Gaussian 09 GINC-KIMIK2069 CBGUSER 000187278 EM64L-G09RevD.01 12-Oct-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 184.10789999999997 0 1 AuxInfo=1/0/N:14,12,9,11,7,8,6,13,10,5,4,2,1,3/CRV:8.3,10.2,12.1,14.1/rA:32OO1O1NN2CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s8;s1s7;s9;s10;s2s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10687.inp" -scrdir="/scratch/" chk=000187278.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 000187278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 29 13 5 5 6 8 7 15 16 10 17 18 9 19 20 11 21 22 12 23 13 24 25 26 27 28 14 30 31 32 1.4433 0.9742 1.2092 1.2033 1.3322 1.4918 1.4934 1.533 1.1161 1.113 1.5382 1.1085 1.1145 1.5344 1.1098 1.1169 1.5297 1.116 1.1099 1.5229 1.1144 1.5181 1.1101 1.1083 1.101 1.0925 1.0978 1.5023 1.099 1.0957 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 3 4 4 4 7 7 15 6 6 6 10 10 17 4 4 4 9 9 19 8 8 8 11 11 21 1 1 1 7 7 12 9 9 9 13 13 24 10 10 10 26 26 27 2 2 11 13 13 13 30 30 31 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 29 6 8 8 4 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 7 12 23 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 11 14 14 30 31 32 31 32 32 111.4128 117.1313 124.5918 118.1402 118.5986 111.4379 108.8906 108.6221 110.1977 110.6581 106.9037 111.6976 109.9941 110.5803 109.8115 109.8064 104.7237 111.226 109.2956 108.0848 111.0298 110.1357 106.9303 111.3094 110.4376 110.1189 109.8583 109.8409 105.096 109.0791 103.5925 107.39 114.0071 110.8586 111.4404 111.3645 110.6835 110.2883 108.265 110.6104 105.4506 109.9491 112.2973 111.5588 108.1596 105.945 108.6773 122.6053 122.1212 115.2706 111.1314 112.9221 110.9795 107.3885 106.5862 107.5327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 29 29 29 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 7 7 7 23 23 23 9 9 24 24 25 25 2 2 2 11 11 11 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 12 23 3 3 7 15 16 7 15 16 9 19 20 9 19 20 10 17 18 10 17 18 10 17 18 1 12 23 1 12 23 1 12 23 11 21 22 11 21 22 11 21 22 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 2 14 2 14 2 14 30 31 32 30 31 32 53.4025 175.1738 -66.8047 177.2565 1.5978 -93.985 27.7778 143.8563 81.9626 -156.2746 -40.1961 92.5022 -144.5509 -28.5169 -83.1163 39.8307 155.8647 177.4645 55.2598 -59.9236 56.4624 -65.7423 179.0744 -61.5595 176.2358 61.0525 -176.7189 68.0502 -58.6706 -54.4095 -169.6404 63.6388 60.2281 -55.0029 178.2763 -177.5981 60.0935 -55.5328 60.4566 -61.8518 -177.4781 -57.7896 179.902 64.2756 -170.0661 -49.5746 66.7314 -47.4238 73.0676 -170.6263 67.7078 -171.8007 -55.4946 47.9666 168.4438 -69.2683 166.3796 -73.1432 49.1447 -67.203 53.2743 175.5621 19.8154 -160.7897 -102.0885 77.3064 142.8337 -37.7714 -105.9876 133.262 12.4348 74.6144 -46.1361 -166.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6564 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00206 0.00260 0.00298 0.00339 0.00388 0.00435 0.00585 0.00594 0.00802 0.01073 0.02665 0.03513 0.03641 0.03815 0.03978 0.04177 0.04554 0.04765 0.04815 0.04914 0.04965 0.05272 0.05374 0.05421 0.05555 0.05828 0.07108 0.07336 0.07578 0.08124 0.08242 0.09432 0.09607 0.09863 0.11999 0.12349 0.12671 0.13025 0.13081 0.15647 0.15787 0.15962 0.16012 0.16024 0.16357 0.16459 0.17006 0.19669 0.21468 0.21841 0.21957 0.22618 0.23353 0.24872 0.24943 0.25610 0.26386 0.28640 0.28731 0.29236 0.29710 0.30222 0.30770 0.31913 0.31991 0.32078 0.32128 0.32146 0.32265 0.32458 0.32591 0.32618 0.32680 0.32762 0.32791 0.33500 0.33579 0.33804 0.33897 0.33951 0.34184 0.34734 0.35305 0.42115 0.43565 0.52391 0.58049 0.79661 0.99927 RFO step: Lambda=-1.36458836D-08. 1 2 3 0.00121410 0.00000127 0.00000000 0.00000097 0.00000002 0.00000002 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 A52 A53 A54 A55 A56 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 D70 D71 D72 D73 D74 2.79269 1.87339 2.37948 2.43865 2.61983 2.78360 2.79606 2.92395 2.08970 2.09233 2.92486 2.09597 2.09188 2.92445 2.08954 2.09308 2.91004 2.08585 2.08680 2.89707 2.10545 2.89961 2.10297 2.09519 2.08431 2.08720 2.08779 2.88020 2.09372 2.08862 2.08083 1.90654 2.01291 2.12205 2.14778 1.99398 1.98309 1.84550 1.90290 1.92510 1.91856 1.88514 1.96341 1.89384 1.93689 1.90531 1.88748 1.87471 1.97635 1.87954 1.86253 1.93557 1.90628 1.90095 1.93894 1.93333 1.90514 1.90836 1.90971 1.86686 1.91995 1.83196 1.91319 1.99194 1.89507 1.91040 1.98117 1.93001 1.94111 1.86208 1.90188 1.84069 1.91104 1.94725 1.92550 1.88908 1.88650 1.90312 2.12602 2.12557 2.03160 1.90547 1.94685 1.92724 1.86758 1.89239 1.92252 0.99984 -3.13302 -1.08275 -3.13455 -0.02419 -2.01401 0.09976 2.12283 1.15933 -3.01008 -0.98702 1.44246 -2.69421 -0.65544 -1.73282 0.41370 2.45247 2.98920 0.87930 -1.17663 0.92063 -1.18927 3.03799 -1.15625 3.01703 0.96110 -3.12337 1.10631 -1.02975 -1.02006 -3.07356 1.07356 1.01449 -1.03902 3.10810 -3.03540 1.12314 -0.92800 1.13255 -0.99208 -3.04323 -0.96260 -3.08724 1.14481 -3.01825 -0.92627 1.11275 -0.87911 1.21287 -3.03130 1.16022 -3.03097 -0.99196 0.93043 3.02126 -1.14370 3.03379 -1.15858 0.95965 -1.12174 0.96909 3.08732 0.27387 -2.86745 -1.85631 1.28555 2.44740 -0.69392 -1.78695 2.43593 0.29200 1.35437 -0.70594 -2.84986 -0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00006 -0.00002 0.00007 0.00000 0.00006 -0.00011 0.00000 -0.00045 -0.00046 -0.00043 -0.00019 -0.00023 -0.00011 -0.00018 -0.00013 -0.00006 -0.00013 -0.00008 0.00034 0.00045 0.00039 0.00029 0.00040 0.00034 -0.00062 -0.00054 -0.00061 -0.00060 -0.00052 -0.00059 -0.00056 -0.00048 -0.00056 0.00035 0.00029 0.00038 0.00024 0.00018 0.00027 0.00030 0.00025 0.00034 0.00035 0.00032 0.00031 0.00027 0.00024 0.00023 0.00023 0.00020 0.00019 0.00094 0.00104 0.00107 0.00103 0.00114 0.00117 0.00100 0.00110 0.00113 0.00074 0.00084 0.00079 0.00083 0.00094 0.00089 0.00071 0.00081 0.00076 -0.00098 -0.00084 -0.00112 -0.00098 -0.00104 -0.00089 0.00119 0.00110 0.00105 0.00105 0.00095 0.00090 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00001 0.00001 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-0.00041 -0.00030 -0.00035 -0.00024 0.00075 0.00075 0.00069 0.00064 0.00065 0.00059 -0.00005 0.00002 0.00003 0.00001 -0.00009 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00007 0.00001 0.00000 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00005 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00007 0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00010 0.00002 0.00009 -0.00007 0.00004 0.00002 0.00000 -0.00001 -0.00011 0.00006 0.00003 0.00003 0.00002 0.00012 -0.00006 -0.00006 0.00000 -0.00002 0.00009 -0.00006 0.00003 -0.00002 -0.00005 0.00002 0.00007 0.00010 0.00004 0.00002 -0.00018 -0.00006 0.00008 0.00002 -0.00014 0.00000 0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00008 0.00007 0.00001 0.00008 -0.00013 0.00004 -0.00054 -0.00055 -0.00055 -0.00027 -0.00028 -0.00018 -0.00018 -0.00018 -0.00016 -0.00016 -0.00017 0.00034 0.00041 0.00038 0.00033 0.00039 0.00037 -0.00045 -0.00032 -0.00041 -0.00048 -0.00035 -0.00044 -0.00045 -0.00032 -0.00041 0.00030 0.00032 0.00036 0.00021 0.00024 0.00027 0.00022 0.00025 0.00028 0.00020 0.00019 0.00018 0.00017 0.00015 0.00015 0.00008 0.00007 0.00006 0.00143 0.00157 0.00159 0.00155 0.00169 0.00171 0.00149 0.00163 0.00164 0.00071 0.00077 0.00074 0.00078 0.00084 0.00080 0.00070 0.00076 0.00073 -0.00135 -0.00110 -0.00153 -0.00128 -0.00139 -0.00114 0.00194 0.00185 0.00174 0.00169 0.00160 0.00149 2.79264 1.87341 2.37951 2.43865 2.61973 2.78355 2.79609 2.92394 2.08972 2.09232 2.92492 2.09598 2.09188 2.92436 2.08955 2.09307 2.91005 2.08585 2.08682 2.89708 2.10545 2.89969 2.10296 2.09520 2.08431 2.08720 2.08782 2.88026 2.09374 2.08860 2.08085 1.90649 2.01293 2.12208 2.14773 1.99396 1.98316 1.84551 1.90287 1.92506 1.91854 1.88515 1.96331 1.89386 1.93698 1.90524 1.88752 1.87473 1.97636 1.87953 1.86242 1.93563 1.90630 1.90098 1.93896 1.93344 1.90508 1.90830 1.90971 1.86683 1.92004 1.83190 1.91322 1.99192 1.89502 1.91041 1.98124 1.93010 1.94115 1.86210 1.90169 1.84064 1.91112 1.94727 1.92536 1.88907 1.88652 1.90315 2.12609 2.12556 2.03153 1.90539 1.94692 1.92725 1.86766 1.89226 1.92257 0.99930 -3.13357 -1.08330 -3.13482 -0.02448 -2.01418 0.09958 2.12265 1.15917 -3.01025 -0.98719 1.44280 -2.69380 -0.65506 -1.73249 0.41410 2.45283 2.98874 0.87898 -1.17704 0.92015 -1.18962 3.03755 -1.15671 3.01671 0.96070 -3.12307 1.10664 -1.02940 -1.01985 -3.07332 1.07383 1.01471 -1.03877 3.10838 -3.03520 1.12333 -0.92782 1.13273 -0.99193 -3.04308 -0.96251 -3.08717 1.14487 -3.01682 -0.92470 1.11434 -0.87756 1.21456 -3.02959 1.16171 -3.02935 -0.99031 0.93115 3.02203 -1.14296 3.03456 -1.15774 0.96045 -1.12103 0.96985 3.08804 0.27252 -2.86855 -1.85784 1.28427 2.44601 -0.69506 -1.78501 2.43778 0.29374 1.35606 -0.70434 -2.84837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.006292 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.472302e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 29 13 5 5 6 8 7 15 16 10 17 18 9 19 20 11 21 22 12 23 13 24 25 26 27 28 14 30 31 32 1.4778 0.9914 1.2592 1.2905 1.3864 1.473 1.4796 1.5473 1.1058 1.1072 1.5478 1.1091 1.107 1.5476 1.1057 1.1076 1.5399 1.1038 1.1043 1.5331 1.1142 1.5344 1.1128 1.1087 1.103 1.1045 1.1048 1.5241 1.108 1.1052 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 3 4 4 4 7 7 15 6 6 6 10 10 17 4 4 4 9 9 19 8 8 8 11 11 21 1 1 1 7 7 12 9 9 9 13 13 24 10 10 10 26 26 27 2 2 11 13 13 13 30 30 31 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 29 6 8 8 4 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 7 12 23 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 11 14 14 30 31 32 31 32 32 109.2367 115.3312 121.5845 123.0587 114.2468 113.6225 105.7394 109.0281 110.3003 109.9256 108.0108 112.4953 108.5091 110.9758 109.1662 108.1448 107.413 113.2368 107.6896 106.7154 110.9 109.2216 108.9167 111.0933 110.7714 109.1565 109.3411 109.4183 106.9629 110.0051 104.9636 109.6175 114.1297 108.5797 109.4576 113.5128 110.5812 111.2175 106.6895 108.9694 105.4638 109.4947 111.569 110.3228 108.2362 108.0887 109.0407 121.8119 121.7862 116.4019 109.1752 111.5462 110.4225 107.0045 108.4259 110.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 29 29 29 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 7 7 7 23 23 23 9 9 24 24 25 25 2 2 2 11 11 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 10 10 10 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 7 12 23 3 3 7 15 16 7 15 16 9 19 20 9 19 20 10 17 18 10 17 18 10 17 18 1 12 23 1 12 23 1 12 23 11 21 22 11 21 22 11 21 22 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 2 14 2 14 2 14 30 31 32 30 31 57.2865 -179.509 -62.0373 -179.5967 -1.3862 -115.394 5.716 121.629 66.4249 -172.4651 -56.5521 82.647 -154.3667 -37.5539 -99.283 23.7034 140.5161 171.2683 50.38 -67.416 52.7483 -68.14 174.064 -66.2485 172.8632 55.0672 -178.9558 63.3871 -59.0005 -58.445 -176.1021 61.5103 58.1258 -59.5312 178.0811 -173.9159 64.3514 -53.1705 64.8905 -56.8423 -174.3641 -55.1528 -176.8856 65.5926 -172.9331 -53.0711 63.7558 -50.3694 69.4926 -173.6805 66.476 -173.662 -56.8351 53.3098 173.1052 -65.5291 173.8231 -66.3815 54.9841 -64.2708 55.5246 176.8902 15.6916 -164.2929 -106.3589 73.6566 140.2256 -39.7589 -102.3849 139.5682 16.7306 77.5995 -40.4473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:14,12,9,11,7,8,6,13,10,5,4,2,1,3/CRV:8.3,10.2,12.1,14.1/rA:32OO1O1NN2CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s8;s1s7;s9;s10;s2s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.825328 0.000000 6.598768 6.064521 0.000000 4.926543 5.143212 2.181174 0.000000 5.576963 5.955873 1.203323 1.332225 0.000000 3.795861 5.526410 3.518712 1.491779 2.410985 0.000000 2.429127 4.867139 4.304430 2.499437 3.278808 1.533001 0.000000 5.615867 4.268824 2.761657 1.493392 2.502811 2.560671 3.292814 0.000000 5.313343 2.788003 3.497639 2.498795 3.354868 3.301740 3.327278 1.534433 0.000000 1.443310 5.885165 5.712400 3.865534 4.600528 2.541618 1.538219 4.675991 4.738973 0.000000 6.509928 2.396926 4.608765 3.854266 4.695539 4.671069 4.722269 2.529914 1.529705 6.018711 0.000000 2.331394 6.124837 6.599213 4.516697 5.506607 3.147383 2.567364 5.019766 5.159312 1.522872 6.193501 0.000000 6.632137 1.209239 5.757538 5.012423 5.816463 5.639414 5.299675 3.872376 2.517259 6.462100 1.518096 6.638760 0.000000 8.091262 2.377224 6.836326 6.331793 7.065593 7.065124 6.797675 5.074339 3.861465 7.952376 2.551249 8.058427 1.502340 0.000000 4.082700 6.587370 3.713287 2.132894 2.521956 1.116114 2.185700 3.454859 4.320972 2.769669 5.719042 3.505099 6.715503 8.136599 0.000000 4.149471 5.683289 4.254687 2.127064 3.250119 1.112951 2.189197 2.689777 3.559746 2.816242 4.693086 2.837797 5.716061 7.087487 1.790735 0.000000 2.642729 5.001525 4.017448 2.720822 3.077684 2.177395 1.108531 3.665742 3.536721 2.179636 5.011134 3.506566 5.494080 6.975475 2.561983 3.105830 0.000000 2.690810 3.817181 4.576012 2.768666 3.738835 2.189369 1.114491 3.036079 2.656355 2.184030 3.896214 2.791050 4.307289 5.805947 3.115764 2.547877 1.760378 0.000000 5.736466 4.573149 3.712005 2.134766 3.319255 2.698854 3.547376 1.109808 2.192797 4.697430 2.800229 4.699429 4.144950 5.288649 3.614395 2.352608 4.197625 3.245120 0.000000 6.676007 4.841980 2.445116 2.124412 2.650513 3.446275 4.311626 1.116864 2.186726 5.721591 2.768051 6.097626 4.222750 5.194753 4.162949 3.595946 4.550142 4.114372 1.789124 0.000000 4.346422 2.490241 4.190822 2.766779 3.766130 3.047204 2.648712 2.189935 1.115989 3.910044 2.178356 4.283583 2.674542 4.161372 4.121626 3.269358 2.987497 1.741010 2.556953 3.117030 0.000000 5.484750 2.978371 3.106274 2.723644 3.158871 3.682569 3.562664 2.181294 1.109923 5.049573 2.173583 5.743554 2.831596 4.086799 4.565195 4.216217 3.417298 3.032125 3.110164 2.555428 1.767073 0.000000 2.070407 6.889442 5.842180 4.170456 4.669789 2.798177 2.197466 5.234683 5.505050 1.114439 6.871887 2.191310 7.422294 8.920382 2.560187 3.175872 2.558751 3.116951 5.297471 6.194707 4.800249 5.726811 0.000000 6.732330 2.989485 5.174267 4.130837 5.148438 4.779408 4.978161 2.710011 2.184451 6.131643 1.110080 6.040424 2.143180 2.935021 5.841915 4.538799 5.480988 4.152561 2.520043 2.992299 2.615224 3.098075 7.004110 0.000000 7.435502 3.217279 4.445097 4.189384 4.805566 5.260747 5.494701 2.838852 2.178108 6.881938 1.108333 7.137089 2.171998 2.682193 6.225836 5.342097 5.677812 4.786901 3.241838 2.621495 3.097412 2.487671 7.653215 1.765283 0.000000 2.470266 6.900674 7.628534 5.583684 6.512982 4.181863 3.499188 6.116859 6.190490 2.162253 7.186499 1.100963 7.512170 8.908768 4.399941 3.896002 4.304326 3.730024 5.784381 7.197747 5.258178 6.742117 2.575299 7.019937 8.163492 0.000000 3.309302 6.659620 6.483980 4.368460 5.377872 2.976325 2.956785 4.891607 5.337625 2.185246 6.347239 1.092537 7.003187 8.392868 3.201896 2.386802 3.969542 3.305960 4.421084 5.896039 4.623773 6.010475 2.518266 6.074660 7.214737 1.776379 0.000000 2.669956 5.322002 6.707533 4.592204 5.721355 3.438141 2.766405 4.771769 4.697372 2.180089 5.533644 1.097756 5.848240 7.213005 4.079165 3.025923 3.747863 2.533406 4.380094 5.873035 3.748262 5.384987 3.110610 5.314926 6.545450 1.755341 1.779565 0.000000 0.974164 5.866696 6.373850 4.964771 5.413844 4.007770 2.581062 5.748464 5.362083 2.014639 6.630416 3.215737 6.707552 8.162353 4.225116 4.584942 2.364533 2.914600 6.047484 6.746022 4.468813 5.332983 2.395694 7.003520 7.487024 3.415119 4.116978 3.545172 0.000000 8.671405 3.022811 6.700608 6.554163 7.103811 7.461424 7.253606 5.337084 4.164159 8.518255 2.945168 8.773447 2.157635 1.099035 8.481875 7.598310 7.296505 6.338291 5.718414 5.272368 4.654143 4.145305 9.426075 3.541068 2.695411 9.663783 9.094936 8.001484 8.639932 0.000000 8.638520 3.177965 7.186303 6.607756 7.420742 7.344279 7.246361 5.225557 4.248375 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3.235408 2.509231 3.081189 5.184102 6.118227 5.113147 5.921817 0.000000 6.833028 3.043483 4.976106 4.171264 5.143411 4.988720 5.013895 2.748284 2.194231 6.391025 1.112844 6.746177 2.138599 2.930982 6.004760 5.060180 5.169111 4.257411 2.597911 2.999400 2.585467 3.099813 7.181456 0.000000 7.777761 3.242703 4.111359 4.178787 4.704582 5.389681 5.689700 2.841452 2.199198 7.203691 1.108725 7.761207 2.165573 2.716672 6.224198 5.652828 5.621981 5.211490 3.276333 2.583641 3.100625 2.510686 7.799160 1.767951 0.000000 2.560546 8.519365 7.711550 5.593019 6.497348 4.157642 3.523790 6.315606 6.915926 2.166889 8.038214 1.102970 8.825315 10.224103 4.278315 3.906807 4.330734 3.780598 5.833804 7.242554 6.264010 7.486911 2.529737 7.781046 8.835181 0.000000 3.375020 8.064439 6.394802 4.298804 5.197805 2.887028 2.915824 5.071338 5.986762 2.194347 7.118182 1.104499 8.149868 9.514478 3.028843 2.352681 3.917705 3.274350 4.580572 5.859505 5.584534 6.571763 2.504843 6.861792 7.759366 1.788550 0.000000 2.677453 7.202775 6.942400 4.701943 5.867441 3.466768 2.808762 5.062699 5.633805 2.178852 6.565396 1.104813 7.379220 8.700508 4.035834 3.047626 3.803436 2.585313 4.401709 6.009627 5.002936 6.382998 3.095976 6.174496 7.383957 1.787138 1.799090 0.000000 0.991358 6.353384 6.767052 5.037893 5.752686 4.082001 2.639555 5.692934 5.533329 2.032772 6.761906 3.268562 7.069334 8.552621 4.296204 4.657036 2.443955 2.947666 5.669817 6.758440 4.613005 5.782661 2.408788 6.889386 7.686905 3.486866 4.161911 3.585858 0.000000 9.420636 3.038156 6.340283 6.635612 7.049281 7.775273 7.722624 5.406698 4.254629 9.187455 2.995497 9.890629 2.158672 1.107951 8.602807 8.158743 7.427601 7.139683 5.809435 5.287780 4.746243 4.252262 9.833864 3.551988 2.740491 10.897537 10.087307 9.426861 9.162328 0.000000 9.074845 3.256178 6.826147 6.615129 7.330960 7.577465 7.479217 5.219144 4.269123 8.858646 2.760366 9.318670 2.186750 1.105249 8.541056 7.746823 7.416118 6.706636 5.275315 5.198351 4.635772 4.703650 9.650292 2.707272 2.759576 10.310111 9.525189 8.691510 8.984815 1.779148 0.000000 9.081938 2.590033 7.426512 7.259420 7.899176 8.155204 7.782951 6.038291 4.737955 9.108887 3.518789 9.776623 2.169494 1.101126 9.069869 8.512180 7.504378 7.040107 6.235235 6.207684 4.839546 4.945971 9.876605 3.786862 3.783897 10.698843 10.145934 9.194230 8.828551 1.791998 1.809039 0.000000 0.7432382 0.2918319 0.2292667 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= 173 173 173 173 174 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 7260 NPrTT= 36394 LenC2= 6475 LenP2D= 21092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.28D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.582171196260 -687.478241262854 0.103929933406 -687.787825294851 -0.309584031998 -687.520107333087 0.267717961764 -687.931572277070 -0.411464943983 -687.955186954195 -0.023614677125 -687.959569987741 -0.004383033546 -687.959901769437 -0.000331781696 -687.959910373381 -0.000008603944 -687.959914686637 -0.000004313257 -687.960175282091 -0.000260595454 -687.960175502882 -0.000000220791 -687.960175460189 0.000000042692 -687.960175525795 -0.000000065605 -687.960175541184 -0.000000015390 -687.960175542014 -0.000000000830 -687.960175542074 -0.000000000060 -687.960175542103 -0.000000000029 -687.960175542 18 6.854921235730e+02 -3.448098351312e+03 1.154235721687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35857620e-01 -6.77364564e-01 1.20515597e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002959760 -0.022279176 -0.011232676 0.043247659 -0.029023336 -0.054986150 -0.101039168 0.059541559 0.001241784 0.002107531 -0.047826821 0.025884306 0.107662482 -0.021373825 -0.015648726 -0.001262797 0.011682490 0.003245159 -0.001085829 -0.004248707 -0.000682017 -0.003669958 0.009555839 0.002834583 0.004506215 -0.004050455 -0.005103139 -0.001162119 0.001283152 -0.000751922 0.003642281 0.008647226 0.003216097 0.004421059 -0.003814761 0.003658448 -0.039473343 0.023113576 0.048720724 -0.014625379 -0.010810036 -0.004959214 -0.007558615 -0.000890926 -0.001323768 -0.002309185 0.003153488 -0.004139957 0.002388170 0.003780913 0.001159930 0.010880507 -0.000003740 0.000857910 0.002058731 0.001202239 -0.003068630 0.004852245 -0.001850293 -0.003939146 -0.009770437 0.004219541 0.004994529 -0.000185082 -0.000052168 0.002948592 -0.002036670 0.002610598 0.007013304 0.000032748 -0.001673901 0.000202292 -0.001591522 -0.001839734 -0.000435808 0.003053599 0.001460937 -0.000967510 0.001603274 0.003146415 0.007349867 -0.005755188 -0.000102128 -0.001228308 -0.002452139 0.009709802 -0.010429182 -0.001378925 0.006053025 0.000083850 0.000137739 0.001741949 0.007252030 0.001802357 -0.001062741 -0.001767254 0.107662482 0.020822447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.984593251153 -687.984609285690 -0.000016034537 -687.984607696354 0.000001589336 -687.984609472270 -0.000001775916 -687.984609484903 -0.000000012633 -687.984609498437 -0.000000013534 -687.984609498991 -0.000000000555 -687.984609499032 -0.000000000041 -687.984609499044 -0.000000000011 -687.984609499 9 6.847524884355e+02 -3.406328275669e+03 1.133866715327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770383 -18.763634 -18.762703 -14.104839 -14.068164 -10.000560 -9.963652 -9.954105 -9.949539 -9.920728 -9.914184 -9.909035 -9.908142 -9.892692 -1.033557 -0.959397 -0.930113 -0.879453 -0.743980 -0.732269 -0.698593 -0.675492 -0.661706 -0.615193 -0.578626 -0.534769 -0.521024 -0.482607 -0.471735 -0.458774 -0.453520 -0.434467 -0.429641 -0.421081 -0.403404 -0.396779 -0.392364 -0.389520 -0.368646 -0.362856 -0.352502 -0.347044 -0.344808 -0.335593 -0.328211 -0.321189 -0.317381 -0.312713 -0.312113 -0.303415 -0.283008 -0.232218 -0.219752 -0.208447 -0.182795 -0.087562 -0.070728 0.037395 0.061939 0.064986 0.067899 0.079092 0.090777 0.098171 0.103702 0.107022 0.118446 0.121394 0.127448 0.131163 0.132497 0.144599 0.146668 0.149422 0.162499 0.169137 0.172479 0.177282 0.179310 0.189087 0.195220 0.209260 0.216443 0.221390 0.226234 0.235764 0.243703 0.248538 0.255433 0.265688 0.273899 0.279097 0.285791 0.302004 0.308370 0.313789 0.331939 0.339256 0.347860 0.363430 0.379070 0.391468 0.401570 0.406769 0.415482 0.422951 0.434110 0.440541 0.447600 0.453694 0.465364 0.482316 0.493746 0.515782 0.536948 0.543016 0.573127 0.608357 0.652466 0.656367 0.677387 0.703597 0.724750 0.752892 0.764331 0.785687 0.798735 0.807181 0.822191 0.840792 0.867263 0.874326 0.881254 0.903066 0.918194 0.931447 0.952353 0.979003 1.006162 1.018111 1.036941 1.050508 1.056870 1.064497 1.078112 1.083994 1.102353 1.108464 1.140082 1.144446 1.193903 1.203348 1.234271 1.260214 1.282334 1.309703 1.352789 1.429239 1.470661 1.617244 1.658096 1.671654 22.397462 22.450554 22.517624 22.561311 22.605522 22.611218 22.629507 22.636927 22.666582 31.319957 31.458327 41.489277 41.499657 41.514513 29.117491 29.117237 29.118661 22.049499 22.045217 15.957706 15.961356 15.957994 15.957940 15.956068 15.956648 15.957333 15.954816 15.956103 2.426322 2.640239 2.513745 2.171533 1.447690 1.599715 1.575922 1.695217 1.526850 1.602163 1.516697 1.542333 1.460389 1.513597 1.551623 1.180384 1.505474 1.573166 1.235186 1.248622 1.362871 1.357333 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0.24991 0.50987 0.24178 0.51648 0.29451 0.50550 0.26370 0.50822 0.25062 0.50786 0.24737 0.51113 0.27797 0.50835 0.26903 0.49017 0.17474 0.50140 0.25430 0.50641 0.26099 0.50517 0.23668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.442565 -0.209460 -0.286543 -0.058452 0.041421 -0.402090 -0.372571 -0.409750 -0.346339 -0.033103 -0.491569 -0.703064 0.227504 -0.768578 0.238651 0.233707 0.211503 0.217827 0.211216 0.246470 0.238042 0.248347 0.189012 0.230807 0.241161 0.244766 0.210898 0.222623 0.335088 0.244295 0.232599 0.258145 0.00000 -2.08251381e-01 -8.75384895e-01 1.20740272e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5293 -2.2250 3.0689 3.8274 -74.7504 -108.3007 -84.4904 8.0441 -5.7624 -9.2697 14.4301 -19.1202 4.6901 8.0441 -5.7624 -9.2697 -86.6890 -6.0900 -32.2197 -22.3555 33.2489 25.1515 17.3368 19.2719 -3.8783 1.8412 -4089.6040 -1505.6288 -505.7084 135.6304 26.0054 41.2178 -255.8162 -67.0838 -183.0576 -1012.2593 -851.3526 -316.8856 -145.4876 25.8829 -24.3625 0 -687.9846095 6.454E-9 1.13E-5 10.728442,-14.2154208,3.4869788,5.980618,-4.284212,-6.8918203 C01 [X(C9H18N2O3)] -0.2082514 -0.8753849 1.2074027 @ 0.000015252 -0.000000844 0.000016641 0.000003740 0.000004761 -0.000021793 0.000000362 -0.000009217 -0.000007818 0.000002039 0.000047578 -0.000014889 0.000006781 -0.000025226 0.000020927 -0.000008936 -0.000012164 -0.000018519 -0.000023730 0.000018093 0.000022413 -0.000027691 -0.000024823 -0.000004365 0.000031466 0.000002235 0.000018963 0.000004028 -0.000005867 -0.000015556 0.000013895 0.000011866 0.000017146 0.000007874 0.000001422 0.000001996 -0.000000856 -0.000026598 0.000004860 -0.000008001 0.000001187 0.000004986 0.000002596 0.000004307 0.000001746 -0.000001480 0.000001626 0.000002163 0.000004595 -0.000001563 -0.000004058 0.000000190 -0.000002119 -0.000001391 0.000002369 -0.000000055 0.000001386 0.000005716 0.000004535 -0.000002310 -0.000010359 -0.000002822 -0.000010558 0.000001089 0.000009560 0.000003122 0.000000455 0.000002452 0.000002736 -0.000004486 0.000002921 0.000001366 -0.000008301 -0.000004242 -0.000009351 0.000002813 0.000003167 0.000003179 -0.000000977 0.000000683 0.000000278 -0.000005082 -0.000003429 -0.000003893 -0.000007484 0.000005441 -0.000000441 -0.000001428 0.000000201 -0.000005730 0.000004417 0.000000105 -0.000000265 -0.000000868 -0.000003171 -0.000002971 184.10789999999997 AuxInfo=1/0/N:14,12,9,11,7,8,6,13,10,5,4,2,1,3/CRV:8.3,10.2,12.1,14.1/rA:32OO1O1NN2CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s8;s1s7;s9;s10;s2s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000187278 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,12,9,11,7,8,6,13,10,5,4,2,1,3/CRV:8.3,10.2,12.1,14.1/rA:32OO1O1NN2CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s8;s1s7;s9;s10;s2s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11514.inp" -scrdir="/scratch/" chk=000187278-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 000187278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000044 0.100005 0.030533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144005e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.7244593949 176 408 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,12,9,11,7,8,6,13,10,5,4,2,1,3/CRV:8.3,10.2,12.1,14.1/rA:32OO1O1NN2CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s8;s1s7;s9;s10;s2s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.700696 0.000000 6.940428 5.733126 0.000000 5.001127 5.272511 2.248714 0.000000 5.858079 5.934104 1.290476 1.386352 0.000000 3.865168 6.009738 3.574206 1.473015 2.416441 0.000000 2.478826 5.450316 4.565758 2.527933 3.509836 1.547288 0.000000 5.628980 4.361893 2.692729 1.479614 2.501989 2.595543 3.248409 0.000000 5.671385 2.853048 3.248960 2.528032 3.304306 3.533570 3.587138 1.547550 0.000000 1.477830 6.755182 5.903758 3.890084 4.728842 2.573374 1.547767 4.720703 5.117522 0.000000 6.852836 2.444756 4.305292 3.874202 4.628240 4.890304 4.931016 2.545899 1.539928 6.408831 0.000000 2.388355 7.625641 6.710320 4.546403 5.529654 3.140491 2.585711 5.220924 5.872904 1.533061 6.994143 0.000000 7.294372 1.259166 5.419997 5.096755 5.774919 6.009841 5.732045 3.928796 2.571218 7.137644 1.534410 7.852808 0.000000 8.757929 2.435225 6.509610 6.421329 7.036179 7.411466 7.214434 5.141565 3.944387 8.615153 2.599471 9.246978 1.524138 0.000000 4.144871 6.854491 3.661588 2.067930 2.376439 1.105823 2.191847 3.456100 4.383677 2.773308 5.808767 3.421773 6.907775 8.320074 0.000000 4.218652 6.552247 4.214044 2.111674 3.151581 1.107211 2.188084 2.859736 4.038799 2.874666 5.186619 2.859707 6.417574 7.735321 1.790505 0.000000 2.710625 5.025651 4.339050 2.704730 3.388776 2.171153 1.109140 3.459498 3.427339 2.180134 4.862835 3.524844 5.473290 6.993382 2.565512 3.089645 0.000000 2.691272 4.830846 4.959050 2.870277 4.079913 2.201312 1.106975 3.063025 3.220662 2.165205 4.339368 2.813888 5.075988 6.514708 3.113268 2.511227 1.786180 0.000000 5.430539 4.699212 3.710251 2.099092 3.347859 2.666846 3.215072 1.105739 2.199651 4.532729 2.846539 4.735823 4.227790 5.375825 3.678487 2.535783 3.727679 2.784667 0.000000 6.699111 4.875103 2.382473 2.087766 2.627869 3.382285 4.275287 1.107609 2.179526 5.714821 2.742995 6.144714 4.219451 5.205235 4.073844 3.539918 4.457166 4.156384 1.800985 0.000000 4.782942 2.597379 4.003879 2.839568 3.773087 3.419540 3.000256 2.196544 1.103783 4.446368 2.171543 5.282560 2.744741 4.245372 4.314613 3.978073 2.781870 2.489952 2.531995 3.101817 0.000000 6.074792 2.995940 2.744797 2.730338 3.037153 3.888671 4.000743 2.176219 1.104286 5.526854 2.172911 6.473517 2.870726 4.181491 4.524913 4.592566 3.570661 3.882808 3.100006 2.540472 1.774546 0.000000 2.128600 7.449903 5.899153 4.118810 4.658969 2.797802 2.176196 5.212323 5.684455 1.114156 7.087141 2.174757 7.850168 9.351399 2.539201 3.235408 2.509231 3.081189 5.184102 6.118227 5.113146 5.921817 0.000000 6.833028 3.043483 4.976106 4.171264 5.143411 4.988720 5.013894 2.748284 2.194231 6.391025 1.112844 6.746176 2.138600 2.930982 6.004760 5.060180 5.169111 4.257411 2.597911 2.999400 2.585468 3.099813 7.181455 0.000000 7.777761 3.242703 4.111359 4.178787 4.704583 5.389681 5.689700 2.841452 2.199198 7.203691 1.108725 7.761207 2.165573 2.716672 6.224198 5.652828 5.621981 5.211490 3.276332 2.583641 3.100625 2.510686 7.799160 1.767951 0.000000 2.560546 8.519365 7.711550 5.593020 6.497348 4.157642 3.523791 6.315606 6.915926 2.166890 8.038214 1.102971 8.825316 10.224103 4.278315 3.906807 4.330735 3.780599 5.833805 7.242554 6.264010 7.486911 2.529738 7.781046 8.835181 0.000000 3.375020 8.064439 6.394802 4.298803 5.197805 2.887028 2.915824 5.071338 5.986763 2.194347 7.118182 1.104499 8.149868 9.514478 3.028842 2.352681 3.917705 3.274349 4.580572 5.859504 5.584534 6.571763 2.504843 6.861792 7.759366 1.788550 0.000000 2.677453 7.202774 6.942400 4.701942 5.867441 3.466768 2.808762 5.062698 5.633805 2.178852 6.565395 1.104813 7.379220 8.700508 4.035833 3.047625 3.803436 2.585313 4.401709 6.009626 5.002935 6.382997 3.095976 6.174495 7.383957 1.787138 1.799090 0.000000 0.991358 6.353384 6.767053 5.037894 5.752687 4.082002 2.639556 5.692935 5.533330 2.032773 6.761906 3.268562 7.069335 8.552622 4.296205 4.657036 2.443955 2.947667 5.669818 6.758440 4.613006 5.782661 2.408789 6.889387 7.686905 3.486867 4.161911 3.585859 0.000000 9.420635 3.038156 6.340282 6.635612 7.049281 7.775273 7.722623 5.406698 4.254628 9.187455 2.995496 9.890628 2.158671 1.107951 8.602807 8.158743 7.427601 7.139683 5.809434 5.287780 4.746243 4.252262 9.833864 3.551988 2.740491 10.897537 10.087306 9.426860 9.162329 0.000000 9.074845 3.256179 6.826147 6.615130 7.330960 7.577465 7.479217 5.219144 4.269123 8.858647 2.760367 9.318670 2.186751 1.105249 8.541056 7.746823 7.416119 6.706637 5.275314 5.198351 4.635773 4.703651 9.650292 2.707273 2.759576 10.310112 9.525189 8.691510 8.984816 1.779147 0.000000 9.081937 2.590033 7.426512 7.259420 7.899176 8.155204 7.782950 6.038291 4.737955 9.108887 3.518789 9.776622 2.169493 1.101125 9.069869 8.512180 7.504379 7.040107 6.235234 6.207684 4.839546 4.945972 9.876604 3.786862 3.783897 10.698843 10.145933 9.194229 8.828551 1.791999 1.809039 0.000000 C9H18N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:14,12,9,11,7,8,6,13,10,5,4,2,1,3/CRV:8.3,10.2,12.1,14.1/rA:32OO1O1NN2CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s8;s1s7;s9;s10;s2s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7432382 0.2918319 0.2292667 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= 7260 NPrTT= 36394 LenC2= 6475 LenP2D= 21092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.28D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.589260478578 -687.312677547858 0.276582930720 -687.732570768814 -0.419893220956 -687.320336088371 0.412234680442 -687.959840948716 -0.639504860344 -687.970287548723 -0.010446600007 -687.984275823664 -0.013988274941 -687.984581138784 -0.000305315120 -687.984590071972 -0.000008933188 -687.984595253754 -0.000005181783 -687.984519574348 0.000075679406 -687.984519350746 0.000000223603 -687.984519497309 -0.000000146564 -687.984519877003 -0.000000379694 -687.984519936324 -0.000000059321 -687.984519938247 -0.000000001923 -687.984519938432 -0.000000000185 -687.984519938468 -0.000000000036 -687.984519938474 -0.000000000007 -687.984519938 19 6.847529480718e+02 -3.406328987587e+03 1.133867060182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.73D+02 5.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 1.48D+02 3.41D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 4.71D-01 7.43D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 1.24D-04 1.48D-03. 46 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 9.88D-09 1.58D-05. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 1.16D-12 1.08D-07. 1 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 4.17D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.348 -7.290 124.843 0.862 -2.261 104.647 206.376 -37.841 232.144 5.768 -16.063 194.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1376.400S 2017-10-12T14:04:52.000+02:00 -18.77038 -18.76362 -18.76270 -14.10484 -14.06815 -10.00055 -9.96364 -9.95410 -9.94954 -9.92072 -9.91417 -9.90903 -9.90814 -9.89268 -1.03355 -0.95939 -0.93011 -0.87945 -0.74398 -0.73226 -0.69859 -0.67549 -0.66170 -0.61519 -0.57863 -0.53477 -0.52102 -0.48261 -0.47173 -0.45877 -0.45351 -0.43446 -0.42964 -0.42107 -0.40340 -0.39678 -0.39236 -0.38951 -0.36864 -0.36286 -0.35250 -0.34704 -0.34481 -0.33559 -0.32821 -0.32119 -0.31738 -0.31271 -0.31211 -0.30341 -0.28301 -0.23221 -0.21975 -0.20844 -0.18279 -0.08756 -0.07072 0.03740 0.06195 0.06500 0.06790 0.07909 0.09079 0.09817 0.10371 0.10703 0.11846 0.12140 0.12746 0.13116 0.13250 0.14461 0.14667 0.14943 0.16250 0.16914 0.17249 0.17729 0.17932 0.18909 0.19521 0.20926 0.21645 0.22140 0.22624 0.23578 0.24372 0.24855 0.25545 0.26570 0.27390 0.27911 0.28580 0.30204 0.30838 0.31380 0.33195 0.33929 0.34789 0.36344 0.37911 0.39146 0.40158 0.40678 0.41548 0.42296 0.43411 0.44055 0.44760 0.45371 0.46538 0.48232 0.49375 0.51580 0.53693 0.54304 0.57314 0.60838 0.65249 0.65639 0.67741 0.70361 0.72477 0.75291 0.76434 0.78569 0.79879 0.80719 0.82220 0.84079 0.86728 0.87434 0.88126 0.90307 0.91819 0.93145 0.95236 0.97901 1.00618 1.01812 1.03695 1.05051 1.05687 1.06450 1.07812 1.08400 1.10237 1.10847 1.14009 1.14445 1.19390 1.20335 1.23427 1.26022 1.28233 1.30971 1.35279 1.42924 1.47067 1.61726 1.65809 1.67165 22.39747 22.45056 22.51763 22.56131 22.60553 22.61122 22.62951 22.63694 22.66658 31.31996 31.45834 41.48928 41.49966 41.51452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.442613 -0.209525 -0.286530 -0.058405 0.041373 -0.402128 -0.372353 -0.409857 -0.346226 -0.033004 -0.491634 -0.703009 0.227634 -0.768571 0.238643 0.233705 0.211459 0.217759 0.211215 0.246498 0.238009 0.248334 0.188964 0.230804 0.241158 0.244747 0.210863 0.222575 0.335095 0.244286 0.232589 0.258147 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 O O O N N C C C C C C C C C -0.107518 -0.209525 -0.286530 -0.058405 0.041373 0.070220 0.056865 0.047856 0.140116 0.155960 -0.019672 -0.024825 0.227634 -0.033548 0.00000 -2.27113710e-01 -3.01915631e-01 1.45768415e+00 1.41348412e+02 -7.29042342e+00 1.24842542e+02 8.62354373e-01 -2.26128300e+00 1.04647156e+02 -22.5940 -10.1596 -3.1910 0.0002 0.0005 0.0007 22.9510 23.4209 26.5251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8749 23.3393 26.1815 48.3938 60.6967 84.0669 95.1145 104.1140 115.8967 118.2002 176.2813 205.0384 244.2702 255.9155 296.7948 322.1375 341.2138 367.9278 383.0786 393.0353 423.7080 460.3451 472.7726 516.5627 585.4958 669.0596 725.5265 777.0085 792.7675 805.4951 843.7104 872.4679 913.7745 939.5318 946.2215 950.8591 999.6777 1039.7292 1051.1088 1064.6278 1070.4857 1078.9367 1099.7572 1139.6615 1171.1239 1181.6573 1224.5204 1233.8054 1251.7598 1258.4180 1274.1551 1285.4731 1303.8485 1325.5728 1337.8383 1344.7550 1351.5641 1362.7453 1366.6422 1370.7000 1377.8463 1399.6200 1430.7150 1438.1416 1442.9374 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