Gaussian 09 GINC-KIMIK2019 CBGUSER 000266325 EM64L-G09RevD.01 4-Mar-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 279.07926099999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,11,14,12,13,10,9,7,8,4,3,5,6,2,1/E:(4,5)(16,17)/CRV:6.3,7.3,8.3,9.3,10.2,12.1,13.1,19.4/rA:34P4OOOOOO1O1NN2C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s1;;;s2;s7s9s11;s3s9s10;s4s10s11;s9;s4;s3;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32549.inp" -scrdir="/scratch/" chk=000266325.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 000266325 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 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 5 6 8 11 13 17 14 16 18 19 12 12 13 15 13 14 12 14 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.6861 1.6494 1.6291 1.4675 1.3819 1.3582 1.4653 1.3471 1.4633 1.4474 1.4532 1.2102 1.477 1.3891 1.483 1.3463 1.3928 1.4488 1.3979 1.103 1.1097 1.1035 1.0936 1.0948 1.0963 1.0964 1.0951 1.0947 1.0996 1.0984 1.0983 1.1038 1.096 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 5 5 6 1 13 14 1 1 12 12 13 13 2 2 12 7 7 9 3 3 9 4 4 10 9 9 9 20 20 21 4 4 4 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 8 6 8 8 11 17 16 18 19 13 15 15 14 12 14 14 9 11 11 9 10 10 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 95.595 106.3049 117.496 101.0688 119.1138 114.471 112.4506 116.7321 117.7013 114.0176 115.7707 120.2771 119.5961 120.1255 116.8518 116.2088 121.392 121.8526 116.3942 130.3844 113.2203 113.1136 121.7846 125.0973 118.8861 118.6261 122.4835 110.7486 109.4651 110.6644 108.5766 108.8686 108.4594 109.9306 109.6306 100.9081 111.5856 112.3967 111.8693 100.9389 109.7568 109.7175 112.3368 112.4153 111.192 102.568 110.2537 111.5332 110.1573 110.0926 111.8588 110.0628 111.3172 102.0987 112.2919 110.0348 110.5782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 2 6 8 2 5 8 1 1 17 17 13 13 13 16 16 14 14 14 1 1 1 1 1 1 13 13 15 15 12 12 15 15 12 12 12 13 13 13 14 14 13 13 2 2 14 14 2 2 12 12 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 5 5 5 6 6 6 11 11 13 13 17 17 17 14 14 16 16 16 18 18 18 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 14 14 12 12 12 12 14 14 14 14 11 11 11 18 18 18 19 19 19 12 14 9 10 26 27 28 10 11 23 24 25 29 30 31 32 33 34 7 11 7 11 3 10 3 10 20 21 22 20 21 22 3 9 4 11 7 9 7 9 4 10 4 10 165.4498 -91.274 38.4282 -80.0326 172.1127 45.8086 -40.3423 58.907 -171.7671 98.6677 -89.6623 -179.1652 1.5695 179.2388 60.5068 -61.9561 -9.7092 171.0239 63.2336 -59.7781 -177.9092 -173.5366 69.1671 -55.739 67.3103 -57.8598 -175.8629 178.5738 -1.7531 -1.8406 177.8325 179.3196 -1.4437 -0.2637 178.9729 121.2562 1.5725 -117.9141 -59.1576 -178.8413 61.6722 -179.3883 1.4376 -177.2509 1.9863 -3.7632 176.6212 -175.3915 4.9929 2.6247 -176.6143 173.8225 -5.4166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9755 LenP2D= 30650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.53D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00343 0.00604 0.00799 0.00843 0.01004 0.01039 0.01099 0.01176 0.01807 0.01877 0.02063 0.02159 0.02241 0.02401 0.02857 0.03042 0.03230 0.04342 0.07360 0.07724 0.10029 0.10101 0.10124 0.10282 0.10655 0.10657 0.10717 0.10868 0.12433 0.12805 0.15283 0.15824 0.15930 0.15963 0.15997 0.15998 0.16000 0.16002 0.16004 0.16007 0.16040 0.16051 0.16086 0.16115 0.16581 0.17660 0.19983 0.20578 0.21483 0.24364 0.24722 0.24976 0.24999 0.25005 0.25011 0.25100 0.25176 0.25410 0.25913 0.27156 0.29873 0.32439 0.32881 0.33299 0.33353 0.33632 0.33755 0.33840 0.33859 0.33962 0.34082 0.34102 0.34205 0.34238 0.34271 0.34365 0.34463 0.34710 0.35514 0.36410 0.37182 0.38230 0.38915 0.41018 0.42460 0.43652 0.44461 0.46283 0.47329 0.50356 0.53791 0.54615 0.55674 0.65676 0.98066 RFO step: Lambda=-4.47138887D-08. 1 2 3 0.00100806 0.00000108 0.00000000 0.00000101 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.37846 3.24985 3.21501 2.98935 2.64472 2.60065 2.80063 2.60083 2.79418 2.80581 2.82155 2.39542 2.75975 2.60036 2.79736 2.51297 2.60415 2.74214 2.64543 2.08248 2.07971 2.08246 2.08394 2.08389 2.07718 2.07651 2.08292 2.08302 2.07854 2.08647 2.08626 2.08379 2.08546 2.07877 1.69091 1.86983 2.02012 1.76177 2.08466 1.99527 2.10298 2.03293 2.05108 2.05451 2.10227 2.10186 2.06329 2.11786 2.05018 2.05668 2.11954 2.10627 2.09385 2.20368 1.98564 1.98510 2.11573 2.18236 2.07633 2.06688 2.13995 1.92546 1.85924 1.92474 1.92690 1.90224 1.92519 1.93237 1.92619 1.81780 1.91426 1.93858 1.93311 1.81764 1.92280 1.92360 1.94353 1.94375 1.91101 1.82484 1.93088 1.92166 1.93110 1.92632 1.92684 1.90702 1.92510 1.80883 1.94900 1.93907 1.92987 2.73249 -1.74034 0.50831 -1.20318 -3.10559 0.97475 -0.56573 1.19349 -2.82858 1.66862 -1.51302 -3.12783 0.01455 3.13710 1.05120 -1.05951 -0.13710 3.01336 1.07828 -1.04453 -3.11995 2.96716 0.88776 -1.24686 1.13407 -1.01472 -3.08083 -3.12632 0.01056 -0.00440 3.13247 3.12521 -0.01720 0.00392 -3.13849 2.10108 0.00938 -2.07987 -1.06038 3.13111 1.04186 -3.13236 0.01011 -3.12958 0.00275 -0.04369 3.10297 3.13764 0.00111 0.02397 -3.10841 3.12438 -0.00800 0.00000 0.00002 -0.00002 0.00005 0.00006 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 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 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00016 0.00010 0.00003 -0.00009 0.00010 0.00002 0.00000 0.00004 0.00000 0.00007 0.00007 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00011 0.00002 -0.00012 -0.00009 -0.00001 0.00010 -0.00012 0.00000 -0.00003 0.00004 0.00011 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00009 -0.00008 0.00003 0.00010 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00007 -0.00001 -0.00032 -0.00038 -0.00032 0.00020 0.00016 0.00012 0.00036 0.00045 0.00043 -0.00012 -0.00012 0.00009 -0.00004 0.00008 0.00008 0.00010 0.00016 0.00006 -0.00018 -0.00016 -0.00018 0.00118 0.00116 0.00118 0.00019 0.00021 0.00024 0.00001 -0.00011 0.00004 -0.00008 -0.00003 0.00010 -0.00007 0.00006 -0.00018 -0.00016 -0.00019 -0.00014 -0.00012 -0.00015 0.00009 -0.00005 -0.00008 0.00003 -0.00003 0.00010 -0.00004 0.00010 0.00005 -0.00006 0.00005 -0.00006 0.00002 0.00001 -0.00004 0.00004 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00000 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00008 0.00001 -0.00003 -0.00006 0.00006 -0.00014 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00007 -0.00002 -0.00004 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00029 -0.00031 -0.00029 -0.00048 -0.00041 -0.00042 0.00067 0.00074 0.00068 0.00024 0.00027 -0.00011 0.00006 0.00000 0.00001 -0.00001 0.00006 0.00019 -0.00012 -0.00012 -0.00012 0.00123 0.00124 0.00123 -0.00027 -0.00026 -0.00026 0.00003 0.00010 0.00004 0.00011 0.00010 -0.00007 0.00010 -0.00008 -0.00005 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00012 0.00007 0.00004 -0.00010 -0.00003 -0.00010 -0.00006 -0.00013 -0.00003 0.00011 0.00000 0.00014 0.00018 0.00011 -0.00001 -0.00005 0.00014 0.00004 0.00000 0.00004 0.00001 0.00006 -0.00001 0.00004 0.00007 -0.00004 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00020 -0.00006 -0.00011 -0.00012 -0.00007 0.00015 -0.00026 0.00001 -0.00002 0.00003 0.00015 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 0.00010 0.00008 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00005 0.00007 -0.00002 -0.00061 -0.00068 -0.00061 -0.00028 -0.00025 -0.00030 0.00103 0.00119 0.00111 0.00013 0.00016 -0.00002 0.00002 0.00008 0.00009 0.00009 0.00022 0.00025 -0.00030 -0.00028 -0.00030 0.00241 0.00239 0.00241 -0.00008 -0.00005 -0.00002 0.00004 -0.00002 0.00008 0.00003 0.00007 0.00002 0.00003 -0.00002 -0.00023 -0.00021 -0.00025 -0.00019 -0.00017 -0.00021 -0.00003 0.00002 -0.00004 -0.00007 -0.00006 0.00000 -0.00009 -0.00003 0.00002 0.00005 0.00005 0.00008 3.37865 3.24996 3.21500 2.98930 2.64486 2.60068 2.80063 2.60087 2.79419 2.80587 2.82154 2.39546 2.75982 2.60032 2.79735 2.51297 2.60415 2.74211 2.64541 2.08248 2.07972 2.08246 2.08394 2.08390 2.07719 2.07651 2.08292 2.08303 2.07852 2.08646 2.08628 2.08379 2.08547 2.07876 1.69111 1.86978 2.02001 1.76164 2.08460 1.99542 2.10273 2.03294 2.05106 2.05454 2.10242 2.10184 2.06328 2.11789 2.05019 2.05667 2.11952 2.10629 2.09383 2.20371 1.98564 1.98508 2.11573 2.18237 2.07633 2.06690 2.13993 1.92547 1.85925 1.92474 1.92687 1.90222 1.92522 1.93239 1.92619 1.81781 1.91424 1.93857 1.93312 1.81764 1.92281 1.92362 1.94352 1.94375 1.91100 1.82477 1.93081 1.92176 1.93117 1.92630 1.92681 1.90703 1.92513 1.80880 1.94895 1.93914 1.92985 2.73188 -1.74102 0.50770 -1.20346 -3.10584 0.97445 -0.56470 1.19468 -2.82747 1.66875 -1.51287 -3.12785 0.01457 3.13719 1.05129 -1.05942 -0.13688 3.01361 1.07798 -1.04481 -3.12025 2.96958 0.89015 -1.24445 1.13398 -1.01477 -3.08085 -3.12628 0.01054 -0.00432 3.13250 3.12528 -0.01717 0.00395 -3.13851 2.10085 0.00917 -2.08012 -1.06057 3.13094 1.04165 -3.13239 0.01013 -3.12962 0.00268 -0.04375 3.10296 3.13754 0.00108 0.02399 -3.10836 3.12443 -0.00792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.006798 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.416591e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 5 6 8 11 13 17 14 16 18 19 12 12 13 15 13 14 12 14 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.7878 1.7197 1.7013 1.5819 1.3995 1.3762 1.482 1.3763 1.4786 1.4848 1.4931 1.2676 1.4604 1.3761 1.4803 1.3298 1.3781 1.4511 1.3999 1.102 1.1005 1.102 1.1028 1.1027 1.0992 1.0988 1.1022 1.1023 1.0999 1.1041 1.104 1.1027 1.1036 1.1 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 5 5 6 1 13 14 1 1 12 12 13 13 2 2 12 7 7 9 3 3 9 4 4 10 9 9 9 20 20 21 4 4 4 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 8 6 8 8 11 17 16 18 19 13 15 15 14 12 14 14 9 11 11 9 10 10 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 96.8821 107.1335 115.7443 100.9417 119.4425 114.3207 120.4921 116.478 117.518 117.715 120.4512 120.4277 118.2177 121.3447 117.4667 117.8388 121.4408 120.6801 119.9685 126.2618 113.769 113.7376 121.2222 125.0402 118.9647 118.4234 122.6098 110.3207 106.5266 110.2797 110.403 108.9906 110.3054 110.7165 110.3624 104.1525 109.6792 111.0724 110.7589 104.1431 110.1682 110.2144 111.3559 111.3689 109.4929 104.5559 110.6311 110.103 110.6436 110.3699 110.3998 109.2642 110.3 103.6382 111.6696 111.1008 110.5736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 2 6 8 2 5 8 1 1 17 17 13 13 13 16 16 14 14 14 1 1 1 1 1 1 13 13 15 15 12 12 15 15 12 12 12 13 13 13 14 14 13 13 2 2 14 14 2 2 12 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 2 2 5 5 5 6 6 6 11 11 13 13 17 17 17 14 14 16 16 16 18 18 18 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 14 14 12 12 12 12 14 14 14 11 11 11 18 18 18 19 19 19 12 14 9 10 26 27 28 10 11 23 24 25 29 30 31 32 33 34 7 11 7 11 3 10 3 10 20 21 22 20 21 22 3 9 4 11 7 9 7 9 4 10 4 156.5601 -99.7141 29.1238 -68.9373 -177.9371 55.8491 -32.4139 68.382 -162.0657 95.6051 -86.6898 -179.2112 0.8336 179.7427 60.2293 -60.7056 -7.8554 172.6528 61.7808 -59.847 -178.7602 170.006 50.8647 -71.4398 64.9773 -58.139 -176.5183 -179.1247 0.605 -0.2522 179.4776 179.0614 -0.9854 0.2247 -179.8222 120.3829 0.5377 -119.1676 -60.7554 179.3994 59.6941 -179.4708 0.5793 -179.3117 0.1577 -2.5034 177.787 179.7733 0.0636 1.3736 -178.0985 179.0139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.07926099999986 AuxInfo=1/0/N:15,16,17,18,19,11,14,12,13,10,9,7,8,4,3,5,6,2,1/E:(4,5)(16,17)/CRV:6.3,7.3,8.3,9.3,10.2,12.1,13.1,19.4/rA:34P4OOOOOO1O1NN2C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s1;;;s2;s7s9s11;s3s9s10;s4s10s11;s9;s4;s3;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.686140 0.000000 6.384925 5.487176 0.000000 3.481398 2.763591 4.719454 0.000000 1.649421 2.471025 7.786229 4.230743 0.000000 1.629056 2.653154 6.874487 4.922445 2.531037 0.000000 3.736965 2.861762 4.580124 4.765888 4.862370 3.401770 0.000000 1.467500 2.698412 6.187936 3.261386 2.688781 2.605368 4.558389 0.000000 4.677778 3.703609 2.292473 4.122132 6.048463 4.898370 2.288094 4.900480 0.000000 4.614793 3.708230 2.362910 2.359538 5.848653 5.550600 4.115991 4.370078 2.427441 0.000000 2.555836 1.381883 4.107189 2.360740 3.744794 3.361542 2.415669 3.013464 2.442944 2.446455 0.000000 3.440085 2.403529 3.672404 3.699985 4.707817 3.606885 1.210179 3.998134 1.477030 2.913196 1.448782 0.000000 5.078348 4.131875 1.358185 3.563064 6.441224 5.652523 3.547866 4.988926 1.389082 1.346272 2.752020 2.485970 0.000000 3.378528 2.424040 3.603659 1.347128 4.489524 4.495315 3.642220 3.319990 2.776246 1.392807 1.397854 2.488070 2.333723 0.000000 5.850059 4.955901 2.666755 5.603539 7.229188 5.737199 2.755351 6.129416 1.482962 3.759904 3.820821 2.558198 2.489276 4.258058 0.000000 4.758368 4.220071 4.915998 1.463330 5.475339 6.222977 6.038489 4.206537 4.977536 2.709634 3.687649 4.893461 4.055175 2.406001 6.405643 0.000000 7.183172 6.347317 1.465291 4.935776 8.532695 7.889251 5.908201 6.772059 3.640778 2.731571 4.997660 4.888731 2.404610 4.123828 4.129278 4.688348 0.000000 2.599779 3.093526 8.127719 3.903771 1.447375 3.873011 5.852805 3.121863 6.673489 5.952030 4.239907 5.465768 6.798692 4.582359 7.995104 4.924008 8.660914 0.000000 2.612305 2.929043 7.328694 5.608300 2.964559 1.453205 3.142990 3.896958 5.139871 6.153022 3.772342 3.734010 6.109813 5.094692 5.803586 7.020602 8.475543 4.372022 0.000000 6.702973 5.623630 2.643012 6.051901 7.998805 6.689733 3.520791 7.016083 2.138889 4.083664 4.467767 3.296197 2.801127 4.744716 1.103032 6.751550 4.010455 8.676050 6.654754 0.000000 5.768075 4.925900 3.760933 6.098545 7.062779 5.385869 2.274443 6.253407 2.127775 4.552983 4.022763 2.593379 3.399116 4.774109 1.109715 7.074443 5.226042 7.983477 5.236853 1.796676 0.000000 6.265070 5.607941 2.672132 6.077543 7.760965 6.087558 3.504385 6.336693 2.138205 4.103811 4.433392 3.275191 2.816901 4.748736 1.103515 6.747296 4.033455 8.542804 6.330521 1.794913 1.795745 0.000000 5.569453 4.762721 4.608242 2.104336 6.286424 6.969600 6.285481 5.157709 4.986358 2.642826 4.074837 5.115481 3.927118 2.727301 6.338973 1.093573 4.219314 5.756426 7.636871 6.507234 7.090816 6.730229 0.000000 4.904102 4.632829 4.720527 2.101547 5.829442 6.274708 6.219370 4.067412 4.994739 2.730375 3.967740 5.058359 3.991510 2.699350 6.359487 1.094846 4.388389 5.396473 7.235876 6.786548 7.086379 6.522672 1.809844 0.000000 4.952383 4.566927 6.006959 1.987524 5.370157 6.525660 6.751666 4.401542 5.935377 3.763666 4.342409 5.671682 5.104471 3.228575 7.391497 1.096260 5.762639 4.552785 7.330234 7.758091 7.992257 7.767027 1.819683 1.815110 0.000000 8.143329 7.312591 1.989718 6.027116 9.535238 8.734211 6.566124 7.739108 4.280246 3.784011 5.942470 5.652126 3.234146 5.169065 4.419769 5.768019 1.096431 9.720906 9.281371 4.148307 5.526854 4.170604 5.263654 5.430840 6.833899 0.000000 6.912907 6.304399 2.105045 4.693079 8.296806 7.685033 6.155981 6.293549 3.980265 2.708872 5.001560 5.081379 2.699555 4.023755 4.631892 4.288854 1.095120 8.372740 8.443835 4.739706 5.692502 4.406238 3.996186 3.761380 5.336876 1.820473 0.000000 7.321066 6.326159 2.104232 4.676682 8.526149 8.177137 6.170675 6.989907 3.994313 2.707341 5.043340 5.104083 2.709011 4.036729 4.641735 4.317899 1.094697 8.516066 8.693273 4.395426 5.698749 4.770296 3.633048 4.228620 5.342430 1.820956 1.806761 0.000000 3.492152 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7.215074 7.007065 7.158024 8.557941 7.879375 7.975384 5.298384 4.811286 5.417475 0.000000 2.855513 3.154951 8.092794 5.828236 2.554785 2.114451 3.961613 4.246838 5.930743 6.712553 4.273898 4.469420 6.818419 5.527135 6.689348 7.251783 9.178525 3.912511 1.095964 7.470421 6.143969 7.292956 7.884258 7.581815 7.415634 10.037513 9.148668 9.293468 4.135541 4.265365 4.665860 1.826827 0.000000 3.488781 3.966788 7.898204 6.587963 3.876599 1.997174 3.629237 4.601628 5.695099 6.948753 4.661585 4.399357 6.765364 5.992389 6.139041 7.971540 9.109552 5.318077 1.098863 7.034907 5.446753 6.561469 8.599217 8.100575 8.317137 9.844587 9.071762 9.423034 5.692606 5.716420 5.853515 1.804709 1.804227 0.000000 0.5658480 0.2492731 0.1881390 -18.78421 -18.74690 -18.73715 -14.07073 -14.02106 -10.05593 -10.01782 -10.01539 -9.96902 -9.96736 -9.95561 -9.94250 -9.93857 -9.92384 -6.48674 -4.70285 -4.70202 -4.70166 -1.03860 -1.03294 -1.01315 -0.99193 -0.96754 -0.95173 -0.92372 -0.90661 -0.84846 -0.72828 -0.69140 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8.880039 7.584024 7.485893 1.812505 0.000000 3.079763 3.823455 8.385516 3.909260 2.133112 4.472337 6.601194 3.244220 7.167882 6.117148 4.785635 6.112688 7.099289 4.840484 8.537188 4.664681 8.733271 1.104002 5.346554 9.220577 8.560130 9.004809 5.583476 5.102465 4.171779 9.821632 8.320473 8.553511 1.809415 1.813187 0.000000 3.055620 2.815642 6.881159 5.549930 3.803120 2.128778 2.369169 4.353524 4.610740 5.829863 3.486106 3.224316 5.670948 4.873507 5.155734 7.002162 8.097871 5.045352 1.102697 5.902203 4.464255 5.816613 7.503633 7.294423 7.463066 8.917234 8.188042 8.268870 5.535925 5.029707 5.786927 0.000000 3.019516 3.279892 8.316489 5.974314 2.895270 2.142560 4.077216 4.520795 6.137103 6.884518 4.449602 4.682374 7.012236 5.697366 6.871829 7.425319 9.396929 4.210099 1.103577 7.584745 6.251785 7.544939 8.034691 7.834865 7.630963 10.307126 9.400451 9.450325 4.405038 4.496919 5.024045 1.825519 0.000000 3.641493 4.180234 8.422851 6.863987 4.135033 2.052800 3.976170 4.801422 6.186684 7.352097 5.020123 4.849706 7.234073 6.343909 6.631700 8.283262 9.625212 5.586484 1.100036 7.469549 5.863818 7.127858 8.928688 8.486181 8.627194 10.436493 9.599352 9.877270 5.945444 5.910101 6.203873 1.816427 1.811400 0.000000 0.5406830 0.2338794 0.1777937 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9664 LenP2D= 30199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.59D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1327.38711001969 -1326.68602324288 0.701086776812 -1327.45975117381 -0.773727930934 -1327.86323213073 -0.403480956923 -1327.89553114661 -0.032299015874 -1327.93352304000 -0.037991893394 -1327.93624344081 -0.002720400806 -1327.93654044894 -0.000297008132 -1327.93663023499 -0.000089786045 -1327.93663774280 -0.000007507816 -1327.93665904579 -0.000021302992 -1327.93665818264 0.000000863151 -1327.93665953362 -0.000001350975 -1327.93665958241 -0.000000048791 -1327.93665963105 -0.000000048647 -1327.93665963483 -0.000000003776 -1327.93665963496 -0.000000000128 -1327.93665963501 -0.000000000055 -1327.93665963502 -0.000000000005 -1327.93665964 19 1.323937275146e+03 -6.711577135601e+03 2.266343245575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16212261e+00 -1.32159134e+00 -5.63427074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045893168 0.023637633 -0.062048728 -0.004523172 -0.009012371 -0.019646920 -0.000780398 0.004469853 -0.001456047 0.010205088 -0.005093833 0.000246948 0.025032630 -0.001874299 -0.001369100 0.001311668 0.025170109 0.008410371 0.048993854 0.058082381 -0.029557704 -0.056910678 -0.036902391 0.109709620 -0.008800311 -0.013852426 0.007075646 0.001019181 0.011370269 -0.003357969 -0.026570862 0.001036413 -0.015143565 -0.054243568 -0.048846409 0.025432705 0.023153994 0.000008753 -0.002676316 -0.016637129 0.020386125 -0.006577444 0.003158587 0.006076232 -0.002750880 0.009100147 -0.003790948 0.000313498 -0.006521224 0.005784499 -0.001674029 0.019010343 -0.014112946 -0.006364559 0.005470674 0.025082291 -0.012140967 -0.000244819 -0.001529525 0.001128240 0.000137781 -0.007911365 0.003292558 -0.000347313 -0.001961200 0.000233638 -0.005189358 -0.003206163 -0.000994434 -0.003633970 -0.000786443 0.003936417 -0.004064996 -0.006018964 0.003248016 -0.004973313 -0.005515650 0.002663697 -0.000407716 -0.003096484 0.003877203 -0.000928574 -0.005163658 -0.000625326 -0.000362458 -0.006811807 0.000728350 -0.003424692 -0.003498110 -0.000547470 -0.002240530 -0.001822238 0.003016193 0.002456876 0.000335466 0.000335262 0.003461171 -0.002772724 -0.001303973 0.002399920 0.002139932 -0.005412932 0.109709620 0.020424528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1327.97676027461 -1327.97676635226 -0.000006077651 -1327.97676468513 0.000001667132 -1327.97676652828 -0.000001843147 -1327.97676656955 -0.000000041277 -1327.97676657518 -0.000000005628 -1327.97676657565 -0.000000000464 -1327.97676657568 -0.000000000030 -1327.97676657565 0.000000000027 -1327.97676658 9 1.322588997734e+03 -6.616261837760e+03 2.219730060879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.510578 -18.836033 -18.816398 -18.801514 -18.791143 -18.789563 -18.746120 -18.744841 -14.080374 -14.025146 -10.059739 -10.020040 -10.017149 -9.973207 -9.972564 -9.959001 -9.945565 -9.939783 -9.933395 -6.479408 -4.696050 -4.695507 -4.695185 -1.032006 -1.003997 -0.983257 -0.962772 -0.939449 -0.926292 -0.911696 -0.878484 -0.858297 -0.726938 -0.689326 -0.681845 -0.654128 -0.642389 -0.621047 -0.593578 -0.590576 -0.541319 -0.529670 -0.504997 -0.477528 -0.472670 -0.465025 -0.451144 -0.439637 -0.427614 -0.420217 -0.415419 -0.409513 -0.397673 -0.394880 -0.391690 -0.385074 -0.383063 -0.374691 -0.371672 -0.358133 -0.355877 -0.338486 -0.333640 -0.324865 -0.309344 -0.302731 -0.292803 -0.281096 -0.270796 -0.264928 -0.257274 -0.247860 -0.245508 -0.240529 -0.234618 -0.223404 -0.196659 -0.077183 -0.058762 -0.041370 0.009415 0.013814 0.024029 0.031135 0.058395 0.067216 0.072938 0.075372 0.090655 0.097436 0.099991 0.104673 0.124475 0.129111 0.134526 0.139627 0.148684 0.150781 0.155489 0.166688 0.167931 0.169691 0.178296 0.181325 0.186890 0.187758 0.192069 0.198017 0.201439 0.208136 0.223366 0.226646 0.228296 0.233270 0.242729 0.251310 0.259398 0.264983 0.276819 0.280667 0.283510 0.292150 0.302237 0.307967 0.315811 0.317409 0.320835 0.334256 0.340250 0.346558 0.360363 0.375324 0.380926 0.402985 0.408392 0.421506 0.435564 0.454558 0.484834 0.495888 0.510807 0.520309 0.526931 0.537776 0.559633 0.566072 0.580490 0.627507 0.646907 0.661849 0.675612 0.681442 0.686704 0.715635 0.722039 0.739661 0.743831 0.756793 0.770815 0.776163 0.781800 0.792259 0.806732 0.814618 0.828590 0.843547 0.850607 0.872472 0.890412 0.893187 0.905037 0.908650 0.932782 0.954046 0.968754 0.996290 1.009213 1.028485 1.032738 1.036493 1.052277 1.063768 1.067868 1.074534 1.077728 1.087918 1.091961 1.103876 1.134111 1.150253 1.161878 1.171905 1.190980 1.254595 1.266863 1.313971 1.400106 1.428056 1.513528 1.576835 1.648409 1.693730 1.719559 1.780232 1.807888 4.642753 4.669746 4.733881 6.216950 22.280998 22.393151 22.489303 22.497204 22.507681 22.528437 22.544394 22.564696 22.677408 31.465476 31.523653 41.438825 41.485395 41.494675 41.511376 41.525402 41.568198 41.581815 166.568774 106.133387 29.116107 29.116020 29.116915 29.117852 29.117579 29.118631 29.117405 22.045000 22.044414 15.957847 15.955764 15.956669 15.954930 15.958417 15.958361 15.959171 15.956933 15.958648 15.609772 14.677611 14.674653 14.675521 2.390522 2.477489 2.498766 2.424472 2.674113 2.690770 2.311697 2.853695 2.161293 1.936779 1.718506 1.640468 1.811660 1.758958 1.687183 1.928373 1.853221 2.102880 1.541313 1.800031 1.921835 1.787963 1.260409 1.779835 1.702206 1.308734 1.157875 1.448075 1.651723 1.379456 1.248184 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S|34 H 1S|2S 0.74231 1.22723 0.95502 1.02614 1.05333 0.23230 1.82858 1.82854 1.83021 0.16575 0.16575 0.16505 0.54198 0.54229 0.56432 0.27474 0.27089 0.18490 1.13241 0.85932 0.94096 0.94452 0.99447 1.30403 1.10857 0.26053 0.51193 0.45400 1.13233 0.85936 0.94815 0.88693 0.99574 1.17042 1.26740 0.19207 0.35282 0.45124 1.13233 0.85934 0.94736 0.89597 1.18582 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-2.32009003e+00 -1.55391122e+00 -8.37289513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8971 -3.9496 -2.1282 7.4098 -98.3515 -102.9276 -128.1060 -1.3829 -7.0449 -6.0870 11.4435 6.8674 -18.3109 -1.3829 -7.0449 -6.0870 -178.6067 2.7416 -25.3688 -27.0297 -12.5601 -25.8431 -60.0744 9.8808 10.1468 -5.9659 -4610.6816 -1782.8850 -783.2930 8.8106 -451.9462 -74.0797 209.4410 -380.3025 271.2564 -970.7716 -980.7419 -442.2858 22.7165 -112.7054 -29.3998 0 -1327.9767666 5.616E-9 2.079E-5 8.5079634,5.1057692,-13.6137326,-1.0281787,-5.237678,-4.5255057 C01 [X(C9H15N2O7P1)] -2.32009 -1.5539112 -0.8372895 @ -0.000009436 0.000034313 -0.000004016 0.000067711 0.000014522 -0.000034776 -0.000031018 -0.000000804 -0.000003718 0.000017250 -0.000010093 0.000011504 0.000004017 -0.000025684 -0.000004649 0.000029560 -0.000025114 -0.000068133 0.000001691 0.000020944 -0.000006561 -0.000025724 -0.000005465 0.000042812 -0.000056386 -0.000013958 0.000004204 0.000009511 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AuxInfo=1/0/N:15,16,17,18,19,11,14,12,13,10,9,7,8,4,3,5,6,2,1/E:(4,5)(16,17)/CRV:6.3,7.3,8.3,9.3,10.2,12.1,13.1,19.4/rA:34P4OOOOOO1O1NN2C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s1;;;s2;s7s9s11;s3s9s10;s4s10s11;s9;s4;s3;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266325 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H15N2O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.07926099999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,11,14,12,13,10,9,7,8,4,3,5,6,2,1/E:(4,5)(16,17)/CRV:6.3,7.3,8.3,9.3,10.2,12.1,13.1,19.4/rA:34P4OOOOOO1O1NN2C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s1;;;s2;s7s9s11;s3s9s10;s4s10s11;s9;s4;s3;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-986.inp" -scrdir="/scratch/" chk=000266325-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 000266325 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 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000386 0.000079 0.094320 0.029524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.9660209305 228 528 228 77 77 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.07926099999986 AuxInfo=1/0/N:15,16,17,18,19,11,14,12,13,10,9,7,8,4,3,5,6,2,1/E:(4,5)(16,17)/CRV:6.3,7.3,8.3,9.3,10.2,12.1,13.1,19.4/rA:34P4OOOOOO1O1NN2C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s1;;;s2;s7s9s11;s3s9s10;s4s10s11;s9;s4;s3;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.787805 0.000000 6.633783 5.519204 0.000000 3.612632 2.785210 4.729891 0.000000 1.719748 2.624996 7.976000 4.231535 0.000000 1.701310 2.807637 7.360341 5.164931 2.638691 0.000000 3.840650 2.862937 4.668489 4.808725 5.091461 3.647364 0.000000 1.581898 2.855778 6.422176 3.495650 2.852090 2.759283 4.617770 0.000000 4.898635 3.725185 2.304796 4.133342 6.272974 5.338592 2.364113 5.086261 0.000000 4.822398 3.714236 2.357878 2.372807 5.960645 5.940100 4.149893 4.621922 2.400658 0.000000 2.773829 1.399526 4.120048 2.384967 3.931842 3.708669 2.426595 3.259911 2.438574 2.436812 0.000000 3.648573 2.441524 3.670446 3.722552 4.962689 4.002225 1.267603 4.164342 1.460399 2.884295 1.451080 0.000000 5.303722 4.144778 1.376202 3.570439 6.610580 6.092758 3.606414 5.214670 1.376052 1.329806 2.745839 2.462072 0.000000 3.579120 2.441780 3.596360 1.376302 4.600530 4.834048 3.667868 3.586526 2.757173 1.378059 1.399900 2.477567 2.314713 0.000000 6.043038 4.960823 2.700078 5.613060 7.464820 6.154073 2.801124 6.265413 1.480297 3.741985 3.803315 2.523561 2.490782 4.237021 0.000000 4.911006 4.258503 4.912714 1.478616 5.466325 6.505100 6.094396 4.456413 4.986926 2.734295 3.723929 4.916697 4.062722 2.441513 6.416285 0.000000 7.422936 6.370959 1.482031 4.924399 8.671254 8.369282 6.000098 7.016575 3.660728 2.732915 5.008479 4.891669 2.430854 4.110861 4.180840 4.653377 0.000000 2.745384 3.176342 8.148125 3.795241 1.484769 4.046802 5.977375 3.428541 6.746669 5.922201 4.309850 5.587820 6.812788 4.572590 8.079910 4.800319 8.622831 0.000000 2.774638 3.125897 7.706451 5.849315 3.264888 1.493102 3.366948 4.115136 5.492393 6.461319 4.068080 4.078960 6.452183 5.382149 6.125161 7.290320 8.850547 4.658740 0.000000 6.885302 5.618415 2.692173 6.074237 8.200543 7.068747 3.559968 7.173520 2.130420 4.079992 4.438193 3.254149 2.812939 4.728819 1.101999 6.780581 4.086369 8.713676 6.926152 0.000000 5.857692 4.856085 3.774166 6.042714 7.244390 5.685915 2.238307 6.273281 2.080698 4.481080 3.932397 2.494680 3.357075 4.689145 1.100538 7.026430 5.255708 8.024893 5.467694 1.808644 0.000000 6.481159 5.621013 2.680717 6.070521 8.022910 6.566956 3.549525 6.465743 2.129901 4.072679 4.427679 3.246170 2.805348 4.720443 1.101992 6.733777 4.065426 8.658596 6.706465 1.794198 1.807567 0.000000 5.738635 4.807800 4.604933 2.134486 6.281315 7.272708 6.368160 5.426023 5.005390 2.674054 4.109500 5.148323 3.941287 2.763368 6.364864 1.102774 4.174556 5.598019 7.913320 6.552003 7.068060 6.727633 0.000000 5.110542 4.693924 4.696128 2.130040 5.898139 6.637414 6.269541 4.340857 4.993429 2.752799 4.024507 5.076968 3.989102 2.744452 6.353281 1.102747 4.331438 5.381460 7.566804 6.798018 7.023456 6.490374 1.803109 0.000000 5.116451 4.664665 6.010640 2.046783 5.360566 6.792894 6.851012 4.665055 5.976792 3.803136 4.428447 5.743525 5.130078 3.302590 7.430549 1.099198 5.716172 4.442862 7.620685 7.812406 7.977411 7.775768 1.815492 1.812054 0.000000 8.419415 7.369955 2.049317 6.022652 9.715590 9.273540 6.717050 7.998604 4.353917 3.800081 5.986727 5.702438 3.296505 5.175008 4.543787 5.720235 1.098840 9.708386 9.714047 4.299936 5.644250 4.278379 5.199862 5.354951 6.767621 0.000000 7.150089 6.324767 2.130199 4.659789 8.426671 8.175842 6.237766 6.526334 4.002989 2.710295 5.018766 5.085393 2.729663 4.007153 4.683722 4.223605 1.102232 8.343331 8.834097 4.815019 5.711583 4.444406 3.919913 3.673393 5.252311 1.817825 0.000000 7.528446 6.331406 2.130823 4.654284 8.604416 8.600436 6.262364 7.234344 4.013746 2.706377 5.034976 5.103932 2.733772 4.012572 4.699247 4.273911 1.102289 8.403000 9.021258 4.481539 5.731640 4.807392 3.576064 4.167906 5.284064 1.818013 1.800225 0.000000 3.633518 3.988114 9.092955 4.735735 2.057969 4.678813 6.708800 4.456516 7.635221 6.875831 5.203448 6.425346 7.751287 5.524321 8.935507 5.695969 9.578470 1.099914 5.069685 9.524678 8.819004 9.577780 6.416191 6.359061 5.244888 10.664149 9.347088 9.295790 0.000000 2.923689 2.729234 7.367282 2.949987 2.139825 4.381490 5.578578 3.602065 6.091009 5.109712 3.683697 5.036083 6.053509 3.786029 7.471479 3.987362 7.791492 1.104110 4.882372 8.010097 7.509886 8.101814 4.669096 4.711586 3.697645 8.880039 7.584024 7.485893 1.812504 0.000000 3.079764 3.823455 8.385516 3.909260 2.133112 4.472337 6.601194 3.244221 7.167882 6.117148 4.785635 6.112689 7.099289 4.840484 8.537188 4.664681 8.733271 1.104002 5.346555 9.220577 8.560131 9.004810 5.583475 5.102466 4.171779 9.821631 8.320472 8.553511 1.809414 1.813187 0.000000 3.055620 2.815642 6.881159 5.549930 3.803120 2.128779 2.369168 4.353524 4.610740 5.829863 3.486106 3.224316 5.670948 4.873506 5.155733 7.002162 8.097871 5.045352 1.102698 5.902202 4.464254 5.816613 7.503633 7.294423 7.463066 8.917234 8.188041 8.268870 5.535925 5.029707 5.786927 0.000000 3.019516 3.279892 8.316489 5.974314 2.895270 2.142561 4.077216 4.520796 6.137104 6.884518 4.449602 4.682375 7.012236 5.697366 6.871829 7.425320 9.396929 4.210099 1.103578 7.584746 6.251785 7.544939 8.034691 7.834865 7.630963 10.307125 9.400451 9.450325 4.405038 4.496920 5.024046 1.825520 0.000000 3.641492 4.180234 8.422851 6.863987 4.135033 2.052800 3.976171 4.801423 6.186685 7.352097 5.020123 4.849707 7.234074 6.343909 6.631700 8.283262 9.625212 5.586484 1.100036 7.469549 5.863818 7.127859 8.928688 8.486182 8.627193 10.436493 9.599352 9.877271 5.945444 5.910101 6.203873 1.816428 1.811401 0.000000 C9H15N2O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.07926099999986 AuxInfo=1/0/N:15,16,17,18,19,11,14,12,13,10,9,7,8,4,3,5,6,2,1/E:(4,5)(16,17)/CRV:6.3,7.3,8.3,9.3,10.2,12.1,13.1,19.4/rA:34P4OOOOOO1O1NN2C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s1;;;s2;s7s9s11;s3s9s10;s4s10s11;s9;s4;s3;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5406830 0.2338794 0.1777937 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= 11026 NPrTT= 55721 LenC2= 9664 LenP2D= 30199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.59D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1327.40585488175 -1327.41009674683 -0.004241865076 -1327.24357954765 0.166517199176 -1327.20501089488 0.038568652775 -1327.93901836512 -0.734007470239 -1327.92722713038 0.011791234735 -1327.95619781939 -0.028970689005 -1327.97643306018 -0.020235240796 -1327.97673730245 -0.000304242269 -1327.97675759230 -0.000020289849 -1327.97672191903 0.000035673268 -1327.97671849471 0.000003424326 -1327.97672326765 -0.000004772942 -1327.97672315473 0.000000112916 -1327.97672334223 -0.000000187498 -1327.97672334689 -0.000000004654 -1327.97672334818 -0.000000001293 -1327.97672334834 -0.000000000158 -1327.97672334833 0.000000000010 -1327.97672335 19 1.322589434735e+03 -6.616262463733e+03 2.219730284719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.79D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.15D+02 3.14D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.89D-01 7.93D-02. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.78D-04 2.22D-03. 77 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 8.94D-08 2.13D-05. 15 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.70D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.96D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.936 5.321 190.183 9.468 2.449 104.617 346.813 31.765 375.787 28.412 17.157 199.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.400S Sun Mar 4 04:08:48 2018 -76.51057 -18.83604 -18.81639 -18.80148 -18.79114 -18.78956 -18.74614 -18.74483 -14.08038 -14.02514 -10.05974 -10.02004 -10.01715 -9.97318 -9.97257 -9.95900 -9.94556 -9.93978 -9.93340 -6.47940 -4.69604 -4.69550 -4.69518 -1.03201 -1.00400 -0.98325 -0.96277 -0.93944 -0.92629 -0.91169 -0.87849 -0.85830 -0.72694 -0.68933 -0.68184 -0.65413 -0.64239 -0.62105 -0.59358 -0.59058 -0.54132 -0.52967 -0.50500 -0.47753 -0.47267 -0.46503 -0.45114 -0.43964 -0.42761 -0.42022 -0.41542 -0.40951 -0.39767 -0.39488 -0.39169 -0.38506 -0.38306 -0.37469 -0.37167 -0.35813 -0.35588 -0.33849 -0.33364 -0.32486 -0.30934 -0.30273 -0.29280 -0.28109 -0.27080 -0.26493 -0.25727 -0.24786 -0.24551 -0.24054 -0.23462 -0.22340 -0.19665 -0.07718 -0.05875 -0.04137 0.00942 0.01381 0.02403 0.03115 0.05839 0.06722 0.07295 0.07538 0.09065 0.09744 0.09998 0.10465 0.12447 0.12911 0.13453 0.13963 0.14869 0.15078 0.15549 0.16665 0.16789 0.16968 0.17829 0.18131 0.18688 0.18768 0.19207 0.19801 0.20142 0.20812 0.22340 0.22663 0.22827 0.23326 0.24273 0.25131 0.25939 0.26498 0.27674 0.28062 0.28349 0.29214 0.30220 0.30800 0.31575 0.31743 0.32081 0.33425 0.34024 0.34656 0.36035 0.37536 0.38091 0.40298 0.40842 0.42145 0.43556 0.45457 0.48481 0.49595 0.51084 0.52029 0.52691 0.53782 0.55967 0.56607 0.58055 0.62750 0.64690 0.66184 0.67559 0.68150 0.68667 0.71565 0.72202 0.73966 0.74381 0.75679 0.77078 0.77615 0.78180 0.79230 0.80672 0.81462 0.82858 0.84352 0.85060 0.87248 0.89040 0.89319 0.90499 0.90866 0.93275 0.95405 0.96877 0.99624 1.00920 1.02848 1.03273 1.03650 1.05228 1.06376 1.06785 1.07455 1.07773 1.08792 1.09196 1.10387 1.13408 1.15021 1.16189 1.17188 1.19096 1.25459 1.26688 1.31392 1.40003 1.42803 1.51351 1.57683 1.64843 1.69372 1.71953 1.78030 1.80790 4.64278 4.66974 4.73389 6.21696 22.28100 22.39316 22.48930 22.49721 22.50768 22.52843 22.54439 22.56469 22.67743 31.46547 31.52365 41.43883 41.48540 41.49466 41.51138 41.52540 41.56822 41.58182 166.56878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 1.400466 -0.510950 -0.256483 -0.249425 -0.507410 -0.497000 -0.280989 -0.591817 -0.203547 -0.084930 0.062662 0.199588 0.212367 0.177221 -0.600584 -0.501021 -0.490902 -0.487495 -0.497358 0.245999 0.279308 0.249283 0.233881 0.241542 0.236172 0.238967 0.245323 0.242610 0.237648 0.255342 0.238350 0.295139 0.234634 0.233410 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 P O O O O O O O N N C C C C C C C C C 1.400466 -0.510950 -0.256483 -0.249425 -0.507410 -0.497000 -0.280989 -0.591817 -0.203547 -0.084930 0.062662 0.199588 0.212367 0.177221 0.174006 0.210574 0.235997 0.243844 0.265826 0.00000 2.43841181e+00 1.27449011e+00 -9.63016458e-01 2.13935623e+02 5.32065456e+00 1.90182814e+02 9.46771019e+00 2.44939530e+00 1.04616744e+02 -7.7182 -3.5398 -0.0019 -0.0009 -0.0003 4.2808 24.7867 36.6542 39.6597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5561 36.4815 39.6596 64.5205 69.5989 96.8133 100.0637 109.4882 111.8677 122.7530 123.2082 125.4995 132.7857 147.6218 154.5767 159.6172 164.1303 217.6087 227.7545 234.8892 261.6881 285.5729 313.0483 320.7611 327.9161 341.3416 377.7964 393.8752 417.2109 437.2589 468.1387 510.7444 553.6687 595.0642 638.1528 652.9332 679.5908 701.6696 705.8812 727.6172 741.2432 869.5411 906.8020 952.0260 959.8041 966.1400 1013.0032 1067.1035 1111.3153 1114.8999 1116.2977 1117.6391 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6.3723 9.1800 11.2673 1.0289 1.0281 1.0293 1.0290 1.0321 1.1059 1.1050 1.1061 1.1042 1.1051 1.1025 1.1041 1.1050 1.1045 1.1053 0.0016 0.0045 0.0045 0.0082 0.0099 0.0146 0.0154 0.0085 0.0109 0.0306 0.0313 0.0110 0.0123 0.0286 0.0277 0.0335 0.0337 0.1282 0.1611 0.1780 0.2256 0.3503 0.4180 0.2217 0.4969 0.4065 0.6452 0.7004 0.6871 0.7770 0.8606 1.7313 2.0271 1.4599 2.4599 2.8203 3.1853 2.7693 3.0338 1.9068 3.7425 2.8628 3.7151 6.4598 5.2494 5.9852 1.8986 10.6750 0.9505 1.5095 1.1662 0.9267 0.9202 0.9801 0.9596 0.9914 1.2587 2.1446 1.7872 2.6239 9.9122 4.3744 2.7701 1.4643 1.3476 1.3476 1.6652 1.3293 1.6157 1.3765 1.3165 1.3250 1.3453 1.3451 1.3485 1.5183 1.3648 1.3584 8.7578 13.1676 17.5456 5.4239 5.4280 5.4696 5.4904 5.5149 6.2480 6.2867 6.3014 6.2910 6.3209 6.3699 6.3811 6.3990 6.4370 6.4740 2.3178 3.1061 1.8178 5.9455 2.2203 11.3107 2.5013 1.0363 0.8192 11.8857 2.6914 0.6430 0.1642 0.0347 0.4626 0.5381 1.1091 7.8185 11.3750 2.2602 5.1815 2.6785 19.9400 1.8517 8.4261 22.4197 13.4712 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