Gaussian 09 GINC-KIMIK2068 CBGUSER 000223776 EM64L-G09RevD.01 3-Dec-2017 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 256.13079999999985 0 1 AuxInfo=1/0/N:19,18,11,13,10,15,14,12,17,16,7,6,9,8,1,5,4,3,2/CRV:6.3,7.3,9.3,10.3,11.2,12.2,16.1,17.1/rA:37OOOO1O1N2N2NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s10;s1s10;s11;s6s12;s7s13;s2s4s8;s3s5s9;s2;s3;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;s8;s9;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23644.inp" -scrdir="/scratch/" chk=000223776.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223776 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 15 18 18 18 19 19 19 12 29 16 18 17 19 16 17 8 14 9 15 16 30 17 31 11 12 20 21 13 22 23 14 24 15 25 26 27 28 32 33 34 35 36 37 1.441 0.9762 1.3858 1.4569 1.3991 1.4513 1.2092 1.2053 1.3739 1.2967 1.3825 1.3011 1.4099 1.0265 1.4127 1.0462 1.532 1.5336 1.1135 1.1092 1.5372 1.1095 1.11 1.5276 1.115 1.5065 1.1138 1.1116 1.0973 1.0968 1.0959 1.0948 1.0956 1.0944 1.0962 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 12 16 17 8 9 6 6 16 7 7 17 11 11 11 12 12 20 10 10 10 13 13 22 1 1 1 10 10 14 11 11 11 15 15 25 6 6 12 7 7 13 2 2 4 3 3 5 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 18 19 14 15 16 30 30 17 31 31 12 20 21 20 21 21 13 22 23 22 23 23 10 14 24 14 24 24 15 25 26 25 26 26 12 27 27 13 28 28 4 8 8 5 9 9 32 33 34 33 34 34 35 36 37 36 37 37 111.0313 114.8137 115.0848 120.0997 119.3611 115.9161 123.9298 120.153 114.4095 120.8301 117.7776 113.8718 109.182 109.5557 108.0146 110.2269 105.6478 115.7413 108.0433 109.2222 109.2959 108.4573 105.6104 105.0107 106.5261 109.2971 112.414 113.0911 110.1303 113.669 109.6776 109.6381 110.3414 108.4064 104.7155 117.128 128.6233 114.2428 116.1499 127.556 116.2913 124.2265 106.2246 129.5427 122.5811 106.0409 131.2697 101.9236 109.4855 109.7131 112.1627 112.1705 110.9932 108.7322 110.4233 102.6072 110.7777 111.9713 112.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 18 18 16 16 16 19 19 17 17 17 14 14 8 8 15 15 9 9 6 6 30 30 7 7 31 31 12 12 12 20 20 20 21 21 21 11 11 11 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 1 1 10 10 24 24 11 11 25 25 26 26 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 16 16 18 18 18 17 17 19 19 19 8 8 14 14 9 9 15 15 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 14 24 4 8 32 33 34 5 9 35 36 37 16 30 12 27 17 31 13 28 2 4 2 4 3 5 3 5 13 22 23 13 22 23 13 22 23 1 14 24 1 14 24 1 14 24 15 25 26 15 25 26 15 25 26 6 27 6 27 6 27 7 28 7 28 7 28 154.5601 -86.0113 32.9518 -1.9227 178.9097 -177.4392 63.6336 -58.4032 8.4699 -168.1386 75.0508 -46.6835 -166.2198 -176.3825 3.9957 179.5594 0.4986 175.0703 24.974 177.6398 -3.0041 -179.6955 1.1969 -0.0584 -179.1659 -159.3333 24.4695 -8.2706 175.5322 -53.7309 -176.6115 68.976 -174.5298 62.5897 -51.8229 70.2161 -52.6644 -167.077 -98.5428 146.0425 20.5527 22.9067 -92.508 142.0022 137.8735 22.4588 -103.031 -30.8243 93.2196 -152.3214 91.3931 -144.563 -30.104 -153.9345 -29.8906 84.5684 -175.9315 3.2638 -61.4363 117.7589 65.6511 -115.1537 129.6866 -49.7441 6.0029 -173.4278 -108.1324 72.4369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10028 LenP2D= 31672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.61D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00131 0.00309 0.00489 0.00655 0.00925 0.01061 0.01149 0.01319 0.01532 0.01568 0.01592 0.01663 0.01724 0.01836 0.01888 0.02294 0.03197 0.03414 0.03690 0.04408 0.04757 0.04936 0.05058 0.05410 0.05512 0.06119 0.06618 0.06750 0.08174 0.08710 0.08724 0.08958 0.09677 0.10084 0.10166 0.10550 0.10650 0.12738 0.12981 0.14509 0.15273 0.15842 0.15981 0.15988 0.15995 0.16010 0.16023 0.16069 0.16092 0.16164 0.17029 0.18429 0.20778 0.21761 0.22036 0.22237 0.22886 0.23810 0.24733 0.24819 0.24973 0.25208 0.25387 0.25545 0.27427 0.28102 0.28575 0.29476 0.30651 0.31370 0.32132 0.32279 0.32419 0.32451 0.32593 0.32697 0.32773 0.33906 0.34069 0.34111 0.34146 0.34180 0.34251 0.34295 0.34324 0.36118 0.37445 0.38833 0.40100 0.41105 0.41848 0.43346 0.44252 0.47642 0.48909 0.49293 0.51122 0.52070 0.67167 0.69879 0.80607 0.86329 1.01483 4.98950 RFO step: Lambda=-6.17805696D-08. 1 2 3 0.00143238 0.00000307 0.00000000 0.00000298 0.00000003 0.00000003 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 R35 R36 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 A58 A59 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 2.79458 1.87151 2.63885 2.79827 2.68758 2.78841 2.37113 2.36249 2.61813 2.46785 2.63442 2.47914 2.62757 1.94489 2.62000 1.96308 2.92396 2.92290 2.09078 2.08513 2.96004 2.09349 2.09132 2.88650 2.09953 2.85855 2.08833 2.09606 2.09435 2.09137 2.07654 2.08353 2.08416 2.08554 2.08534 2.07902 1.91547 1.99678 1.98499 2.09602 2.05309 2.05646 2.15627 2.06981 2.06114 2.13164 2.07072 2.01937 1.91529 1.90527 1.85903 1.88605 1.87324 2.00550 1.87278 1.92457 1.90726 1.89130 1.85676 1.87879 1.91797 1.91726 1.96417 1.91802 1.86780 1.98609 1.93725 1.88855 1.87037 1.91984 1.85768 2.06374 2.17204 2.04669 2.06541 2.14671 2.07004 2.18146 1.88972 2.21194 2.15893 1.87652 2.24773 1.82748 1.92388 1.91814 1.93832 1.94518 1.90966 1.93042 1.93365 1.83035 1.89907 1.93333 1.93681 2.65858 -1.47998 0.57053 -0.08145 3.04879 -3.08338 1.11390 -0.99230 0.05517 -3.08134 1.07898 -1.02837 -3.11920 3.04454 -0.05788 -3.09190 0.00788 -3.09981 0.25666 -3.06706 0.02543 3.11258 -0.04062 -0.06620 3.06380 -3.01514 0.13187 -0.08077 3.06624 -0.98097 -3.10553 1.16236 -3.08446 1.07416 -0.94113 1.15027 -0.97430 -2.98958 -1.68532 2.48188 0.40226 0.44837 -1.66762 2.53594 2.45644 0.34045 -1.73917 -0.57282 1.53863 -2.71226 1.53292 -2.63881 -0.60652 -2.73389 -0.62244 1.40985 -2.82967 0.35070 -0.73620 2.44417 1.37246 -1.73035 2.18951 -0.90519 0.04108 -3.05361 -1.97152 1.21698 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00003 -0.00002 -0.00001 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00002 -0.00004 -0.00004 -0.00002 0.00002 0.00007 -0.00003 -0.00004 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00005 0.00006 0.00000 0.00007 -0.00002 -0.00002 -0.00006 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00012 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00008 -0.00003 0.00008 -0.00005 -0.00007 0.00003 -0.00012 0.00004 -0.00004 0.00005 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00006 0.00005 -0.00008 -0.00001 0.00009 -0.00003 0.00002 0.00000 0.00005 -0.00013 0.00008 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00009 -0.00009 0.00007 -0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00006 -0.00006 -0.00007 -0.00003 -0.00019 0.00015 0.00020 -0.00040 -0.00044 -0.00043 -0.00032 -0.00022 -0.00252 -0.00250 -0.00242 0.00019 0.00007 -0.00003 -0.00003 -0.00029 0.00057 0.00011 0.00001 -0.00003 0.00002 0.00008 0.00013 -0.00013 -0.00002 -0.00094 -0.00083 -0.00028 -0.00033 -0.00036 -0.00025 -0.00030 -0.00033 -0.00020 -0.00025 -0.00028 0.00001 -0.00001 0.00012 -0.00003 -0.00005 0.00008 -0.00009 -0.00011 0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00007 0.00006 0.00015 0.00015 0.00013 0.00013 -0.00022 -0.00013 -0.00019 -0.00010 -0.00019 -0.00009 -0.00007 0.00001 0.00000 0.00002 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00009 0.00000 -0.00001 -0.00002 -0.00004 0.00005 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00005 0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00008 0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00008 -0.00012 -0.00002 0.00026 0.00020 -0.00029 -0.00029 -0.00030 -0.00018 -0.00013 -0.00160 -0.00160 -0.00155 0.00047 0.00026 -0.00008 0.00028 0.00040 0.00023 -0.00011 0.00011 0.00010 0.00004 0.00030 0.00024 -0.00034 -0.00028 -0.00018 -0.00012 -0.00010 -0.00009 -0.00010 -0.00016 -0.00015 -0.00016 -0.00018 -0.00017 -0.00018 0.00050 0.00050 0.00051 0.00055 0.00056 0.00057 0.00059 0.00059 0.00060 0.00032 0.00029 0.00035 0.00033 0.00030 0.00036 0.00035 0.00032 0.00039 -0.00095 -0.00128 -0.00095 -0.00128 -0.00104 -0.00137 -0.00022 -0.00042 -0.00020 -0.00040 -0.00026 -0.00046 -0.00006 -0.00001 -0.00002 0.00008 -0.00009 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00008 -0.00006 0.00005 0.00000 0.00009 0.00002 -0.00004 -0.00004 0.00002 0.00000 0.00006 -0.00001 0.00000 0.00012 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00004 0.00002 0.00005 -0.00006 -0.00010 0.00007 -0.00009 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00006 0.00004 0.00003 0.00004 -0.00005 0.00000 0.00010 -0.00002 0.00006 -0.00004 -0.00003 -0.00007 0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00005 -0.00001 0.00005 -0.00003 -0.00001 0.00006 -0.00004 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00008 -0.00003 -0.00001 -0.00004 0.00009 -0.00010 -0.00015 -0.00015 -0.00020 0.00041 0.00040 -0.00070 -0.00073 -0.00073 -0.00050 -0.00035 -0.00412 -0.00411 -0.00397 0.00066 0.00033 -0.00010 0.00025 0.00011 0.00080 0.00001 0.00012 0.00008 0.00006 0.00039 0.00037 -0.00046 -0.00031 -0.00111 -0.00095 -0.00038 -0.00042 -0.00046 -0.00042 -0.00046 -0.00050 -0.00037 -0.00042 -0.00046 0.00051 0.00049 0.00063 0.00052 0.00051 0.00064 0.00050 0.00048 0.00061 0.00030 0.00027 0.00030 0.00035 0.00032 0.00034 0.00034 0.00031 0.00033 -0.00088 -0.00121 -0.00080 -0.00113 -0.00091 -0.00124 -0.00044 -0.00055 -0.00040 -0.00050 -0.00044 -0.00055 2.79451 1.87150 2.63883 2.79835 2.68749 2.78841 2.37111 2.36251 2.61812 2.46783 2.63434 2.47908 2.62763 1.94489 2.62009 1.96311 2.92392 2.92286 2.09080 2.08513 2.96009 2.09348 2.09132 2.88662 2.09951 2.85856 2.08833 2.09606 2.09436 2.09141 2.07653 2.08354 2.08416 2.08552 2.08538 2.07902 1.91542 1.99676 1.98496 2.09602 2.05313 2.05648 2.15632 2.06975 2.06104 2.13171 2.07063 2.01936 1.91528 1.90529 1.85908 1.88605 1.87320 2.00544 1.87282 1.92460 1.90730 1.89125 1.85676 1.87889 1.91795 1.91733 1.96412 1.91799 1.86773 1.98614 1.93720 1.88853 1.87035 1.91983 1.85773 2.06373 2.17210 2.04666 2.06540 2.14677 2.07000 2.18151 1.88970 2.21191 2.15898 1.87650 2.24769 1.82749 1.92388 1.91813 1.93834 1.94516 1.90967 1.93050 1.93362 1.83034 1.89903 1.93342 1.93671 2.65843 -1.48013 0.57032 -0.08104 3.04919 -3.08408 1.11318 -0.99303 0.05467 -3.08170 1.07486 -1.03248 -3.12317 3.04520 -0.05755 -3.09201 0.00813 -3.09970 0.25747 -3.06706 0.02555 3.11265 -0.04055 -0.06581 3.06417 -3.01561 0.13157 -0.08188 3.06529 -0.98134 -3.10595 1.16191 -3.08487 1.07370 -0.94163 1.14990 -0.97471 -2.99004 -1.68480 2.48237 0.40289 0.44890 -1.66712 2.53659 2.45693 0.34092 -1.73856 -0.57252 1.53891 -2.71197 1.53327 -2.63850 -0.60619 -2.73355 -0.62213 1.41018 -2.83056 0.34949 -0.73700 2.44304 1.37155 -1.73158 2.18907 -0.90573 0.04069 -3.05411 -1.97196 1.21643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000022 0.007958 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078233e-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 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 15 18 18 18 19 19 19 12 29 16 18 17 19 16 17 8 14 9 15 16 30 17 31 11 12 20 21 13 22 23 14 24 15 25 26 27 28 32 33 34 35 36 37 1.4788 0.9904 1.3964 1.4808 1.4222 1.4756 1.2547 1.2502 1.3855 1.3059 1.3941 1.3119 1.3905 1.0292 1.3864 1.0388 1.5473 1.5467 1.1064 1.1034 1.5664 1.1078 1.1067 1.5275 1.111 1.5127 1.1051 1.1092 1.1083 1.1067 1.0989 1.1026 1.1029 1.1036 1.1035 1.1002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 12 16 17 8 9 6 6 16 7 7 17 11 11 11 12 12 20 10 10 10 13 13 22 1 1 1 10 10 14 11 11 11 15 15 25 6 6 12 7 7 13 2 2 4 3 3 5 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 18 19 14 15 16 30 30 17 31 31 12 20 21 20 21 21 13 22 23 22 23 23 10 14 24 14 24 24 15 25 26 25 26 26 12 27 27 13 28 28 4 8 8 5 9 9 32 33 34 33 34 34 35 36 37 36 37 37 109.7485 114.4069 113.7316 120.0929 117.6333 117.8266 123.5451 118.5914 118.0944 122.1342 118.6436 115.7016 109.7381 109.1639 106.5148 108.0629 107.3286 114.9068 107.3022 110.2697 109.2779 108.3636 106.3845 107.6468 109.8915 109.8511 112.5384 109.8942 107.0173 113.7949 110.996 108.2062 107.1645 109.9985 106.4371 118.2435 124.449 117.2666 118.3395 122.9976 118.6048 124.9887 108.2731 126.7346 123.6974 107.5166 128.7853 104.707 110.2305 109.9015 111.0573 111.4506 109.4157 110.6051 110.79 104.8712 108.8087 110.7715 110.971 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 29 29 29 18 18 16 16 16 19 19 17 17 17 14 14 8 8 15 15 9 9 6 6 30 30 7 7 31 31 12 12 12 20 20 20 21 21 21 11 11 11 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 1 1 10 10 24 24 11 11 25 25 26 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 12 12 12 16 16 18 18 18 17 17 19 19 19 8 8 14 14 9 9 15 15 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 10 14 24 4 8 32 33 34 5 9 35 36 37 16 30 12 27 17 31 13 28 2 4 2 4 3 5 3 5 13 22 23 13 22 23 13 22 23 1 14 24 1 14 24 1 14 24 15 25 26 15 25 26 15 25 26 6 27 6 27 6 27 7 28 7 28 7 152.3253 -84.7965 32.6887 -4.667 174.6829 -176.6647 63.822 -56.8548 3.1611 -176.5479 61.821 -58.9213 -178.7169 174.4396 -3.3161 -177.153 0.4516 -177.6059 14.7058 -175.7299 1.457 178.3374 -2.3272 -3.7928 175.5426 -172.7548 7.5557 -4.6278 175.6828 -56.2052 -177.9339 66.5986 -176.7264 61.5448 -53.9227 65.9057 -55.8231 -171.2906 -96.5614 142.2012 23.0477 25.6897 -95.5476 145.2989 140.7435 19.5061 -99.6474 -32.8201 88.1571 -155.4013 87.8299 -151.1929 -34.7513 -156.6406 -35.6634 80.7782 -162.1284 20.0938 -42.1814 140.0408 78.6363 -99.1415 125.4494 -51.8633 2.3537 -174.959 -112.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 256.13079999999985 AuxInfo=1/0/N:19,18,11,13,10,15,14,12,17,16,7,6,9,8,1,5,4,3,2/CRV:6.3,7.3,9.3,10.3,11.2,12.2,16.1,17.1/rA:37OOOO1O1N2N2NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s10;s1s10;s11;s6s12;s7s13;s2s4s8;s3s5s9;s2;s3;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;s8;s9;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.922376 0.000000 7.000389 4.236875 0.000000 6.311385 2.295168 3.296200 0.000000 6.545058 6.169950 2.286160 4.970205 0.000000 3.579810 3.512033 4.182741 2.796833 4.835211 0.000000 4.802601 5.743739 3.490046 3.946549 2.837744 3.304249 0.000000 4.690450 2.236120 4.075504 2.370887 5.288859 1.373868 4.298670 0.000000 5.682245 4.844992 2.246230 3.042503 2.386419 3.291392 1.382482 3.872033 0.000000 2.360769 6.341095 6.452741 5.116018 6.255504 3.014424 3.749190 4.293948 4.661682 0.000000 3.296033 7.426821 6.813656 5.852624 6.236687 4.142395 3.566537 5.477673 4.743574 1.531969 0.000000 1.440987 5.908744 5.769355 5.004076 5.457290 2.412720 3.481903 3.699624 4.312171 1.533636 2.569163 0.000000 4.111984 7.279280 5.848003 5.467169 5.032228 4.189814 2.385427 5.492947 3.677169 2.599084 1.537151 3.088705 0.000000 2.379555 4.549582 5.140096 4.091268 5.377940 1.296651 3.818410 2.314219 4.166281 2.544045 3.837298 1.527594 4.189520 0.000000 4.510007 5.988894 4.525800 4.052720 4.135416 3.294671 1.301136 4.436915 2.316928 2.901509 2.547876 3.169521 1.506499 3.733740 0.000000 5.916699 1.385799 3.584432 1.209234 5.265744 2.359802 4.436696 1.409943 3.647077 5.111349 6.101704 4.763126 5.903821 3.560584 4.608556 0.000000 6.267751 5.108257 1.399091 3.779644 1.205345 3.995353 2.349736 4.346418 1.412719 5.704154 5.835906 5.035448 4.726085 4.764243 3.553860 4.156961 0.000000 8.257781 1.456885 4.515875 2.696998 6.689521 4.741334 6.457915 3.588712 5.369497 7.451797 8.404727 7.151947 8.121533 5.882966 6.722862 2.395315 5.589459 0.000000 8.088925 5.065114 1.451250 4.568099 2.685557 5.440966 4.731172 5.193276 3.584208 7.782731 8.130688 6.962577 7.110047 6.298086 5.867416 4.720521 2.405249 5.181240 0.000000 2.326210 6.926870 7.466997 5.921265 7.314254 3.732784 4.860167 4.884731 5.751766 1.113536 2.169771 2.155987 3.536084 3.049664 3.992311 5.801187 6.772112 8.089401 8.784256 0.000000 3.227225 5.587793 6.081162 4.274618 6.243662 2.596717 3.683326 3.734761 4.336857 1.109226 2.171382 2.181451 2.939256 2.570778 2.750441 4.353233 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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 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85949 0.94271 0.90975 1.30509 1.15526 0.99829 0.51326 0.43063 0.21747 1.13233 0.85938 0.94765 0.87484 1.16410 1.06450 1.21490 0.36918 0.24773 0.41642 1.13233 0.85938 0.94612 0.87830 1.19637 1.01709 1.22840 0.41481 0.20723 0.42518 1.13242 0.85927 0.96948 0.83689 1.11468 1.22451 1.08403 0.30097 0.41380 0.30853 1.13245 0.85924 0.97496 0.82146 1.09413 1.23284 1.08913 0.30600 0.41496 0.28931 1.15985 0.83016 0.90065 0.73667 0.98277 0.88823 1.01935 0.17678 0.01112 0.22801 1.15991 0.83014 0.90566 0.74916 0.95130 0.84324 1.07981 0.24308 -0.04578 0.25648 1.15914 0.83115 0.83057 0.71883 1.01476 1.00615 1.08377 0.23627 0.21217 0.30347 1.15922 0.83104 0.83546 0.75074 1.10149 0.92386 1.05487 0.33670 0.12813 0.27606 1.17428 0.81417 0.72734 0.63439 0.88833 0.91932 0.86152 0.12191 0.16557 0.10146 1.17428 0.81426 0.72456 0.61096 0.85786 0.88621 0.91839 0.05581 0.16920 0.20599 1.17443 0.81402 0.74766 0.57679 0.91926 0.79295 0.84584 0.08078 0.03705 0.07498 1.17426 0.81421 0.72598 0.62425 0.88992 0.85875 0.92982 0.15059 0.06430 0.23006 1.17443 0.81411 0.77430 0.49634 0.89384 0.85147 0.83634 0.19544 0.08143 0.21881 1.17438 0.81414 0.76901 0.47005 0.83008 0.88581 0.87137 0.21037 0.01724 0.19626 1.17445 0.81440 0.80481 0.09172 0.82383 0.83071 0.84250 0.09125 0.08032 0.09285 1.17447 0.81437 0.80492 0.11874 0.82029 0.82905 0.84372 0.11153 0.08895 0.11070 1.17435 0.81431 0.75442 0.66758 0.98833 0.77514 0.88058 0.19933 0.10635 0.14090 1.17434 0.81433 0.75302 0.65947 0.97433 0.77249 0.90092 0.19821 0.09770 0.15852 0.50642 0.26108 0.51251 0.26902 0.51483 0.28138 0.51323 0.26365 0.51116 0.23391 0.50846 0.25806 0.50942 0.27970 0.51102 0.23660 0.51506 0.24929 0.49603 0.16177 0.48617 0.20210 0.46631 0.15921 0.51470 0.25230 0.51386 0.24431 0.51253 0.23977 0.51584 0.25034 0.51145 0.24359 0.51686 0.26294 -5.0433 0.9766 0.1352 5.1388 -114.6950 -100.3527 -105.4801 -12.4042 -5.3790 -1.8094 -7.8524 6.4899 1.3626 -12.4042 -5.3790 -1.8094 -91.7341 132.0073 45.0780 -4.7065 8.0883 -16.9274 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2.442565 6.330583 6.497010 4.992705 6.209756 2.902942 3.730981 4.248021 4.557780 0.000000 3.389212 7.428130 6.906886 5.750293 6.299284 4.087764 3.600785 5.452560 4.725595 1.547295 0.000000 1.478826 5.965002 5.970668 5.031161 5.467317 2.434446 3.537581 3.726484 4.292687 1.546734 2.619607 0.000000 4.229633 7.279447 5.957172 5.417357 5.120435 4.196008 2.427621 5.476172 3.706945 2.624708 1.566384 3.168539 0.000000 2.461137 4.589036 5.194652 4.097646 5.174378 1.305928 3.737679 2.332233 3.985808 2.556701 3.860168 1.527469 4.198454 0.000000 4.664047 5.991594 4.575113 4.025405 4.145570 3.342249 1.311907 4.432219 2.315399 2.935969 2.579478 3.289374 1.512677 3.765869 0.000000 6.003491 1.396419 3.462145 1.254746 5.058895 2.377250 4.389809 1.390451 3.481000 5.053526 6.070451 4.804127 5.901046 3.575876 4.621640 0.000000 6.410827 4.787554 1.422205 3.679253 1.250174 3.993877 2.384554 4.124181 1.386447 5.674816 5.892394 5.110872 4.811447 4.646749 3.569160 3.955019 0.000000 8.377590 1.480781 4.105104 2.748222 6.308623 4.786643 6.340567 3.616841 5.133909 7.437620 8.389506 7.214371 8.094700 5.928206 6.691559 2.419003 5.213642 0.000000 8.328654 4.737578 1.475564 4.562422 2.728189 5.555737 4.799405 5.079798 3.613771 7.814683 8.228490 7.124371 7.224279 6.295602 5.918581 4.591071 2.426745 4.724016 0.000000 2.398114 6.881451 7.483214 5.735006 7.261416 3.570813 4.836096 4.808914 5.622173 1.106394 2.185070 2.142291 3.566042 3.064533 4.013729 5.692402 6.724005 8.042784 8.791582 0.000000 3.292128 5.514058 5.955722 4.053400 6.049529 2.370772 3.557042 3.609928 4.106056 1.103404 2.175438 2.160608 2.914858 2.534388 2.708083 4.213824 5.315914 6.532588 7.341721 1.780124 0.000000 4.261318 7.798070 7.479380 5.984654 7.079215 4.672357 4.271969 5.970852 5.286886 2.154301 1.107828 3.535192 2.196963 4.625220 3.060004 6.436428 6.558519 8.659353 8.865270 2.493592 2.445315 0.000000 3.252707 8.334375 7.726783 6.772662 6.861400 4.873072 4.332927 6.257623 5.564482 2.192104 1.106680 2.939148 2.184159 4.387863 3.473537 7.004402 6.619927 9.365640 8.977510 2.489770 3.092014 1.773047 0.000000 2.130058 6.251577 5.529041 5.176675 4.653246 2.841559 2.839624 4.097709 3.777741 2.190042 2.663275 1.111022 2.679688 2.135614 2.845422 5.060875 4.480345 7.418288 6.614797 3.008865 2.774552 3.719657 2.912976 0.000000 4.078510 7.646574 5.991252 5.962374 4.747310 4.504574 2.463963 5.768571 3.853740 3.126289 2.217033 3.184403 1.105094 4.293432 2.120398 6.318418 4.705804 8.524679 7.116670 4.044324 3.622807 3.077126 2.397397 2.385847 0.000000 5.225286 8.097076 6.577620 6.070841 5.721218 5.189667 3.111700 6.427672 4.330118 3.513642 2.183921 4.244052 1.109185 5.281700 2.160119 6.709372 5.436658 8.788244 7.836161 4.335718 3.732218 2.363370 2.640730 3.770421 1.773473 0.000000 2.602780 4.761475 5.673414 4.788781 5.640620 2.138032 4.645673 2.642926 4.799961 3.475007 4.807690 2.261099 5.195517 1.108284 4.818728 4.020613 5.228710 6.194971 6.595451 3.767263 3.558182 5.605218 5.187727 2.828956 5.158330 6.294804 0.000000 5.137740 5.592388 4.679096 3.439317 4.779042 3.287227 2.127750 4.248174 2.579675 3.067347 2.903668 3.731397 2.261856 3.986087 1.106708 4.213641 3.959621 6.180197 6.116136 4.040189 2.471311 3.039942 3.955705 3.580320 3.116630 2.682184 5.080469 0.000000 0.990362 7.368232 7.327409 6.844089 6.434859 4.104051 5.078974 5.140482 5.892911 3.268627 4.027287 2.038990 4.620821 2.851794 5.059151 6.404016 6.403479 8.729528 8.244189 3.360695 4.104857 4.998196 3.779002 2.262881 4.235825 5.624022 2.760629 5.680053 0.000000 4.948677 2.360047 4.516614 3.251902 5.495051 2.134151 5.012098 1.029192 4.460753 4.877545 6.181327 4.141972 6.284968 2.623747 5.332911 2.088605 4.725252 3.832981 5.374817 5.314502 4.370141 6.760888 6.888215 4.561541 6.473846 7.286293 2.484637 5.233410 5.205229 0.000000 5.927452 3.899416 2.356531 1.981007 3.266252 2.919482 2.136163 3.163744 1.038819 4.542746 4.879959 4.469700 4.079801 3.967167 2.583680 2.716646 2.093369 4.330356 3.828789 5.536142 3.863461 5.286396 5.836006 4.200006 4.456750 4.681404 4.814336 2.395631 6.243384 4.081461 0.000000 9.081789 2.055820 4.830605 3.814624 7.026026 5.592791 7.303694 4.310306 6.086569 8.331724 9.359487 8.008864 9.100606 6.636273 7.715694 3.302384 6.017840 1.098857 5.186013 8.885266 7.459761 9.660825 10.306240 8.238999 9.483621 9.830680 6.749387 7.244019 9.387040 4.287359 5.347180 0.000000 8.645459 2.130136 4.756698 2.748126 6.947055 5.046271 6.607389 4.014531 5.466239 7.452711 8.365084 7.453915 8.148504 6.257336 6.761313 2.734153 5.772702 1.102559 5.537004 8.002412 6.460127 8.494068 9.389691 7.735729 8.707756 8.762048 6.635911 6.089654 9.105422 4.373016 4.538709 1.814869 0.000000 8.558020 2.126249 3.280558 2.704996 5.593640 4.952225 5.908752 3.922817 4.596174 7.560923 8.356845 7.306848 7.859133 6.117564 6.393238 2.677876 4.516535 1.102890 3.819595 8.288474 6.687094 8.663531 9.336874 7.347877 8.234874 8.495495 6.464831 5.953224 8.849190 4.258662 3.871247 1.819408 1.800124 0.000000 8.963625 5.753639 2.131068 5.311293 2.745374 6.355058 5.039964 6.024581 3.958197 8.371977 8.602718 7.738130 7.445492 7.070915 6.190148 5.514162 2.725369 5.635165 1.103618 9.399626 7.939114 9.224363 9.323882 7.114198 7.287917 7.937338 7.440572 6.449297 8.849945 6.391511 4.308680 6.125396 6.364143 4.651129 0.000000 8.018013 4.957842 2.133293 5.068407 2.670093 5.548804 5.000987 5.076213 3.983989 7.834315 8.324408 6.946864 7.384601 6.091896 6.196402 4.861012 2.706363 5.190478 1.103512 8.775875 7.477461 9.066843 8.979835 6.413280 7.145110 8.091316 6.232540 6.526150 7.819817 5.201383 4.330844 5.547498 6.105829 4.433860 1.794716 0.000000 8.987574 4.418907 2.054491 4.585122 3.799289 5.952806 5.611957 5.251488 4.319504 8.410160 8.928112 7.775515 8.008113 6.800707 6.627435 4.563891 3.320247 4.134754 1.100171 9.340714 7.832824 9.499503 9.738129 7.383692 7.998142 8.621395 7.056234 6.672287 8.959901 5.480298 4.294732 4.450313 4.983628 3.190414 1.813709 1.815798 0.000000 0.4530432 0.2433988 0.1920581 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10029 LenP2D= 31738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.73D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -985.264523806117 -985.085122749485 0.179401056632 -985.570381409400 -0.485258659914 -985.624921307809 -0.054539898409 -985.680174015992 -0.055252708183 -985.686573715718 -0.006399699726 -985.687020144553 -0.000446428835 -985.687064676326 -0.000044531772 -985.687076950832 -0.000012274506 -985.687083471110 -0.000006520278 -985.687083788583 -0.000000317473 -985.687083953080 -0.000000164497 -985.687084200558 -0.000000247478 -985.687084245094 -0.000000044536 -985.687084246257 -0.000000001163 -985.687084246382 -0.000000000125 -985.687084246373 0.000000000009 -985.687084246402 -0.000000000029 -985.687084246 18 9.821142420574e+02 -5.388500812959e+03 1.880727962846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98419369e+00 3.84220703e-01 5.32062161e-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 30 31 32 33 34 35 36 37 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005365888 -0.024144839 0.009856415 -0.007200039 -0.004424824 0.009474224 -0.013378284 -0.002211486 -0.011892927 0.049608202 0.002011529 -0.039211366 0.047752939 -0.009844802 0.043898903 -0.002086339 0.000658366 -0.001275093 0.008146218 0.001501028 -0.003251475 0.007107443 0.010358614 -0.013160525 -0.009170995 0.005976391 0.014715519 -0.003724586 0.001652588 -0.012483669 0.002362572 -0.017884085 -0.006474247 -0.005756229 0.006303661 0.001368502 0.010715863 -0.000538908 0.003816096 0.016762671 -0.004337051 -0.001975493 0.008620409 -0.010424438 0.005356774 -0.048730169 -0.014463960 0.049249440 -0.041189145 -0.000527298 -0.054115331 -0.006430074 0.002719014 0.003692488 -0.005686938 0.001190306 -0.000113330 0.001915324 0.004399592 0.003176835 0.002180128 0.000928236 0.003348251 -0.001471641 -0.000401941 0.000585904 -0.000546834 0.000729718 -0.001307277 -0.003496287 0.001629662 -0.007215706 -0.003714078 0.006275471 -0.004490965 -0.001260622 -0.001877699 -0.000244088 -0.007570788 0.003370203 0.002383995 -0.003097757 0.007386637 -0.003708102 0.003182085 0.001850323 0.011575416 -0.001601306 0.001982884 -0.000673507 0.005583015 0.001722153 0.002426387 -0.000818441 0.006138294 -0.004416184 -0.000095487 0.002276076 -0.006044847 0.002942734 0.004370418 -0.002079794 0.004552674 0.006531465 0.001276767 0.001601729 0.001878080 0.004622135 -0.000642082 0.007240621 0.003309874 0.054115331 0.014104187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.705138981533 -985.705149488111 -0.000010506577 -985.705149397889 0.000000090221 -985.705149514245 -0.000000116356 -985.705149518947 -0.000000004702 -985.705149519937 -0.000000000990 -985.705149519979 -0.000000000042 -985.705149519957 0.000000000022 -985.705149520 8 9.813330539447e+02 -5.383943976735e+03 1.878887217759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.820074 -18.791180 -18.767906 -18.767016 -18.735552 -14.081484 -14.057479 -14.041031 -14.027782 -10.065258 -10.031368 -9.964216 -9.960177 -9.952995 -9.942606 -9.928532 -9.898194 -9.896831 -9.891205 -1.031052 -0.996796 -0.955519 -0.939936 -0.933438 -0.920697 -0.906592 -0.803299 -0.773273 -0.721372 -0.683482 -0.660009 -0.640742 -0.612894 -0.574237 -0.565214 -0.546856 -0.527906 -0.513723 -0.494953 -0.487098 -0.475081 -0.464545 -0.459103 -0.443099 -0.420638 -0.415929 -0.415726 -0.397099 -0.392987 -0.389069 -0.387609 -0.382161 -0.367916 -0.366073 -0.355323 -0.343502 -0.339029 -0.325783 -0.314122 -0.302118 -0.301680 -0.294901 -0.290497 -0.279313 -0.267745 -0.253961 -0.248461 -0.239441 -0.229245 -0.225926 -0.219411 -0.214313 -0.193561 -0.070793 -0.042469 -0.016136 0.014343 0.021982 0.030175 0.045255 0.051363 0.080505 0.083433 0.095536 0.099035 0.104345 0.111597 0.121188 0.125338 0.132954 0.135871 0.145752 0.149353 0.153282 0.158639 0.161660 0.167771 0.174555 0.181446 0.184900 0.190289 0.197695 0.206398 0.208487 0.211052 0.221779 0.229082 0.231356 0.243671 0.253631 0.262885 0.270485 0.275738 0.277253 0.292014 0.296607 0.303464 0.305301 0.307752 0.315289 0.318861 0.328993 0.329750 0.341594 0.349256 0.352107 0.358280 0.369640 0.392586 0.400103 0.412530 0.417432 0.420805 0.429762 0.441080 0.442456 0.464017 0.467434 0.485254 0.495802 0.515222 0.528475 0.534154 0.538748 0.556791 0.568753 0.590353 0.596626 0.608400 0.614524 0.652303 0.661056 0.673648 0.692864 0.703352 0.727418 0.736660 0.742993 0.756164 0.763389 0.781889 0.791264 0.802792 0.815283 0.826403 0.830550 0.838937 0.863136 0.865738 0.871577 0.875392 0.905037 0.933122 0.934436 0.945647 0.968837 0.982529 0.996415 1.021512 1.033954 1.050406 1.057448 1.063821 1.072593 1.083529 1.088831 1.105984 1.111915 1.118694 1.140764 1.154970 1.177724 1.216994 1.242313 1.259846 1.284055 1.327027 1.371061 1.394633 1.413328 1.490561 1.543499 1.664795 1.681643 1.691784 1.701916 1.726690 22.334413 22.362704 22.427478 22.489071 22.495768 22.512397 22.578967 22.614116 22.643382 22.679732 31.415707 31.454056 31.492998 31.513382 41.492788 41.501530 41.519360 41.529864 41.551797 29.116436 29.116779 29.118691 29.117311 29.117510 22.044984 22.046643 22.044831 22.047596 15.959300 15.959401 15.959886 15.958608 15.954570 15.958869 15.955063 15.957428 15.958807 15.956674 2.392732 2.396276 2.347130 2.601358 2.524691 2.425948 2.508957 2.033865 1.948984 1.521113 1.655785 1.685835 1.706236 1.637368 1.636983 1.752712 1.684386 1.623516 1.597515 1.702175 1.374135 1.383640 1.604627 1.616412 1.386299 1.280315 1.386559 2.041294 1.287364 1.578406 1.359255 1.593282 1.297344 1.801935 1.475501 1.374293 1.423446 1.583209 2.093040 1.477322 1.575827 2.103282 1.561154 1.395280 1.579715 2.301913 2.136366 2.207075 2.301206 2.227742 1.870019 2.005352 2.383042 1.867923 1.875605 1.876522 2.339690 2.330396 2.182806 1.455086 2.046909 1.459614 1.888486 1.529651 1.183170 1.303486 1.399224 1.587173 2.068772 1.746821 1.790457 1.814555 1.654154 1.368591 1.440652 1.783023 1.084499 1.654999 1.409622 1.325485 1.441910 1.712344 1.768827 1.436476 1.791385 1.251803 1.449909 1.370254 1.594687 1.362911 1.612909 1.682406 2.082060 2.189392 1.698452 1.791934 2.038663 1.513405 1.431034 1.593138 1.488756 1.988302 1.619557 1.580488 1.535027 1.597114 1.535456 1.809918 1.792387 2.058007 1.963642 1.943580 2.193777 2.272933 2.559381 1.762446 2.324192 2.065637 2.248857 2.314398 3.172815 3.098242 3.237645 2.816857 2.076623 2.317304 2.289460 2.100832 2.253656 2.265196 2.206449 2.222429 2.389136 2.570205 2.352458 2.602019 2.509194 2.503136 2.386594 2.513196 2.653024 2.515100 2.759579 2.712707 2.557787 2.822420 2.647791 2.850142 2.731773 3.005496 2.821732 2.813263 2.914049 2.890289 2.875897 2.960103 2.786433 2.549866 2.932388 2.843694 2.654992 2.583444 2.606057 2.681973 2.590832 2.734204 2.789899 2.747877 2.654601 2.849913 2.760115 2.721857 2.667169 3.007802 2.898264 3.024447 2.992370 2.951464 3.159324 3.667888 3.738330 3.759322 3.455002 5.065894 5.180836 5.068095 5.079244 5.334666 57.395728 57.396375 57.418185 57.411319 57.391376 57.391133 57.399960 57.396746 57.389292 57.371457 80.095030 80.092100 80.050004 80.046166 105.846763 105.848599 105.849412 105.843324 105.844269 9.813330539447D+02 PT6275.900S Sun Dec 3 05:08:54 2017 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 35 36 37 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.464242 -0.291039 -0.305209 -0.244584 -0.214475 0.066398 0.027002 -0.396287 -0.397595 -0.408302 -0.417523 -0.063759 -0.462143 -0.336516 -0.238704 0.353179 0.283266 -0.501285 -0.503317 0.232498 0.218478 0.203795 0.223118 0.254932 0.233484 0.210880 0.252383 0.235645 0.342196 0.311727 0.374481 0.233000 0.241827 0.247696 0.233824 0.244966 0.220207 0.00000 -14.08148 -14.05748 -14.04103 -14.02778 -10.06526 -10.03137 -9.96422 -9.96018 -9.95299 -9.94261 -9.92853 -9.89819 -9.89683 -9.89120 -1.03105 -0.99680 -0.95552 -0.93994 -0.93344 -0.92070 -0.90659 -0.80330 -0.77327 -0.72137 -0.68348 -0.66001 -0.64074 -0.61289 -0.57424 -0.56521 -0.54686 -0.52791 -0.51372 -0.49495 -0.48710 -0.47508 -0.46454 -0.45910 -0.44310 -0.42064 -0.41593 -0.41573 -0.39710 -0.39299 -0.38907 -0.38761 -0.38216 -0.36792 -0.36607 -0.35532 -0.34350 -0.33903 -0.32578 -0.31412 -0.30212 -0.30168 -0.29490 -0.29050 -0.27931 -0.26774 -0.25396 -0.24846 -0.23944 -0.22925 -0.22593 -0.21941 -0.21431 -0.19356 -0.07079 -0.04247 -0.01614 0.01434 0.02198 0.03018 0.04526 0.05136 0.08050 0.08343 0.09554 0.09903 0.10435 0.11160 0.12119 0.12534 0.13295 0.13587 0.14575 0.14935 0.15328 0.15864 0.16166 0.16777 0.17456 0.18145 0.18490 0.19029 0.19769 0.20640 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0.25370 0.51023 0.24414 0.50877 0.23802 0.51057 0.24789 0.51045 0.25105 0.51428 0.26811 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 35 36 37 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.467189 -0.295496 -0.316369 -0.288278 -0.252714 0.043558 0.024910 -0.387670 -0.403161 -0.398967 -0.415867 -0.074688 -0.458536 -0.273335 -0.218993 0.369206 0.300559 -0.499884 -0.496500 0.227513 0.234782 0.204312 0.222733 0.248825 0.231882 0.211282 0.235481 0.231960 0.343531 0.310483 0.376942 0.233199 0.245628 0.253207 0.241539 0.238502 0.217613 0.00000 -1.66218148e+00 4.30695812e-01 1.09695598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2248 1.0947 0.2788 4.3733 -115.2422 -99.2196 -106.7373 -14.6040 -7.6134 -2.5800 -8.1758 7.8467 0.3291 -14.6040 -7.6134 -2.5800 -66.4087 150.3837 47.3551 -0.6336 11.1506 -16.1084 -21.4444 -17.2998 1.0062 5.6202 -2306.8412 -4377.5317 -781.0622 198.0712 -145.5505 126.2176 97.9277 -127.2322 -52.6802 -1039.7717 -510.2018 -801.8036 -51.6764 41.9157 48.2239 0 -985.7051495 6.438E-9 1.771E-5 -6.0785224,5.8338475,0.244675,-10.8577104,-5.660345,-1.9181413 C01 [X(C10H18N4O5)] -1.6621815 0.4306958 0.1096956 @ -0.000009134 -0.000000126 -0.000006106 -0.000003363 -0.000006603 0.000022837 0.000015816 -0.000042062 0.000007573 -0.000029294 -0.000004904 0.000022896 0.000000729 -0.000012976 -0.000007409 0.000000762 -0.000024988 0.000018753 -0.000006214 -0.000013773 -0.000008138 0.000012187 0.000001768 0.000010306 0.000024429 -0.000057001 -0.000035478 0.000022509 0.000025146 0.000000245 -0.000027660 -0.000018209 -0.000003604 -0.000003796 -0.000032822 0.000035578 0.000024622 0.000008242 0.000007239 0.000017859 0.000032239 -0.000043937 0.000004949 0.000039871 0.000038193 -0.000001047 0.000003804 -0.000034284 -0.000010949 0.000079689 0.000019085 0.000003943 -0.000001466 -0.000001802 0.000016262 -0.000005371 -0.000024125 -0.000003359 -0.000008392 -0.000002410 -0.000001352 -0.000001858 0.000002627 0.000000037 -0.000003605 0.000008445 0.000004068 0.000000888 0.000005918 0.000001013 0.000009409 -0.000011480 -0.000003467 0.000005691 0.000002061 -0.000019191 -0.000006983 -0.000014894 -0.000010802 -0.000004713 0.000011243 -0.000001138 0.000005382 -0.000017742 0.000010769 0.000019803 0.000002296 -0.000002323 0.000007465 0.000004667 -0.000024253 0.000006566 -0.000004123 0.000000029 0.000000829 0.000000653 -0.000005397 -0.000003540 -0.000001926 -0.000000320 0.000001328 -0.000000742 0.000005682 -0.000001620 -0.000003089 -0.000004788 0.000000583 0.000003369 0.000002180 0.000002310 -0.000002694 256.13079999999985 AuxInfo=1/0/N:19,18,11,13,10,15,14,12,17,16,7,6,9,8,1,5,4,3,2/CRV:6.3,7.3,9.3,10.3,11.2,12.2,16.1,17.1/rA:37OOOO1O1N2N2NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s10;s1s10;s11;s6s12;s7s13;s2s4s8;s3s5s9;s2;s3;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;s8;s9;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000223776 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H18N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:19,18,11,13,10,15,14,12,17,16,7,6,9,8,1,5,4,3,2/CRV:6.3,7.3,9.3,10.3,11.2,12.2,16.1,17.1/rA:37OOOO1O1N2N2NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s10;s1s10;s11;s6s12;s7s13;s2s4s8;s3s5s9;s2;s3;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;s8;s9;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24675.inp" -scrdir="/scratch/" chk=000223776-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223776 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000268 0.000054 0.082279 0.028462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.0185979929 226 528 226 73 73 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 37 37 37 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 0 0 0 256.13079999999985 AuxInfo=1/0/N:19,18,11,13,10,15,14,12,17,16,7,6,9,8,1,5,4,3,2/CRV:6.3,7.3,9.3,10.3,11.2,12.2,16.1,17.1/rA:37OOOO1O1N2N2NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s10;s1s10;s11;s6s12;s7s13;s2s4s8;s3s5s9;s2;s3;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;s8;s9;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.032518 0.000000 7.279087 3.958552 0.000000 6.380440 2.352402 3.248247 0.000000 6.618239 5.825639 2.357647 4.897291 0.000000 3.649340 3.554323 4.325532 2.796657 4.794249 0.000000 4.904920 5.651708 3.573098 3.926716 2.841240 3.319122 0.000000 4.779228 2.258525 3.999934 2.365321 5.024943 1.385454 4.203138 0.000000 5.711822 4.618361 2.265361 2.958652 2.378373 3.206936 1.394075 3.640477 0.000000 2.442565 6.330583 6.497009 4.992705 6.209756 2.902943 3.730980 4.248022 4.557780 0.000000 3.389212 7.428130 6.906886 5.750292 6.299284 4.087765 3.600784 5.452560 4.725595 1.547295 0.000000 1.478826 5.965002 5.970667 5.031161 5.467317 2.434447 3.537581 3.726484 4.292687 1.546734 2.619607 0.000000 4.229634 7.279447 5.957172 5.417357 5.120435 4.196009 2.427621 5.476172 3.706945 2.624708 1.566383 3.168540 0.000000 2.461136 4.589037 5.194652 4.097646 5.174378 1.305928 3.737679 2.332234 3.985808 2.556700 3.860167 1.527468 4.198454 0.000000 4.664047 5.991593 4.575113 4.025405 4.145570 3.342249 1.311906 4.432219 2.315398 2.935969 2.579478 3.289374 1.512678 3.765868 0.000000 6.003491 1.396418 3.462145 1.254746 5.058895 2.377250 4.389810 1.390451 3.481000 5.053527 6.070451 4.804127 5.901047 3.575876 4.621640 0.000000 6.410827 4.787553 1.422205 3.679252 1.250175 3.993876 2.384555 4.124180 1.386446 5.674815 5.892393 5.110871 4.811447 4.646749 3.569159 3.955019 0.000000 8.377590 1.480781 4.105104 2.748223 6.308623 4.786642 6.340568 3.616841 5.133909 7.437620 8.389506 7.214371 8.094701 5.928206 6.691559 2.419003 5.213642 0.000000 8.328654 4.737577 1.475564 4.562422 2.728189 5.555736 4.799405 5.079797 3.613770 7.814682 8.228490 7.124371 7.224279 6.295602 5.918581 4.591070 2.426745 4.724016 0.000000 2.398114 6.881451 7.483214 5.735006 7.261416 3.570814 4.836096 4.808915 5.622173 1.106395 2.185070 2.142290 3.566042 3.064533 4.013729 5.692402 6.724004 8.042784 8.791582 0.000000 3.292128 5.514059 5.955722 4.053400 6.049528 2.370773 3.557041 3.609928 4.106056 1.103403 2.175437 2.160607 2.914858 2.534387 2.708083 4.213825 5.315913 6.532589 7.341721 1.780124 0.000000 4.261318 7.798070 7.479379 5.984653 7.079215 4.672357 4.271968 5.970852 5.286886 2.154301 1.107828 3.535192 2.196963 4.625220 3.060004 6.436428 6.558518 8.659353 8.865270 2.493592 2.445315 0.000000 3.252707 8.334375 7.726782 6.772662 6.861400 4.873073 4.332926 6.257624 5.564482 2.192104 1.106681 2.939148 2.184159 4.387863 3.473537 7.004403 6.619926 9.365640 8.977510 2.489770 3.092013 1.773048 0.000000 2.130059 6.251577 5.529041 5.176675 4.653245 2.841560 2.839623 4.097710 3.777740 2.190042 2.663275 1.111023 2.679688 2.135614 2.845421 5.060876 4.480345 7.418288 6.614797 3.008865 2.774551 3.719657 2.912976 0.000000 4.078510 7.646574 5.991252 5.962374 4.747311 4.504574 2.463963 5.768571 3.853740 3.126288 2.217032 3.184403 1.105094 4.293431 2.120398 6.318418 4.705805 8.524679 7.116671 4.044324 3.622806 3.077125 2.397396 2.385847 0.000000 5.225286 8.097075 6.577620 6.070840 5.721217 5.189668 3.111699 6.427672 4.330117 3.513642 2.183921 4.244052 1.109184 5.281699 2.160119 6.709372 5.436658 8.788244 7.836161 4.335718 3.732218 2.363370 2.640730 3.770421 1.773473 0.000000 2.602780 4.761474 5.673413 4.788780 5.640620 2.138031 4.645673 2.642926 4.799961 3.475007 4.807690 2.261100 5.195517 1.108285 4.818728 4.020612 5.228709 6.194970 6.595450 3.767263 3.558182 5.605218 5.187727 2.828957 5.158330 6.294803 0.000000 5.137740 5.592387 4.679096 3.439317 4.779042 3.287227 2.127750 4.248174 2.579675 3.067346 2.903667 3.731397 2.261856 3.986086 1.106708 4.213641 3.959621 6.180197 6.116136 4.040189 2.471311 3.039941 3.955705 3.580320 3.116630 2.682184 5.080468 0.000000 0.990363 7.368231 7.327408 6.844088 6.434859 4.104051 5.078973 5.140482 5.892911 3.268627 4.027287 2.038990 4.620821 2.851793 5.059150 6.404015 6.403479 8.729528 8.244189 3.360695 4.104856 4.998196 3.779002 2.262881 4.235825 5.624022 2.760629 5.680053 0.000000 4.948677 2.360047 4.516614 3.251902 5.495051 2.134151 5.012098 1.029192 4.460753 4.877545 6.181327 4.141972 6.284968 2.623748 5.332912 2.088605 4.725252 3.832982 5.374817 5.314502 4.370142 6.760889 6.888215 4.561541 6.473846 7.286293 2.484636 5.233410 5.205228 0.000000 5.927451 3.899416 2.356531 1.981007 3.266252 2.919482 2.136162 3.163744 1.038819 4.542745 4.879959 4.469699 4.079801 3.967167 2.583679 2.716647 2.093368 4.330357 3.828789 5.536142 3.863460 5.286396 5.836006 4.200005 4.456750 4.681403 4.814336 2.395631 6.243383 4.081461 0.000000 9.081790 2.055821 4.830605 3.814625 7.026026 5.592791 7.303695 4.310306 6.086569 8.331724 9.359488 8.008864 9.100607 6.636274 7.715694 3.302383 6.017840 1.098857 5.186013 8.885267 7.459762 9.660825 10.306241 8.238999 9.483621 9.830680 6.749387 7.244019 9.387040 4.287359 5.347180 0.000000 8.645460 2.130136 4.756698 2.748126 6.947054 5.046270 6.607389 4.014531 5.466239 7.452711 8.365084 7.453915 8.148505 6.257336 6.761313 2.734153 5.772701 1.102558 5.537004 8.002413 6.460127 8.494069 9.389691 7.735729 8.707756 8.762048 6.635911 6.089654 9.105422 4.373016 4.538710 1.814869 0.000000 8.558019 2.126249 3.280557 2.704996 5.593639 4.952224 5.908751 3.922817 4.596173 7.560922 8.356845 7.306848 7.859133 6.117564 6.393237 2.677875 4.516534 1.102890 3.819595 8.288474 6.687095 8.663531 9.336873 7.347876 8.234874 8.495495 6.464831 5.953224 8.849190 4.258663 3.871247 1.819409 1.800124 0.000000 8.963625 5.753638 2.131068 5.311293 2.745374 6.355058 5.039964 6.024580 3.958196 8.371976 8.602717 7.738130 7.445492 7.070915 6.190147 5.514162 2.725369 5.635165 1.103618 9.399626 7.939114 9.224362 9.323881 7.114198 7.287917 7.937337 7.440572 6.449297 8.849945 6.391511 4.308680 6.125396 6.364142 4.651129 0.000000 8.018013 4.957840 2.133293 5.068407 2.670093 5.548804 5.000987 5.076212 3.983989 7.834315 8.324407 6.946863 7.384601 6.091896 6.196402 4.861012 2.706363 5.190477 1.103512 8.775875 7.477461 9.066843 8.979834 6.413280 7.145110 8.091315 6.232540 6.526150 7.819816 5.201383 4.330843 5.547498 6.105828 4.433859 1.794717 0.000000 8.987574 4.418906 2.054492 4.585123 3.799289 5.952806 5.611957 5.251488 4.319504 8.410160 8.928112 7.775515 8.008113 6.800708 6.627435 4.563891 3.320247 4.134755 1.100171 9.340714 7.832825 9.499503 9.738130 7.383692 7.998143 8.621395 7.056234 6.672287 8.959901 5.480298 4.294732 4.450313 4.983628 3.190414 1.813709 1.815798 0.000000 C10H18N4O5 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 0 0 0 256.13079999999985 AuxInfo=1/0/N:19,18,11,13,10,15,14,12,17,16,7,6,9,8,1,5,4,3,2/CRV:6.3,7.3,9.3,10.3,11.2,12.2,16.1,17.1/rA:37OOOO1O1N2N2NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s10;s1s10;s11;s6s12;s7s13;s2s4s8;s3s5s9;s2;s3;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;s8;s9;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4530433 0.2433988 0.1920581 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= 11325 NPrTT= 57744 LenC2= 10029 LenP2D= 31738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.73D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -985.284338436953 -985.007166688912 0.277171748040 -985.572878221343 -0.565711532431 -985.645826032671 -0.072947811328 -985.696474579109 -0.050648546438 -985.704340600361 -0.007866021253 -985.704966311779 -0.000625711417 -985.705050068093 -0.000083756315 -985.705064964040 -0.000014895946 -985.705206424590 -0.000141460550 -985.705204250397 0.000002174193 -985.705207252175 -0.000003001778 -985.705207246413 0.000000005762 -985.705207274994 -0.000000028581 -985.705207278391 -0.000000003397 -985.705207278679 -0.000000000288 -985.705207278731 -0.000000000052 -985.705207278673 0.000000000058 -985.705207279 18 9.813328107960e+02 -5.383943937811e+03 1.878887321744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859102. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.59D+02 1.02D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.26D+02 2.93D+00. 111 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.31D-01 4.69D-02. 111 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.40D-04 8.44D-04. 73 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.64D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.60D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 5.05D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.200 6.359 129.334 -4.965 3.305 137.538 363.154 11.097 210.741 -1.330 17.444 272.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2683.100S Sun Dec 3 05:20:14 2017 -18.82007 -18.79117 -18.76791 -18.76701 -18.73556 -14.08148 -14.05747 -14.04104 -14.02778 -10.06525 -10.03138 -9.96421 -9.96018 -9.95298 -9.94260 -9.92854 -9.89820 -9.89684 -9.89121 -1.03105 -0.99680 -0.95551 -0.93993 -0.93344 -0.92070 -0.90659 -0.80329 -0.77328 -0.72138 -0.68348 -0.66001 -0.64074 -0.61289 -0.57423 -0.56521 -0.54685 -0.52791 -0.51372 -0.49495 -0.48710 -0.47508 -0.46455 -0.45910 -0.44310 -0.42064 -0.41593 -0.41572 -0.39710 -0.39299 -0.38907 -0.38761 -0.38216 -0.36792 -0.36608 -0.35533 -0.34350 -0.33903 -0.32578 -0.31413 -0.30212 -0.30168 -0.29490 -0.29050 -0.27932 -0.26774 -0.25396 -0.24846 -0.23944 -0.22925 -0.22591 -0.21941 -0.21432 -0.19357 -0.07078 -0.04247 -0.01613 0.01434 0.02198 0.03017 0.04526 0.05136 0.08051 0.08343 0.09554 0.09903 0.10434 0.11160 0.12119 0.12534 0.13295 0.13587 0.14575 0.14934 0.15329 0.15863 0.16168 0.16777 0.17456 0.18146 0.18489 0.19027 0.19769 0.20638 0.20849 0.21106 0.22178 0.22910 0.23136 0.24367 0.25364 0.26288 0.27049 0.27574 0.27724 0.29201 0.29662 0.30343 0.30530 0.30776 0.31530 0.31886 0.32898 0.32974 0.34162 0.34925 0.35209 0.35824 0.36965 0.39259 0.40010 0.41249 0.41743 0.42081 0.42976 0.44107 0.44242 0.46401 0.46743 0.48526 0.49581 0.51522 0.52848 0.53414 0.53876 0.55680 0.56873 0.59036 0.59663 0.60840 0.61452 0.65230 0.66106 0.67365 0.69284 0.70336 0.72744 0.73663 0.74298 0.75616 0.76341 0.78185 0.79126 0.80281 0.81528 0.82640 0.83055 0.83892 0.86315 0.86573 0.87155 0.87538 0.90504 0.93312 0.93443 0.94564 0.96884 0.98254 0.99642 1.02151 1.03397 1.05041 1.05746 1.06383 1.07258 1.08352 1.08882 1.10599 1.11192 1.11867 1.14076 1.15497 1.17772 1.21699 1.24231 1.25985 1.28403 1.32703 1.37106 1.39464 1.41330 1.49056 1.54351 1.66478 1.68163 1.69177 1.70189 1.72669 22.33442 22.36269 22.42748 22.48907 22.49577 22.51240 22.57897 22.61411 22.64338 22.67972 31.41571 31.45405 31.49301 31.51338 41.49279 41.50153 41.51936 41.52987 41.55179 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 35 36 37 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.467219 -0.295468 -0.316335 -0.288243 -0.252711 0.043523 0.024906 -0.387664 -0.403115 -0.399071 -0.415857 -0.074636 -0.458575 -0.273208 -0.218923 0.369068 0.300420 -0.499866 -0.496501 0.227530 0.234790 0.204333 0.222735 0.248824 0.231899 0.211292 0.235457 0.231923 0.343532 0.310507 0.376977 0.233193 0.245620 0.253211 0.241534 0.238507 0.217610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N N N N C C C C C C C C C C -0.123687 -0.295468 -0.316335 -0.288243 -0.252711 0.043523 0.024906 -0.077157 -0.026138 0.063250 0.011210 0.174188 -0.015385 -0.037751 0.013000 0.369068 0.300420 0.232158 0.201150 0.00000 -8.09498830e-01 -1.47135032e+00 3.73625825e-01 2.31200327e+02 6.35898255e+00 1.29333749e+02 -4.96530173e+00 3.30459209e+00 1.37537533e+02 -4.1229 -0.0007 -0.0001 0.0007 2.2836 10.7718 23.0314 25.3758 55.6026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9009 25.2668 55.5433 59.0002 66.9634 86.4641 89.7276 98.9053 107.2096 108.9990 124.4891 132.2400 146.8499 170.9543 176.4827 203.2915 211.2996 231.3233 248.7178 259.6487 275.9429 289.7822 313.2141 345.2286 354.0111 370.4233 413.5814 436.6070 510.2798 544.8433 556.5625 608.6032 623.5632 661.7615 679.3690 692.2913 693.7296 733.6886 778.4625 838.0164 856.3689 887.7128 898.3735 904.8736 919.7452 945.6802 982.5908 993.7267 1008.3721 1021.7407 1070.8393 1097.3431 1099.7437 1118.2598 1119.3667 1121.4879 1126.3874 1143.1265 1154.2057 1171.5464 1186.5778 1196.1682 1210.4406 1219.6096 1258.2031 1273.6091 1291.5474 1303.1862 1336.1987 1348.7280 1361.5557 1372.0501 1425.8148 1426.8340 1449.2988 1452.5526 1458.3428 1462.1257 1468.9691 1471.5614 1473.5773 1499.6307 1533.5665 1603.8370 1608.2579 1659.8660 1691.1821 2960.1042 2972.5496 2989.4025 2994.4444 2996.7675 3006.5217 3007.7542 3011.8565 3033.3667 3057.4385 3077.0084 3095.3423 3110.2954 3133.6990 3151.2377 3276.6500 3426.3960 3565.9795 5.3213 5.1654 5.9520 3.9650 4.9427 1.8924 4.2310 1.2645 2.6879 2.6511 3.1025 3.2142 2.8646 3.9532 4.3518 3.6703 3.5468 1.1752 3.5621 3.9687 3.2132 5.0899 4.3380 4.8861 4.1416 3.6276 5.0542 2.5299 3.5448 4.1996 4.7574 1.5898 2.2420 4.9842 5.3801 10.8013 9.6426 1.4834 1.2484 2.3852 1.8640 3.4697 1.9700 5.8579 2.4173 2.0255 5.1930 4.5748 2.5104 2.9010 3.4659 4.2148 3.1211 1.4322 2.0505 1.3141 2.4428 1.4736 1.5272 1.2484 2.3575 2.2714 1.4636 1.2234 1.3715 1.1771 1.3741 1.2743 1.3380 1.4723 1.3202 1.3962 1.1589 1.1481 1.0502 1.0492 1.0830 1.0751 1.0584 1.0547 1.0891 1.8050 1.5229 7.0622 9.0686 9.4986 9.5401 1.0828 1.0632 1.0621 1.0887 1.0298 1.0296 1.0824 1.0681 1.0998 1.0983 1.1004 1.1044 1.1051 1.1041 1.1049 1.0810 1.0761 1.0667 0.0016 0.0019 0.0108 0.0081 0.0131 0.0083 0.0201 0.0073 0.0182 0.0186 0.0283 0.0331 0.0364 0.0681 0.0799 0.0894 0.0933 0.0371 0.1298 0.1576 0.1442 0.2518 0.2507 0.3431 0.3058 0.2933 0.5094 0.2841 0.5438 0.7345 0.8683 0.3470 0.5136 1.2860 1.4630 3.0500 2.7342 0.4705 0.4457 0.9869 0.8054 1.6110 0.9367 2.8260 1.2048 1.0673 2.9540 2.6617 1.5040 1.7844 2.3416 2.9903 2.2241 1.0552 1.5138 0.9738 1.8260 1.1346 1.1987 1.0096 1.9557 1.9148 1.2634 1.0722 1.2793 1.1250 1.3505 1.2750 1.4075 1.5780 1.4419 1.5486 1.3881 1.3771 1.2996 1.3042 1.3570 1.3542 1.3456 1.3456 1.3933 2.3917 2.1103 10.7032 13.8197 15.4190 16.0762 5.5899 5.5352 5.5924 5.7518 5.4489 5.4834 5.7694 5.7083 5.9621 6.0491 6.1386 6.2343 6.2990 6.3882 6.4644 6.8383 7.4437 7.9917 4.6361 1.5540 4.9527 0.1831 2.0379 4.5707 7.5682 0.2035 2.6928 13.0910 2.8486 1.5107 1.7526 3.0140 4.3753 6.3574 18.4007 125.2732 29.0434 2.7467 10.5502 31.3525 3.9936 12.7906 1.4895 3.3523 2.0945 15.3604 1.7419 1.3069 3.5218 46.3540 41.1460 21.9750 7.1062 33.2583 14.9242 4.8053 172.5179 24.3530 25.7061 40.6842 29.2278 6.3170 20.2862 34.5233 136.0973 177.6919 1.3769 46.5226 11.9936 17.5550 21.4113 3.3856 3.0600 1.3879 18.7990 95.7874 97.8766 23.8739 68.6128 635.2356 63.5681 44.4096 25.1465 2.2759 56.9381 3.1846 2.1254 10.9981 15.6632 4.2975 11.1913 18.2868 11.4597 11.1461 16.2446 19.4894 34.9576 8.2761 10.7174 207.9639 191.6709 4.3619 11.8008 274.5828 382.6319 12.5105 15.7394 78.4268 36.1837 55.3089 43.4680 14.3460 30.3799 5.9711 32.2930 27.5160 31.1460 23.4189 21.1343 17.0525 207.1736 11.5639 11.9109 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 0.04 -0.06 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