Gaussian 09 GINC-KIMIK2031 CBGUSER 000242007 EM64L-G09RevD.01 18-Jan-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 242.1686999999999 0 1 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16312.inp" -scrdir="/scratch/" chk=000242007.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242007 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 13 15 15 16 16 17 18 19 19 19 7 19 14 4 14 27 12 17 18 7 8 12 9 10 20 11 21 11 22 23 24 14 15 16 17 25 18 26 28 29 30 31 32 1.3797 1.4483 1.2046 1.3752 1.4216 1.0271 1.3065 1.3579 1.3578 1.4219 1.4014 1.4694 1.3981 1.3996 1.0958 1.3995 1.0845 1.3956 1.088 1.0903 1.104 1.5099 1.3976 1.3976 1.406 1.089 1.406 1.089 1.0972 1.0972 1.0939 1.0939 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 14 3 17 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 4 4 6 14 14 15 2 2 3 13 13 17 13 13 18 5 5 15 5 5 16 1 1 1 30 30 31 1 3 3 3 4 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 17 17 17 18 18 18 19 19 19 19 19 19 19 14 27 27 12 18 8 12 12 6 9 9 10 20 20 11 21 21 11 22 22 10 23 23 6 24 24 15 16 16 3 13 13 17 25 25 18 26 26 15 28 28 16 29 29 30 31 32 31 32 32 117.9915 118.2855 121.5832 120.1312 118.8352 118.2143 117.8323 119.3631 122.8046 113.3877 124.8401 121.7722 120.8344 119.1921 119.9735 118.7212 121.4792 119.7997 120.178 119.6195 120.2024 120.6619 119.3531 119.985 119.0412 126.2591 114.6997 119.9224 119.9253 120.1198 125.0898 124.2639 110.6463 118.0699 121.1775 120.7474 118.0691 121.1808 120.7448 122.7626 116.0653 121.1721 122.7633 116.0675 121.1692 110.3116 110.2894 101.7485 112.0017 111.0197 111.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 7 14 27 4 4 27 27 3 3 18 18 17 17 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 20 20 7 7 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 15 15 13 13 25 25 13 13 26 26 1 1 1 1 1 3 3 3 3 3 3 4 4 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 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 7 7 19 19 19 4 4 14 14 14 14 12 12 17 17 18 18 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 9 30 31 32 12 12 2 13 2 13 6 24 15 28 16 29 1 9 1 9 10 20 10 20 4 24 4 24 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 2 3 2 3 17 25 17 25 18 26 18 26 5 28 5 28 5 29 5 29 -179.9497 0.0577 62.0135 -62.232 179.8944 -179.9882 0.0118 0.0158 -179.9853 -179.9842 0.0146 -179.9978 0.0008 -0.3853 179.5477 0.3832 -179.5507 -179.9876 0.0052 0.014 -179.9932 -0.003 179.9967 179.9953 -0.005 -179.9575 0.0438 0.0442 -179.9545 179.988 -0.0096 -0.004 179.9984 -0.0003 179.9984 -179.9999 -0.0013 0.0005 -179.9994 179.9982 -0.0017 0.0016 -179.9985 -179.9971 0.0029 -89.0117 90.9895 88.9174 -91.0814 177.9682 -1.2054 0.0431 -179.1305 -177.97 1.2026 -0.045 179.1276 0.1774 -179.7523 179.3547 -0.575 -0.1734 179.7572 -179.3498 0.5808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8111 LenP2D= 26075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.01035 0.01153 0.01322 0.01484 0.01551 0.01609 0.01705 0.01867 0.01919 0.01973 0.01982 0.02026 0.02056 0.02076 0.02082 0.02091 0.02095 0.02104 0.02114 0.02115 0.02117 0.02128 0.02190 0.02456 0.02938 0.04552 0.10022 0.10609 0.14718 0.14944 0.15676 0.15963 0.15991 0.15999 0.16000 0.16007 0.16012 0.16027 0.16036 0.16105 0.16698 0.19579 0.21113 0.21965 0.22006 0.22069 0.22526 0.22605 0.22874 0.23991 0.24524 0.24924 0.25275 0.26788 0.28406 0.33267 0.33478 0.33891 0.33986 0.33993 0.34156 0.34218 0.34363 0.34701 0.34880 0.34923 0.35017 0.35383 0.35672 0.36438 0.38927 0.39686 0.41040 0.41891 0.42068 0.43139 0.44067 0.44306 0.44965 0.45198 0.45821 0.46068 0.46413 0.50656 0.51263 0.52129 0.54696 0.65332 0.88438 RFO step: Lambda=-1.01162563D-06. 1 2 3 0.00136922 0.00000435 0.00000000 0.00000154 0.00000129 0.00000129 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 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 2.65493 2.76890 2.38056 2.61732 2.65311 1.94927 2.49384 2.58667 2.58084 2.70506 2.68630 2.76703 2.67350 2.65965 2.06862 2.66918 2.06675 2.67456 2.06839 2.07037 2.08921 2.85692 2.67735 2.68187 2.66609 2.06720 2.67151 2.07114 2.07001 2.07093 2.09158 2.09158 2.07831 2.05852 2.10533 2.09842 2.07712 2.03280 2.03937 2.06812 2.09021 2.12486 2.01896 2.15902 2.10520 2.11267 2.05341 2.11710 2.08739 2.10911 2.08668 2.08889 2.09640 2.09790 2.10410 2.08242 2.09666 2.10185 2.14629 2.03505 2.05303 2.17234 2.05729 2.16238 2.13002 1.99060 2.07938 2.08214 2.12162 2.07575 2.13033 2.07622 2.15632 2.01891 2.10795 2.15800 2.02021 2.10495 1.94112 1.94132 1.83467 1.91540 1.91481 1.91500 -3.13701 0.00363 1.06882 -1.07193 3.13987 3.08409 0.01636 -0.06417 3.09765 3.00445 -0.11692 3.14100 -0.00360 -0.00789 3.13165 0.01359 -3.12018 3.14125 0.00058 0.00316 -3.13751 -0.00034 -3.14051 3.13767 -0.00249 -3.13646 0.00796 0.00875 -3.13001 -3.14090 0.00038 -0.00032 3.14096 -0.00017 -3.14105 3.13995 -0.00094 -0.00020 3.14124 -3.14149 -0.00004 0.00045 -3.14100 3.14133 -0.00011 -0.40206 2.71973 2.70415 -0.45725 3.13178 -0.00038 0.02319 -3.10896 -3.12408 -0.02832 -0.01795 3.07781 -0.01061 3.13313 3.12132 -0.01812 -0.00062 3.13279 -3.09782 0.03559 0.00013 0.00005 0.00038 0.00007 -0.00009 0.00000 0.00009 0.00008 0.00001 0.00000 0.00012 -0.00003 0.00010 0.00006 -0.00001 0.00008 0.00002 0.00008 0.00002 0.00003 0.00001 0.00010 0.00018 0.00006 0.00002 0.00000 0.00011 0.00004 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00002 0.00013 -0.00006 -0.00007 -0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00007 0.00003 -0.00004 0.00013 -0.00009 -0.00003 -0.00015 0.00018 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00007 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00008 -0.00003 0.00007 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00004 -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 0.00006 -0.00004 0.00001 -0.00008 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00001 0.00021 0.00026 -0.00001 -0.00001 0.00010 0.00009 -0.00008 -0.00010 0.00012 -0.00005 0.00014 0.00000 -0.00001 0.00002 0.00002 0.00010 0.00003 0.00003 0.00000 0.00018 -0.00001 0.00019 0.00004 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00000 0.00012 0.00009 0.00004 -0.00020 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00012 0.00014 -0.00002 0.00000 -0.00010 0.00010 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00011 0.00006 0.00066 -0.00072 0.00003 -0.00013 -0.00031 0.00040 -0.00008 0.00032 -0.00024 -0.00001 -0.00040 0.00041 0.00006 -0.00013 0.00008 -0.00003 -0.00001 0.00005 0.00002 0.00006 -0.00005 0.00000 -0.00002 -0.00001 -0.00062 -0.00055 0.00056 0.00050 0.00052 -0.00061 0.00038 -0.00080 0.00031 -0.00177 -0.00066 -0.00028 0.00035 0.00024 0.00053 0.00026 0.00015 0.00014 0.00007 0.00013 0.00006 -0.00006 -0.00002 -0.00005 -0.00001 0.00081 0.00022 0.00080 0.00021 -0.00012 -0.00014 -0.00006 -0.00007 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00005 -0.00197 -0.00305 -0.00291 -0.00400 -0.00067 -0.00069 0.00024 0.00021 0.00115 0.00116 0.00022 0.00022 -0.00049 -0.00080 -0.00046 -0.00077 -0.00050 -0.00037 -0.00048 -0.00036 0.00026 0.00014 0.00051 -0.00007 -0.00044 0.00007 0.00009 0.00010 0.00019 0.00010 0.00024 -0.00007 0.00012 0.00017 -0.00003 0.00021 0.00009 0.00017 0.00006 0.00007 0.00004 -0.00016 0.00046 -0.00001 0.00002 0.00005 0.00015 0.00019 -0.00001 -0.00002 0.00010 0.00012 0.00000 -0.00020 0.00056 -0.00040 -0.00005 -0.00045 -0.00027 -0.00002 0.00002 0.00000 0.00012 -0.00014 0.00001 0.00004 -0.00013 0.00010 0.00002 0.00003 -0.00005 -0.00005 0.00009 -0.00004 0.00000 -0.00001 0.00001 0.00017 -0.00035 0.00019 -0.00101 0.00138 -0.00042 0.00018 -0.00043 0.00022 0.00023 -0.00046 0.00023 0.00021 0.00059 -0.00084 0.00009 0.00005 -0.00014 0.00014 -0.00013 -0.00001 0.00015 0.00012 0.00015 -0.00013 -0.00012 -0.00015 0.00137 0.00132 -0.00128 -0.00130 -0.00126 0.00210 0.00040 0.00078 0.00222 0.00243 0.00387 -0.00165 0.00036 -0.00051 -0.00044 0.00025 0.00047 0.00005 0.00010 -0.00006 -0.00001 -0.00011 -0.00006 0.00001 0.00006 0.00018 -0.00171 0.00006 -0.00182 0.00001 0.00020 -0.00004 0.00015 0.00006 0.00006 0.00000 0.00000 -0.00001 0.00012 -0.00020 -0.00007 0.00000 -0.00013 0.00000 -0.00013 0.00401 0.00261 0.00237 0.00096 -0.00090 -0.00104 0.00060 0.00046 0.00082 -0.00018 -0.00084 -0.00184 0.00008 0.00001 0.00023 0.00016 0.00043 0.00020 0.00136 0.00113 0.00034 0.00015 0.00073 0.00020 -0.00044 0.00006 0.00019 0.00019 0.00012 0.00000 0.00037 -0.00012 0.00025 0.00016 -0.00003 0.00023 0.00011 0.00028 0.00009 0.00010 0.00004 0.00002 0.00046 0.00018 0.00006 0.00005 0.00023 0.00017 -0.00002 -0.00003 0.00016 0.00018 0.00000 -0.00009 0.00065 -0.00036 -0.00025 -0.00046 -0.00024 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00024 0.00020 0.00004 0.00000 -0.00005 -0.00006 0.00015 -0.00009 -0.00002 0.00004 -0.00002 0.00022 -0.00046 0.00025 -0.00035 0.00066 -0.00039 0.00005 -0.00073 0.00063 0.00015 -0.00014 -0.00001 0.00020 0.00019 -0.00042 0.00015 -0.00008 -0.00007 0.00011 -0.00015 0.00003 0.00017 0.00017 0.00010 -0.00013 -0.00015 -0.00017 0.00075 0.00077 -0.00072 -0.00080 -0.00074 0.00149 0.00079 -0.00003 0.00253 0.00066 0.00322 -0.00194 0.00071 -0.00027 0.00009 0.00051 0.00061 0.00019 0.00017 0.00007 0.00005 -0.00017 -0.00007 -0.00004 0.00005 0.00099 -0.00149 0.00086 -0.00162 -0.00012 0.00006 -0.00010 0.00008 0.00009 0.00008 -0.00001 -0.00001 0.00002 0.00009 -0.00016 -0.00009 -0.00001 -0.00008 -0.00001 -0.00008 0.00205 -0.00044 -0.00055 -0.00303 -0.00155 -0.00173 0.00084 0.00066 0.00198 0.00098 -0.00062 -0.00162 -0.00041 -0.00079 -0.00023 -0.00061 -0.00006 -0.00017 0.00089 0.00078 2.65527 2.76905 2.38128 2.61752 2.65267 1.94933 2.49402 2.58686 2.58096 2.70506 2.68667 2.76691 2.67375 2.65982 2.06858 2.66940 2.06686 2.67484 2.06848 2.07047 2.08925 2.85694 2.67780 2.68205 2.66616 2.06725 2.67174 2.07132 2.07000 2.07090 2.09174 2.09176 2.07832 2.05843 2.10598 2.09806 2.07687 2.03234 2.03913 2.06812 2.09020 2.12486 2.01897 2.15903 2.10519 2.11271 2.05318 2.11730 2.08744 2.10912 2.08663 2.08883 2.09655 2.09781 2.10408 2.08246 2.09664 2.10206 2.14583 2.03529 2.05268 2.17300 2.05690 2.16244 2.12929 1.99123 2.07954 2.08200 2.12161 2.07594 2.13052 2.07580 2.15646 2.01883 2.10789 2.15811 2.02006 2.10498 1.94129 1.94149 1.83476 1.91528 1.91466 1.91483 -3.13625 0.00440 1.06810 -1.07272 3.13913 3.08558 0.01715 -0.06419 3.10017 3.00511 -0.11370 3.13907 -0.00289 -0.00816 3.13174 0.01410 -3.11957 3.14144 0.00076 0.00323 -3.13745 -0.00051 -3.14058 3.13763 -0.00244 -3.13547 0.00647 0.00962 -3.13163 -3.14102 0.00044 -0.00042 3.14104 -0.00008 -3.14097 3.13994 -0.00095 -0.00019 3.14133 3.14154 -0.00013 0.00043 -3.14108 3.14132 -0.00019 -0.40001 2.71929 2.70360 -0.46028 3.13022 -0.00211 0.02403 -3.10830 -3.12210 -0.02734 -0.01858 3.07619 -0.01102 3.13234 3.12109 -0.01873 -0.00068 3.13262 -3.09693 0.03637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000057 0.004029 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470507e-06 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 3 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 13 15 15 16 16 17 18 19 19 19 7 19 14 4 14 27 12 17 18 7 8 12 9 10 20 11 21 11 22 23 24 14 15 16 17 25 18 26 28 29 30 31 32 1.4049 1.4652 1.2597 1.385 1.404 1.0315 1.3197 1.3688 1.3657 1.4315 1.4215 1.4642 1.4148 1.4074 1.0947 1.4125 1.0937 1.4153 1.0945 1.0956 1.1056 1.5118 1.4168 1.4192 1.4108 1.0939 1.4137 1.096 1.0954 1.0959 1.1068 1.1068 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 7 4 4 14 3 17 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 4 4 6 14 14 15 2 2 3 13 13 17 13 13 18 5 5 15 5 5 16 1 1 1 30 30 31 1 3 3 3 4 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 17 17 17 18 18 18 19 19 19 19 19 19 19 14 27 27 12 18 8 12 12 6 9 9 10 20 20 11 21 21 11 22 22 10 23 23 6 24 24 15 16 16 3 13 13 17 25 25 18 26 26 15 28 28 16 29 29 30 31 32 31 32 32 117.9444 120.6264 120.2306 119.0101 116.4708 116.8472 118.4945 119.76 121.7452 115.6781 123.7027 120.6192 121.0471 117.652 121.3009 119.5989 120.8433 119.5578 119.6843 120.1147 120.201 120.5561 119.314 120.1299 120.4269 122.9732 116.5997 117.6302 124.4661 117.874 123.8954 122.0413 114.0529 119.14 119.298 121.5597 118.9315 122.0589 118.9586 123.5479 115.6751 120.7769 123.6444 115.7495 120.6045 111.2178 111.2294 105.1186 109.7445 109.7103 109.7214 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 7 7 7 14 27 4 4 27 27 3 3 18 18 17 17 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 20 20 7 7 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 15 15 13 13 25 25 13 13 26 1 1 1 1 1 3 3 3 3 3 3 4 4 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 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 7 7 19 19 19 4 4 14 14 14 14 12 12 17 17 18 18 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 9 30 31 32 12 12 2 13 2 13 6 24 15 28 16 29 1 9 1 9 10 20 10 20 4 24 4 24 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 2 3 2 3 17 25 17 25 18 26 18 26 5 28 5 28 5 29 5 -179.7372 0.2078 61.2388 -61.4169 179.9013 176.7055 0.9376 -3.6765 177.4822 172.1423 -6.699 179.9663 -0.2064 -0.4522 179.4305 0.7786 -178.7731 179.9803 0.0334 0.181 -179.7658 -0.0196 -179.9377 179.7755 -0.1426 -179.706 0.456 0.5015 -179.3365 -179.9605 0.0216 -0.0181 179.964 -0.0095 -179.9691 179.9056 -0.0539 -0.0117 179.98 180.0059 -0.0024 0.0255 -179.9661 179.985 -0.0066 -23.0361 155.8293 154.9362 -26.1984 179.4376 -0.0215 1.3287 -178.1304 -178.9964 -1.6225 -1.0287 176.3453 -0.6078 179.5152 178.8386 -1.0383 -0.0354 179.4955 -177.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 242.1686999999999 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.768055 0.000000 4.820340 2.332533 0.000000 3.996573 2.774874 1.375193 0.000000 9.308889 5.069636 5.013011 6.375690 0.000000 2.341591 5.012073 3.659946 2.393685 8.643407 0.000000 1.379734 6.386011 4.804871 3.676402 9.651679 1.421919 0.000000 3.628105 4.941571 4.238199 2.863043 9.222431 1.401398 2.417947 0.000000 2.462235 7.439972 6.081770 4.855473 10.999733 2.463790 1.398148 2.812851 0.000000 4.158532 6.233104 5.636751 4.261580 10.620935 2.435842 2.783188 1.399569 2.428644 0.000000 3.706951 7.359942 6.416839 5.075605 11.426966 2.819424 2.407051 2.422861 1.399475 1.395605 0.000000 2.690130 4.079087 2.308926 1.306496 7.216326 1.469354 2.495958 2.520736 3.792536 3.799212 4.288170 0.000000 7.129219 2.403861 2.411265 3.697831 2.799927 6.058648 7.212214 6.489794 8.491948 7.880976 8.771943 4.717500 0.000000 6.202479 1.204572 1.421592 2.401013 4.309352 4.793350 6.058885 5.062576 7.256217 6.438759 7.404620 3.594340 1.509851 0.000000 7.730546 3.277377 3.259970 4.516032 2.426266 6.795224 7.891089 7.267053 9.181184 8.644903 9.502950 5.448447 1.397631 2.517595 0.000000 7.731119 3.276788 3.260776 4.516871 2.426277 6.796253 7.891944 7.268241 9.182095 8.646076 9.504007 5.449478 1.397596 2.517602 2.422197 0.000000 8.812088 4.541763 4.496415 5.816312 1.357857 8.071462 9.100658 8.617206 10.427522 10.003758 10.822383 6.674781 2.404034 3.795474 1.405965 2.760713 0.000000 8.812571 4.541385 4.496986 5.816954 1.357825 8.072307 9.101379 8.618190 10.428302 10.004754 10.823292 6.675598 2.404025 3.795500 2.760696 1.406000 2.330406 0.000000 1.448345 8.209388 6.206977 5.441339 10.484044 3.682679 2.424287 4.839372 2.861267 5.072111 4.259001 4.135024 8.455664 7.607286 9.004431 9.005176 10.013728 10.014367 0.000000 4.499208 4.084899 3.857570 2.553622 8.685201 2.159295 3.414733 1.095763 3.908601 2.166069 3.414939 2.746057 5.897483 4.408270 6.700842 6.702143 8.074523 8.075586 5.802435 0.000000 2.760484 8.460627 6.975209 5.813896 11.802241 3.451646 2.171270 3.897252 1.084466 3.407270 2.154781 4.666411 9.383365 8.209840 10.040933 10.041753 11.244979 11.245689 2.571390 4.992978 0.000000 5.246069 6.503326 6.274399 4.917263 11.165716 3.416306 3.871209 2.155875 3.413950 1.088022 2.158527 4.674048 8.381464 6.892737 9.154190 9.155429 10.536078 10.537139 6.140082 2.484755 4.303782 0.000000 4.606616 8.344597 7.494798 6.144992 12.507105 3.909743 3.395195 3.410572 2.154830 2.158125 1.090327 5.378471 9.836253 8.449092 10.564878 10.565946 11.894120 11.895050 4.920110 4.313972 2.472906 2.487862 0.000000 2.234953 4.777478 2.641471 2.152178 7.116041 2.175657 2.638498 3.462940 4.035610 4.611492 4.833405 1.103994 4.897781 4.055385 5.534521 5.535663 6.626468 6.627384 3.574634 3.826842 4.718368 5.573470 5.902458 0.000000 7.575977 3.347681 3.356296 4.426729 3.404959 6.583204 7.673195 7.001195 8.913625 8.335923 9.194685 5.327543 2.171450 2.740689 1.089008 3.416441 2.174453 3.849291 8.846589 6.442834 9.775536 8.822036 10.233273 5.472477 0.000000 7.577112 3.346707 3.357780 4.428349 3.404939 6.585193 7.674859 7.003487 8.915391 8.338185 9.196726 5.329518 2.171450 2.740772 3.416464 1.089004 3.849301 2.174453 8.848031 6.445335 9.777131 8.824416 10.235332 5.474631 4.329216 0.000000 4.665811 3.229033 1.027089 2.103703 4.710189 4.021976 4.943708 4.860169 6.303363 6.232456 6.840689 2.557474 2.524643 2.131132 3.211742 3.212860 4.260275 4.261084 5.950030 4.656845 7.092197 6.976648 7.930794 2.436081 3.410489 3.412454 0.000000 9.462866 5.391027 5.342686 6.617641 2.087323 8.802252 9.789648 9.361049 11.108716 10.728785 11.523714 7.425316 3.412140 4.698317 2.185768 3.857202 1.097211 3.304755 10.617576 8.835863 11.901072 11.261782 12.587089 7.336515 2.530671 4.945369 5.073014 0.000000 9.463610 5.390437 5.343505 6.618606 2.087321 8.803587 9.790790 9.362622 11.109971 10.730399 11.525189 7.426580 3.412111 4.698327 3.857189 2.185770 3.304779 1.097212 10.618593 8.837559 11.902215 11.263513 12.588608 7.337942 4.945364 2.530615 5.074182 4.169922 0.000000 2.096253 8.689135 6.767174 5.936353 11.103943 4.044953 2.737243 5.064721 2.849876 5.126281 4.189824 4.652692 9.036253 8.142813 9.478585 9.708215 10.523399 10.722907 1.093908 6.065410 2.376716 6.151353 4.723931 4.193869 9.203050 9.621456 6.561681 11.055487 11.393295 0.000000 2.096001 8.689024 6.767116 5.936639 11.103428 4.046061 2.738461 5.066276 2.851871 5.128264 4.191997 4.653157 9.035925 8.142648 9.707201 9.478858 10.721887 10.523487 1.093936 6.066847 2.378754 6.153424 4.726247 4.194111 9.619893 9.204007 6.561491 11.391930 11.055878 1.813824 0.000000 1.987509 8.407124 6.246773 5.704120 10.130781 4.325636 3.261581 5.607751 3.916109 6.013246 5.303735 4.433340 8.337894 7.668225 8.819283 8.820293 9.711563 9.712435 1.097737 6.484703 3.667821 7.095754 6.006411 3.634550 8.716156 8.718066 5.814588 10.278291 10.279702 1.806407 1.806451 0.000000 0.9344354 0.1323536 0.1207903 -10.01617 -9.97140 -9.96014 -9.94717 -9.94716 -9.94265 -9.94199 -9.92915 -9.92913 -9.91777 -9.91158 -9.91032 -9.90356 -9.90050 -0.99750 -0.99400 -0.93728 -0.88012 -0.80150 -0.78133 -0.75295 -0.70926 -0.70643 -0.68881 -0.64682 -0.62166 -0.58914 -0.58688 -0.55356 -0.55287 -0.53528 -0.50471 -0.48606 -0.47865 -0.45725 -0.44316 -0.43581 -0.43383 -0.42355 -0.40658 -0.40179 -0.40014 -0.39450 -0.38819 -0.37755 -0.37046 -0.36581 -0.35910 -0.34037 -0.33338 -0.32435 -0.31717 -0.29225 -0.28932 -0.27635 -0.25920 -0.25392 -0.23515 -0.22375 -0.21515 -0.20516 -0.19205 -0.08540 -0.07242 -0.06161 -0.02986 -0.02296 0.00596 0.03662 0.04671 0.06922 0.08271 0.08996 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0.89584 0.79586 0.93933 0.05747 0.17888 0.17663 1.17443 0.81419 0.76977 0.48202 0.88913 0.77686 0.91839 0.16269 0.19980 0.12912 1.17443 0.81419 0.76977 0.48206 0.89228 0.79391 0.89821 0.16454 0.20681 0.12012 1.17433 0.81427 0.75156 0.68142 0.86153 0.81989 0.96888 0.14403 0.13789 0.18214 0.51068 0.20510 0.51939 0.23413 0.51856 0.24662 0.51835 0.25149 0.50865 0.23237 0.51441 0.23079 0.51441 0.23076 0.49225 0.20919 0.51515 0.23927 0.51515 0.23929 0.51642 0.25612 0.51640 0.25609 0.51434 0.24316 -4.5570 -4.7420 -1.0082 6.6535 -107.0242 -108.8191 -105.4809 6.3399 0.9506 -1.5817 0.0839 -1.7111 1.6272 6.3399 0.9506 -1.5817 -306.9844 -27.7470 -41.4433 -77.7804 -11.3100 -8.0496 41.0063 -1.4756 -17.7283 -27.8012 -10471.6025 -1154.3072 -388.8402 256.8042 128.6217 -73.8580 -80.0318 71.2748 -108.9690 -1759.2324 -1590.9032 -275.5083 -49.4858 18.2882 -41.7896 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 0 242.1686999999999 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.884832 0.000000 4.857715 2.351745 0.000000 4.086668 2.816784 1.385027 0.000000 9.426582 5.112700 5.147217 6.515770 0.000000 2.401201 5.115036 3.665642 2.417190 8.776246 0.000000 1.404930 6.483855 4.803190 3.708165 9.760001 1.431455 0.000000 3.703721 5.080707 4.265504 2.881406 9.388622 1.421531 2.451810 0.000000 2.486195 7.559041 6.092783 4.888432 11.127178 2.472557 1.414755 2.830386 0.000000 4.233578 6.388210 5.671544 4.288194 10.795574 2.462783 2.830794 1.407429 2.455767 0.000000 3.756182 7.511615 6.448002 5.112751 11.588731 2.841492 2.443483 2.440676 1.412467 1.415318 0.000000 2.767045 4.126959 2.299849 1.319682 7.340634 1.464248 2.504769 2.520929 3.805385 3.810637 4.305606 0.000000 7.162637 2.427616 2.446820 3.747475 2.858847 6.107709 7.236948 6.583537 8.539274 7.985544 8.859687 4.740556 0.000000 6.243106 1.259737 1.403965 2.422942 4.368793 4.838776 6.086736 5.154810 7.307687 6.544127 7.495782 3.596216 1.511819 0.000000 8.461895 2.880728 3.697195 4.893941 2.449192 7.288315 8.475030 7.623956 9.740331 9.001812 9.967068 5.977872 1.416791 2.505911 0.000000 7.081401 3.697690 2.942214 4.305079 2.450131 6.457184 7.400704 7.165851 8.770167 8.565943 9.278414 5.016457 1.419184 2.593858 2.429299 0.000000 9.464766 4.278060 4.856371 6.144632 1.368806 8.507395 9.618992 8.943567 10.931849 10.334852 11.246998 7.135253 2.438120 3.805383 1.410836 2.767541 0.000000 8.310555 4.843985 4.335741 5.708825 1.365722 7.840153 8.730863 8.575294 10.116883 9.975977 10.670061 6.388630 2.440040 3.862892 2.765606 1.413704 2.329662 0.000000 1.465238 8.343586 6.271288 5.550830 10.625733 3.746139 2.459693 4.910798 2.878984 5.135472 4.290999 4.231450 8.509741 7.667178 9.818221 8.312793 10.756356 9.465515 0.000000 4.559135 4.222414 3.867314 2.534566 8.842878 2.159494 3.433310 1.094665 3.924784 2.186320 3.442877 2.713995 5.991544 4.502274 6.920192 6.737711 8.282896 8.139618 5.864062 0.000000 2.764613 8.580889 6.989440 5.856420 11.922747 3.468039 2.187284 3.923970 1.093675 3.441849 2.171468 4.689919 9.424204 8.257741 10.656037 9.555029 11.802371 10.864267 2.559009 5.018432 0.000000 5.327944 6.682777 6.324772 4.949335 11.362960 3.452623 3.925336 2.173641 3.446636 1.094544 2.181669 4.692351 8.515045 7.027436 9.430209 9.214124 10.801571 10.623682 6.206610 2.525338 4.343150 0.000000 4.649719 8.510676 7.533114 6.187769 12.677045 3.937077 3.433098 3.434786 2.170407 2.181775 1.095591 5.401159 9.934969 8.552972 11.022687 10.369437 12.316446 11.762879 4.938108 4.353885 2.488378 2.515858 0.000000 2.344943 4.747199 2.557889 2.133525 7.150394 2.194528 2.681877 3.486741 4.093656 4.656451 4.891953 1.105562 4.817772 3.959591 6.124436 4.805844 7.133046 6.091055 3.721197 3.805137 4.789643 5.620786 5.967128 0.000000 8.790173 2.570589 4.004834 4.998396 3.435579 7.375299 8.644977 7.522899 9.829809 8.851139 9.914557 6.184191 2.172740 2.681075 1.093917 3.423113 2.191493 3.859210 10.189258 6.718196 10.795515 9.169185 10.934722 6.496453 0.000000 6.286453 4.067385 2.721758 3.969045 3.418527 5.882760 6.703367 6.722436 8.083109 8.092457 8.688617 4.455729 2.206018 2.874260 3.441878 1.096001 3.861095 2.167987 7.462542 6.429986 8.810222 8.818258 9.775991 4.110281 4.356804 0.000000 4.628820 3.251320 1.031511 2.102600 4.886140 3.972710 4.875115 4.843415 6.250647 6.219638 6.814019 2.509490 2.568722 2.107081 3.904856 2.581506 4.847010 3.909716 5.947377 4.631831 7.039033 6.983602 7.909594 2.295737 4.432409 2.141581 0.000000 10.473684 4.964844 5.824775 7.063346 2.091129 9.440970 10.586505 9.799608 11.876704 11.173183 12.135779 8.100825 3.439258 4.688757 2.184481 3.862418 1.095404 3.304210 11.774485 9.083331 12.766448 11.581110 13.192217 8.144099 2.543966 4.955106 5.875655 0.000000 8.542334 5.820093 5.035202 6.374090 2.089639 8.342048 9.104379 9.189984 10.503894 10.571599 11.163052 6.894818 3.441129 4.771090 3.860926 2.185638 3.305712 1.095888 9.587326 8.846682 11.176093 11.280857 12.253200 6.454371 4.954214 2.502568 4.453256 4.173295 0.000000 2.132095 8.819176 6.843980 6.052647 11.271805 4.113269 2.782827 5.135133 2.866330 5.183685 4.213017 4.754419 9.109696 8.213246 10.357056 9.013596 11.329068 10.172429 1.106814 6.129058 2.358051 6.209137 4.727763 4.347185 10.656366 8.234889 6.571316 12.310426 10.346596 0.000000 2.132238 8.863935 6.849862 6.057285 11.265504 4.116874 2.784258 5.138993 2.866214 5.186583 4.214307 4.760421 9.115508 8.233493 10.461002 8.893214 11.416012 10.064442 1.106814 6.133957 2.354847 6.212343 4.728326 4.357318 10.834572 7.987623 6.582797 12.454309 10.154925 1.810463 0.000000 2.048676 8.611273 6.399689 5.900654 10.346114 4.449409 3.333678 5.735032 3.950977 6.115584 5.357849 4.615033 8.465326 7.800126 9.781213 8.106608 10.601741 9.151069 1.099797 6.607790 3.652982 7.201167 6.034849 3.868759 10.252703 7.221803 5.906102 11.631309 9.165499 1.804348 1.804472 0.000000 0.9339701 0.1309967 0.1159152 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8074 LenP2D= 25906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.539020955963 -854.407492736315 0.131528219648 -854.737548225227 -0.330055488912 -854.779343513756 -0.041795288529 -854.822860275036 -0.043516761280 -854.827195841549 -0.004335566513 -854.827601470020 -0.000405628471 -854.827643597587 -0.000042127568 -854.827655360155 -0.000011762567 -854.827560100576 0.000095259579 -854.827559465964 0.000000634611 -854.827560428081 -0.000000962116 -854.827560428615 -0.000000000534 -854.827560460388 -0.000000031773 -854.827560462158 -0.000000001770 -854.827560462272 -0.000000000114 -854.827560462258 0.000000000014 -854.827560462285 -0.000000000027 -854.827560462 18 8.515421499711e+02 -4.485442934052e+03 1.532892457444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79288026e+00 -1.86562760e+00 -3.96657642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005272296 -0.007805866 -0.001913412 -0.010278713 0.071419337 0.016652664 0.002307245 0.009423300 0.002120110 0.001666412 0.005308351 0.001192337 0.011256345 -0.004935794 -0.001316444 0.005497047 -0.003018774 -0.000811634 0.009433996 0.003152808 0.000528304 0.006201551 0.013245504 0.002948751 -0.003698428 -0.003432055 -0.000732309 0.002654448 0.010575895 0.002377222 -0.012469349 0.001520058 0.000593986 -0.012642847 -0.002893071 -0.000450209 -0.014181348 0.006274908 0.001687905 0.004774496 -0.074377859 -0.017211941 0.004702984 0.000059188 -0.008968599 0.005172550 -0.003904775 0.007950929 0.002779150 -0.000185874 -0.005303724 0.002900903 -0.002480311 0.004532911 0.012117585 -0.005043147 -0.001342078 0.001013763 -0.002241552 -0.000534044 -0.004329758 -0.004375191 -0.000934980 -0.001274608 0.004332817 0.001016986 -0.003588386 0.000945316 0.000283642 0.005441357 0.000427879 0.000018721 -0.001565675 0.001392097 -0.003064151 -0.001454191 -0.000077475 0.003415300 0.002723322 -0.003259402 -0.000793017 -0.000389411 -0.000083764 0.000841899 -0.000414964 0.000280233 -0.000783650 -0.006973565 -0.001016607 -0.005198838 -0.006774509 -0.003277036 0.004442567 -0.005879696 -0.005949138 -0.001245203 0.074377859 0.011914972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.841493736792 -854.842003384404 -0.000509647612 -854.841971934379 0.000031450025 -854.842008459587 -0.000036525207 -854.841999704481 0.000008755106 -854.841997465788 0.000002238692 -854.842000215967 -0.000002750179 -854.842000199857 0.000000016110 -854.842000259488 -0.000000059631 -854.842000264299 -0.000000004811 -854.842000264398 -0.000000000099 -854.842000264440 -0.000000000042 -854.842000264 12 8.507967983865e+02 -4.462147609872e+03 1.521635582573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13231 0.85940 0.94160 0.90301 1.15689 0.96735 1.31071 0.36688 0.17153 0.48178 1.13255 0.85914 0.97883 0.85571 1.32591 1.03472 1.00737 0.44869 0.21083 0.36564 1.15922 0.83103 0.83504 0.73227 0.92284 0.98377 1.17633 0.11791 0.17918 0.46980 1.15990 0.83009 0.90198 0.78115 0.83150 1.16308 0.86646 -0.06802 0.21178 0.26432 1.15983 0.83029 0.89724 0.74442 1.12594 0.94489 0.83283 0.24447 0.03025 0.19218 1.17431 0.81393 0.75291 0.43897 0.89212 0.91924 0.81269 -0.11927 -0.19818 0.22961 1.17446 0.81386 0.77344 0.34818 0.95187 0.76574 0.80871 -0.01603 -0.04979 0.20717 1.17440 0.81401 0.75548 0.56672 0.94747 0.92225 0.73578 0.10138 0.10868 0.21801 1.17431 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0.21677 0.51542 0.23730 0.51570 0.24079 0.51134 0.26232 0.51139 0.26266 0.51290 0.24234 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.291456 -0.219373 -0.407387 0.057735 -0.002344 0.283665 0.222400 -0.344166 -0.349076 -0.245518 -0.226610 -0.369445 0.277236 0.182623 -0.283575 -0.310786 -0.322549 -0.328112 -0.534459 0.286417 0.241273 0.233401 0.228632 0.247141 0.272626 0.224244 0.289619 0.247276 0.243518 0.226345 0.225948 0.244760 0.00000 -1.98606290e+00 -1.97924324e+00 4.39487655e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0481 -5.0307 0.1117 7.1277 -103.1479 -103.5189 -113.1366 8.7385 -2.1197 -3.3894 3.4533 3.0822 -6.5355 8.7385 -2.1197 -3.3894 -303.2277 -42.7092 -22.1969 -61.7285 14.0373 -14.4949 10.1726 -0.4269 -1.5293 -19.1358 -10497.0626 -1338.8204 -200.0513 456.1210 20.1533 -124.7981 31.8620 180.8516 41.2224 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-0.000017827 0.000018814 -0.000006685 -0.000027643 0.000006524 -0.000001121 0.000047330 -0.000001687 0.000053896 0.000000352 0.000003249 -0.000006809 0.000001418 -0.000041988 0.000046689 0.000008703 0.000003335 0.000009667 -0.000004697 -0.000017226 -0.000023945 0.000013678 0.000011563 -0.000002316 -0.000033946 -0.000011444 -0.000019745 -0.000029658 -0.000024983 0.000035393 -0.000013105 -0.000004056 0.000003288 242.1686999999999 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000242007 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32379.inp" -scrdir="/scratch/" chk=000242007-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 000242007 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000514 0.000098 0.069869 0.019166 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.344686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.8732487128 216 508 216 67 67 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 32 32 32 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 0 242.1686999999999 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.884832 0.000000 4.857715 2.351745 0.000000 4.086668 2.816785 1.385026 0.000000 9.426582 5.112700 5.147218 6.515771 0.000000 2.401202 5.115037 3.665642 2.417190 8.776247 0.000000 1.404930 6.483856 4.803190 3.708165 9.760001 1.431456 0.000000 3.703721 5.080708 4.265504 2.881406 9.388623 1.421530 2.451809 0.000000 2.486195 7.559041 6.092782 4.888431 11.127178 2.472557 1.414754 2.830385 0.000000 4.233578 6.388211 5.671543 4.288194 10.795574 2.462783 2.830794 1.407429 2.455767 0.000000 3.756182 7.511616 6.448002 5.112751 11.588732 2.841491 2.443483 2.440676 1.412468 1.415318 0.000000 2.767045 4.126959 2.299849 1.319681 7.340634 1.464249 2.504769 2.520929 3.805384 3.810637 4.305606 0.000000 7.162637 2.427615 2.446820 3.747475 2.858847 6.107709 7.236948 6.583537 8.539274 7.985544 8.859687 4.740556 0.000000 6.243107 1.259736 1.403966 2.422943 4.368794 4.838777 6.086737 5.154811 7.307687 6.544128 7.495783 3.596217 1.511819 0.000000 8.461895 2.880728 3.697195 4.893941 2.449192 7.288316 8.475030 7.623956 9.740330 9.001812 9.967068 5.977872 1.416791 2.505911 0.000000 7.081400 3.697689 2.942214 4.305079 2.450132 6.457184 7.400704 7.165851 8.770167 8.565943 9.278414 5.016456 1.419184 2.593858 2.429299 0.000000 9.464766 4.278060 4.856371 6.144632 1.368807 8.507395 9.618992 8.943567 10.931848 10.334852 11.246998 7.135253 2.438120 3.805382 1.410836 2.767542 0.000000 8.310556 4.843985 4.335741 5.708825 1.365721 7.840154 8.730864 8.575294 10.116883 9.975977 10.670061 6.388631 2.440040 3.862892 2.765605 1.413704 2.329662 0.000000 1.465238 8.343586 6.271288 5.550830 10.625733 3.746139 2.459693 4.910797 2.878984 5.135472 4.290999 4.231450 8.509740 7.667179 9.818221 8.312793 10.756355 9.465515 0.000000 4.559135 4.222415 3.867314 2.534566 8.842878 2.159493 3.433310 1.094665 3.924784 2.186320 3.442877 2.713995 5.991544 4.502275 6.920192 6.737710 8.282897 8.139619 5.864061 0.000000 2.764613 8.580890 6.989440 5.856419 11.922748 3.468038 2.187284 3.923969 1.093675 3.441849 2.171468 4.689919 9.424204 8.257741 10.656037 9.555029 11.802371 10.864267 2.559009 5.018432 0.000000 5.327944 6.682778 6.324771 4.949334 11.362961 3.452622 3.925336 2.173641 3.446637 1.094544 2.181670 4.692351 8.515045 7.027436 9.430208 9.214123 10.801571 10.623682 6.206610 2.525337 4.343149 0.000000 4.649719 8.510676 7.533114 6.187769 12.677046 3.937077 3.433098 3.434786 2.170408 2.181775 1.095591 5.401159 9.934969 8.552972 11.022687 10.369437 12.316446 11.762880 4.938109 4.353885 2.488378 2.515858 0.000000 2.344943 4.747200 2.557889 2.133525 7.150395 2.194529 2.681877 3.486741 4.093655 4.656451 4.891953 1.105562 4.817772 3.959592 6.124436 4.805844 7.133047 6.091056 3.721197 3.805137 4.789643 5.620786 5.967128 0.000000 8.790173 2.570589 4.004835 4.998396 3.435579 7.375299 8.644978 7.522899 9.829809 8.851139 9.914558 6.184191 2.172740 2.681074 1.093918 3.423113 2.191493 3.859210 10.189258 6.718197 10.795515 9.169185 10.934722 6.496454 0.000000 6.286453 4.067385 2.721758 3.969045 3.418527 5.882760 6.703368 6.722436 8.083108 8.092457 8.688617 4.455729 2.206019 2.874260 3.441878 1.096001 3.861096 2.167987 7.462542 6.429986 8.810222 8.818258 9.775992 4.110281 4.356804 0.000000 4.628821 3.251320 1.031511 2.102601 4.886140 3.972711 4.875116 4.843416 6.250647 6.219639 6.814020 2.509490 2.568722 2.107081 3.904856 2.581505 4.847010 3.909716 5.947377 4.631832 7.039034 6.983603 7.909595 2.295738 4.432410 2.141581 0.000000 10.473685 4.964844 5.824775 7.063347 2.091129 9.440971 10.586506 9.799608 11.876704 11.173184 12.135779 8.100826 3.439258 4.688757 2.184482 3.862419 1.095405 3.304210 11.774485 9.083332 12.766449 11.581110 13.192218 8.144100 2.543966 4.955107 5.875655 0.000000 8.542334 5.820092 5.035203 6.374090 2.089639 8.342048 9.104379 9.189984 10.503893 10.571599 11.163052 6.894818 3.441129 4.771090 3.860925 2.185638 3.305712 1.095888 9.587327 8.846682 11.176093 11.280857 12.253201 6.454372 4.954214 2.502568 4.453255 4.173295 0.000000 2.132094 8.819176 6.843980 6.052646 11.271805 4.113269 2.782826 5.135132 2.866329 5.183684 4.213016 4.754418 9.109696 8.213246 10.357056 9.013595 11.329068 10.172429 1.106813 6.129057 2.358051 6.209137 4.727763 4.347185 10.656366 8.234889 6.571316 12.310426 10.346596 0.000000 2.132237 8.863936 6.849862 6.057285 11.265504 4.116873 2.784258 5.138992 2.866213 5.186582 4.214306 4.760421 9.115508 8.233494 10.461002 8.893214 11.416012 10.064442 1.106814 6.133956 2.354847 6.212342 4.728327 4.357318 10.834572 7.987623 6.582797 12.454310 10.154925 1.810462 0.000000 2.048676 8.611273 6.399689 5.900653 10.346114 4.449409 3.333677 5.735032 3.950977 6.115583 5.357849 4.615033 8.465326 7.800127 9.781213 8.106608 10.601741 9.151070 1.099797 6.607789 3.652982 7.201167 6.034849 3.868758 10.252703 7.221803 5.906102 11.631310 9.165500 1.804348 1.804472 0.000000 C14H13N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:19,10,11,8,9,15,16,17,18,12,13,6,7,14,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s6;s7;s8;s9s10;s4s6;;s2s3s13;s13;s13;s5s15;s5s16;s1;s8;s9;s10;s11;s12;s15;s16;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9339703 0.1309967 0.1159152 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= 9870 NPrTT= 51159 LenC2= 8074 LenP2D= 25906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.556681696855 -854.323521052412 0.233160644443 -854.742778143472 -0.419257091060 -854.792655076485 -0.049876933013 -854.835305279198 -0.042650202713 -854.841003369706 -0.005698090508 -854.841875329903 -0.000871960197 -854.841982486629 -0.000107156726 -854.842016722132 -0.000034235503 -854.841965487607 0.000051234525 -854.841964012511 0.000001475097 -854.841965860858 -0.000001848347 -854.841965886915 -0.000000026057 -854.841965949080 -0.000000062166 -854.841965952818 -0.000000003738 -854.841965953010 -0.000000000192 -854.841965953029 -0.000000000019 -854.841965953052 -0.000000000022 -854.841965953 18 8.507970399100e+02 -4.462148085569e+03 1.521635830993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753462. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 1.11D+03 2.53D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 2.82D+02 4.29D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 1.50D+00 1.09D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 1.20D-03 4.85D-03. 78 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 2.16D-07 6.60D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 1.56D-11 3.14D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.58D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.915 1.929 194.065 7.054 -6.984 82.222 639.277 -23.173 423.026 17.669 -21.071 130.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819S 2018-01-18T19:52:30.000+01:00 -18.80914 -18.74695 -14.07450 -14.04787 -14.01149 -10.01691 -9.97973 -9.96554 -9.95056 -9.94936 -9.94921 -9.94733 -9.93725 -9.92731 -9.92725 -9.91971 -9.91794 -9.91144 -9.90916 -0.98436 -0.97350 -0.92736 -0.87622 -0.80244 -0.77998 -0.75024 -0.70712 -0.70452 -0.68910 -0.64843 -0.62237 -0.59272 -0.58236 -0.55650 -0.55505 -0.53723 -0.50500 -0.48624 -0.47864 -0.44922 -0.44612 -0.43527 -0.42773 -0.42421 -0.40703 -0.40445 -0.40129 -0.39612 -0.38815 -0.37921 -0.36929 -0.36008 -0.35486 -0.33844 -0.33357 -0.32398 -0.32119 -0.29497 -0.28949 -0.26982 -0.25805 -0.25364 -0.24094 -0.21817 -0.21662 -0.21064 -0.19542 -0.10470 -0.07868 -0.06375 -0.03586 -0.01261 0.00195 0.02639 0.03727 0.07555 0.07871 0.08686 0.09374 0.09947 0.10673 0.12958 0.13274 0.13728 0.14020 0.14220 0.15176 0.15361 0.15525 0.15804 0.16788 0.17166 0.18162 0.19258 0.20179 0.21619 0.22111 0.23344 0.23999 0.24818 0.25002 0.25974 0.26499 0.27005 0.27532 0.28064 0.28420 0.28580 0.29695 0.30063 0.31289 0.31697 0.32004 0.32646 0.33934 0.34609 0.35290 0.35956 0.36192 0.36872 0.37387 0.37517 0.38400 0.38698 0.39688 0.40085 0.40601 0.40811 0.41454 0.41983 0.42522 0.42812 0.43612 0.43780 0.45071 0.46304 0.47408 0.49292 0.50227 0.52056 0.52981 0.54729 0.56455 0.58079 0.58884 0.60350 0.60465 0.60819 0.62085 0.62787 0.63046 0.65153 0.65431 0.66478 0.68198 0.68945 0.72861 0.75083 0.76542 0.78294 0.79397 0.81886 0.83073 0.84691 0.85183 0.86610 0.90972 0.91508 0.92037 0.92763 0.94405 0.96145 0.99258 0.99724 1.01812 1.03249 1.03718 1.05344 1.06486 1.08134 1.08262 1.11348 1.13684 1.15723 1.17343 1.18604 1.25875 1.27887 1.28868 1.30823 1.32994 1.35237 1.46607 1.47484 1.53153 1.67949 1.77155 22.26678 22.27938 22.49612 22.49638 22.49888 22.51998 22.57087 22.58587 22.59908 22.65137 22.66153 22.68923 22.70358 22.77116 31.42311 31.49505 31.53024 41.54266 41.54610 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.291450 -0.219379 -0.407407 0.057720 -0.002338 0.283577 0.222440 -0.344146 -0.349022 -0.245514 -0.226646 -0.369399 0.277351 0.182586 -0.283640 -0.310800 -0.322555 -0.328152 -0.534513 0.286411 0.241280 0.233386 0.228632 0.247137 0.272648 0.224257 0.289626 0.247286 0.243525 0.226352 0.225967 0.244777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.291450 -0.219379 -0.117781 0.057720 -0.002338 0.283577 0.222440 -0.057735 -0.107742 -0.012127 0.001986 -0.122262 0.277351 0.182586 -0.010992 -0.086543 -0.075269 -0.084628 0.162584 0.00000 -2.08053733e+00 1.87510063e+00 1.38144148e-01 3.64914987e+02 1.92881694e+00 1.94064728e+02 7.05382469e+00 -6.98358001e+00 8.22222253e+01 -8.2299 -3.2211 -1.5815 -0.0009 -0.0007 -0.0003 21.2603 31.4159 38.8592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1145 31.3796 38.8128 60.8810 99.5333 113.5908 119.4183 164.2862 174.7955 193.3609 226.6583 247.5999 272.4383 274.4281 336.6103 360.1312 366.9485 397.3838 429.2572 481.7245 498.1962 510.5554 543.0689 568.7574 627.6866 635.9967 659.9367 668.9528 688.6289 743.1360 752.5209 760.3479 762.5223 827.4404 837.8177 862.0035 890.0574 904.4238 951.9846 957.5590 961.9423 965.6260 987.1439 988.5637 995.2062 1025.5584 1043.1204 1060.9906 1085.2931 1099.9813 1113.5409 1133.3283 1152.4724 1175.2135 1207.4089 1218.4159 1237.3605 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