Gaussian 09 GINC-KIMIK2028 CBGUSER 000033027 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-344.inp" -scrdir="/scratch/" chk=000033027.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 6 6 6 7 8 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 5 9 11 4 11 15 7 8 7 8 9 10 11 12 13 14 19 20 21 16 22 17 23 24 25 26 18 27 18 28 29 1.3957 1.3632 1.2276 1.3916 1.4071 1.4533 1.3026 1.3343 1.433 1.3965 1.3669 1.4761 1.4383 1.4683 1.3948 1.3949 1.0949 1.0941 1.0941 1.3949 1.087 1.3949 1.0869 1.0938 1.0939 1.0928 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 11 3 1 7 7 8 4 4 6 5 5 6 1 1 6 7 7 13 2 2 3 9 9 9 19 19 20 10 10 16 10 10 17 3 3 3 24 24 25 13 13 18 14 14 18 16 16 17 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 9 11 15 15 7 8 8 9 9 6 10 10 6 11 11 6 12 12 13 14 14 3 8 8 19 20 21 20 21 21 16 22 22 17 23 23 24 25 26 25 26 26 18 27 27 18 28 28 17 29 29 109.4029 124.8354 114.1734 120.9904 121.243 104.4608 120.4647 135.2264 104.2797 118.9687 119.8512 121.1756 112.7514 125.8989 121.3443 109.0916 116.1661 134.742 120.0079 119.9909 120.0013 125.0977 121.7765 113.1248 111.4039 110.7657 110.7185 107.6339 107.6582 108.5285 119.9991 120.6117 119.3892 119.9995 120.6085 119.392 108.7394 108.7661 111.4005 109.6313 109.1426 109.1418 120.0013 119.9985 120.0002 119.997 120.0071 119.9959 120.0018 119.9992 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 9 5 5 11 15 4 4 15 15 4 4 4 11 11 11 3 3 1 1 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 1 1 1 6 6 6 7 7 14 14 7 7 13 13 10 10 22 22 10 10 23 23 13 13 27 27 14 14 28 28 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 9 9 4 4 11 11 11 11 15 15 15 15 15 15 7 7 8 8 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 6 12 7 7 2 8 2 8 24 25 26 24 25 26 6 10 6 11 4 10 4 10 5 11 5 11 1 12 1 12 13 14 13 14 2 3 2 3 19 20 21 19 20 21 16 22 16 22 17 23 17 23 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -0.0023 -0.7281 179.4358 0.0711 -179.6037 -179.4147 0.9531 0.2392 -179.393 60.1118 -59.226 -179.5653 -119.5769 121.0854 0.7461 -1.244 179.5141 0.7341 -178.4321 1.351 -179.4175 -176.3355 2.896 -179.4866 -0.2774 -1.1678 178.0414 179.0529 -1.1542 1.1105 -179.0966 -90.7738 89.2114 90.0014 -90.0134 -1.3444 178.3016 179.5559 -0.7981 1.0203 120.7962 -118.7547 -178.7617 -58.9857 61.4633 179.9804 -0.0437 -0.0049 179.9711 -179.9709 0.0462 0.0143 -179.9686 -0.0093 179.9804 -179.9855 0.0042 -0.0097 -179.9929 179.9735 -0.0098 0.014 179.9926 -179.9757 0.0029 -0.0045 -179.9831 179.9787 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7739 LenP2D= 25990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00623 0.00838 0.01015 0.01369 0.01709 0.01792 0.01881 0.01956 0.02039 0.02146 0.02155 0.02156 0.02158 0.02161 0.02166 0.02167 0.02253 0.02404 0.03645 0.04111 0.04781 0.07381 0.07639 0.07655 0.07801 0.13301 0.15737 0.15817 0.15981 0.15998 0.16003 0.16014 0.16021 0.16050 0.16127 0.16180 0.16255 0.21946 0.22007 0.23384 0.23734 0.24260 0.24957 0.24988 0.25061 0.25267 0.26559 0.29775 0.31631 0.34230 0.34337 0.34360 0.34365 0.34381 0.34494 0.35102 0.35141 0.35241 0.35259 0.35270 0.35319 0.36592 0.37278 0.37776 0.38832 0.40782 0.42211 0.42601 0.43193 0.44843 0.45611 0.46447 0.46551 0.46596 0.47327 0.48671 0.54453 0.59526 0.64105 0.90750 RFO step: Lambda=-3.66350090D-07. 1 2 3 0.00194060 0.00000244 0.00000000 0.00000154 0.00000086 0.00000086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.77328 2.64401 2.38575 2.63214 2.69843 2.79061 2.53478 2.56150 2.74889 2.73845 2.64881 2.81289 2.78874 2.82258 2.68521 2.68434 2.08488 2.09034 2.07931 2.66770 2.07063 2.66493 2.06816 2.08321 2.08302 2.07712 2.67221 2.07030 2.67461 2.07020 2.07016 1.93147 2.22668 1.97739 2.07787 2.09325 1.79225 2.07092 2.38067 1.82937 2.09713 2.01325 2.17273 1.98660 2.16179 2.13320 1.88471 2.00841 2.38947 2.11214 2.09425 2.07559 2.13268 2.20917 1.94114 1.91592 1.94672 1.93384 1.87558 1.90669 1.88365 2.10333 2.09110 2.08790 2.10284 2.07314 2.10720 1.91493 1.91292 1.88534 1.90390 1.92185 1.92485 2.09782 2.08977 2.09551 2.09917 2.08984 2.09418 2.08748 2.09748 2.09820 0.00400 -0.01946 3.09133 -0.05275 -3.13984 -3.07208 0.08929 0.01225 -3.10957 1.03429 -1.05590 3.12956 -2.05790 2.13510 0.03737 -0.03257 3.09576 0.01298 -3.06892 0.06679 -3.06027 -2.99031 0.16583 -3.10630 -0.02330 -0.02495 3.05806 3.09056 -0.01019 0.02565 -3.07510 -2.40701 0.68115 0.72067 -2.47435 -0.09104 3.02972 3.11510 -0.04733 -0.60511 1.47175 -2.71255 2.49360 -1.71273 0.38616 3.10252 0.00550 0.01380 -3.08322 -3.10653 0.03175 -0.01725 3.12103 0.00015 -3.12770 3.09725 -0.03060 0.00677 -3.13384 -3.13144 0.01114 -0.01082 3.13852 3.11699 -0.01686 0.00738 3.14122 -3.13520 -0.00136 0.00000 0.00013 -0.00007 -0.00008 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00009 -0.00009 -0.00006 0.00001 0.00002 -0.00004 0.00006 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00007 -0.00016 0.00009 -0.00004 0.00013 -0.00009 -0.00003 0.00008 -0.00005 -0.00005 0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 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 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00015 0.00000 -0.00011 -0.00002 0.00006 -0.00003 0.00003 -0.00004 -0.00022 -0.00022 -0.00021 0.00001 0.00001 0.00005 0.00007 -0.00002 0.00009 -0.00002 0.00004 0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00005 0.00000 -0.00007 0.00005 0.00026 -0.00046 0.00027 -0.00009 0.00039 -0.00030 -0.00013 0.00035 -0.00024 -0.00012 0.00010 -0.00003 0.00011 -0.00009 -0.00002 0.00004 -0.00015 0.00011 -0.00016 0.00008 -0.00012 0.00018 0.00034 -0.00031 -0.00004 0.00011 -0.00006 0.00004 -0.00005 0.00001 -0.00009 0.00003 0.00000 0.00001 0.00010 -0.00005 0.00003 0.00002 -0.00005 -0.00003 0.00008 -0.00005 0.00002 0.00000 -0.00002 -0.00030 0.00041 -0.00089 0.00057 -0.00011 -0.00118 -0.00105 -0.00047 -0.00034 0.00056 0.00058 0.00062 -0.00006 -0.00004 0.00001 -0.00022 0.00023 0.00009 0.00049 0.00052 0.00002 -0.00080 -0.00130 -0.00076 -0.00113 0.00014 -0.00022 0.00088 0.00259 -0.00033 0.00139 -0.00041 -0.00036 0.00007 0.00011 0.00102 0.00088 0.00144 0.00131 0.00261 0.00278 0.00236 0.00080 0.00098 0.00056 0.00019 -0.00002 0.00015 -0.00006 -0.00007 0.00020 -0.00002 0.00025 -0.00017 -0.00029 0.00005 -0.00007 -0.00010 -0.00008 -0.00037 -0.00035 0.00005 -0.00009 0.00017 0.00004 0.00009 0.00022 0.00006 0.00019 -0.00027 0.00025 -0.00005 -0.00016 -0.00001 -0.00001 -0.00003 -0.00005 0.00018 -0.00005 0.00005 -0.00009 0.00001 0.00007 -0.00010 0.00011 -0.00010 0.00008 -0.00003 0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00006 0.00000 0.00000 -0.00003 -0.00008 0.00015 -0.00011 0.00022 0.00014 0.00004 -0.00004 0.00005 -0.00022 -0.00004 0.00024 -0.00006 0.00006 0.00000 -0.00011 -0.00012 0.00021 0.00010 -0.00002 -0.00009 -0.00011 0.00012 -0.00001 0.00004 0.00025 0.00000 -0.00035 0.00004 0.00001 0.00006 0.00002 -0.00008 0.00006 -0.00009 0.00004 0.00005 -0.00006 0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00007 0.00005 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00015 -0.00018 -0.00076 -0.00124 -0.00032 0.00084 0.00072 -0.00013 -0.00024 -0.00024 -0.00024 -0.00025 0.00060 0.00060 0.00059 0.00070 -0.00075 -0.00007 -0.00009 0.00018 0.00178 -0.00075 0.00085 -0.00070 -0.00067 -0.00004 -0.00001 0.00098 0.00176 0.00013 0.00092 -0.00124 -0.00147 -0.00277 -0.00300 0.00015 0.00026 0.00012 0.00024 -0.00317 -0.00342 -0.00324 -0.00399 -0.00424 -0.00406 -0.00045 -0.00056 -0.00023 -0.00034 0.00034 0.00023 0.00013 0.00002 0.00010 0.00015 0.00021 0.00026 0.00010 -0.00012 0.00022 -0.00001 0.00014 0.00008 0.00008 0.00003 -0.00024 -0.00018 -0.00001 0.00004 -0.00021 0.00041 -0.00005 -0.00027 -0.00003 0.00006 -0.00006 -0.00002 0.00014 -0.00027 -0.00017 -0.00030 0.00002 0.00009 -0.00006 0.00018 -0.00012 0.00016 -0.00004 0.00007 0.00000 -0.00009 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00009 -0.00001 -0.00001 -0.00008 -0.00001 0.00010 -0.00010 0.00015 0.00018 0.00030 -0.00050 0.00032 -0.00031 0.00036 -0.00006 -0.00019 0.00041 -0.00024 -0.00023 -0.00002 0.00017 0.00021 -0.00011 -0.00010 -0.00007 -0.00003 0.00010 -0.00011 0.00032 -0.00011 -0.00017 0.00038 -0.00030 0.00002 0.00013 -0.00013 0.00010 -0.00014 0.00005 -0.00004 -0.00003 0.00004 0.00002 0.00005 -0.00004 0.00006 -0.00006 0.00000 -0.00003 0.00011 -0.00008 -0.00003 0.00004 0.00000 -0.00015 0.00023 -0.00165 -0.00068 -0.00043 -0.00035 -0.00033 -0.00061 -0.00058 0.00031 0.00034 0.00037 0.00054 0.00056 0.00060 0.00049 -0.00052 0.00002 0.00039 0.00070 0.00180 -0.00155 -0.00045 -0.00146 -0.00180 0.00010 -0.00023 0.00185 0.00435 -0.00019 0.00230 -0.00165 -0.00183 -0.00270 -0.00288 0.00117 0.00115 0.00156 0.00154 -0.00056 -0.00064 -0.00088 -0.00318 -0.00326 -0.00351 -0.00025 -0.00058 -0.00008 -0.00040 0.00027 0.00043 0.00011 0.00027 -0.00007 -0.00014 0.00026 0.00019 0.00000 -0.00019 -0.00016 -0.00036 0.00018 0.00000 0.00025 0.00007 -0.00015 0.00004 0.00005 0.00023 2.77306 2.64441 2.38570 2.63187 2.69839 2.79067 2.53472 2.56148 2.74903 2.73818 2.64864 2.81259 2.78876 2.82267 2.68515 2.68453 2.08476 2.09050 2.07926 2.66777 2.07062 2.66484 2.06814 2.08320 2.08301 2.07710 2.67216 2.07029 2.67470 2.07019 2.07015 1.93138 2.22668 1.97749 2.07777 2.09339 1.79243 2.07122 2.38016 1.82969 2.09682 2.01360 2.17267 1.98641 2.16220 2.13296 1.88448 2.00838 2.38965 2.11235 2.09414 2.07548 2.13262 2.20914 1.94124 1.91580 1.94705 1.93372 1.87541 1.90707 1.88335 2.10335 2.09123 2.08777 2.10294 2.07300 2.10725 1.91489 1.91289 1.88538 1.90392 1.92190 1.92481 2.09788 2.08972 2.09551 2.09913 2.08995 2.09410 2.08745 2.09752 2.09820 0.00385 -0.01923 3.08968 -0.05343 -3.14027 -3.07243 0.08896 0.01164 -3.11016 1.03460 -1.05556 3.12994 -2.05736 2.13566 0.03797 -0.03208 3.09525 0.01300 -3.06853 0.06749 -3.05847 -2.99185 0.16537 -3.10776 -0.02509 -0.02484 3.05783 3.09241 -0.00584 0.02546 -3.07280 -2.40866 0.67932 0.71796 -2.47724 -0.08987 3.03087 3.11667 -0.04578 -0.60567 1.47111 -2.71343 2.49042 -1.71600 0.38265 3.10227 0.00492 0.01373 -3.08362 -3.10625 0.03219 -0.01714 3.12130 0.00008 -3.12784 3.09751 -0.03041 0.00677 -3.13403 -3.13160 0.01078 -0.01064 3.13852 3.11724 -0.01679 0.00723 3.14126 -3.13515 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000034 0.008347 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.459340e-07 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 1 1 2 3 3 3 4 5 6 6 6 7 8 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 5 9 11 4 11 15 7 8 7 8 9 10 11 12 13 14 19 20 21 16 22 17 23 24 25 26 18 27 18 28 29 1.4676 1.3991 1.2625 1.3929 1.4279 1.4767 1.3413 1.3555 1.4546 1.4491 1.4017 1.4885 1.4757 1.4936 1.421 1.4205 1.1033 1.1062 1.1003 1.4117 1.0957 1.4102 1.0944 1.1024 1.1023 1.0992 1.4141 1.0956 1.4153 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 4 4 11 3 1 7 7 8 4 4 6 5 5 6 1 1 6 7 7 13 2 2 3 9 9 9 19 19 20 10 10 16 10 10 17 3 3 3 24 24 25 13 13 18 14 14 18 16 16 17 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 9 11 15 15 7 8 8 9 9 6 10 10 6 11 11 6 12 12 13 14 14 3 8 8 19 20 21 20 21 21 16 22 22 17 23 23 24 25 26 25 26 26 18 27 27 18 28 28 17 29 29 110.6648 127.5796 113.2963 119.0532 119.9342 102.6882 118.6548 136.4021 104.8151 120.1565 115.3505 124.4882 113.8238 123.8614 122.2231 107.9857 115.0732 136.9068 121.0167 119.9914 118.9225 122.1938 126.5763 111.2188 109.774 111.539 110.8008 107.4629 109.2452 107.9251 120.5118 119.8113 119.628 120.4839 118.7821 120.7337 109.7177 109.6021 108.0219 109.0855 110.1141 110.2858 120.1963 119.7351 120.064 120.2733 119.7389 119.9877 119.6037 120.1766 120.2182 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 5 5 11 15 4 4 15 15 4 4 4 11 11 11 3 3 1 1 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 1 1 1 6 6 6 7 7 14 14 7 7 13 13 10 10 22 22 10 10 23 23 13 13 27 27 14 14 28 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 9 9 4 4 11 11 11 11 15 15 15 15 15 15 7 7 8 8 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 6 12 7 7 2 8 2 8 24 25 26 24 25 26 6 10 6 11 4 10 4 10 5 11 5 11 1 12 1 12 13 14 13 14 2 3 2 3 19 20 21 19 20 21 16 22 16 22 17 23 17 23 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 0.2291 -1.115 177.1203 -3.0223 -179.8996 -176.0171 5.1158 0.7017 -178.1654 59.2603 -60.4985 179.3106 -117.9089 122.3323 2.1414 -1.866 177.3743 0.7438 -175.8364 3.8266 -175.3404 -171.3319 9.5011 -177.9781 -1.3348 -1.4295 175.2138 177.0762 -0.5839 1.4699 -176.1902 -137.9118 39.0269 41.2912 -141.7701 -5.2162 173.59 178.4822 -2.7117 -34.67 84.3248 -155.4176 142.8728 -98.1323 22.1252 177.7615 0.3154 0.7907 -176.6554 -177.9908 1.8193 -0.9882 178.8219 0.0085 -179.2041 177.4593 -1.7533 0.3879 -179.5556 -179.4184 0.638 -0.6199 179.824 178.5901 -0.966 0.4229 179.9789 -179.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192936 0.000000 4.478535 2.339457 0.000000 4.514576 3.614233 1.391553 0.000000 1.395693 2.867435 3.650993 4.095721 0.000000 2.223870 3.592101 2.719252 2.357596 2.274149 0.000000 3.645167 4.098690 2.348056 1.302566 3.611625 1.433001 0.000000 2.158329 2.331316 2.374471 2.772784 1.334295 1.396490 2.456195 0.000000 1.363221 4.508098 4.054611 3.690734 2.251771 1.366862 2.588970 2.181773 0.000000 4.483068 5.574667 3.703138 2.406175 4.806631 2.534247 1.476115 3.811049 3.182147 0.000000 3.565579 1.227559 1.407083 2.480572 2.469716 2.471519 2.871206 1.438271 3.560223 4.347250 0.000000 2.404119 5.973323 5.320503 4.684325 3.614128 2.617233 3.417964 3.643671 1.468346 3.376140 4.991140 0.000000 5.136861 6.380234 4.536186 3.276571 5.552877 3.385594 2.486717 4.634915 3.851830 1.394800 5.182907 3.805967 0.000000 5.118236 6.394382 4.532916 3.265053 5.552533 3.385542 2.486610 4.641161 3.821268 1.394924 5.191622 3.740985 2.415987 0.000000 5.885019 2.871387 1.453332 2.388499 4.936639 4.167847 3.610975 3.741285 5.507684 4.785418 2.489564 6.756388 5.529397 5.522042 0.000000 6.227090 7.755661 5.854521 4.533584 6.803937 4.641380 3.767407 5.954675 4.901451 2.415968 6.548419 4.491111 1.394932 2.789735 6.770628 0.000000 6.211849 7.767307 5.851957 4.525231 6.803735 4.641408 3.767355 5.959587 4.877588 2.416073 6.555325 4.436342 2.789802 1.394924 6.764556 2.415984 0.000000 6.699030 8.364289 6.411611 5.042179 7.349956 5.155831 4.265871 6.517292 5.338704 2.789755 7.136949 4.771659 2.416019 2.416009 7.309758 1.394828 1.394886 0.000000 2.477571 6.505241 6.172852 5.672869 3.855324 3.459769 4.441122 4.232775 2.127981 4.470629 5.652506 1.094911 4.832074 4.777602 7.624189 5.436133 5.387948 5.691497 0.000000 3.140711 6.426521 5.561698 4.781175 4.251124 2.984806 3.502318 4.129520 2.119492 3.183684 5.388868 1.094094 3.201550 3.736484 6.956799 3.766975 4.231181 4.244676 1.766823 0.000000 3.127838 6.405280 5.541864 4.772919 4.237133 2.996518 3.517630 4.122013 2.118882 3.229237 5.371689 1.094059 3.862244 3.170473 6.928836 4.362432 3.763931 4.319352 1.767069 1.776166 0.000000 5.092707 6.116842 4.423271 3.350542 5.397806 3.438106 2.708312 4.508699 3.953081 2.161249 4.991533 4.088365 1.086962 3.405115 5.383692 2.148366 3.876719 3.396891 5.039073 3.391075 4.411574 0.000000 5.059021 6.143041 4.417184 3.330309 5.397056 3.437875 2.707993 4.520023 3.899675 2.161249 5.007553 3.979810 3.404986 1.086868 5.370127 3.876560 2.148311 3.396833 4.945439 4.256702 3.283607 4.310034 0.000000 6.429475 3.604959 2.080890 2.648160 5.554559 4.607601 3.882798 4.333949 5.956115 4.890280 3.187243 7.129121 5.381078 5.759738 1.093842 6.577004 6.890170 7.246700 8.037163 7.166146 7.358230 5.103944 5.794417 0.000000 6.410764 3.622427 2.081282 2.641967 5.547497 4.603027 3.881726 4.334079 5.934932 4.889534 3.196491 7.096655 5.767880 5.370979 1.093915 6.897074 6.568677 7.246228 8.004994 7.348996 7.102892 5.809419 5.085432 1.788060 0.000000 6.146618 2.457930 2.113188 3.331096 5.015780 4.736469 4.448337 4.001278 6.002323 5.733602 2.583537 7.351615 6.486249 6.480086 1.092850 7.770883 7.765682 8.336809 8.127979 7.627058 7.592742 6.270189 6.258732 1.781799 1.781849 0.000000 6.919665 8.476979 6.620469 5.349337 7.518082 5.447550 4.639137 6.714572 5.648038 3.400223 7.300203 5.175086 2.154195 3.875875 7.485213 1.086140 3.400258 2.154120 6.031310 4.299605 5.170503 2.471400 4.962696 7.168968 7.685738 8.471112 0.000000 6.895299 8.495957 6.616450 5.336744 7.517798 5.447617 4.639067 6.722352 5.611207 3.400337 7.311245 5.090398 3.875881 2.154228 7.475449 3.400162 1.086079 2.154076 5.953945 5.009035 4.252494 4.962794 2.471503 7.674335 7.155789 8.462639 4.297128 0.000000 7.663681 9.450346 7.482254 6.105509 8.382554 6.216125 5.351957 7.587211 6.313806 3.875841 8.223024 5.603888 3.400240 3.400238 8.338445 2.154065 2.154115 1.086086 6.436688 5.029297 5.105757 4.292079 4.292055 8.237691 8.237295 9.379375 2.480931 2.480885 0.000000 0.7177893 0.3220198 0.2418803 -10.01572 -9.99614 -9.96913 -9.95535 -9.94009 -9.93285 -9.93008 -9.92171 -9.92154 -9.92152 -9.92054 -9.92040 -9.91992 -1.10272 -0.99285 -0.95011 -0.83678 -0.82612 -0.79822 -0.77820 -0.71249 -0.69937 -0.69145 -0.67819 -0.63305 -0.60665 -0.57438 -0.56880 -0.55161 -0.51941 -0.49253 -0.48716 -0.46509 -0.44834 -0.43910 -0.43061 -0.42734 -0.41390 -0.39547 -0.39512 -0.39384 -0.38157 -0.37092 -0.36796 -0.36297 -0.35831 -0.34656 -0.34453 -0.32616 -0.31974 -0.29532 -0.26416 -0.25914 -0.25650 -0.24814 -0.24623 -0.21245 -0.21047 -0.09831 -0.07134 -0.05586 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85896 0.97932 0.89483 0.97592 1.19967 1.20499 0.14688 0.33857 0.43322 1.13247 0.85920 0.97337 0.84941 1.05239 1.32322 1.02191 0.20043 0.44393 0.36100 1.15926 0.83097 0.83367 0.70509 0.90088 0.99340 1.15772 0.05821 0.14099 0.42272 1.15986 0.83010 0.89712 0.78136 0.85648 1.15471 0.87255 -0.04391 0.18062 0.26860 1.16026 0.82962 0.93993 0.82406 0.97689 0.85770 0.92174 0.15478 0.05306 0.25998 1.17414 0.81378 0.75093 0.38304 0.92402 0.93246 0.85391 -0.05428 -0.00611 0.25678 1.17421 0.81377 0.75690 0.42314 0.93803 0.87777 0.81854 -0.13982 0.14444 0.24332 1.17420 0.81370 0.76982 0.34802 0.92505 0.91185 0.83009 0.06041 0.01577 0.23265 1.17438 0.81369 0.77922 0.31988 0.82425 0.91484 0.81310 -0.07686 0.02452 0.16722 1.17428 0.81385 0.75605 0.39723 0.90400 0.79736 0.93544 -0.15833 0.20530 -0.21373 1.17435 0.81389 0.78850 0.16480 0.88078 0.89438 0.78651 0.04282 0.11411 0.15471 1.17408 0.81430 0.72409 0.71892 0.89989 0.93194 0.94917 0.16742 0.19768 0.21772 1.17436 0.81397 0.75382 0.53785 0.93157 0.76177 0.93899 0.06996 0.24170 0.17814 1.17436 0.81397 0.75375 0.53829 0.93148 0.76224 0.93880 0.06991 0.24222 0.17937 1.17419 0.81432 0.73834 0.68364 0.97249 0.77267 0.97026 0.19372 0.07797 0.20963 1.17438 0.81411 0.75600 0.51231 0.92786 0.75406 0.94333 0.01822 0.23770 0.09428 1.17438 0.81410 0.75596 0.51250 0.92798 0.75420 0.94316 0.01877 0.23774 0.09367 1.17439 0.81412 0.75646 0.52344 0.94970 0.75354 0.92010 0.14607 0.23696 -0.03491 0.50739 0.22940 0.50768 0.23047 0.50796 0.23066 0.51880 0.22648 0.51896 0.22610 0.51291 0.23970 0.51281 0.24010 0.50628 0.22622 0.51975 0.24145 0.51982 0.24132 0.51974 0.24073 -6.8113 -0.4202 0.1198 6.8253 -118.3393 -101.2032 -95.6496 -13.0031 0.4143 0.2347 -13.2753 3.8608 9.4145 -13.0031 0.4143 0.2347 -158.2773 -8.2927 -0.5169 13.7231 -24.6184 1.2227 -10.2364 -1.1974 0.5214 -0.7788 -4060.0305 -1579.6558 -328.3516 13.7125 6.7090 -106.2041 -0.1267 -0.1438 0.4417 -970.6811 -644.0685 -337.0922 -0.0288 1.4375 18.7808 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 0 230.1579999999999 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372525 0.000000 4.539623 2.356661 0.000000 4.607895 3.662731 1.392866 0.000000 1.467555 2.986976 3.683372 4.173525 0.000000 2.265723 3.744353 2.767914 2.423970 2.350351 0.000000 3.712054 4.192657 2.367254 1.341349 3.686375 1.454648 0.000000 2.205658 2.447870 2.396290 2.826770 1.355490 1.449123 2.497524 0.000000 1.399149 4.703937 4.131975 3.791855 2.358087 1.401692 2.652163 2.259086 0.000000 4.639741 5.670943 3.695840 2.392618 4.954262 2.604571 1.488516 3.897031 3.327705 0.000000 3.647142 1.262482 1.427946 2.530823 2.498856 2.560929 2.933842 1.475737 3.673914 4.416425 0.000000 2.441279 6.193904 5.441646 4.843239 3.732178 2.693222 3.545926 3.748779 1.493647 3.625701 5.137834 0.000000 4.770578 6.546394 4.799326 3.599376 5.374243 3.161446 2.532701 4.539051 3.422430 1.420953 5.307930 3.286753 0.000000 5.858928 6.457596 4.258093 2.890465 6.101693 3.795084 2.519396 4.972454 4.561854 1.420493 5.247424 4.755860 2.447296 0.000000 5.964533 2.826519 1.476728 2.397445 4.976079 4.239958 3.653302 3.779815 5.607479 4.776249 2.503558 6.900971 5.951269 5.027490 0.000000 6.041297 7.921459 6.057016 4.765201 6.750772 4.543726 3.826803 5.940897 4.678492 2.459442 6.678409 4.216343 1.411685 2.824856 7.091890 0.000000 6.929745 7.847079 5.637279 4.254710 7.340475 5.002874 3.816374 6.276129 5.563238 2.457430 6.629123 5.436122 2.823325 1.410220 6.336957 2.445437 0.000000 7.012131 8.497995 6.414460 5.034661 7.624789 5.311370 4.332289 6.689933 5.615903 2.844353 7.250838 5.211475 2.449594 2.450373 7.264170 1.414072 1.415342 0.000000 2.563287 6.651779 6.152922 5.680205 3.967464 3.454725 4.439517 4.273457 2.136164 4.600130 5.699886 1.103272 4.340052 5.622262 7.609463 5.171892 6.282537 6.087937 0.000000 2.936034 6.727987 6.011576 5.385403 4.235664 3.286386 4.078267 4.308346 2.160495 4.018085 5.695455 1.106160 3.305917 5.237506 7.466092 4.109059 5.774615 5.301028 1.781362 0.000000 3.342453 6.611619 5.491226 4.662623 4.473799 2.933665 3.349150 4.213647 2.146849 3.047583 5.459477 1.100322 2.728282 3.977304 6.886780 3.468128 4.512949 4.299762 1.796714 1.784236 0.000000 4.181604 6.316402 4.888405 3.900462 4.863333 2.925428 2.751964 4.207882 2.955501 2.183533 5.135332 2.841469 1.095728 3.441877 6.144733 2.173217 3.918301 3.439036 3.934030 2.593923 2.640123 0.000000 6.138843 6.136613 3.886888 2.644786 6.177549 4.024037 2.711883 4.980140 4.961761 2.170850 5.006987 5.362740 3.434208 1.094421 4.441700 3.919163 2.182650 3.446347 6.146172 5.980583 4.645683 4.340056 0.000000 6.550281 3.554005 2.120015 2.667220 5.627607 4.703065 3.941560 4.393399 6.093876 4.873741 3.210923 7.328157 5.941662 5.092528 1.102388 6.993306 6.288876 7.151298 8.140881 7.769107 7.280072 6.142847 4.600221 0.000000 6.488203 3.605413 2.118480 2.674700 5.594050 4.688184 3.947584 4.390226 6.034885 4.906440 3.236419 7.233656 6.213818 4.866445 1.102287 7.250760 6.135932 7.224147 7.899007 7.900173 7.084702 6.572809 4.082415 1.795816 0.000000 6.157580 2.311201 2.096006 3.317993 4.974265 4.756963 4.454006 3.971580 6.044844 5.707151 2.518789 7.435030 6.831271 6.058665 1.099165 8.039798 7.394649 8.292324 8.060269 8.003654 7.549486 6.909506 5.477680 1.804665 1.806468 0.000000 6.455101 8.667544 6.935827 5.701902 7.287033 5.230362 4.704581 6.607870 5.160817 3.449092 7.446668 4.501788 2.174230 3.920277 8.011497 1.095557 3.439908 2.179917 5.409880 4.140301 3.864378 2.496932 5.014500 7.871786 8.245377 8.924429 0.000000 7.880421 8.549383 6.279554 4.936450 8.237152 5.927751 4.690796 7.137698 6.534203 3.447281 7.370458 6.412335 3.918823 2.172910 6.800648 3.439236 1.095502 2.180195 7.195087 6.807390 5.447519 5.013730 2.512990 6.741785 6.444272 7.876371 4.347098 0.000000 8.007658 9.589746 7.486812 6.101285 8.682487 6.385591 5.427731 7.775420 6.612709 3.939832 8.344442 6.071274 3.442511 3.443085 8.284368 2.181062 2.182651 1.095481 6.890958 6.083775 5.131698 4.343235 4.353302 8.125295 8.206040 9.328837 2.513623 2.514241 0.000000 0.6684290 0.3212585 0.2257579 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7701 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.255499165389 -814.630034457199 0.625464708191 -815.234460763706 -0.604426306508 -815.449256153667 -0.214795389960 -815.525236349336 -0.075980195670 -815.555254822931 -0.030018473594 -815.560136669702 -0.004881846772 -815.560521294467 -0.000384624765 -815.560685827485 -0.000164533018 -815.560703603934 -0.000017776449 -815.560704208061 -0.000000604127 -815.560698370374 0.000005837687 -815.560705260256 -0.000006889882 -815.560705326659 -0.000000066403 -815.560705411953 -0.000000085294 -815.560705429782 -0.000000017829 -815.560705430820 -0.000000001038 -815.560705430884 -0.000000000065 -815.560705430915 -0.000000000031 -815.560705430906 0.000000000009 -815.560705431 20 8.130892347748e+02 -4.419261894950e+03 1.531624986785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67976236e+00 -1.65333729e-01 4.71501644e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002539390 0.023600688 0.000533034 0.054429521 -0.018312833 -0.000439684 -0.006841325 0.011065012 0.000189458 0.002406790 -0.039953888 -0.000550826 0.049769711 0.000067290 -0.000097509 -0.022023091 -0.005521093 0.001608051 0.001600402 0.019664945 0.000753419 0.004579682 -0.005487990 -0.001090347 -0.032323801 0.018353744 -0.001419097 0.009937299 -0.005815586 0.000423527 -0.015155903 0.005477148 -0.000311461 -0.007816158 0.007377096 -0.000178921 0.001096207 0.001044007 -0.012346175 0.000826213 0.001225053 0.012132473 -0.000662722 -0.007991286 0.000234639 -0.005671134 0.000610564 -0.009830205 -0.005663306 0.000809508 0.009768737 -0.013223955 0.000625512 -0.000008156 0.003097341 0.004210405 0.000000338 -0.006199674 -0.002068460 -0.003283134 -0.006054173 -0.001862218 0.003826057 0.004413541 -0.001020665 -0.004290779 0.004433706 -0.000973233 0.004392614 -0.001868092 -0.005402724 -0.003460024 -0.001957671 -0.005064309 0.003589757 0.004205821 0.005451687 -0.000169672 -0.003070274 -0.000196513 -0.005614094 -0.003112768 -0.000051613 0.005651287 -0.006612799 0.000139752 -0.000013304 0.054429521 0.011860704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.583393082874 -815.583421991387 -0.000028908514 -815.583420450546 0.000001540841 -815.583422260816 -0.000001810271 -815.583422261896 -0.000000001080 -815.583422287899 -0.000000026002 -815.583422289004 -0.000000001105 -815.583422289034 -0.000000000030 -815.583422289039 -0.000000000005 -815.583422289031 0.000000000008 -815.583422289 10 8.117766599418e+02 -4.371900987724e+03 1.508800259907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.870700 -18.753657 -14.090021 -14.074743 -14.056848 -10.025915 -10.008360 -9.977731 -9.970326 -9.956633 -9.939252 -9.933033 -9.932316 -9.926720 -9.924886 -9.924243 -9.922869 -9.921704 -1.062312 -0.981467 -0.938946 -0.829283 -0.817702 -0.786543 -0.765469 -0.704938 -0.692759 -0.691150 -0.673912 -0.627912 -0.596366 -0.570096 -0.563222 -0.540826 -0.510851 -0.488262 -0.482879 -0.451290 -0.444068 -0.432287 -0.427046 -0.416941 -0.411598 -0.393124 -0.392482 -0.390005 -0.386736 -0.371743 -0.362320 -0.360113 -0.355993 -0.351236 -0.332367 -0.325900 -0.317783 -0.292465 -0.277757 -0.268873 -0.262724 -0.248946 -0.243922 -0.217219 -0.206610 -0.112055 -0.084570 -0.057003 -0.053532 -0.017434 -0.006517 0.063821 0.066867 0.073525 0.078370 0.087377 0.092625 0.101279 0.109357 0.114633 0.119696 0.126907 0.127866 0.144465 0.149284 0.158731 0.166530 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13266 0.85891 0.98203 0.91761 0.96172 1.16910 1.20427 0.17381 0.36057 0.43821 1.13255 0.85913 0.97716 0.86424 1.03259 1.29064 1.04414 0.22183 0.43630 0.37683 1.15933 0.83094 0.83659 0.71990 0.90142 0.99559 1.12820 0.07944 0.16901 0.40540 1.15996 0.82999 0.90178 0.80988 0.84993 1.10582 0.89329 0.00120 0.18894 0.27541 1.16047 0.82942 0.95318 0.86548 0.94236 0.82480 0.91786 0.16614 0.05951 0.26800 1.17423 0.81382 0.74493 0.46580 0.89726 0.91060 0.84806 -0.05474 -0.06640 0.25575 1.17430 0.81379 0.75572 0.47022 0.92355 0.85849 0.81150 -0.11090 0.06508 0.23497 1.17432 0.81377 0.76659 0.42224 0.90142 0.89457 0.81391 0.03167 -0.00327 0.23607 1.17450 0.81377 0.77758 0.37756 0.79656 0.90816 0.79365 -0.06859 -0.00179 0.17874 1.17435 0.81387 0.75381 0.43972 0.89034 0.84232 0.87317 -0.12118 0.07021 -0.08945 1.17446 0.81395 0.78561 0.22279 0.85793 0.87242 0.78040 0.03393 0.11146 0.15701 1.17414 0.81430 0.72376 0.72995 0.89691 0.91555 0.94241 0.17135 0.19271 0.21572 1.17438 0.81400 0.75145 0.55953 0.92382 0.82214 0.86834 0.06867 0.21046 0.18925 1.17440 0.81400 0.75420 0.56080 0.92829 0.81112 0.86790 0.06680 0.19287 0.20860 1.17424 0.81433 0.73752 0.69273 0.97114 0.76860 0.95373 0.19496 0.08154 0.20390 1.17441 0.81414 0.75466 0.52627 0.91876 0.81657 0.87076 0.02682 0.19407 0.14283 1.17442 0.81413 0.75508 0.53360 0.92008 0.81738 0.86711 0.01503 0.19503 0.13787 1.17443 0.81415 0.75622 0.53971 0.94208 0.80631 0.85051 0.14497 0.14929 0.06113 0.50355 0.23445 0.50364 0.24470 0.50401 0.22528 0.51697 0.24184 0.51302 0.22822 0.50908 0.24278 0.50953 0.24729 0.50329 0.22622 0.51561 0.25076 0.51537 0.25228 0.51532 0.25034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.198898 -0.235396 -0.225813 -0.016209 0.012772 0.010681 0.003299 -0.051300 0.249860 0.352847 0.190040 -0.776810 -0.382029 -0.378977 -0.592701 -0.239289 -0.229734 -0.238798 0.261994 0.251661 0.270713 0.241189 0.258760 0.248143 0.243180 0.270489 0.233632 0.232359 0.234336 0.00000 -2.64994341e+00 -6.88813432e-02 3.20400426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7355 -0.1751 0.8144 6.7868 -119.1914 -96.7968 -100.3018 -10.4561 4.5793 -4.5672 -13.7614 8.6332 5.1282 -10.4561 4.5793 -4.5672 -164.2265 -3.9258 14.2679 -1.8340 -21.6570 20.3184 -1.8774 -1.0451 15.5665 15.8381 -4187.5844 -1727.9967 -330.2424 26.6539 110.5907 -133.7561 191.4091 61.0750 175.6011 -1001.0907 -705.7037 -343.0180 12.8813 35.2494 -2.1919 0 -815.5834223 4.635E-9 6.509E-5 -10.2312276,6.418561,3.8126666,-7.7738605,3.4045894,-3.395606 C01 [X(C13H11N3O2)] -2.6499434 -0.0688813 0.3204004 @ 0.000144595 0.000072047 0.000008379 -0.000065626 0.000004812 0.000021470 -0.000108417 -0.000018798 0.000045176 0.000129625 0.000070091 -0.000058001 -0.000091767 -0.000025843 -0.000014196 0.000257208 0.000062842 0.000138838 -0.000164749 -0.000079134 0.000027953 0.000010861 0.000033493 -0.000016062 -0.000213671 -0.000166621 -0.000127571 0.000075115 0.000088365 -0.000109855 0.000041783 -0.000010416 -0.000024954 0.000034465 0.000038986 0.000123451 0.000065570 -0.000024555 0.000032793 -0.000054627 -0.000034877 0.000028397 0.000027053 -0.000013173 -0.000005655 -0.000048366 -0.000011758 0.000013540 0.000043863 -0.000018903 0.000040068 -0.000019947 0.000019425 -0.000044191 -0.000012495 -0.000030298 -0.000029101 -0.000037200 0.000021630 -0.000020325 -0.000011570 -0.000022026 -0.000020696 -0.000003018 0.000037171 0.000011198 0.000002453 0.000008712 -0.000002030 0.000002764 0.000003289 -0.000002003 0.000001069 0.000000842 -0.000004961 -0.000007674 0.000000544 0.000001123 0.000007585 0.000001706 -0.000000990 -0.000007638 -0.000004196 -0.000012654 0.000002756 -0.000003357 0.000000860 230.1579999999999 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000033027 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1456.inp" -scrdir="/scratch/" chk=000033027-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 000033027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000070 0.033468 0.007624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.344025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.7406674129 202 476 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372525 0.000000 4.539622 2.356661 0.000000 4.607895 3.662731 1.392866 0.000000 1.467554 2.986977 3.683372 4.173525 0.000000 2.265723 3.744353 2.767914 2.423970 2.350350 0.000000 3.712054 4.192658 2.367255 1.341349 3.686375 1.454649 0.000000 2.205658 2.447871 2.396289 2.826770 1.355490 1.449123 2.497524 0.000000 1.399149 4.703937 4.131974 3.791854 2.358087 1.401691 2.652163 2.259086 0.000000 4.639741 5.670944 3.695840 2.392619 4.954262 2.604571 1.488516 3.897031 3.327705 0.000000 3.647141 1.262483 1.427945 2.530822 2.498857 2.560928 2.933842 1.475737 3.673913 4.416425 0.000000 2.441279 6.193905 5.441646 4.843240 3.732178 2.693222 3.545927 3.748779 1.493647 3.625702 5.137834 0.000000 4.770577 6.546395 4.799326 3.599376 5.374243 3.161446 2.532701 4.539051 3.422430 1.420953 5.307929 3.286753 0.000000 5.858928 6.457596 4.258094 2.890466 6.101692 3.795084 2.519396 4.972453 4.561854 1.420492 5.247424 4.755860 2.447296 0.000000 5.964533 2.826519 1.476728 2.397444 4.976079 4.239957 3.653301 3.779815 5.607479 4.776249 2.503558 6.900971 5.951268 5.027489 0.000000 6.041297 7.921460 6.057016 4.765201 6.750772 4.543726 3.826803 5.940897 4.678492 2.459442 6.678408 4.216343 1.411685 2.824856 7.091890 0.000000 6.929745 7.847079 5.637280 4.254710 7.340475 5.002875 3.816373 6.276129 5.563238 2.457430 6.629123 5.436122 2.823325 1.410220 6.336957 2.445438 0.000000 7.012131 8.497996 6.414460 5.034662 7.624789 5.311370 4.332289 6.689933 5.615904 2.844353 7.250838 5.211476 2.449594 2.450372 7.264169 1.414072 1.415342 0.000000 2.563287 6.651780 6.152922 5.680205 3.967463 3.454725 4.439518 4.273457 2.136164 4.600130 5.699885 1.103272 4.340052 5.622261 7.609463 5.171891 6.282537 6.087938 0.000000 2.936034 6.727988 6.011576 5.385403 4.235664 3.286386 4.078267 4.308346 2.160495 4.018085 5.695455 1.106159 3.305917 5.237505 7.466092 4.109059 5.774615 5.301028 1.781363 0.000000 3.342453 6.611619 5.491225 4.662623 4.473799 2.933665 3.349150 4.213647 2.146849 3.047582 5.459476 1.100322 2.728282 3.977304 6.886779 3.468127 4.512949 4.299763 1.796715 1.784236 0.000000 4.181603 6.316402 4.888405 3.900462 4.863333 2.925428 2.751963 4.207881 2.955501 2.183533 5.135331 2.841469 1.095729 3.441877 6.144733 2.173217 3.918302 3.439036 3.934030 2.593922 2.640123 0.000000 6.138843 6.136614 3.886888 2.644786 6.177549 4.024037 2.711883 4.980140 4.961760 2.170850 5.006987 5.362740 3.434207 1.094422 4.441700 3.919163 2.182649 3.446347 6.146172 5.980582 4.645683 4.340056 0.000000 6.550281 3.554005 2.120016 2.667220 5.627607 4.703065 3.941560 4.393398 6.093876 4.873742 3.210923 7.328157 5.941663 5.092528 1.102388 6.993307 6.288876 7.151298 8.140882 7.769107 7.280072 6.142847 4.600222 0.000000 6.488203 3.605413 2.118481 2.674700 5.594050 4.688184 3.947584 4.390226 6.034885 4.906441 3.236419 7.233657 6.213818 4.866445 1.102287 7.250760 6.135932 7.224147 7.899008 7.900173 7.084702 6.572810 4.082416 1.795816 0.000000 6.157580 2.311201 2.096006 3.317993 4.974265 4.756963 4.454006 3.971580 6.044844 5.707151 2.518789 7.435030 6.831271 6.058665 1.099166 8.039798 7.394649 8.292324 8.060269 8.003654 7.549486 6.909506 5.477681 1.804664 1.806468 0.000000 6.455101 8.667545 6.935827 5.701902 7.287032 5.230362 4.704581 6.607869 5.160817 3.449092 7.446668 4.501788 2.174230 3.920276 8.011496 1.095556 3.439908 2.179916 5.409881 4.140301 3.864378 2.496932 5.014499 7.871786 8.245377 8.924428 0.000000 7.880421 8.549384 6.279555 4.936450 8.237151 5.927752 4.690796 7.137698 6.534203 3.447281 7.370458 6.412336 3.918823 2.172910 6.800648 3.439236 1.095502 2.180196 7.195087 6.807390 5.447519 5.013731 2.512989 6.741786 6.444273 7.876371 4.347098 0.000000 8.007658 9.589746 7.486812 6.101286 8.682487 6.385592 5.427731 7.775420 6.612710 3.939831 8.344441 6.071274 3.442511 3.443085 8.284368 2.181063 2.182652 1.095481 6.890959 6.083775 5.131698 4.343236 4.353302 8.125296 8.206041 9.328837 2.513623 2.514240 0.000000 C13H11N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:12,15,18,16,17,13,14,9,10,6,7,8,11,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:29OO1NN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s7;s2s3s8;s9;s10;s10;s3;s13;s14;s16s17;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6684291 0.3212585 0.2257579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7701 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.290082182530 -814.610430414102 0.679651768427 -815.226081954577 -0.615651540475 -815.452983935731 -0.226901981154 -815.535547587677 -0.082563651946 -815.576049032182 -0.040501444505 -815.582352597341 -0.006303565159 -815.583182774078 -0.000830176737 -815.583441654118 -0.000258880041 -815.583464702608 -0.000023048489 -815.583429872522 0.000034830085 -815.583416267205 0.000013605317 -815.583430864405 -0.000014597200 -815.583431388251 -0.000000523846 -815.583431471544 -0.000000083292 -815.583431490411 -0.000000018867 -815.583431492212 -0.000000001802 -815.583431492284 -0.000000000072 -815.583431492275 0.000000000010 -815.583431492288 -0.000000000013 -815.583431492 20 8.117766465494e+02 -4.371901000254e+03 1.508800254800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 7.91D+02 2.06D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 3.98D+02 4.79D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.67D+00 1.30D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 8.84D-04 2.86D-03. 73 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 2.63D-07 5.32D-05. 15 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 3.15D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 4.91D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.096 11.536 181.939 -1.945 12.627 90.982 533.529 42.859 396.053 -8.586 39.386 162.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1935S Wed May 3 00:03:46 2017 -18.87070 -18.75366 -14.09002 -14.07474 -14.05684 -10.02592 -10.00836 -9.97772 -9.97033 -9.95663 -9.93926 -9.93303 -9.93232 -9.92672 -9.92489 -9.92424 -9.92287 -9.92171 -1.06231 -0.98147 -0.93895 -0.82928 -0.81770 -0.78654 -0.76547 -0.70494 -0.69276 -0.69115 -0.67391 -0.62791 -0.59637 -0.57010 -0.56322 -0.54083 -0.51085 -0.48826 -0.48288 -0.45129 -0.44407 -0.43229 -0.42705 -0.41694 -0.41160 -0.39312 -0.39248 -0.39001 -0.38674 -0.37174 -0.36232 -0.36011 -0.35599 -0.35124 -0.33237 -0.32590 -0.31778 -0.29246 -0.27776 -0.26887 -0.26272 -0.24894 -0.24392 -0.21722 -0.20661 -0.11205 -0.08457 -0.05700 -0.05353 -0.01743 -0.00652 0.06382 0.06686 0.07353 0.07837 0.08737 0.09263 0.10127 0.10935 0.11464 0.11969 0.12690 0.12786 0.14446 0.14928 0.15872 0.16653 0.16980 0.17303 0.18295 0.18935 0.19934 0.19989 0.21488 0.21795 0.22508 0.24205 0.24769 0.25165 0.25749 0.26578 0.27139 0.27779 0.28254 0.29709 0.29912 0.30779 0.31078 0.32543 0.32813 0.33521 0.34447 0.34931 0.35733 0.35940 0.36984 0.37579 0.38381 0.38836 0.39045 0.41135 0.41303 0.41735 0.42474 0.43416 0.45588 0.46227 0.47328 0.47589 0.48344 0.49511 0.50646 0.50780 0.52793 0.54949 0.55319 0.56958 0.58792 0.59440 0.60570 0.61398 0.62477 0.65253 0.65563 0.67336 0.67729 0.69542 0.71229 0.72260 0.75043 0.79737 0.81703 0.82099 0.84208 0.84625 0.85989 0.88666 0.89608 0.90907 0.91308 0.93624 0.96415 0.98361 1.02342 1.02691 1.03737 1.05945 1.06295 1.07853 1.09494 1.11272 1.13289 1.13804 1.14742 1.16025 1.18262 1.19602 1.23663 1.27743 1.32245 1.36129 1.42396 1.48015 1.48954 1.65861 1.70407 22.25566 22.42158 22.50083 22.53732 22.54707 22.55169 22.58682 22.61718 22.62519 22.66185 22.67900 22.72764 22.76095 31.42374 31.47595 31.52661 41.44895 41.55201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.198891 -0.235313 -0.225732 -0.016238 0.012790 0.010809 0.003390 -0.051400 0.249848 0.352827 0.189816 -0.776848 -0.382086 -0.378864 -0.592771 -0.239313 -0.229740 -0.238787 0.261993 0.251662 0.270707 0.241183 0.258753 0.248182 0.243188 0.270523 0.233618 0.232362 0.234329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.198891 -0.235313 -0.225732 -0.016238 0.012790 0.010809 0.003390 -0.051400 0.249848 0.352827 0.189816 0.007515 -0.140903 -0.120111 0.169123 -0.005695 0.002622 -0.004458 0.00000 2.65733727e+00 -1.56252353e-01 -2.10394991e-01 2.51096134e+02 1.15358243e+01 1.81939173e+02 -1.94503558e+00 1.26272724e+01 9.09823278e+01 -8.6974 -2.0919 -0.0010 -0.0006 0.0004 3.8642 47.7029 57.3183 77.6495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6780 57.3144 77.6364 82.5225 105.0938 110.6599 131.8727 211.7868 220.6637 248.3726 259.5485 287.2650 307.8417 346.7459 358.1337 404.9242 408.0097 446.2810 494.5261 496.3506 579.7726 603.4420 617.5134 620.9819 659.2034 669.5518 689.9140 705.2916 730.3094 767.8035 781.2760 805.0998 856.8779 876.1863 928.2492 931.1938 973.6071 980.5679 989.6796 999.1518 1000.4062 1031.8113 1040.7260 1054.3943 1083.1579 1126.1252 1153.2056 1174.4651 1189.2105 1194.5286 1236.6315 1260.4133 1315.9800 1340.1773 1377.8313 1404.2887 1407.1777 1415.3519 1426.8111 1437.1191 1454.7649 1461.3739 1472.5289 1478.8984 1482.7883 1494.7095 1582.1137 1592.2714 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