Gaussian 09 GINC-KIMIK2024 CBGUSER 000297766 EM64L-G09RevD.01 21-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 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6383.inp" -scrdir="/scratch/" chk=000297766.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 000297766 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 16 16 14 14 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 10 10 11 11 12 13 13 13 14 14 14 15 7 28 9 13 14 15 5 9 27 15 7 8 9 10 11 16 12 17 12 18 19 20 21 22 23 24 25 26 1.3777 0.9895 1.213 1.4898 1.4926 1.4339 1.3786 1.4145 1.0296 1.3142 1.4046 1.4078 1.5006 1.4045 1.3949 1.0973 1.3946 1.0853 1.4005 1.0887 1.0912 1.1015 1.0995 1.1073 1.1009 1.1013 1.1033 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 5 5 9 4 7 7 8 1 1 6 6 6 11 2 2 4 7 7 12 8 8 12 10 10 11 3 3 3 20 20 21 3 3 3 23 23 24 3 3 5 1 3 3 3 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 28 14 15 15 9 27 27 15 8 9 9 6 10 10 11 16 16 4 6 6 12 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 26 26 112.3789 111.9661 115.515 112.1193 117.7711 121.1337 120.7348 118.5055 117.2842 126.6036 116.0643 116.9814 120.5362 122.4814 121.1846 118.4103 120.4029 123.8445 121.6117 114.4853 118.5823 120.7927 120.6249 120.104 119.8725 120.0223 120.3596 119.7111 119.9293 114.2128 109.2172 108.9789 109.4168 106.8873 107.9329 114.1001 110.0698 108.5468 108.6126 108.1911 107.0751 119.7236 113.1955 126.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 9 27 5 5 27 27 4 4 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 16 16 7 7 17 17 8 8 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 5 9 9 9 9 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 20 21 22 20 21 22 23 24 25 23 24 25 5 26 5 26 15 15 2 6 2 6 3 26 1 10 1 10 11 16 11 16 2 4 2 4 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 -176.3241 4.0221 65.6372 -57.2346 -174.9252 -64.3336 172.7945 55.1039 -62.5648 175.0451 58.1531 69.1406 -53.2494 -170.1414 -6.4732 178.9882 -136.37 49.0914 -177.8426 -4.6862 -2.0091 -179.2623 -175.1942 7.5526 -169.5604 4.1655 -179.7189 -0.0724 2.9112 -177.4423 0.598 -178.8662 178.2478 -1.2164 152.7065 -29.9723 -24.6914 152.6298 179.2853 -0.7423 -0.3489 179.6235 -0.6989 179.6992 178.7547 -0.8473 0.2557 -179.8285 -179.7168 0.199 0.2562 -179.6594 179.8576 -0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5963 LenP2D= 19723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.92D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00162 0.00572 0.00881 0.01211 0.01479 0.01540 0.01617 0.01639 0.01844 0.02024 0.02066 0.02084 0.02091 0.02114 0.02132 0.02155 0.02583 0.03519 0.04515 0.05068 0.06939 0.07124 0.07211 0.07404 0.15532 0.15568 0.15896 0.15917 0.16000 0.16002 0.16003 0.16005 0.16023 0.16025 0.16053 0.16261 0.16784 0.21857 0.22022 0.22597 0.22678 0.23390 0.23733 0.24648 0.24881 0.25101 0.25231 0.27831 0.32214 0.32825 0.32996 0.33248 0.33500 0.33536 0.33573 0.33656 0.33845 0.34045 0.34397 0.34705 0.35009 0.35622 0.37423 0.40329 0.41412 0.42816 0.43287 0.44143 0.45806 0.45941 0.47540 0.49639 0.50048 0.52393 0.66675 0.79261 0.86639 RFO step: Lambda=-1.92592806D-08. 1 2 0.00022607 0.00000007 0.00000024 0.00000023 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 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 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 2.68530 1.86695 2.39644 2.77759 2.76902 2.62032 2.64005 2.62512 1.95452 2.49327 2.68961 2.68372 2.87037 2.67078 2.66110 2.06993 2.66564 2.07588 2.67268 2.06845 2.06973 2.09737 2.08860 2.08043 2.10018 2.08634 2.08999 2.09113 1.93922 2.05826 2.09061 2.10034 2.09278 2.13157 2.05882 2.02321 2.04107 2.22517 2.01694 2.07373 2.08679 2.12267 2.13252 2.02428 2.12638 2.16635 2.10750 2.00933 2.09378 2.09399 2.09542 2.08800 2.09608 2.09910 2.08833 2.08909 2.10576 1.95056 1.91238 1.89737 1.90001 1.88088 1.92248 1.95989 1.92225 1.92152 1.88702 1.88489 1.88626 2.11539 1.99166 2.17591 3.13409 -0.00765 1.27009 -0.83746 -2.93928 -1.59548 2.58016 0.47834 -1.16932 3.00984 0.93151 1.69465 -0.40938 -2.48771 -0.03675 3.12622 -2.89559 0.26738 -3.13649 0.00113 -0.00852 3.13263 3.13688 -0.00515 -3.06287 0.05500 -3.14068 0.00106 0.00166 -3.13979 -0.00099 3.14103 3.13995 -0.00122 -3.13770 0.00432 0.00463 -3.13653 3.14126 -0.00034 -0.00048 3.14111 0.00033 -3.14118 3.14148 -0.00004 -0.00022 3.14158 3.14138 0.00000 0.00029 -3.14151 -3.14138 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00003 -0.00003 0.00006 0.00003 -0.00006 0.00003 -0.00004 0.00013 0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00005 -0.00007 -0.00006 0.00000 0.00008 -0.00008 0.00009 0.00004 0.00003 -0.00008 0.00004 0.00004 -0.00008 0.00001 0.00004 -0.00006 0.00004 0.00004 -0.00007 0.00008 -0.00007 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00054 0.00067 0.00023 0.00025 0.00021 0.00057 0.00060 0.00056 -0.00059 -0.00063 -0.00060 -0.00094 -0.00098 -0.00095 -0.00003 -0.00007 0.00031 0.00027 -0.00016 -0.00015 -0.00009 -0.00010 -0.00010 -0.00011 0.00006 0.00011 0.00011 -0.00002 0.00006 -0.00007 -0.00003 -0.00003 0.00002 0.00002 0.00022 0.00023 0.00017 0.00018 -0.00008 -0.00004 0.00005 0.00009 0.00005 0.00003 0.00005 0.00003 -0.00003 -0.00002 -0.00007 -0.00006 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00023 0.00003 -0.00040 -0.00039 -0.00040 -0.00054 -0.00053 -0.00054 0.00018 0.00020 0.00017 0.00032 0.00034 0.00032 -0.00001 0.00013 -0.00015 -0.00001 -0.00017 -0.00003 0.00010 0.00011 -0.00003 -0.00003 0.00000 -0.00016 -0.00019 0.00001 -0.00008 0.00012 0.00005 0.00000 -0.00005 -0.00010 0.00007 0.00006 0.00018 0.00017 0.00018 0.00013 -0.00002 -0.00007 -0.00009 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00007 0.00006 0.00001 -0.00001 -0.00007 -0.00001 -0.00009 0.00001 -0.00004 0.00003 -0.00008 0.00006 0.00004 -0.00008 0.00003 -0.00005 0.00017 0.00001 0.00005 -0.00001 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00003 0.00005 0.00002 -0.00002 -0.00005 0.00000 0.00008 -0.00008 0.00013 0.00006 0.00003 -0.00009 0.00005 0.00005 -0.00011 0.00002 0.00005 -0.00007 0.00006 0.00002 -0.00009 0.00009 -0.00008 -0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00008 -0.00005 -0.00003 0.00077 0.00070 -0.00018 -0.00014 -0.00018 0.00003 0.00007 0.00003 -0.00041 -0.00044 -0.00043 -0.00061 -0.00064 -0.00064 -0.00004 0.00006 0.00016 0.00026 -0.00033 -0.00018 0.00001 0.00000 -0.00013 -0.00014 0.00006 -0.00006 -0.00008 -0.00002 -0.00002 0.00004 0.00002 -0.00003 -0.00003 -0.00008 0.00029 0.00029 0.00034 0.00035 0.00010 0.00008 0.00003 0.00002 -0.00004 0.00001 0.00001 0.00006 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00002 2.68523 1.86695 2.39635 2.77760 2.76899 2.62035 2.63997 2.62518 1.95456 2.49319 2.68963 2.68367 2.87054 2.67079 2.66115 2.06992 2.66563 2.07593 2.67270 2.06846 2.06974 2.09741 2.08861 2.08040 2.10023 2.08634 2.08998 2.09116 1.93928 2.05829 2.09059 2.10028 2.09278 2.13165 2.05875 2.02334 2.04113 2.22520 2.01685 2.07378 2.08684 2.12256 2.13254 2.02434 2.12631 2.16641 2.10753 2.00925 2.09387 2.09391 2.09541 2.08796 2.09611 2.09912 2.08831 2.08908 2.10580 1.95056 1.91238 1.89737 1.89997 1.88088 1.92252 1.95990 1.92224 1.92149 1.88704 1.88488 1.88627 2.11547 1.99162 2.17588 3.13485 -0.00695 1.26991 -0.83759 -2.93947 -1.59545 2.58023 0.47836 -1.16972 3.00940 0.93108 1.69404 -0.41002 -2.48835 -0.03679 3.12628 -2.89542 0.26765 -3.13682 0.00095 -0.00851 3.13263 3.13675 -0.00529 -3.06282 0.05494 -3.14076 0.00104 0.00164 -3.13975 -0.00097 3.14100 3.13992 -0.00130 -3.13742 0.00461 0.00498 -3.13618 3.14136 -0.00025 -0.00045 3.14113 0.00029 -3.14118 3.14149 0.00002 -0.00027 3.14156 3.14134 -0.00001 0.00035 -3.14148 -3.14137 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.000901 0.000226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.288322e-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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 10 10 11 11 12 13 13 13 14 14 14 15 7 28 9 13 14 15 5 9 27 15 7 8 9 10 11 16 12 17 12 18 19 20 21 22 23 24 25 26 1.421 0.9879 1.2681 1.4698 1.4653 1.3866 1.3971 1.3892 1.0343 1.3194 1.4233 1.4202 1.5189 1.4133 1.4082 1.0954 1.4106 1.0985 1.4143 1.0946 1.0953 1.1099 1.1052 1.1009 1.1114 1.104 1.106 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 13 14 5 5 9 4 7 7 8 1 1 6 6 6 11 2 2 4 7 7 12 8 8 12 10 10 11 3 3 3 20 20 21 3 3 3 23 23 24 3 3 5 1 3 3 3 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 28 14 15 15 9 27 27 15 8 9 9 6 10 10 11 16 16 4 6 6 12 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 26 26 111.1093 117.9298 119.783 120.3404 119.9076 122.13 117.962 115.9214 116.9448 127.493 115.5622 118.8159 119.564 121.6201 122.1846 115.983 121.8325 124.1226 120.7511 115.1264 119.9647 119.9765 120.0587 119.6335 120.0967 120.2698 119.6523 119.6963 120.6514 111.7589 109.5714 108.7113 108.8623 107.7667 110.15 112.2932 110.1369 110.095 108.1184 107.9964 108.0746 121.2031 114.1139 124.6706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 9 27 5 5 27 27 4 4 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 16 16 7 7 17 17 8 8 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 5 9 9 9 9 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 20 21 22 20 21 22 23 24 25 23 24 25 5 26 5 26 15 15 2 6 2 6 3 26 1 10 1 10 11 16 11 16 2 4 2 4 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 179.5699 -0.4383 72.7705 -47.9828 -168.4085 -91.4142 147.8324 27.4067 -66.9968 172.4511 53.3715 97.0963 -23.4558 -142.5354 -2.1056 179.119 -165.9048 15.3198 -179.7076 0.0646 -0.4883 179.4864 179.7301 -0.2951 -175.4898 3.1511 -179.9479 0.0605 0.0952 -179.8964 -0.0565 179.9678 179.9057 -0.0701 -179.7771 0.2473 0.2655 -179.7102 179.981 -0.0194 -0.0274 179.9721 0.0189 -179.9766 179.9933 -0.0023 -0.0126 179.9993 179.9879 -0.0002 0.0168 -179.9952 -179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.076366 0.000000 5.845003 4.970022 0.000000 2.690176 2.320278 3.631074 0.000000 3.926088 2.740994 2.377392 1.378611 0.000000 2.372107 2.373039 6.062557 2.451945 3.722921 0.000000 1.377658 3.640521 6.543582 2.994283 4.356885 1.404642 0.000000 3.646988 2.807522 7.158233 3.669741 4.814249 1.407791 2.401630 0.000000 2.925174 1.213041 4.765134 1.414538 2.391390 1.500553 2.595816 2.467768 0.000000 2.415949 4.805452 7.919802 4.380838 5.751482 2.462640 1.404511 2.805023 3.877007 0.000000 4.151870 4.186898 8.424988 4.855031 6.092905 2.441573 2.774539 1.394908 3.773240 2.425021 0.000000 3.673723 5.010588 8.757273 5.139371 6.484393 2.826350 2.406634 2.422154 4.322700 1.394632 1.400489 0.000000 6.608394 4.731511 1.489766 4.110512 2.738380 6.348101 7.090379 7.257835 4.899079 8.484432 8.611894 9.153099 0.000000 6.503547 6.147880 1.492582 4.685184 3.536731 7.115290 7.407919 8.314506 5.884177 8.764985 9.537620 9.735363 2.471985 0.000000 4.415014 4.053160 1.433931 2.314521 1.314203 4.765963 5.138698 5.953410 3.590378 6.507085 7.159031 7.394264 2.473036 2.428111 0.000000 4.525558 2.484785 7.142607 3.936763 4.854285 2.157744 3.394606 1.097292 2.617434 3.902196 2.167727 3.419504 7.026612 8.388236 6.083935 0.000000 2.672221 5.758575 8.444911 5.058678 6.409351 3.442448 2.170502 3.890254 4.762417 1.085259 3.411785 2.159821 9.143357 9.161364 7.012384 4.987384 0.000000 5.240471 4.836304 9.284467 5.787067 6.958542 3.423969 3.863195 2.154918 4.622555 3.409999 1.088661 2.161536 9.364928 10.454521 8.073405 2.492493 4.310379 0.000000 4.564902 6.073381 9.818568 6.210944 7.564084 3.917541 3.399373 3.409795 5.413295 2.155050 2.162647 1.091203 10.239496 10.776547 8.444664 4.319522 2.488351 2.489623 0.000000 6.569851 4.486879 2.186009 4.173347 2.848683 6.267071 7.031903 7.165353 4.790151 8.429638 8.529342 9.086352 1.101475 2.833218 2.847288 6.916671 9.100440 9.276588 10.176118 0.000000 7.663846 5.761534 2.122890 5.179877 3.813875 7.423177 8.168976 8.299947 5.975393 9.559479 9.658551 10.222097 1.099520 2.691929 3.393550 8.021550 10.209053 10.385760 11.306599 1.796502 0.000000 6.482333 4.160286 2.125677 3.830834 2.578091 5.877099 6.768515 6.636335 4.433676 8.127745 8.001563 8.660126 1.107303 3.420444 2.703600 6.300928 8.873619 8.679529 9.741038 1.774252 1.784603 0.000000 6.492036 6.118514 2.186738 4.826318 3.717175 7.152955 7.422209 8.369718 5.917971 8.779932 9.590000 9.769545 2.808254 1.100933 2.825680 8.455781 9.160897 10.517075 10.809839 2.728570 3.118849 3.831847 0.000000 6.310292 6.621760 2.137456 4.843986 3.914101 7.240839 7.341296 8.512723 6.165059 8.636290 9.648036 9.701266 3.423508 1.101264 2.645831 8.711780 8.918499 10.613101 10.701889 3.849745 3.678802 4.243787 1.788510 0.000000 7.574634 6.959278 2.119616 5.639741 4.414178 8.080406 8.442036 9.225989 6.796729 9.805284 10.480967 10.738893 2.691038 1.103330 3.358230 9.222437 10.224081 11.364584 11.787703 3.162223 2.439809 3.674411 1.785446 1.773038 0.000000 4.126080 4.761376 2.124929 2.654163 2.162739 4.975383 5.056390 6.257425 4.058420 6.347185 7.334267 7.371356 3.443165 2.647338 1.101995 6.557097 6.700029 8.309703 8.370629 3.853256 4.238568 3.731749 3.108514 2.386705 3.625350 0.000000 2.005562 3.228023 3.977450 1.029564 2.104353 2.611335 2.650248 3.947610 2.132957 3.977045 4.929174 4.939488 4.752943 4.853328 2.554165 4.446848 4.482763 5.938688 5.956690 4.894021 5.781933 4.586355 5.036289 4.777501 5.861223 2.440779 0.000000 0.989539 5.047498 6.547066 3.625147 4.797697 3.226508 1.978683 4.377103 3.909473 2.486643 4.634159 3.870617 7.418382 7.062017 5.130823 5.337953 2.314161 5.707637 4.589147 7.383691 8.451647 7.362020 7.027102 6.746453 8.144604 4.680379 2.835583 0.000000 1.6764499 0.2462299 0.2185058 -9.98982 -9.98126 -9.95263 -9.92333 -9.91687 -9.91663 -9.91599 -9.90765 -9.90651 -9.90359 -1.00288 -0.96600 -0.91257 -0.85190 -0.79182 -0.74843 -0.69927 -0.68377 -0.64337 -0.61879 -0.58475 -0.57511 -0.53089 -0.52726 -0.50955 -0.48187 -0.46572 -0.43314 -0.42984 -0.41158 -0.40650 -0.39341 -0.38979 -0.38666 -0.36574 -0.35364 -0.34867 -0.34834 -0.34128 -0.32324 -0.32156 -0.31225 -0.30889 -0.30164 -0.23841 -0.23208 -0.21732 -0.21096 -0.19617 -0.16397 -0.06459 -0.03463 -0.01939 0.01396 0.02798 0.07648 0.08181 0.09373 0.10205 0.10830 0.11597 0.12611 0.13306 0.13908 0.14915 0.15690 0.16579 0.17110 0.17854 0.18708 0.19285 0.20280 0.21186 0.21732 0.22186 0.23030 0.25320 0.25647 0.26177 0.27205 0.27375 0.28572 0.29016 0.30328 0.30405 0.32127 0.32901 0.33343 0.33827 0.34191 0.35531 0.36439 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81459 -18.72205 -14.03732 -14.02096 -14.01359 -9.98982 -9.98126 -9.95263 -9.92333 -9.91687 -9.91663 -9.91599 -9.90765 -9.90651 -9.90359 -1.00288 -0.96600 -0.91257 -0.85190 -0.79182 -0.74843 -0.69927 -0.68377 -0.64337 -0.61879 -0.58475 -0.57511 -0.53089 -0.52726 -0.50955 -0.48187 -0.46572 -0.43314 -0.42984 -0.41158 -0.40650 -0.39341 -0.38979 -0.38666 -0.36574 -0.35364 -0.34867 -0.34834 -0.34128 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13222 0.85953 0.94008 0.89271 1.17740 1.30825 0.99757 0.42752 0.52583 0.21737 1.13244 0.85924 0.97318 0.83176 1.30805 1.02920 1.07516 0.41974 0.34261 0.23305 1.15944 0.83089 0.84231 0.71701 0.93341 1.14648 0.92144 0.09763 0.38793 0.05444 1.15920 0.83104 0.83196 0.75119 0.90313 1.16078 1.02385 0.10285 0.44767 0.21447 1.15979 0.83030 0.89266 0.74695 0.83734 0.92213 1.14094 -0.07561 0.28324 0.20328 1.17427 0.81388 0.75053 0.45798 0.91082 0.82087 0.90971 -0.01941 0.23375 -0.14529 1.17440 0.81385 0.77449 0.31272 0.88885 0.81725 0.84625 -0.00145 0.18586 -0.04779 1.17440 0.81399 0.75656 0.55476 0.92209 0.73980 0.95024 0.03438 0.21052 0.17585 1.17443 0.81403 0.78874 0.19805 0.89964 0.77826 0.85092 0.10990 0.14913 0.06566 1.17428 0.81414 0.74617 0.51095 0.90137 0.81961 0.93606 0.04947 0.26844 0.18931 1.17435 0.81416 0.75225 0.51410 0.92495 0.78308 0.92620 0.05389 0.24394 0.06286 1.17441 0.81413 0.75922 0.50241 0.93960 0.75549 0.91810 0.13742 0.22616 -0.03337 1.17427 0.81435 0.73590 0.69338 0.94434 0.94404 0.79356 0.20450 0.22425 0.10114 1.17428 0.81435 0.73552 0.68566 0.89491 0.91479 0.87016 0.17982 0.19215 0.15003 1.17437 0.81444 0.77268 0.40739 0.83956 0.82762 0.91418 0.01283 0.23914 0.19987 0.50938 0.21622 0.51795 0.25636 0.51802 0.24574 0.51765 0.25035 0.51072 0.25681 0.51470 0.27390 0.50599 0.23067 0.51354 0.26165 0.51400 0.26164 0.51316 0.25517 0.51488 0.26956 0.48356 0.18617 0.47839 0.15329 0.9990 -0.6905 5.9039 6.0275 -63.1959 -93.0394 -80.2427 -5.0731 -0.9596 2.4098 15.6301 -14.2134 -1.4167 -5.0731 -0.9596 2.4098 23.5754 77.1421 57.4131 16.0077 30.9350 23.5717 37.0077 12.8487 5.9250 3.0124 -4748.2665 -207.8457 -736.4853 -33.5499 139.8307 128.5238 -14.1973 171.7093 4.3550 -1031.7600 -925.1524 -173.5562 20.5555 56.9375 40.7105 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296232 0.000000 5.650337 5.057278 0.000000 2.674959 2.348267 3.601526 0.000000 3.940567 2.801766 2.357767 1.397053 0.000000 2.448390 2.425931 6.051951 2.455366 3.760990 0.000000 1.420999 3.758646 6.439610 2.977869 4.374131 1.423278 0.000000 3.725217 2.786715 7.244733 3.721927 4.896267 1.420163 2.423717 0.000000 3.032982 1.268140 4.765846 1.389152 2.411804 1.518937 2.639053 2.487087 0.000000 2.449184 4.900314 7.836604 4.389492 5.786279 2.476374 1.413317 2.808475 3.916918 0.000000 4.237205 4.193881 8.512472 4.926887 6.190907 2.475948 2.816219 1.408194 3.814240 2.442153 0.000000 3.740133 5.076691 8.773179 5.196709 6.566747 2.864084 2.445147 2.439845 4.377444 1.410596 1.414321 0.000000 6.615297 4.983638 1.469837 4.199443 2.804452 6.513553 7.172616 7.520131 5.064840 8.585595 8.876776 9.351488 0.000000 6.416784 6.444566 1.465304 4.770301 3.679549 7.211520 7.401274 8.480547 6.038954 8.752616 9.686124 9.807937 2.514982 0.000000 4.275718 4.113901 1.386612 2.303048 1.319383 4.753888 5.062857 6.013652 3.581315 6.455556 7.228321 7.418388 2.471401 2.474367 0.000000 4.583897 2.346520 7.256853 3.962346 4.911613 2.140023 3.399236 1.095360 2.584382 3.903235 2.193159 3.446140 7.315134 8.581555 6.146333 0.000000 2.678442 5.884422 8.312228 5.062129 6.436029 3.466448 2.180739 3.906966 4.814613 1.098507 3.439526 2.179174 9.198501 9.089250 6.930833 5.001613 0.000000 5.331761 4.810525 9.417505 5.872769 7.070379 3.461387 3.910766 2.174165 4.660885 3.436677 1.094579 2.181537 9.673791 10.638487 8.172966 2.534868 4.347859 0.000000 4.619295 6.143105 9.833170 6.272579 7.649930 3.959312 3.435831 3.437448 5.472342 2.172584 2.186169 1.095255 10.439588 10.833581 8.469486 4.363557 2.503417 2.524446 0.000000 7.051811 5.198212 2.145164 4.608125 3.248439 6.836775 7.551716 7.779883 5.377941 8.953873 9.145135 9.671505 1.109878 2.922438 3.029376 7.517201 9.593880 9.905572 10.758996 0.000000 7.501827 5.915598 2.114318 5.156602 3.784288 7.469175 8.105445 8.468296 6.028602 9.514203 9.823949 10.295383 1.105238 2.708950 3.324079 8.243402 10.102086 10.612556 11.380169 1.801816 0.000000 6.291169 4.131576 2.100156 3.726027 2.397254 5.859778 6.665431 6.754181 4.372055 8.062836 8.133600 8.713794 1.100915 3.421255 2.572253 6.464324 8.763254 8.874527 9.806511 1.785928 1.808832 0.000000 6.918501 6.840786 2.148903 5.268013 4.176188 7.666187 7.877834 8.905421 6.486955 9.217925 10.113620 10.254327 2.886627 1.111369 3.080226 8.978910 9.557876 11.049673 11.276484 2.865706 3.148361 3.891437 0.000000 5.943065 6.703533 2.116577 4.740565 3.907086 7.095097 7.072683 8.441352 6.098110 8.358725 9.550505 9.514530 3.442403 1.104043 2.590718 8.681213 8.573225 10.555734 10.495284 3.913591 3.695892 4.200324 1.793656 0.000000 7.293259 7.153978 2.117521 5.599251 4.446338 8.045848 8.270126 9.290170 6.831118 9.625216 10.517880 10.669236 2.752389 1.105976 3.311301 9.344403 9.964148 11.454612 11.699464 3.278131 2.480488 3.691075 1.793832 1.788789 0.000000 3.810846 4.760528 2.097847 2.583576 2.150894 4.863386 4.852236 6.228916 3.970537 6.172866 7.310524 7.287162 3.438438 2.608877 1.106577 6.544293 6.483739 8.323903 8.285185 3.969964 4.171862 3.650537 3.228619 2.243222 3.507216 0.000000 1.816206 3.246469 3.927124 1.034289 2.135062 2.561041 2.540433 3.967438 2.084916 3.917441 4.969193 4.949647 4.808421 4.866006 2.542944 4.455673 4.408162 6.002248 5.971702 5.257503 5.718649 4.490616 5.389354 4.599190 5.735800 2.356577 0.000000 0.987948 5.271387 6.341847 3.624225 4.826751 3.281562 2.001621 4.424462 4.012800 2.493201 4.681618 3.897657 7.412415 6.955202 5.000516 5.372151 2.291279 5.760022 4.600191 7.862520 8.263958 7.158501 7.451495 6.352243 7.823508 4.370672 2.693685 0.000000 1.6200845 0.2433793 0.2123620 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5934 LenP2D= 19591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.336769243254 -702.196934377493 0.139834865761 -702.508367615457 -0.311433237964 -702.580293375016 -0.071925759559 -702.616733792129 -0.036440417114 -702.620482304222 -0.003748512092 -702.620808709042 -0.000326404820 -702.620890714308 -0.000082005266 -702.620906230969 -0.000015516661 -702.620899818991 0.000006411978 -702.620898103576 0.000001715415 -702.620900166853 -0.000002063276 -702.620900175377 -0.000000008524 -702.620900206207 -0.000000030830 -702.620900208967 -0.000000002760 -702.620900209038 -0.000000000071 -702.620900209039 -0.000000000001 -702.620900209053 -0.000000000014 -702.620900209 18 6.997733393470e+02 -3.513193004056e+03 1.174418124651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93039648e-01 -2.71652901e-01 2.32277093e+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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016061384 0.004093729 0.026062387 -0.018607534 0.022316314 -0.064909245 0.012525262 0.023235020 0.004429619 0.004971584 0.002671831 -0.004352006 -0.010449998 -0.002389700 0.000897581 0.000748625 -0.001129015 -0.006617317 0.006063616 -0.003030157 -0.002244946 -0.003465993 -0.000119558 -0.010379349 0.008097943 -0.023402188 0.067787884 -0.002404224 0.000657614 -0.001946065 0.006645136 -0.001810858 -0.008423156 0.013392835 -0.002118431 0.001390643 0.004651596 -0.014967840 -0.004714926 -0.007587002 -0.013933537 0.000216906 -0.014262164 -0.006338569 -0.013166681 -0.001050901 0.000988188 0.002402204 0.002309498 0.000568021 0.007951730 0.002675969 -0.000938242 -0.002958272 0.002923960 -0.000376009 0.000705893 0.002196773 0.005061019 0.002376855 -0.003561273 -0.000124080 0.002417205 -0.000388397 0.002543484 0.002974749 0.003008909 0.005833520 -0.001942157 0.001898035 -0.000710839 0.002132392 -0.000809334 0.000096102 -0.000091070 0.002362273 0.000761587 0.002390346 0.004469983 0.002501078 -0.000777733 -0.000293794 0.000061517 -0.001613472 0.067787884 0.012836113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.636713590410 -702.636722584882 -0.000008994472 -702.636722448773 0.000000136109 -702.636722616190 -0.000000167417 -702.636722625753 -0.000000009562 -702.636722628838 -0.000000003085 -702.636722628932 -0.000000000094 -702.636722628979 -0.000000000047 -702.636722628971 0.000000000009 -702.636722629 9 6.993200210533e+02 -3.497244462529e+03 1.166775264314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817442 -18.706719 -14.033421 -14.029400 -14.005604 -9.983259 -9.981712 -9.959107 -9.937684 -9.920289 -9.919483 -9.917402 -9.916619 -9.905697 -9.904358 -0.990531 -0.935260 -0.896162 -0.862159 -0.783170 -0.751105 -0.692134 -0.678733 -0.660333 -0.632047 -0.576330 -0.570699 -0.527124 -0.524544 -0.504269 -0.483263 -0.465315 -0.440734 -0.423018 -0.419032 -0.408343 -0.394748 -0.383875 -0.381810 -0.360696 -0.359144 -0.354972 -0.353498 -0.338479 -0.336052 -0.319174 -0.309586 -0.303593 -0.295828 -0.239441 -0.223886 -0.214501 -0.210259 -0.181091 -0.154797 -0.064138 -0.035426 -0.011328 0.012066 0.032114 0.067328 0.077856 0.089184 0.092974 0.113960 0.118187 0.123311 0.130919 0.136375 0.142697 0.155569 0.158953 0.160180 0.173360 0.182867 0.184912 0.198350 0.204723 0.211199 0.218948 0.225945 0.245462 0.256924 0.265116 0.270135 0.277090 0.281149 0.291147 0.298555 0.304757 0.315234 0.327337 0.327802 0.340510 0.344206 0.351284 0.363264 0.367132 0.379857 0.382133 0.388350 0.391183 0.405052 0.419878 0.427591 0.432014 0.435416 0.453982 0.464652 0.494259 0.501847 0.502882 0.519266 0.548694 0.567194 0.571903 0.599066 0.615433 0.616286 0.629758 0.650624 0.660069 0.673459 0.700345 0.705178 0.711529 0.735353 0.769894 0.787544 0.817717 0.832725 0.853163 0.862383 0.889604 0.908076 0.913359 0.949265 0.974392 0.979514 0.991009 1.012207 1.029978 1.056565 1.085074 1.100846 1.108221 1.123424 1.134857 1.152321 1.170357 1.179398 1.215987 1.223183 1.240101 1.303030 1.380209 1.412974 1.457633 1.528529 1.699816 1.732361 22.262418 22.425895 22.508859 22.520116 22.570593 22.574143 22.584033 22.661900 22.676198 22.771306 31.463512 31.483665 31.557171 41.495390 41.587935 29.117172 29.117761 22.044587 22.047938 22.047450 15.956499 15.957214 15.956992 15.958127 15.953701 15.954756 15.956249 15.957815 15.955668 15.954448 2.574115 2.201395 2.261376 2.046213 1.594330 1.996185 1.669881 1.744549 1.459698 1.649154 1.672999 1.667202 1.524638 1.700555 1.470906 1.446025 1.401292 1.461617 1.448816 1.023572 1.491057 1.456866 1.311596 1.277597 1.358247 1.153185 1.806698 1.423647 1.152826 2.031906 1.616033 1.509779 1.856024 1.352091 1.484331 1.519737 1.901193 1.660269 2.398688 1.947344 1.644462 1.582255 1.791179 1.526931 1.992078 1.561614 1.557818 1.301089 1.438317 1.545656 1.987030 1.518763 1.289759 1.297410 1.383509 1.831296 0.939652 1.964389 1.291576 0.999607 1.270230 2.169227 1.388603 1.442475 1.142926 1.279555 1.508397 1.408218 1.261390 1.616091 1.644359 1.425057 1.510505 2.076346 1.329825 0.984875 2.167641 1.625590 1.848157 1.388885 1.965344 1.522516 2.202625 1.460780 2.046751 1.533960 2.289171 1.799739 2.080116 2.197771 2.014223 1.981604 2.299300 2.320362 1.828789 2.728910 1.817908 2.691971 2.510805 2.275618 2.546734 2.020783 3.137126 2.256089 2.141219 2.025474 2.308116 2.409569 2.818239 2.507699 2.514921 2.477053 2.586831 2.734248 2.663253 2.673736 2.876744 2.773799 2.783863 2.989163 2.929757 2.870851 2.898755 2.799778 2.948188 2.609729 2.804073 2.650339 2.628145 2.750485 2.544807 2.674832 2.791962 2.811776 2.668321 2.909016 2.752612 2.846530 2.934109 2.826071 3.565323 3.909010 3.016886 3.904670 5.025347 5.160560 57.412139 57.397889 57.407831 57.392742 57.405025 57.396311 57.399420 57.395834 57.393940 57.382332 80.090063 80.077898 80.046713 105.845262 105.844644 6.993200210533D+02 PT2251.400S 2018-04-21T11:07:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.478487 -0.204436 -0.090979 -0.426138 0.058995 0.092896 0.235568 -0.332587 0.171255 -0.409805 -0.249782 -0.193575 -0.629722 -0.611669 -0.202080 0.274405 0.225698 0.236243 0.232002 0.232471 0.211400 0.263346 0.224807 0.224357 0.231672 0.215557 0.330266 0.368323 0.00000 -9.98326 -9.98171 -9.95911 -9.93768 -9.92029 -9.91948 -9.91740 -9.91662 -9.90570 -9.90436 -0.99053 -0.93526 -0.89616 -0.86216 -0.78317 -0.75110 -0.69213 -0.67873 -0.66033 -0.63205 -0.57633 -0.57070 -0.52712 -0.52454 -0.50427 -0.48326 -0.46531 -0.44073 -0.42302 -0.41903 -0.40834 -0.39475 -0.38387 -0.38181 -0.36070 -0.35914 -0.35497 -0.35350 -0.33848 -0.33605 -0.31917 -0.30959 -0.30359 -0.29583 -0.23944 -0.22389 -0.21450 -0.21026 -0.18109 -0.15480 -0.06414 -0.03543 -0.01133 0.01207 0.03211 0.06733 0.07786 0.08918 0.09297 0.11396 0.11819 0.12331 0.13092 0.13637 0.14270 0.15557 0.15895 0.16018 0.17336 0.18287 0.18491 0.19835 0.20472 0.21120 0.21895 0.22595 0.24546 0.25692 0.26512 0.27013 0.27709 0.28115 0.29115 0.29856 0.30476 0.31523 0.32734 0.32780 0.34051 0.34421 0.35128 0.36326 0.36713 0.37986 0.38213 0.38835 0.39118 0.40505 0.41988 0.42759 0.43201 0.43542 0.45398 0.46465 0.49426 0.50185 0.50288 0.51927 0.54869 0.56719 0.57190 0.59907 0.61543 0.61629 0.62976 0.65062 0.66007 0.67346 0.70034 0.70518 0.71153 0.73535 0.76989 0.78754 0.81772 0.83273 0.85316 0.86238 0.88960 0.90808 0.91336 0.94926 0.97439 0.97951 0.99101 1.01221 1.02998 1.05656 1.08507 1.10085 1.10822 1.12342 1.13486 1.15232 1.17036 1.17940 1.21599 1.22318 1.24010 1.30303 1.38021 1.41297 1.45763 1.52853 1.69982 1.73236 22.26242 22.42589 22.50886 22.52012 22.57059 22.57414 22.58403 22.66190 22.67620 22.77131 31.46351 31.48366 31.55717 41.49539 41.58794 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81744 -18.70672 -14.03342 -14.02940 -14.00560 -9.98326 -9.98171 -9.95911 -9.93768 -9.92029 -9.91948 -9.91740 -9.91662 -9.90570 -9.90436 -0.99053 -0.93526 -0.89616 -0.86216 -0.78317 -0.75110 -0.69213 -0.67873 -0.66033 -0.63205 -0.57633 -0.57070 -0.52712 -0.52454 -0.50427 -0.48326 -0.46531 -0.44073 -0.42302 -0.41903 -0.40834 -0.39475 -0.38387 -0.38181 -0.36070 -0.35914 -0.35497 -0.35350 -0.33848 -0.33605 -0.31917 -0.30959 -0.30359 -0.29583 -0.23944 -0.22389 -0.21450 -0.21026 -0.18109 -0.15480 -0.06414 -0.03543 -0.01133 0.01207 0.03211 0.06733 0.07786 0.08918 0.09297 0.11396 0.11819 0.12331 0.13092 0.13637 0.14270 0.15557 0.15895 0.16018 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13225 0.85954 0.93816 0.90487 1.15643 1.32425 0.98716 0.43683 0.54596 0.23211 1.13252 0.85919 0.97368 0.85422 1.30338 1.03906 1.03368 0.45055 0.38881 0.23424 1.15914 0.83126 0.82095 0.65100 0.94567 1.19369 0.94706 0.06747 0.40871 0.05382 1.15920 0.83103 0.83127 0.75133 0.90465 1.17000 1.01477 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0.27813 0.50401 0.20584 0.50979 0.26386 0.51221 0.26871 0.51131 0.25895 0.51414 0.28572 0.47697 0.16434 0.47752 0.14901 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 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.517566 -0.269334 -0.078780 -0.434611 0.001646 0.088477 0.253693 -0.317413 0.175068 -0.391105 -0.246407 -0.204352 -0.618622 -0.594040 -0.143125 0.284671 0.213317 0.232880 0.230470 0.227567 0.209935 0.290149 0.226351 0.219089 0.229742 0.200135 0.358692 0.373472 0.00000 -2.38005690e-01 6.85905276e-02 2.77467502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6050 0.1743 7.0525 7.0806 -54.7423 -92.8811 -83.5837 -3.5438 -3.0735 -1.5786 22.3267 -15.8121 -6.5146 -3.5438 -3.0735 -1.5786 -23.4424 83.9552 79.5994 6.8742 22.3232 30.0031 35.0608 21.5926 9.3658 -3.7140 -4594.4760 -189.9979 -831.3235 120.2229 96.5574 197.3220 -25.1646 167.9034 -42.3579 -1019.2829 -946.3892 -184.3047 -2.7061 63.5986 45.0414 0 -702.6367226 4.002E-9 1.998E-5 16.5993795,-11.7559052,-4.8434743,-2.6347185,-2.2850651,-1.1736615 C01 [X(C10H13N3O2)] -0.2380057 0.0685905 2.774675 @ 0.000019265 -0.000004468 -0.000006896 0.000013453 -0.000007342 0.000039938 -0.000014896 0.000004453 0.000018596 -0.000046928 0.000005935 -0.000007263 0.000013211 -0.000001006 0.000050152 0.000060491 -0.000004147 0.000008190 -0.000030906 -0.000002857 0.000047571 -0.000044625 0.000007752 0.000009200 -0.000038221 0.000002964 -0.000081204 0.000001087 0.000000282 -0.000042098 0.000016014 -0.000005354 -0.000012635 0.000006867 0.000002206 0.000015824 0.000014241 -0.000023066 -0.000007522 0.000009518 -0.000017195 -0.000006392 0.000012482 0.000004072 -0.000056052 0.000006814 -0.000004661 0.000001017 0.000000949 0.000002004 0.000018962 0.000002919 -0.000001784 0.000000917 0.000000764 0.000001202 0.000005586 -0.000002633 0.000008991 -0.000006371 -0.000005251 -0.000000153 -0.000000057 -0.000004693 0.000004097 0.000005495 -0.000003231 0.000013715 -0.000005904 0.000001452 0.000002813 -0.000002374 -0.000001684 0.000001720 -0.000002566 0.000002172 -0.000000366 0.000006568 0.000015171 -0.000000317 0.000009970 -0.000003805 0.000010512 -0.000000653 194.12589999999994 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000297766 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7171.inp" -scrdir="/scratch/" chk=000297766-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 000297766 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 16 16 14 14 14 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 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 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 (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| 0.000148 0.000039 0.045305 0.014722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.990157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.5124595863 176 412 176 55 55 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 28 28 28 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296231 0.000000 5.650336 5.057278 0.000000 2.674959 2.348267 3.601526 0.000000 3.940567 2.801767 2.357766 1.397054 0.000000 2.448390 2.425931 6.051951 2.455366 3.760991 0.000000 1.420999 3.758646 6.439609 2.977868 4.374131 1.423278 0.000000 3.725217 2.786715 7.244733 3.721927 4.896267 1.420163 2.423717 0.000000 3.032982 1.268140 4.765845 1.389152 2.411805 1.518937 2.639052 2.487087 0.000000 2.449184 4.900314 7.836604 4.389492 5.786279 2.476374 1.413318 2.808475 3.916918 0.000000 4.237206 4.193881 8.512472 4.926888 6.190908 2.475948 2.816220 1.408194 3.814240 2.442153 0.000000 3.740133 5.076690 8.773179 5.196709 6.566747 2.864084 2.445147 2.439845 4.377444 1.410596 1.414321 0.000000 6.615296 4.983638 1.469838 4.199443 2.804451 6.513552 7.172616 7.520131 5.064840 8.585595 8.876775 9.351487 0.000000 6.416784 6.444566 1.465304 4.770301 3.679549 7.211521 7.401274 8.480547 6.038954 8.752616 9.686124 9.807937 2.514982 0.000000 4.275718 4.113901 1.386611 2.303049 1.319382 4.753889 5.062857 6.013652 3.581315 6.455557 7.228321 7.418389 2.471400 2.474366 0.000000 4.583897 2.346519 7.256852 3.962346 4.911613 2.140023 3.399236 1.095361 2.584382 3.903235 2.193159 3.446141 7.315133 8.581554 6.146333 0.000000 2.678442 5.884421 8.312227 5.062128 6.436029 3.466448 2.180740 3.906966 4.814612 1.098508 3.439527 2.179175 9.198500 9.089250 6.930834 5.001613 0.000000 5.331760 4.810525 9.417505 5.872769 7.070379 3.461386 3.910765 2.174164 4.660885 3.436676 1.094578 2.181536 9.673791 10.638486 8.172966 2.534869 4.347858 0.000000 4.619295 6.143104 9.833170 6.272579 7.649930 3.959312 3.435832 3.437448 5.472342 2.172584 2.186169 1.095255 10.439587 10.833581 8.469487 4.363558 2.503418 2.524445 0.000000 7.051810 5.198212 2.145165 4.608125 3.248438 6.836775 7.551715 7.779883 5.377941 8.953873 9.145135 9.671505 1.109878 2.922439 3.029375 7.517200 9.593880 9.905571 10.758996 0.000000 7.501827 5.915599 2.114319 5.156602 3.784287 7.469175 8.105445 8.468296 6.028602 9.514203 9.823949 10.295383 1.105239 2.708950 3.324078 8.243401 10.102085 10.612555 11.380169 1.801816 0.000000 6.291169 4.131576 2.100156 3.726027 2.397254 5.859778 6.665431 6.754181 4.372055 8.062836 8.133600 8.713794 1.100915 3.421255 2.572252 6.464324 8.763254 8.874526 9.806511 1.785929 1.808832 0.000000 6.918500 6.840786 2.148903 5.268012 4.176187 7.666187 7.877833 8.905421 6.486955 9.217925 10.113620 10.254326 2.886627 1.111370 3.080226 8.978909 9.557875 11.049673 11.276484 2.865706 3.148362 3.891437 0.000000 5.943065 6.703533 2.116577 4.740565 3.907086 7.095097 7.072683 8.441352 6.098110 8.358725 9.550505 9.514530 3.442403 1.104044 2.590718 8.681213 8.573224 10.555733 10.495285 3.913592 3.695892 4.200324 1.793657 0.000000 7.293259 7.153979 2.117522 5.599252 4.446338 8.045849 8.270126 9.290171 6.831118 9.625217 10.517880 10.669236 2.752389 1.105976 3.311301 9.344403 9.964148 11.454612 11.699464 3.278133 2.480489 3.691075 1.793833 1.788789 0.000000 3.810847 4.760528 2.097847 2.583577 2.150895 4.863386 4.852236 6.228916 3.970538 6.172867 7.310524 7.287163 3.438438 2.608877 1.106578 6.544294 6.483739 8.323904 8.285186 3.969964 4.171863 3.650538 3.228618 2.243221 3.507216 0.000000 1.816206 3.246470 3.927124 1.034289 2.135063 2.561042 2.540433 3.967438 2.084916 3.917441 4.969194 4.949648 4.808421 4.866005 2.542944 4.455673 4.408162 6.002249 5.971702 5.257503 5.718649 4.490615 5.389353 4.599189 5.735800 2.356577 0.000000 0.987948 5.271387 6.341846 3.624225 4.826751 3.281562 2.001622 4.424462 4.012799 2.493202 4.681619 3.897658 7.412415 6.955202 5.000516 5.372152 2.291279 5.760022 4.600192 7.862520 8.263958 7.158501 7.451494 6.352242 7.823508 4.370672 2.693685 0.000000 C10H13N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,11,12,8,10,15,6,7,9,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1/rA:28OO1NNN2C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s2s4s6;s7;s8;s10s11;s3;s3;s3s5;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6200847 0.2433793 0.2123620 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= 6786 NPrTT= 34807 LenC2= 5934 LenP2D= 19591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.351365245086 -701.666414194120 0.684951050966 -702.287632485529 -0.621218291409 -702.607251626371 -0.319619140842 -702.617777515743 -0.010525889372 -702.633751292751 -0.015973777008 -702.635850067907 -0.002098775156 -702.636616660844 -0.000766592937 -702.636700163874 -0.000083503030 -702.636729847315 -0.000029683441 -702.636730697282 -0.000000849967 -702.636738627501 -0.000007930219 -702.636738689434 -0.000000061933 -702.636738725520 -0.000000036086 -702.636738799283 -0.000000073763 -702.636738816691 -0.000000017408 -702.636738817256 -0.000000000565 -702.636738817275 -0.000000000019 -702.636738817275 0.000000000000 -702.636738817 19 6.993198307016e+02 -3.497244061215e+03 1.166775032110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094580. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 7.61D+02 2.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.54D+02 2.77D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 6.10D-01 8.70D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 2.18D-04 1.67D-03. 57 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 3.71D-08 2.82D-05. 9 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 3.75D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 7.98D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.393 12.468 144.441 0.310 -1.154 64.798 472.421 56.457 321.610 -3.199 -5.087 96.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1183S 2018-04-21T11:12:14.000+02:00 -18.81744 -18.70672 -14.03342 -14.02940 -14.00561 -9.98327 -9.98172 -9.95911 -9.93769 -9.92030 -9.91949 -9.91741 -9.91662 -9.90571 -9.90437 -0.99053 -0.93526 -0.89616 -0.86216 -0.78318 -0.75111 -0.69214 -0.67874 -0.66033 -0.63205 -0.57633 -0.57070 -0.52712 -0.52455 -0.50427 -0.48326 -0.46532 -0.44074 -0.42302 -0.41903 -0.40835 -0.39475 -0.38388 -0.38181 -0.36070 -0.35914 -0.35497 -0.35350 -0.33848 -0.33605 -0.31918 -0.30959 -0.30360 -0.29583 -0.23944 -0.22389 -0.21450 -0.21026 -0.18109 -0.15480 -0.06414 -0.03543 -0.01132 0.01207 0.03211 0.06732 0.07784 0.08918 0.09297 0.11396 0.11818 0.12331 0.13091 0.13637 0.14269 0.15557 0.15895 0.16018 0.17335 0.18289 0.18491 0.19835 0.20472 0.21119 0.21892 0.22592 0.24546 0.25691 0.26503 0.27011 0.27708 0.28115 0.29111 0.29854 0.30472 0.31523 0.32733 0.32779 0.34051 0.34418 0.35127 0.36325 0.36713 0.37985 0.38213 0.38833 0.39117 0.40502 0.41983 0.42757 0.43202 0.43541 0.45397 0.46465 0.49428 0.50184 0.50288 0.51926 0.54869 0.56719 0.57191 0.59909 0.61543 0.61629 0.62976 0.65065 0.66008 0.67347 0.70035 0.70518 0.71153 0.73536 0.76990 0.78753 0.81771 0.83272 0.85316 0.86239 0.88961 0.90807 0.91336 0.94927 0.97438 0.97952 0.99096 1.01218 1.02994 1.05655 1.08505 1.10081 1.10821 1.12339 1.13485 1.15230 1.17033 1.17939 1.21599 1.22318 1.24009 1.30301 1.38019 1.41297 1.45763 1.52853 1.69981 1.73235 22.26241 22.42590 22.50885 22.52012 22.57059 22.57414 22.58403 22.66189 22.67619 22.77130 31.46351 31.48367 31.55717 41.49539 41.58793 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 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.517559 -0.269336 -0.078837 -0.434569 0.001610 0.088285 0.253736 -0.317382 0.175124 -0.391079 -0.246385 -0.204347 -0.618569 -0.594085 -0.143041 0.284667 0.213313 0.232890 0.230477 0.227561 0.209923 0.290139 0.226362 0.219093 0.229751 0.200100 0.358692 0.373467 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 O O N N N C C C C C C C C C C -0.144091 -0.269336 -0.078837 -0.075877 0.001610 0.088285 0.253736 -0.032715 0.175124 -0.177767 -0.013495 0.026130 0.109054 0.081121 0.057059 0.00000 4.32502301e-01 2.75188672e+00 2.60972659e-02 2.77393002e+02 1.24684577e+01 1.44440903e+02 3.09698494e-01 -1.15406216e+00 6.47979706e+01 -1.5934 0.0000 0.0004 0.0006 4.2284 8.1074 31.1435 40.0025 61.6453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1058 39.8989 61.6369 66.5900 92.7724 118.7807 137.2048 174.9284 189.3060 236.1699 250.4120 275.7411 296.6701 321.0302 358.0230 362.3554 387.9374 438.9709 445.9093 512.0259 525.7375 537.0651 599.7462 660.4961 661.6037 728.3740 745.6064 762.2687 792.9839 846.0971 854.4056 888.5155 904.4245 954.6041 1002.7030 1020.6619 1044.5547 1060.5752 1069.6003 1093.1800 1099.7646 1136.8194 1143.8333 1152.7329 1170.4834 1208.0431 1242.1737 1254.7649 1288.9165 1343.4531 1385.9086 1390.6152 1423.7863 1431.5231 1440.3224 1457.1590 1463.9411 1478.0715 1486.6787 1501.2318 1552.8519 1577.5286 1608.9863 1619.7264 1636.4291 2935.9748 2955.3322 2996.1645 3024.4007 3042.8263 3081.5053 3108.3725 3112.7722 3139.9656 3153.1594 3169.8275 3326.5083 3591.4130 3.0302 4.4995 3.8688 1.8337 2.4810 1.4074 3.8545 3.6066 1.8960 3.9342 4.6240 3.4382 5.9266 1.2142 4.4965 6.3409 3.3362 3.5672 3.7063 4.8313 3.8947 7.0294 5.5972 4.7072 5.8032 1.1111 3.8666 1.4181 6.7736 5.2427 1.4188 4.2351 1.5237 1.3457 1.3240 5.6594 2.3855 1.4111 2.7290 1.2386 1.7405 1.5183 2.0130 1.2769 1.0615 2.8398 3.3752 2.9826 1.4729 1.4902 3.4271 7.1263 1.1358 2.3350 1.2064 1.0546 1.0797 2.3746 1.0528 1.1512 1.6775 7.1765 6.2544 5.6490 5.1210 1.0438 1.0419 1.0875 1.0901 1.0933 1.0991 1.0890 1.0993 1.0876 1.0929 1.1003 1.0801 1.0661 0.0017 0.0042 0.0087 0.0048 0.0126 0.0117 0.0428 0.0650 0.0400 0.1293 0.1708 0.1540 0.3073 0.0737 0.3396 0.4905 0.2958 0.4050 0.4342 0.7463 0.6343 1.1946 1.1862 1.2099 1.4966 0.3473 1.2665 0.4855 2.5096 2.2113 0.6102 1.9699 0.7344 0.7225 0.7843 3.4736 1.5335 0.9352 1.8395 0.8721 1.2403 1.1561 1.5518 0.9997 0.8568 2.4418 3.0684 2.7668 1.4417 1.5847 3.8783 8.1195 1.3566 2.8192 1.4745 1.3193 1.3633 3.0565 1.3710 1.5286 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