Gaussian 09 GINC-KIMIK2029 CBGUSER 000078479 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.1017 0 1 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9730.inp" -scrdir="/scratch/" chk=000078479.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078479 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 14 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 2 2 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 6 8 18 7 9 19 10 28 29 11 30 31 6 7 12 13 14 15 16 17 10 20 21 11 22 23 24 25 26 27 1.4578 1.4562 1.0197 1.4588 1.4558 1.0196 1.4589 1.0191 1.0193 1.4588 1.0193 1.0191 1.5303 1.5299 1.0983 1.0983 1.0971 1.0968 1.0966 1.0968 1.5258 1.0972 1.0975 1.5258 1.0974 1.0975 1.0959 1.096 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 9 10 10 28 11 11 30 6 6 6 7 7 12 1 1 1 5 5 14 2 2 2 5 5 16 1 1 1 10 10 20 2 2 2 11 11 22 3 3 3 8 8 24 4 4 4 9 9 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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 8 18 18 9 19 19 28 29 29 30 31 31 7 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 110.9052 109.6532 109.9104 110.867 109.8455 109.8683 109.3519 109.6899 106.273 109.6958 109.3496 106.2643 112.9627 109.1584 109.1221 109.2771 109.393 106.7359 111.9713 109.9624 109.7722 108.8386 108.6168 107.566 110.1864 110.0692 110.3537 108.9701 109.2899 107.9248 110.1604 109.8569 110.1666 109.4412 109.3788 107.7965 110.164 110.1928 109.8126 109.6196 109.2461 107.7637 110.1709 108.7618 109.2669 110.4185 110.4631 107.7021 110.174 109.1744 108.8779 110.4707 110.3933 107.6936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 18 18 18 6 6 6 18 18 18 9 9 9 19 19 19 7 7 7 19 19 19 28 28 28 29 29 29 30 30 30 31 31 31 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 14 15 5 14 15 10 20 21 10 20 21 5 16 17 5 16 17 11 22 23 11 22 23 8 24 25 8 24 25 9 26 27 9 26 27 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 -179.5535 59.3158 -58.8342 58.8785 -62.2521 179.5978 -178.4536 60.9113 -57.6969 -57.0366 -177.6717 63.7201 179.5726 59.37 -59.6436 -58.8086 -179.0113 61.9752 -178.4494 60.4743 -58.0824 59.9452 -61.1311 -179.6877 176.9577 -61.8902 55.4273 60.7823 -178.0656 -60.7481 -60.8321 60.65 177.9711 -176.9991 -55.517 61.8042 -179.2298 -57.4521 59.3829 -57.4419 64.3358 -178.8291 58.8602 -179.3622 -62.5271 -179.3073 -58.4441 59.2733 58.9716 179.8348 -62.4478 -57.5497 63.3135 -178.9691 179.2494 59.0922 -59.9346 -59.8661 179.9766 60.9499 58.0212 -62.136 178.8372 179.2502 58.5428 -60.4622 -59.3314 179.9613 60.9563 58.5426 -62.1648 178.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 4843 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.43D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00366 0.00377 0.00425 0.00434 0.00726 0.00914 0.00920 0.00945 0.00954 0.01790 0.02474 0.02598 0.03012 0.03540 0.04299 0.04319 0.04360 0.04385 0.04394 0.04716 0.04858 0.05555 0.05564 0.05644 0.05655 0.05677 0.05750 0.08340 0.09019 0.09070 0.09129 0.09184 0.09194 0.09296 0.11760 0.11763 0.12207 0.12638 0.12694 0.12702 0.12724 0.12735 0.12773 0.15988 0.16000 0.16000 0.16235 0.21786 0.21890 0.21894 0.21897 0.21916 0.21946 0.22644 0.23140 0.24624 0.29387 0.29445 0.29740 0.29817 0.33208 0.33882 0.33886 0.33967 0.33973 0.33990 0.34020 0.34031 0.34050 0.34082 0.34108 0.34124 0.34143 0.34513 0.37074 0.37111 0.37209 0.37367 0.37469 0.40282 0.44320 0.44397 0.44453 0.44480 0.44496 0.44680 RFO step: Lambda=-3.62935004D-08. 1 2 0.00105403 0.00000074 0.00000324 0.00000323 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 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 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 2.79506 2.79502 1.94820 2.79509 2.79497 1.94819 2.79095 1.93418 1.93656 2.79094 1.93656 1.93417 2.91208 2.91212 2.10259 2.08755 2.11895 2.09537 2.09536 2.11890 2.91438 2.09726 2.11039 2.91431 2.11042 2.09729 2.09501 2.10667 2.10671 2.09501 2.00467 1.93480 1.93935 2.00463 1.93479 1.93942 2.00174 1.98870 1.95307 1.98867 2.00176 1.95313 1.96747 1.90397 1.91042 1.90395 1.91033 1.86486 1.93687 1.96768 1.88231 1.90813 1.90832 1.85805 1.93683 1.88226 1.96766 1.90835 1.90815 1.85811 1.93402 1.87992 1.98923 1.90427 1.89118 1.86257 1.93410 1.98917 1.87999 1.89131 1.90416 1.86244 1.92683 1.88048 2.00324 1.90060 1.88419 1.86563 1.92672 2.00328 1.88044 1.88411 1.90076 1.86566 -3.13771 0.99829 -1.04791 0.92941 -1.21778 3.01922 3.06138 0.97966 -1.08326 -1.00807 -3.08979 1.13048 3.13731 1.04753 -0.99869 -0.92976 -3.01955 1.21742 -3.06231 1.08213 -0.98064 1.00713 -1.13162 3.08880 -2.86182 -0.78835 1.28734 1.13851 -3.07121 -0.99552 -1.13834 0.99552 3.07126 2.86191 -1.28741 0.78833 -3.13653 -0.95538 1.07245 -1.01871 1.16244 -3.09292 1.01612 -3.08591 -1.05808 3.13691 -1.07214 0.95579 1.01908 3.09321 -1.16204 -1.01570 1.05844 3.08637 -3.13601 1.08600 -0.93349 -1.06900 -3.13017 1.13352 0.95259 -1.10858 -3.12807 3.13428 0.93182 -1.08774 -0.95425 3.12648 1.10691 1.06720 -1.13525 3.12837 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00036 0.00048 0.00034 0.00036 0.00039 0.00018 0.00019 0.00022 -0.00024 -0.00023 -0.00009 -0.00050 -0.00049 -0.00035 -0.00012 -0.00016 -0.00015 0.00013 0.00009 0.00010 -0.00050 -0.00062 -0.00054 0.00025 0.00013 0.00021 -0.00026 -0.00025 -0.00013 0.00049 0.00050 0.00062 0.00035 0.00043 0.00051 0.00029 0.00037 0.00046 0.00036 0.00044 0.00052 -0.00023 -0.00037 -0.00033 -0.00017 -0.00031 -0.00027 -0.00023 -0.00037 -0.00033 -0.00005 0.00006 -0.00008 -0.00017 -0.00006 -0.00020 -0.00007 0.00005 -0.00009 0.00026 0.00029 0.00014 0.00028 0.00031 0.00016 0.00039 0.00043 0.00027 0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00003 0.00006 0.00004 0.00004 0.00004 0.00006 -0.00008 -0.00010 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00007 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00002 -0.00001 -0.00008 0.00001 -0.00005 -0.00002 0.00003 0.00004 0.00006 -0.00001 0.00001 0.00008 -0.00006 0.00003 -0.00004 0.00007 -0.00009 -0.00004 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-0.00014 -0.00016 -0.00001 -0.00003 -0.00005 0.00001 0.00003 -0.00002 -0.00011 0.00002 -0.00006 -0.00005 -0.00008 0.00000 0.00000 -0.00004 -0.00007 -0.00001 -0.00022 -0.00004 -0.00005 -0.00022 -0.00005 -0.00012 -0.00036 -0.00027 -0.00003 -0.00024 -0.00035 -0.00006 0.00005 -0.00008 0.00004 -0.00005 0.00007 -0.00003 -0.00010 -0.00002 -0.00006 0.00007 0.00014 -0.00002 -0.00008 -0.00002 -0.00001 0.00012 0.00006 -0.00007 -0.00006 -0.00001 -0.00002 0.00006 -0.00001 0.00005 -0.00010 0.00001 -0.00005 -0.00008 0.00010 0.00013 -0.00010 0.00000 -0.00002 -0.00003 0.00005 0.00010 -0.00004 -0.00004 0.00002 0.00008 -0.00012 0.00009 0.00046 0.00046 0.00054 0.00075 0.00075 0.00082 0.00061 0.00058 0.00053 0.00033 0.00030 0.00025 -0.00032 -0.00042 -0.00031 -0.00071 -0.00080 -0.00069 -0.00027 -0.00009 -0.00023 0.00008 0.00026 0.00012 -0.00043 -0.00052 -0.00041 0.00024 0.00015 0.00026 -0.00031 -0.00027 -0.00016 0.00036 0.00040 0.00051 0.00077 0.00072 0.00082 0.00068 0.00063 0.00073 0.00062 0.00057 0.00067 -0.00092 -0.00090 -0.00089 -0.00081 -0.00080 -0.00078 -0.00078 -0.00077 -0.00075 0.00000 0.00007 -0.00005 -0.00001 0.00006 -0.00006 0.00008 0.00015 0.00003 0.00090 0.00092 0.00083 0.00078 0.00080 0.00072 0.00095 0.00097 0.00088 2.79520 2.79507 1.94823 2.79522 2.79507 1.94823 2.79110 1.93422 1.93658 2.79110 1.93657 1.93421 2.91195 2.91196 2.10258 2.08752 2.11889 2.09539 2.09539 2.11888 2.91427 2.09729 2.11033 2.91426 2.11034 2.09730 2.09501 2.10663 2.10664 2.09500 2.00445 1.93477 1.93929 2.00441 1.93474 1.93930 2.00138 1.98843 1.95304 1.98842 2.00141 1.95307 1.96752 1.90389 1.91046 1.90389 1.91041 1.86483 1.93677 1.96766 1.88224 1.90820 1.90846 1.85804 1.93676 1.88224 1.96765 1.90847 1.90821 1.85804 1.93395 1.87992 1.98921 1.90433 1.89117 1.86262 1.93400 1.98918 1.87995 1.89123 1.90426 1.86257 1.92673 1.88048 2.00322 1.90057 1.88425 1.86572 1.92669 2.00324 1.88046 1.88419 1.90064 1.86575 -3.13725 0.99875 -1.04737 0.93016 -1.21702 3.02004 3.06199 0.98023 -1.08273 -1.00774 -3.08949 1.13073 3.13699 1.04711 -0.99900 -0.93047 -3.02035 1.21672 -3.06258 1.08204 -0.98087 1.00721 -1.13136 3.08892 -2.86226 -0.78888 1.28693 1.13875 -3.07106 -0.99526 -1.13866 0.99525 3.07110 2.86227 -1.28701 0.78884 -3.13576 -0.95466 1.07327 -1.01803 1.16307 -3.09219 1.01674 -3.08534 -1.05741 3.13600 -1.07304 0.95491 1.01827 3.09241 -1.16282 -1.01648 1.05767 3.08562 -3.13601 1.08607 -0.93354 -1.06901 -3.13011 1.13346 0.95267 -1.10843 -3.12804 3.13517 0.93274 -1.08691 -0.95347 3.12729 1.10763 1.06815 -1.13428 3.12925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.004437 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.489750e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 6 8 18 7 9 19 10 28 29 11 30 31 6 7 12 13 14 15 16 17 10 20 21 11 22 23 24 25 26 27 1.4791 1.4791 1.0309 1.4791 1.479 1.0309 1.4769 1.0235 1.0248 1.4769 1.0248 1.0235 1.541 1.541 1.1126 1.1047 1.1213 1.1088 1.1088 1.1213 1.5422 1.1098 1.1168 1.5422 1.1168 1.1098 1.1086 1.1148 1.1148 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 9 10 10 28 11 11 30 6 6 6 7 7 12 1 1 1 5 5 14 2 2 2 5 5 16 1 1 1 10 10 20 2 2 2 11 11 22 3 3 3 8 8 24 4 4 4 9 9 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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 8 18 18 9 19 19 28 29 29 30 31 31 7 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 114.859 110.8561 111.1165 114.857 110.855 111.1205 114.6913 113.9441 111.9027 113.9423 114.6926 111.9061 112.7278 109.0895 109.4589 109.0881 109.4541 106.8487 110.9744 112.7399 107.8482 109.3276 109.3388 106.4586 110.9724 107.8453 112.7387 109.3402 109.3291 106.462 110.811 107.7116 113.9746 109.1067 108.3564 106.7171 110.8157 113.9711 107.7157 108.3643 109.1001 106.7098 110.3991 107.7433 114.7769 108.8961 107.9563 106.8926 110.3932 114.7797 107.7411 107.9514 108.9055 106.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 18 18 18 6 6 6 18 18 18 9 9 9 19 19 19 7 7 7 19 19 19 28 28 28 29 29 29 30 30 30 31 31 31 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 14 15 5 14 15 10 20 21 10 20 21 5 16 17 5 16 17 11 22 23 11 22 23 8 24 25 8 24 25 9 26 27 9 26 27 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 -179.7776 57.1976 -60.0405 53.2514 -69.7734 172.9885 175.404 56.1301 -62.066 -57.7581 -177.032 64.7719 179.7547 60.0189 -57.2209 -53.2714 -173.0073 69.7529 -175.4573 62.0013 -56.1863 57.7045 -64.837 176.9755 -163.9705 -45.1694 73.759 65.2317 -175.9672 -57.0388 -65.2222 57.0392 175.9702 163.9754 -73.7632 45.1678 -179.7102 -54.7394 61.4467 -58.368 66.6028 -177.211 58.2196 -176.8097 -60.6235 179.7318 -61.429 54.763 58.3888 177.228 -66.58 -58.1953 60.6439 176.8359 -179.6801 62.2233 -53.4849 -61.2491 -179.3457 64.9461 54.5796 -63.517 -179.2252 179.5808 53.3896 -62.3232 -54.6745 179.1342 63.4215 61.1461 -65.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1017 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.928401 0.000000 3.727249 8.612393 0.000000 8.617925 3.726816 12.241847 0.000000 2.477146 2.451255 6.174092 6.152102 0.000000 1.457804 3.825726 4.847337 7.396571 1.530278 0.000000 3.842243 1.458762 7.398312 4.847178 1.529855 2.551252 0.000000 1.456208 6.187768 2.447795 9.795935 3.771961 2.400148 4.951394 0.000000 6.197155 1.455822 9.797097 2.447700 3.754325 4.950659 2.400068 7.350627 0.000000 2.445472 7.373046 1.458883 11.060910 4.921997 3.750662 6.259223 1.525844 8.633760 0.000000 7.371585 2.445147 11.055578 1.458786 4.894920 6.247582 3.750913 8.625696 1.525767 9.815235 0.000000 2.707253 2.688126 6.342159 6.333293 1.098292 2.156650 2.157802 4.064354 4.045675 5.025972 5.013318 0.000000 2.717571 2.678760 6.360737 6.304008 1.098309 2.156196 2.159301 4.066263 4.035694 5.047145 4.985669 1.762736 0.000000 2.102567 4.112564 4.976771 7.495219 2.151632 1.097074 2.765098 2.648375 5.072254 4.051580 6.444424 2.502241 3.057227 0.000000 2.100008 4.111313 4.989672 7.480751 2.148591 1.096832 2.776713 2.641560 5.074838 4.062721 6.429677 3.055250 2.486085 1.770010 0.000000 4.129262 2.104353 7.489548 4.978463 2.152583 2.774586 1.096572 5.070081 2.650128 6.450238 4.053489 3.059075 2.500150 3.085983 2.548412 0.000000 4.131206 2.108052 7.484784 5.005578 2.156845 2.786123 1.096782 5.079787 2.656686 6.443232 4.076600 2.497506 3.063163 2.548234 3.121220 1.773614 0.000000 1.019656 5.029401 3.974696 8.728381 2.675788 2.040775 4.096098 2.042440 6.352483 2.627210 7.435111 2.472529 3.014888 2.407328 2.947258 4.615417 4.285857 0.000000 5.022367 1.019571 8.712170 3.995850 2.645210 4.078847 2.043857 6.342896 2.041534 7.423506 2.648782 2.444395 2.965475 4.277870 4.597749 2.951851 2.414668 4.914415 0.000000 2.099937 6.387868 2.693472 9.883245 4.077990 2.659168 5.094472 1.097176 7.458480 2.155556 8.779226 4.618179 4.257622 3.019518 2.425513 4.973911 5.299620 2.949000 6.706801 0.000000 2.104024 6.377383 2.678082 9.877899 4.071100 2.638416 5.069413 1.097473 7.439384 2.154979 8.778190 4.271421 4.614127 2.409822 2.974482 5.245852 4.958052 2.422007 6.484942 1.773215 0.000000 6.412793 2.103944 9.900378 2.691976 4.075364 5.108429 2.660345 7.473903 1.097382 8.803536 2.157920 4.256716 4.605151 4.991009 5.305699 3.018641 2.443357 6.506173 2.404976 7.637655 7.400694 0.000000 6.385118 2.099295 9.872304 2.680082 4.052169 5.072411 2.635586 7.436158 1.097503 8.780238 2.153234 4.593820 4.235978 5.253512 4.956620 2.408854 2.991295 6.704939 2.948460 7.381795 7.563255 1.773035 0.000000 2.699905 7.456679 2.087510 11.158366 5.049914 4.050424 6.439869 2.166994 8.760828 1.095871 9.874184 4.912333 5.247691 4.240453 4.609507 6.804509 6.556330 2.444847 7.356429 3.068950 2.509215 8.880151 9.039066 0.000000 2.707229 7.477650 2.094005 11.174341 5.067168 4.071685 6.469324 2.167678 8.787687 1.096033 9.887426 5.229289 4.951550 4.618502 4.281705 6.605625 6.825778 2.979392 7.565424 2.503027 3.069109 9.087650 8.897525 1.769932 0.000000 7.440128 2.696272 11.137156 2.092769 5.011249 6.415437 4.049001 8.738070 2.167718 9.857942 1.096050 5.198890 4.858349 6.786706 6.532650 4.242963 4.620291 7.551260 2.996847 8.841260 9.022688 3.071312 2.508226 9.958733 9.808234 0.000000 7.478059 2.710009 11.175883 2.088893 5.043206 6.455747 4.073825 8.783259 2.166606 9.893447 1.095869 4.919401 5.197202 6.596299 6.810850 4.621723 4.292937 7.391077 2.479485 9.067456 8.899090 2.504660 3.067108 9.830667 9.996234 1.769849 0.000000 4.472898 9.400122 1.019090 13.072340 6.949249 5.707925 8.247577 3.334862 10.636452 2.037693 11.844064 7.044855 7.058224 5.889665 5.892411 8.374590 8.373560 4.607421 9.453009 3.612619 3.626021 10.771775 10.742413 2.383159 2.350307 11.884632 11.925884 0.000000 3.997893 8.753737 1.019271 12.316727 6.355473 4.973034 7.494459 2.655587 9.881129 2.041880 11.175785 6.687945 6.477439 5.173219 4.888627 7.436046 7.632874 4.468151 8.968154 2.465560 2.989821 10.025456 9.843105 2.937887 2.388265 11.219988 11.393042 1.630825 0.000000 8.739760 3.990315 12.296278 1.019287 6.318330 7.469803 4.954653 9.853613 2.655995 11.163931 2.041878 6.664990 6.413320 7.611433 7.403675 4.858331 5.179243 8.965374 4.480859 9.827378 9.965946 3.008909 2.451429 11.359220 11.248482 2.386281 2.938915 13.150053 12.286724 0.000000 9.398843 4.472104 13.067330 1.019138 6.922223 8.238746 5.706989 10.629224 3.334801 11.843855 2.037617 7.037099 6.988778 8.384607 8.352383 5.875151 5.921858 9.468483 4.633737 10.739477 10.751203 3.637438 3.602122 11.908835 11.910399 2.349350 2.384230 13.869079 13.160504 1.630784 0.000000 8.6725786 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1.15934 0.83095 0.83754 0.75847 0.90611 1.01533 1.13647 0.06517 0.23440 0.30502 1.15935 0.83095 0.83796 0.75862 0.90649 1.00767 1.14319 0.06454 0.22452 0.31337 1.15940 0.83101 0.84615 0.78416 0.91857 1.02533 1.11751 0.15348 0.28778 0.40697 1.15940 0.83101 0.84608 0.78373 0.91959 1.01441 1.12756 0.15429 0.27054 0.42402 1.17425 0.81415 0.72523 0.60644 0.86158 0.88524 0.93147 0.08103 0.15370 0.18118 1.17428 0.81423 0.73227 0.60450 0.83301 0.87566 0.94537 0.02941 0.12249 0.25059 1.17428 0.81424 0.73255 0.60530 0.83192 0.87607 0.94556 0.03033 0.11913 0.25366 1.17428 0.81422 0.73523 0.59639 0.82686 0.87897 0.95032 0.02838 0.12184 0.23623 1.17428 0.81422 0.73517 0.59652 0.82724 0.87933 0.94983 0.02834 0.12235 0.23813 1.17429 0.81424 0.73317 0.61206 0.82018 0.88004 0.94912 0.06957 0.13529 0.23962 1.17429 0.81423 0.73340 0.61073 0.81929 0.88086 0.94892 0.06806 0.13647 0.23904 0.51919 0.30988 0.51318 0.24526 0.52285 0.29783 0.52085 0.27047 0.52070 0.26973 0.52272 0.29575 0.51373 0.25318 0.51378 0.25207 0.52109 0.27989 0.51965 0.27465 0.51981 0.27292 0.52103 0.28132 0.52163 0.27688 0.52155 0.27076 0.52145 0.27109 0.52167 0.27631 0.51192 0.22403 0.51122 0.23768 0.51125 0.23824 0.51192 0.22431 -0.0706 -0.6604 -0.7952 1.0361 -64.0721 -72.2120 -69.6466 0.2744 -0.3451 -7.6052 4.5715 -3.5684 -1.0030 0.2744 -0.3451 -7.6052 -8.7805 -3.2190 -0.9448 1.5519 -79.0774 -112.2204 0.0303 -0.5153 -0.0417 0.5442 -5866.9708 -227.4268 -126.4342 8.1435 -20.3589 0.7032 -4.1399 0.9831 -1.4477 -1169.0116 -1127.9529 -51.2728 -156.7120 0.1071 0.2279 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 0 140.1017 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977578 0.000000 3.784800 8.742345 0.000000 8.742200 3.784726 12.476528 0.000000 2.488799 2.488801 6.259229 6.259106 0.000000 1.479080 3.867847 4.969561 7.530552 1.541009 0.000000 3.867852 1.479099 7.530745 4.969387 1.541028 2.566018 0.000000 1.479059 6.304556 2.479425 10.014526 3.843050 2.492911 5.057398 0.000000 6.304523 1.479034 10.014673 2.479299 3.843020 5.057363 2.492878 7.545767 0.000000 2.487350 7.455308 1.476910 11.224509 4.968921 3.840862 6.341615 1.542223 8.789660 0.000000 7.455356 2.487371 11.224733 1.476902 4.968966 6.341642 3.840899 8.789741 1.542186 9.923503 0.000000 2.723181 2.723317 6.424889 6.425224 1.112645 2.175819 2.175818 4.118661 4.118835 5.078877 5.078935 0.000000 2.724533 2.724261 6.391610 6.390978 1.104683 2.174678 2.174633 4.118849 4.118481 5.039723 5.039615 1.780678 0.000000 2.174203 4.148284 5.191959 7.631594 2.185360 1.121298 2.773264 2.790948 5.168209 4.239995 6.546699 2.553775 3.099072 0.000000 2.102974 4.180902 5.086107 7.654485 2.176210 1.108824 2.821569 2.730813 5.220244 4.115723 6.555354 3.091956 2.508285 1.786426 0.000000 4.180942 2.102946 7.654972 5.085466 2.176237 2.821448 1.108814 5.220338 2.730560 6.555277 4.115890 3.091967 2.508382 3.125320 2.623298 0.000000 4.148310 2.174186 7.631658 5.192049 2.185379 2.773467 1.121275 5.168259 2.791053 6.546798 4.239816 2.553623 3.099046 2.507494 3.125838 1.786441 0.000000 1.030945 5.047173 4.066260 8.816125 2.662493 2.082375 4.113425 2.085461 6.430819 2.697438 7.479468 2.454933 2.963615 2.550499 2.973049 4.658758 4.336044 0.000000 5.047297 1.030939 8.816190 4.066512 2.662612 4.113582 2.082375 6.430938 2.085482 7.479620 2.697132 2.455209 2.963467 4.336264 4.658860 2.973027 2.550336 4.904340 0.000000 2.101927 6.479925 2.734458 10.081931 4.121815 2.698799 5.162611 1.109825 7.628054 2.175010 8.923901 4.653269 4.303540 3.069719 2.463718 5.086353 5.324632 2.976776 6.773504 0.000000 2.185663 6.625218 2.672238 10.256145 4.259696 2.843479 5.315068 1.116772 7.781131 2.170354 9.093586 4.424741 4.773205 2.682488 3.188395 5.547941 5.186604 2.537554 6.706765 1.786594 0.000000 6.624899 2.185611 10.255783 2.672960 4.259434 5.314667 2.842908 7.780708 1.116786 9.093294 2.170436 4.424926 4.772689 5.186149 5.547362 3.187264 2.681960 6.706517 2.537940 7.905670 7.858116 0.000000 6.480130 2.101969 10.082561 2.733379 4.121988 5.162886 2.699251 7.628409 1.109839 8.923972 2.174903 4.653608 4.303151 5.324998 5.086558 2.463929 3.070699 6.773609 2.976819 7.548364 7.906695 1.786532 0.000000 2.747565 7.547734 2.099595 11.326164 5.106912 4.155355 6.537814 2.171389 8.923691 1.108630 9.987616 4.971764 5.242041 4.461147 4.680687 6.924867 6.692978 2.522178 7.419841 3.086707 2.511558 9.182964 9.190870 0.000000 2.665725 7.403409 2.191819 11.152250 4.975555 4.045460 6.399901 2.163635 8.774849 1.114804 9.815816 5.157623 4.799025 4.695424 4.211487 6.548237 6.788153 2.945296 7.461757 2.518200 3.082693 9.209324 8.870293 1.786086 0.000000 7.402724 2.664960 11.151987 2.191860 4.974847 6.399417 4.045240 8.774401 2.163552 9.814991 1.114823 5.156455 4.798156 6.787588 6.548149 4.212084 4.695052 7.460563 2.943480 8.870101 9.209068 3.082714 2.518703 9.915751 9.583243 0.000000 7.548842 2.748563 11.327203 2.099561 5.108003 6.538663 4.155918 8.924640 2.171481 9.988807 1.108634 4.972895 5.243420 6.693365 6.925736 4.681321 4.460830 7.420787 2.523008 9.191639 9.183736 2.511133 3.086713 9.929488 9.918247 1.786127 0.000000 4.578923 9.555980 1.023522 13.318499 7.067454 5.858024 8.401374 3.391413 10.869636 2.119382 12.031008 7.138708 7.155324 6.092128 6.041140 8.577391 8.517832 4.708425 9.564779 3.732361 3.554697 11.121868 10.982539 2.371326 2.643405 11.934151 12.081885 0.000000 4.138224 8.971505 1.024782 12.643825 6.526335 5.173788 7.709292 2.781902 10.187904 2.111857 11.436116 6.852536 6.603565 5.441133 5.067505 7.685943 7.843922 4.629303 9.157608 2.609938 3.065574 10.460558 10.144033 2.990150 2.537678 11.332810 11.634056 1.697148 0.000000 8.970527 4.137539 12.643135 1.024781 6.525444 7.708436 5.173200 10.187037 2.781663 11.434924 2.111829 6.852136 6.601845 7.843456 7.684758 5.066395 5.441301 9.156719 4.628944 10.142675 10.460508 3.066562 2.608616 11.632082 11.331708 2.537700 2.990112 13.519102 12.728494 0.000000 9.556128 4.579051 13.318747 1.023518 7.067596 8.401402 5.857995 10.869741 3.391318 12.031120 2.119386 7.139283 7.155090 8.517893 8.577136 6.040721 6.092140 9.565001 4.708833 10.982198 11.122340 3.555244 3.731403 12.081096 11.934943 2.643486 2.371291 14.133589 13.520103 1.697178 0.000000 8.3978177 0.1938710 0.1915911 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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 4809 LenP2D= 15732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -496.721081362036 -496.800855955087 -0.079774593051 -497.006888136648 -0.206032181561 -497.008499699604 -0.001611562956 -497.011281044693 -0.002781345088 -497.011286127690 -0.000005082997 -497.011290119443 -0.000003991753 -497.011672356294 -0.000382236851 -497.011672440484 -0.000000084190 -497.011672444290 -0.000000003806 -497.011672454120 -0.000000009829 -497.011672454184 -0.000000000065 -497.011672454201 -0.000000000017 -497.011672454198 0.000000000003 -497.011672454 14 4.952641319663e+02 -2.375151890424e+03 7.738258494326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77769194e-02 -2.59840885e-01 -3.12864360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 7 7 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 1 1 0.003925864 -0.004891993 -0.013573342 -0.002128463 -0.001699776 -0.014052985 -0.013203771 0.007379243 0.003716217 0.013665997 0.007067159 0.003914177 -0.003058189 0.001427148 -0.004346789 0.012570320 -0.005574386 -0.000183249 -0.012742263 -0.010160444 -0.000414854 -0.008644206 -0.009623111 0.002877454 0.009347886 -0.009610106 0.001812462 0.002136136 0.000462967 -0.003178805 -0.002095640 0.000547661 -0.002667262 0.000211829 -0.005546733 0.006861192 0.000621224 -0.002473336 -0.003365460 0.002682542 0.013234021 0.009824454 -0.002398918 0.003751212 -0.005725618 0.002550514 0.003729325 -0.005530647 -0.002904762 0.012774669 0.009834795 -0.000031009 -0.008504605 0.006072493 -0.000522360 -0.008557912 0.005873598 0.001379509 0.003559561 -0.006255955 -0.006269782 0.010937013 0.007828792 0.006748370 0.010444017 0.008178535 -0.001582170 0.003714869 -0.005814304 0.001690757 -0.003520669 0.006637571 0.010892545 -0.010396906 -0.007161159 -0.011520107 -0.009892982 -0.007234061 -0.001302441 -0.003794408 0.006461626 -0.011153220 -0.003153699 0.005856794 0.000544638 0.010792606 -0.006089526 -0.000716880 0.011027447 -0.005550511 0.011306050 -0.003447852 0.005394367 0.014052985 0.007052218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -497.026491763453 -497.026572770535 -0.000081007082 -497.026572199604 0.000000570931 -497.026573841301 -0.000001641697 -497.026711558571 -0.000137717270 -497.026711609435 -0.000000050865 -497.026711609666 -0.000000000230 -497.026711618012 -0.000000008346 -497.026711618141 -0.000000000129 -497.026711618157 -0.000000000016 -497.026711618 10 4.944471766250e+02 -2.355804329164e+03 7.648225474156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O 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 -13.970200 -13.970197 -13.966624 -13.966618 -9.912503 -9.912493 -9.911216 -9.911206 -9.906205 -9.906201 -9.885221 -0.816885 -0.812548 -0.787202 -0.785615 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15937 0.83100 0.83384 0.76351 0.89422 0.99383 1.15315 0.08146 0.23207 0.34311 1.15937 0.83100 0.83384 0.76351 0.89424 0.99383 1.15314 0.08147 0.23209 0.34308 1.15929 0.83125 0.83070 0.76018 0.91288 1.04451 1.12163 0.17353 0.33056 0.41547 1.15929 0.83125 0.83070 0.76018 0.91286 1.04506 1.12112 0.17342 0.33139 0.41475 1.17429 0.81418 0.72443 0.61973 0.85506 0.87977 0.92616 0.07849 0.15334 0.18571 1.17434 0.81428 0.73131 0.61568 0.81888 0.86749 0.93631 0.03158 0.12258 0.24125 1.17434 0.81428 0.73131 0.61568 0.81885 0.86750 0.93633 0.03154 0.12258 0.24130 1.17436 0.81425 0.73463 0.60168 0.80773 0.87578 0.93927 0.01819 0.12552 0.24253 1.17436 0.81425 0.73463 0.60164 0.80777 0.87578 0.93923 0.01818 0.12552 0.24255 1.17435 0.81428 0.73149 0.62003 0.80071 0.87647 0.93998 0.05999 0.14674 0.22841 1.17435 0.81428 0.73148 0.62006 0.80082 0.87644 0.93992 0.06005 0.14673 0.22833 0.51309 0.31893 0.51065 0.24904 0.51277 0.31405 0.51589 0.27903 0.51589 0.27904 0.51277 0.31401 0.50745 0.25797 0.50745 0.25795 0.51607 0.29033 0.51136 0.28381 0.51137 0.28384 0.51606 0.29035 0.51637 0.29156 0.51291 0.27990 0.51290 0.27993 0.51637 0.29153 0.50340 0.22116 0.50319 0.23567 0.50319 0.23567 0.50340 0.22116 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 N N N N 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 H H -0.285552 -0.285565 -0.580016 -0.580012 -0.411170 -0.353690 -0.353702 -0.333937 -0.333915 -0.392461 -0.392471 0.167979 0.240316 0.173180 0.205074 0.205061 0.173215 0.234582 0.234595 0.193596 0.204828 0.204793 0.193584 0.192073 0.207191 0.207174 0.192102 0.275437 0.261139 0.261137 0.275434 0.00000 -5.44380291e-05 -2.50516168e-01 -6.17171872e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.6367 -0.1569 0.6558 -57.3557 -71.1559 -69.8734 -0.0167 0.0010 -7.1823 8.7726 -5.0276 -3.7450 -0.0167 0.0010 -7.1823 0.0120 -4.2215 0.3360 0.0173 -63.9198 -75.4867 0.2362 -0.0219 1.0533 0.0479 -5513.3072 -233.5349 -129.7509 -0.9020 1.9363 -0.3496 -5.5218 2.1487 -3.6134 -1186.7333 -1153.5920 -52.2169 -163.1290 0.7039 0.1322 0 -497.0267116 7.909E-9 1.723E-5 6.5222172,-3.7378929,-2.7843243,-0.0124145,0.0007631,-5.3398718 C01 [X(C7H20N4)] -0.0000544 -0.2505162 -0.0617172 @ -0.000018348 -0.000049538 -0.000000839 0.000001884 -0.000052205 -0.000004180 -0.000027088 0.000035246 -0.000007483 0.000025296 0.000032771 -0.000008032 0.000009262 0.000030441 -0.000015971 0.000059115 0.000023547 0.000020249 -0.000053735 -0.000001750 0.000013678 -0.000015935 0.000018246 0.000011039 0.000010191 0.000046568 0.000018790 0.000021119 -0.000022510 -0.000009508 -0.000010505 -0.000029804 -0.000010954 -0.000000886 -0.000001485 -0.000002796 -0.000003281 0.000002337 0.000006455 -0.000000501 -0.000006394 -0.000013496 -0.000012179 0.000004983 -0.000001772 0.000008782 0.000010639 -0.000003754 -0.000001209 0.000004369 -0.000009644 -0.000003725 0.000000963 0.000004435 0.000006460 0.000000677 0.000010421 0.000000815 0.000000539 -0.000006616 0.000002462 -0.000009204 -0.000012164 0.000006315 -0.000016585 -0.000013440 -0.000010194 -0.000008371 -0.000007812 0.000001701 0.000005266 0.000006208 -0.000001002 0.000006515 0.000005017 0.000008873 0.000012226 0.000007062 -0.000011168 0.000005100 0.000002717 0.000014248 -0.000014724 0.000008572 0.000016212 -0.000006027 0.000002385 -0.000012182 -0.000007416 0.000003729 -0.000010796 -0.000014420 0.000007704 140.1017 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078479 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25321.inp" -scrdir="/scratch/" chk=000078479-Freq.chk nprocshared=8 mem=31GB #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 000078479 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 14 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 2 2 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 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 (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| 0.000098 0.000032 0.090829 0.031115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.197505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.5078978463 150 344 150 45 45 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 31 31 31 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 0 140.1017 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977578 0.000000 3.784800 8.742344 0.000000 8.742199 3.784726 12.476528 0.000000 2.488799 2.488801 6.259229 6.259105 0.000000 1.479080 3.867847 4.969560 7.530551 1.541009 0.000000 3.867852 1.479099 7.530745 4.969386 1.541028 2.566018 0.000000 1.479059 6.304557 2.479424 10.014526 3.843050 2.492911 5.057398 0.000000 6.304523 1.479034 10.014673 2.479299 3.843019 5.057363 2.492878 7.545767 0.000000 2.487350 7.455308 1.476910 11.224508 4.968921 3.840862 6.341615 1.542222 8.789659 0.000000 7.455356 2.487371 11.224733 1.476901 4.968966 6.341643 3.840899 8.789742 1.542186 9.923503 0.000000 2.723181 2.723317 6.424889 6.425224 1.112644 2.175819 2.175818 4.118661 4.118835 5.078877 5.078935 0.000000 2.724533 2.724260 6.391610 6.390978 1.104683 2.174679 2.174633 4.118849 4.118481 5.039723 5.039615 1.780678 0.000000 2.174203 4.148284 5.191959 7.631594 2.185360 1.121297 2.773264 2.790948 5.168209 4.239994 6.546699 2.553775 3.099072 0.000000 2.102974 4.180902 5.086106 7.654485 2.176210 1.108824 2.821569 2.730813 5.220244 4.115723 6.555355 3.091956 2.508286 1.786426 0.000000 4.180942 2.102945 7.654972 5.085465 2.176238 2.821448 1.108814 5.220339 2.730559 6.555277 4.115890 3.091967 2.508382 3.125320 2.623298 0.000000 4.148309 2.174187 7.631658 5.192049 2.185379 2.773467 1.121275 5.168259 2.791053 6.546798 4.239817 2.553623 3.099046 2.507493 3.125838 1.786440 0.000000 1.030944 5.047173 4.066260 8.816125 2.662493 2.082375 4.113425 2.085460 6.430819 2.697438 7.479469 2.454933 2.963615 2.550498 2.973049 4.658758 4.336044 0.000000 5.047296 1.030940 8.816190 4.066512 2.662612 4.113582 2.082375 6.430938 2.085483 7.479619 2.697133 2.455208 2.963466 4.336263 4.658860 2.973027 2.550337 4.904340 0.000000 2.101928 6.479925 2.734457 10.081931 4.121816 2.698799 5.162611 1.109824 7.628054 2.175010 8.923902 4.653269 4.303540 3.069719 2.463718 5.086353 5.324632 2.976776 6.773504 0.000000 2.185664 6.625217 2.672238 10.256144 4.259695 2.843479 5.315068 1.116772 7.781130 2.170354 9.093586 4.424741 4.773205 2.682488 3.188394 5.547940 5.186603 2.537554 6.706764 1.786594 0.000000 6.624899 2.185611 10.255783 2.672959 4.259434 5.314667 2.842909 7.780709 1.116786 9.093294 2.170435 4.424926 4.772689 5.186149 5.547362 3.187264 2.681961 6.706518 2.537941 7.905671 7.858116 0.000000 6.480130 2.101969 10.082561 2.733379 4.121988 5.162886 2.699250 7.628409 1.109839 8.923972 2.174902 4.653608 4.303150 5.324998 5.086558 2.463928 3.070700 6.773609 2.976819 7.548364 7.906695 1.786532 0.000000 2.747565 7.547734 2.099595 11.326163 5.106911 4.155355 6.537814 2.171389 8.923690 1.108631 9.987616 4.971763 5.242041 4.461147 4.680686 6.924867 6.692978 2.522177 7.419840 3.086707 2.511558 9.182964 9.190870 0.000000 2.665725 7.403408 2.191819 11.152250 4.975554 4.045460 6.399900 2.163635 8.774849 1.114804 9.815816 5.157623 4.799025 4.695424 4.211487 6.548238 6.788153 2.945296 7.461756 2.518200 3.082694 9.209324 8.870292 1.786087 0.000000 7.402724 2.664960 11.151987 2.191860 4.974846 6.399417 4.045240 8.774401 2.163552 9.814991 1.114823 5.156454 4.798155 6.787587 6.548149 4.212083 4.695053 7.460563 2.943480 8.870101 9.209067 3.082713 2.518703 9.915750 9.583243 0.000000 7.548842 2.748563 11.327203 2.099560 5.108003 6.538663 4.155919 8.924641 2.171482 9.988807 1.108635 4.972896 5.243420 6.693365 6.925737 4.681322 4.460831 7.420788 2.523009 9.191640 9.183736 2.511133 3.086713 9.929488 9.918247 1.786126 0.000000 4.578923 9.555980 1.023523 13.318499 7.067454 5.858024 8.401374 3.391413 10.869636 2.119382 12.031009 7.138708 7.155325 6.092128 6.041140 8.577392 8.517832 4.708425 9.564779 3.732361 3.554698 11.121869 10.982539 2.371327 2.643405 11.934151 12.081885 0.000000 4.138224 8.971505 1.024782 12.643825 6.526334 5.173788 7.709291 2.781901 10.187903 2.111857 11.436116 6.852536 6.603565 5.441133 5.067504 7.685943 7.843922 4.629303 9.157608 2.609938 3.065574 10.460558 10.144033 2.990150 2.537678 11.332810 11.634056 1.697148 0.000000 8.970527 4.137539 12.643135 1.024781 6.525445 7.708437 5.173200 10.187038 2.781664 11.434924 2.111829 6.852136 6.601845 7.843456 7.684758 5.066395 5.441301 9.156720 4.628945 10.142675 10.460508 3.066562 2.608616 11.632082 11.331708 2.537700 2.990112 13.519103 12.728494 0.000000 9.556128 4.579052 13.318747 1.023518 7.067596 8.401402 5.857995 10.869741 3.391319 12.031120 2.119385 7.139283 7.155090 8.517893 8.577137 6.040721 6.092140 9.565001 4.708834 10.982198 11.122340 3.555244 3.731403 12.081095 11.934943 2.643486 2.371290 14.133590 13.520103 1.697178 0.000000 C7H20N4 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 0 140.1017 AuxInfo=1/0/N:5,10,11,6,7,8,9,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31NNNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.3978176 0.1938710 0.1915912 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= 5671 NPrTT= 27786 LenC2= 4809 LenP2D= 15732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -496.756695480509 -496.828914162253 -0.072218681744 -497.022543419631 -0.193629257378 -497.023894804949 -0.001351385318 -497.026846430837 -0.002951625888 -497.026855246232 -0.000008815394 -497.026860394989 -0.000005148757 -497.026636608102 0.000223786887 -497.026636719399 -0.000000111296 -497.026636720796 -0.000000001397 -497.026636732653 -0.000000011857 -497.026636732686 -0.000000000033 -497.026636732707 -0.000000000021 -497.026636733 13 4.944474314860e+02 -2.355804719483e+03 7.648227534178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943343. IVT= 88468 IEndB= 88468 NGot= 4160749568 MDV= 4096527626 LenX= 4096527626 LenY= 4096504685 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863883. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.92D-15 1.04D-09 XBig12= 9.43D+01 2.46D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.92D-15 1.04D-09 XBig12= 3.76D+00 2.95D-01. 93 vectors produced by pass 2 Test12= 4.92D-15 1.04D-09 XBig12= 5.29D-03 7.08D-03. 93 vectors produced by pass 3 Test12= 4.92D-15 1.04D-09 XBig12= 6.28D-07 8.02D-05. 34 vectors produced by pass 4 Test12= 4.92D-15 1.04D-09 XBig12= 1.81D-11 4.30D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.04D-09 XBig12= 6.10D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.011 0.002 93.921 0.005 3.602 82.881 169.058 0.005 154.500 0.008 8.847 138.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.900S 2017-06-13T10:17:20.000+02:00 -13.97019 -13.97019 -13.96662 -13.96661 -9.91250 -9.91249 -9.91121 -9.91120 -9.90620 -9.90620 -9.88522 -0.81688 -0.81255 -0.78720 -0.78561 -0.69186 -0.64574 -0.61712 -0.56384 -0.53674 -0.53317 -0.51788 -0.44053 -0.43777 -0.43268 -0.42207 -0.41654 -0.39552 -0.39549 -0.37509 -0.36020 -0.35389 -0.34995 -0.34420 -0.32053 -0.31192 -0.29923 -0.29522 -0.29490 -0.28367 -0.27903 -0.16939 -0.16903 -0.16153 -0.15509 0.05849 0.06140 0.08035 0.08124 0.09496 0.10256 0.11051 0.12706 0.13236 0.13311 0.14523 0.14822 0.15765 0.15975 0.16469 0.16856 0.17682 0.18959 0.19137 0.19486 0.19737 0.20709 0.21080 0.21088 0.22637 0.23225 0.24108 0.24562 0.25223 0.25893 0.26212 0.29437 0.29486 0.30794 0.31330 0.31921 0.32027 0.35460 0.35643 0.36513 0.37168 0.38476 0.39814 0.39865 0.42649 0.46200 0.46793 0.48231 0.49378 0.50275 0.51314 0.51457 0.54124 0.59395 0.61279 0.61852 0.62955 0.65274 0.72818 0.76672 0.79398 0.81231 0.84935 0.87083 0.88977 0.89259 0.92337 0.94818 0.94833 0.96246 0.96444 0.97985 0.99609 1.00349 1.01873 1.02592 1.03553 1.04256 1.05894 1.09522 1.10815 1.12147 1.14495 1.16394 1.17098 1.18027 1.21511 1.23273 1.23593 1.31639 1.37710 1.40281 1.53995 1.59424 22.49966 22.54095 22.56264 22.60871 22.63180 22.64107 22.67160 31.46357 31.46450 31.51683 31.53349 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 N N N N 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 H H -0.285584 -0.285597 -0.580029 -0.580026 -0.411111 -0.353629 -0.353641 -0.333904 -0.333883 -0.392427 -0.392436 0.167948 0.240297 0.173162 0.205057 0.205045 0.173197 0.234561 0.234574 0.193588 0.204822 0.204787 0.193576 0.192064 0.207188 0.207171 0.192093 0.275434 0.261136 0.261135 0.275431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.051023 -0.051023 -0.043459 -0.043460 -0.002866 0.024591 0.024601 0.064506 0.064480 0.006825 0.006828 0.00000 3.81156367e-05 2.42844590e-01 -8.71488431e-02 1.46011073e+02 2.19160186e-03 9.39212694e+01 4.52889300e-03 3.60174165e+00 8.28807702e+01 -30.5111 -9.9101 -2.6095 -0.0010 0.0005 0.0006 20.0017 32.2134 41.1317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6412 32.1322 41.1127 54.3535 90.2260 102.2479 108.6758 130.1164 146.2953 159.3369 190.6325 209.2758 213.9874 232.1552 326.7019 395.6655 415.7918 508.4584 516.6660 601.2903 601.3876 673.1782 686.0961 768.4762 803.7291 805.3993 874.9345 951.3762 953.9136 1010.7453 1014.3826 1056.3185 1060.0383 1070.9026 1072.7899 1097.0725 1109.8616 1116.8026 1122.5969 1141.4496 1154.5477 1209.3513 1216.6195 1243.3750 1243.4632 1262.2009 1268.1420 1275.8180 1282.3480 1283.5153 1314.5234 1329.5379 1366.0981 1375.3776 1394.4028 1397.6845 1449.7998 1451.8769 1468.9412 1479.8250 1482.4338 1489.9287 1492.9922 1496.2692 1500.6408 1641.3495 1641.4097 2836.8248 2847.7263 2889.8021 2890.3063 2912.9124 2913.2079 2948.2439 2980.7378 2980.8970 2989.6966 2996.5796 3012.2698 3012.4302 3060.1485 3414.5826 3414.6326 3462.8882 3462.8962 3590.1540 3590.1937 4.2826 1.6172 4.2578 4.0634 1.7457 3.4071 2.7858 1.9913 2.6129 2.4156 1.8082 1.1143 3.3174 1.7419 3.0869 4.1958 3.0491 3.9604 2.8399 1.2985 1.3142 1.3156 1.2683 1.0805 1.1055 1.1092 1.2061 1.8002 1.9609 2.2269 3.5743 2.2574 2.2605 2.6061 1.6978 2.2467 2.1747 2.2575 1.2504 4.0772 4.2924 1.8603 1.4192 1.2624 1.2979 1.2583 1.1976 1.0854 1.1073 1.1369 1.2558 1.3448 1.3450 1.4921 1.4914 1.5431 1.2043 1.2155 1.0733 1.0814 1.0793 1.0874 1.0919 1.0849 1.0851 1.0933 1.0933 1.0716 1.0712 1.0681 1.0682 1.0670 1.0669 1.0688 1.0887 1.0887 1.0868 1.0834 1.0963 1.0963 1.0952 1.0737 1.0737 1.0450 1.0450 1.0976 1.0976 0.0010 0.0010 0.0042 0.0071 0.0084 0.0210 0.0194 0.0199 0.0329 0.0361 0.0387 0.0288 0.0895 0.0553 0.1941 0.3870 0.3106 0.6033 0.4466 0.2766 0.2800 0.3513 0.3518 0.3760 0.4208 0.4239 0.5440 0.9600 1.0513 1.3404 2.1669 1.4840 1.4966 1.7609 1.1513 1.5932 1.5783 1.6589 0.9284 3.1299 3.3711 1.6030 1.2377 1.1499 1.1824 1.1811 1.1347 1.0409 1.0728 1.1035 1.2786 1.4006 1.4789 1.6630 1.7085 1.7761 1.4914 1.5097 1.3645 1.3952 1.3975 1.4223 1.4340 1.4310 1.4397 1.7353 1.7355 5.0808 5.1184 5.2553 5.2578 5.3340 5.3349 5.4734 5.6990 5.6996 5.7233 5.7316 5.8608 5.8614 6.0427 7.3757 7.3759 7.3834 7.3835 8.3354 8.3356 0.1100 0.3667 0.2902 0.4800 10.4690 0.3152 1.5655 3.6388 4.6814 7.3014 34.2374 40.9987 7.3849 31.0808 20.7945 2.2037 4.0842 19.6529 3.3222 447.4589 30.5577 0.9287 185.9821 4.9564 1.2062 3.9404 2.5024 0.9217 0.0247 0.0839 2.3873 2.5947 2.2032 16.6830 2.2051 2.6618 7.2557 1.6781 71.6645 117.3827 0.4379 3.9367 0.3065 8.5725 4.6491 1.0076 0.4656 2.5575 1.3090 0.6783 0.4940 11.5412 2.9221 2.4639 0.3428 16.2113 52.4011 0.6032 3.3061 5.7385 0.1911 7.5003 1.5963 1.2424 5.5590 48.8022 32.4513 36.0189 171.5463 18.7012 67.7173 51.9472 259.1712 20.3853 2.5814 7.6376 0.0667 83.1722 9.6470 175.7140 46.2101 2.7921 3.3113 0.7385 1.1414 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