Gaussian 09 GINC-KIMIK2022 CBGUSER 000026498 EM64L-G09RevD.01 28-Apr-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 164.12309999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1;s2s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15093.inp" -scrdir="/scratch/" chk=000026498.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 000026498 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 14 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 5 11 25 12 13 13 30 31 13 32 33 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 12 26 27 28 29 1.4615 1.4548 1.0196 1.4646 1.2963 1.375 1.0143 1.0141 1.3771 1.0144 1.0138 1.5327 1.5327 1.0988 1.5278 1.0982 1.097 1.5277 1.0944 1.0977 1.5259 1.0959 1.097 1.5261 1.0972 1.0959 1.0958 1.0971 1.522 1.094 1.0971 1.0976 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 11 12 13 13 30 13 13 32 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 1 12 12 26 2 2 2 11 11 28 2 2 3 1 1 1 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 12 12 12 12 12 12 13 13 13 11 25 25 13 30 31 31 32 33 33 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 26 27 26 27 27 11 28 29 28 29 29 3 4 4 110.7729 109.642 109.9641 116.7159 121.0836 121.5416 117.3747 120.9953 122.2693 116.7353 109.8656 109.8725 109.0977 111.1324 107.9202 108.9016 111.3686 110.1271 110.2339 109.0 109.1764 106.8164 111.3601 112.3146 110.5838 105.5037 109.2669 107.6061 111.6477 109.6391 109.4123 109.6466 109.4404 106.9383 111.6313 109.4847 109.6955 109.3858 109.5908 106.9369 111.6599 109.6714 109.3967 109.6675 109.3817 106.9467 110.3946 112.2978 110.9401 105.4647 109.5123 108.0484 108.9398 110.2498 110.0271 109.5537 109.387 108.6693 120.2812 127.8981 111.8207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 25 25 25 5 5 5 25 25 25 13 13 13 12 12 30 30 31 31 32 32 33 33 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 7 14 6 7 14 12 26 27 12 26 27 11 28 29 3 4 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 2 28 29 2 28 29 2 28 29 -179.5598 -56.9982 62.3205 58.8987 -178.5397 -59.221 -178.4077 64.2095 -56.8191 -57.0558 -174.4387 64.5328 -178.9316 60.8198 -59.0232 -179.9989 -0.0047 -0.0289 179.976 -179.9405 0.0644 -179.996 -0.0014 -0.0949 179.8997 176.8759 55.8295 -61.7821 55.0627 -65.9836 176.4047 -64.2778 174.6758 57.0642 -176.9028 65.0132 -55.2114 -55.0937 -173.1777 66.5977 63.6586 -54.4254 -174.65 -54.758 -176.4737 66.5427 66.9453 -54.7704 -171.754 -176.7144 61.5698 -55.4138 54.811 -66.4593 176.484 176.9232 55.6529 -61.4038 -67.6422 171.0874 54.0308 54.3582 176.1307 -66.8659 176.0696 -62.1579 54.8455 -66.9261 54.8464 171.8498 -54.3848 -176.1596 66.848 66.9429 -54.8318 -171.8243 -176.1183 62.1069 -54.8855 178.7801 -60.5429 58.4762 -59.6955 60.9815 -179.9994 56.3499 177.0269 -63.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6238 LenP2D= 20599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00186 0.00341 0.00432 0.00548 0.00584 0.00675 0.00706 0.01637 0.01851 0.01917 0.02010 0.02405 0.02717 0.03129 0.03722 0.04005 0.04146 0.04194 0.04442 0.04584 0.04852 0.04900 0.04944 0.05337 0.05512 0.05556 0.05653 0.05704 0.06005 0.06312 0.06651 0.07767 0.07993 0.08111 0.08127 0.08203 0.08508 0.08648 0.09109 0.10681 0.11780 0.11945 0.12181 0.12546 0.13148 0.13630 0.14072 0.14309 0.15830 0.15999 0.16628 0.18653 0.18724 0.21423 0.21770 0.23782 0.24826 0.25523 0.26393 0.28017 0.28077 0.28529 0.29261 0.29821 0.30185 0.30961 0.32170 0.33508 0.33694 0.33885 0.33911 0.33938 0.33981 0.34030 0.34033 0.34086 0.34125 0.34178 0.34228 0.34288 0.34501 0.35512 0.37447 0.37644 0.44098 0.44492 0.45281 0.45403 0.46629 0.48394 0.49875 0.66610 RFO step: Lambda=-7.79798394D-08. 1 2 0.00102907 0.00000090 0.00000067 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.80645 2.79878 1.95057 2.78740 2.47953 2.65695 1.92584 1.92649 2.65832 1.92353 1.92016 2.92312 2.92724 2.12324 2.92311 2.09607 2.09833 2.92510 2.09152 2.09483 2.92408 2.09280 2.09729 2.92416 2.09802 2.09258 2.09308 2.09715 2.91003 2.08723 2.11067 2.10886 2.11175 2.02197 1.92033 1.92309 2.08275 1.99519 2.07838 2.04935 2.09464 2.07701 2.05726 1.90606 1.94239 1.94036 1.91909 1.87889 1.87587 1.95258 1.88694 1.91499 1.91804 1.92032 1.86880 1.94615 1.92459 1.88156 1.91795 1.92354 1.86815 1.94113 1.91820 1.90869 1.92493 1.90557 1.86359 1.94291 1.90949 1.91763 1.90486 1.92506 1.86204 1.93781 1.92333 1.90469 1.92578 1.90396 1.86669 1.92847 1.90930 1.97878 1.88901 1.89093 1.86438 1.90258 1.98397 1.93348 1.88651 1.89145 1.86319 2.08859 2.21901 1.97549 2.88101 -1.28023 0.81031 0.68571 2.80765 -1.38499 3.13960 1.06166 -1.01709 -0.94969 -3.02762 1.17681 2.83280 0.72726 -1.37059 -2.99667 0.12971 0.04293 -3.08547 -2.50616 0.64863 -2.69207 0.43513 0.09437 -3.06161 3.11432 0.99999 -1.03245 0.97833 -1.13600 3.11474 -1.06022 3.10863 1.07619 -3.09333 1.05413 -0.97971 -0.97899 -3.11471 1.13464 1.06146 -1.07427 -3.10810 -0.97453 -3.11127 1.13145 1.12170 -1.01504 -3.05551 -3.10789 1.03855 -1.00192 0.98030 -1.12645 3.11801 3.11984 1.01309 -1.02563 -1.10866 3.06777 1.02905 0.95400 3.09310 -1.14526 3.08685 -1.05723 0.98759 -1.15381 0.98529 3.03012 -0.95933 -3.09701 1.14035 1.15014 -0.98755 -3.03336 -3.09275 1.05275 -0.99307 3.08570 -1.03316 0.97991 -1.10729 1.05704 3.07011 0.90821 3.07254 -1.19757 -0.00007 -0.00001 -0.00001 -0.00007 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00028 0.00008 0.00000 -0.00037 -0.00007 -0.00012 0.00003 -0.00003 -0.00013 0.00000 0.00006 0.00010 0.00003 0.00004 -0.00009 0.00001 0.00000 -0.00007 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00011 -0.00004 -0.00005 0.00004 0.00006 0.00013 0.00018 0.00002 0.00026 -0.00015 -0.00016 -0.00043 0.00018 -0.00016 -0.00043 0.00005 0.00011 0.00010 -0.00011 -0.00008 -0.00009 0.00006 -0.00007 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00007 -0.00002 0.00007 -0.00007 0.00008 -0.00006 0.00000 -0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00006 0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00005 -0.00005 0.00001 0.00008 0.00004 0.00015 0.00022 -0.00019 -0.00011 -0.00015 -0.00010 -0.00005 0.00015 0.00040 0.00037 0.00040 0.00011 0.00008 0.00011 -0.00057 -0.00051 -0.00061 -0.00020 -0.00015 -0.00024 0.00043 0.00054 0.00046 -0.00007 -0.00005 -0.00123 -0.00125 0.00012 0.00011 0.00024 0.00026 -0.00114 -0.00113 0.00017 0.00013 0.00019 0.00007 0.00003 0.00008 0.00028 0.00024 0.00029 -0.00022 -0.00017 -0.00017 -0.00016 -0.00011 -0.00010 -0.00036 -0.00031 -0.00030 0.00014 0.00022 0.00024 0.00012 0.00020 0.00021 0.00015 0.00023 0.00024 0.00010 0.00008 0.00010 0.00010 0.00008 0.00009 0.00009 0.00007 0.00009 -0.00031 -0.00035 -0.00039 -0.00039 -0.00044 -0.00047 -0.00045 -0.00049 -0.00053 0.00017 0.00024 0.00026 0.00017 0.00024 0.00026 0.00015 0.00022 0.00024 0.00029 0.00038 0.00006 0.00028 0.00037 0.00005 0.00036 0.00045 0.00012 -0.00006 -0.00007 -0.00001 -0.00007 0.00000 0.00008 0.00003 0.00004 0.00013 0.00005 0.00003 -0.00003 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00003 0.00007 -0.00002 0.00018 -0.00012 -0.00004 0.00008 0.00007 -0.00003 -0.00001 -0.00017 -0.00007 -0.00014 -0.00008 0.00002 0.00006 0.00004 0.00005 -0.00009 0.00004 -0.00005 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00008 0.00008 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00003 -0.00002 -0.00008 0.00006 -0.00001 0.00001 -0.00001 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0.00009 -0.00008 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00016 -0.00003 -0.00002 0.00011 0.00003 0.00031 0.00006 -0.00002 0.00035 -0.00008 -0.00018 -0.00044 0.00001 -0.00023 -0.00057 -0.00003 0.00014 0.00016 -0.00007 -0.00002 -0.00018 0.00010 -0.00012 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00013 0.00015 0.00000 0.00003 -0.00005 0.00009 -0.00002 -0.00005 -0.00001 0.00011 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00009 0.00014 -0.00005 -0.00002 -0.00001 0.00002 0.00019 0.00030 0.00009 -0.00025 -0.00013 -0.00023 -0.00007 -0.00002 0.00009 0.00134 0.00131 0.00129 0.00107 0.00104 0.00102 0.00004 0.00002 -0.00007 0.00035 0.00033 0.00024 -0.00094 -0.00095 -0.00093 -0.00033 -0.00030 -0.00130 -0.00133 0.00001 -0.00002 0.00052 0.00055 -0.00208 -0.00205 0.00007 0.00006 0.00016 -0.00003 -0.00004 0.00006 0.00024 0.00023 0.00032 0.00004 0.00021 0.00022 0.00004 0.00021 0.00022 -0.00013 0.00005 0.00005 0.00006 0.00010 0.00008 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00009 -0.00005 -0.00006 -0.00001 -0.00004 -0.00005 0.00000 -0.00015 -0.00020 -0.00017 -0.00020 -0.00025 -0.00022 -0.00025 -0.00030 -0.00026 0.00005 0.00009 0.00008 0.00007 0.00010 0.00009 0.00002 0.00006 0.00004 0.00023 0.00056 0.00009 0.00035 0.00067 0.00020 0.00036 0.00068 0.00021 2.80610 2.79878 1.95056 2.78696 2.47946 2.65691 1.92590 1.92650 2.65831 1.92358 1.92025 2.92320 2.92727 2.12333 2.92303 2.09607 2.09833 2.92506 2.09153 2.09485 2.92409 2.09281 2.09726 2.92414 2.09802 2.09258 2.09309 2.09712 2.91019 2.08721 2.11065 2.10897 2.11178 2.02228 1.92039 1.92307 2.08310 1.99510 2.07820 2.04891 2.09465 2.07679 2.05670 1.90603 1.94253 1.94052 1.91901 1.87887 1.87569 1.95268 1.88681 1.91499 1.91807 1.92034 1.86877 1.94613 1.92459 1.88156 1.91783 1.92369 1.86815 1.94116 1.91816 1.90878 1.92491 1.90552 1.86358 1.94301 1.90946 1.91760 1.90483 1.92505 1.86202 1.93778 1.92332 1.90472 1.92576 1.90398 1.86670 1.92838 1.90944 1.97873 1.88899 1.89092 1.86440 1.90277 1.98427 1.93358 1.88626 1.89132 1.86295 2.08853 2.21899 1.97558 2.88235 -1.27892 0.81160 0.68678 2.80870 -1.38397 3.13963 1.06169 -1.01716 -0.94934 -3.02728 1.17705 2.83186 0.72631 -1.37151 -2.99699 0.12941 0.04162 -3.08680 -2.50615 0.64862 -2.69155 0.43568 0.09230 -3.06366 3.11440 1.00006 -1.03229 0.97830 -1.13604 3.11480 -1.05999 3.10886 1.07651 -3.09329 1.05434 -0.97949 -0.97894 -3.11450 1.13486 1.06133 -1.07422 -3.10805 -0.97447 -3.11117 1.13153 1.12169 -1.01502 -3.05550 -3.10791 1.03857 -1.00192 0.98034 -1.12642 3.11810 3.11979 1.01303 -1.02564 -1.10871 3.06772 1.02904 0.95385 3.09290 -1.14542 3.08665 -1.05748 0.98738 -1.15406 0.98500 3.02985 -0.95928 -3.09692 1.14043 1.15020 -0.98744 -3.03327 -3.09273 1.05281 -0.99302 3.08593 -1.03260 0.98000 -1.10695 1.05771 3.07031 0.90857 3.07323 -1.19736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.004699 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.923625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 5 11 25 12 13 13 30 31 13 32 33 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 12 26 27 28 29 1.4851 1.481 1.0322 1.475 1.3121 1.406 1.0191 1.0195 1.4067 1.0179 1.0161 1.5469 1.549 1.1236 1.5468 1.1092 1.1104 1.5479 1.1068 1.1085 1.5474 1.1075 1.1098 1.5474 1.1102 1.1073 1.1076 1.1098 1.5399 1.1045 1.1169 1.116 1.1175 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 11 12 13 13 30 13 13 32 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 1 12 12 26 2 2 2 11 11 28 2 2 3 1 1 1 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 12 12 12 12 12 12 13 13 13 11 25 25 13 30 31 31 32 33 33 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 26 27 26 27 27 11 28 29 28 29 29 3 4 4 115.8505 110.027 110.1848 119.3328 114.3157 119.0824 117.4194 120.0141 119.004 117.8726 109.2094 111.2908 111.1744 109.9556 107.6526 107.4794 111.8748 108.1135 109.721 109.8957 110.0264 107.0741 111.5061 110.2709 107.8053 109.8905 110.2108 107.0371 111.2185 109.905 109.3601 110.2905 109.1812 106.7759 111.3204 109.4058 109.872 109.1404 110.2978 106.6869 111.0284 110.1985 109.1306 110.339 109.089 106.9532 110.493 109.3946 113.3757 108.2321 108.3423 106.821 109.0099 113.6732 110.7805 108.0888 108.3724 106.7527 119.6677 127.14 113.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 25 25 25 5 5 5 25 25 25 13 13 13 12 12 30 30 31 31 32 32 33 33 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 7 14 6 7 14 12 26 27 12 26 27 11 28 29 3 4 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 2 28 29 2 28 29 2 28 165.0697 -73.3517 46.4275 39.2881 160.8666 -79.3541 179.8857 60.8289 -58.275 -54.413 -173.4698 67.4264 162.3075 41.6692 -78.5288 -171.6963 7.4317 2.4597 -176.7841 -143.5922 37.164 -154.2444 24.9313 5.4071 -175.4172 178.4376 57.2953 -59.1551 56.0543 -65.088 178.4615 -60.7464 178.1114 61.6609 -177.2348 60.397 -56.133 -56.0918 -178.46 65.01 60.8171 -61.5511 -178.0811 -55.8363 -178.2627 64.827 64.2689 -58.1574 -175.0677 -178.0691 59.5045 -57.4057 56.1671 -64.5407 178.6489 178.7538 58.0459 -58.7644 -63.5218 175.7703 58.96 54.6601 177.2217 -65.6183 176.8634 -60.5749 56.585 -66.1085 56.4531 173.613 -54.9656 -177.4459 65.3375 65.8981 -56.5822 -173.7989 -177.2017 60.318 -56.8986 176.7973 -59.1957 56.1447 -63.4432 60.5637 175.9041 52.0369 176.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1;s2s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718547 0.000000 6.017567 2.317059 0.000000 5.160988 2.402100 2.279209 0.000000 1.461497 4.830411 7.143594 6.538645 0.000000 2.451014 6.140814 8.452016 7.561592 1.532683 0.000000 2.451108 5.070103 7.297809 6.998012 1.532671 2.528242 0.000000 3.808723 7.357285 9.671189 8.969356 2.527778 1.527786 2.952646 0.000000 3.808596 6.491251 8.681565 8.499987 2.527534 2.952709 1.527659 2.525220 0.000000 4.286963 7.515539 9.784213 9.309502 2.954768 2.526395 2.526213 1.525942 1.526147 0.000000 1.454848 2.430727 4.745030 4.308531 2.400161 3.753830 2.834524 4.926817 4.268667 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0.000000 2.700462 5.676982 7.735200 7.056798 2.162982 2.787129 1.108537 3.375320 2.193269 2.835549 3.509033 4.600645 6.666338 3.078339 2.584571 3.795958 1.781229 0.000000 4.654238 8.370316 10.706289 9.854831 3.519112 2.187617 3.981139 1.107462 3.513500 2.193009 5.963937 7.118323 9.510929 3.800501 2.514441 2.525708 5.033397 4.194477 0.000000 4.196916 7.605576 9.913691 9.427181 2.843206 2.182357 3.400901 1.109836 2.836529 2.180484 5.207787 6.555402 8.848498 2.607945 3.100744 2.504985 4.235900 4.066826 1.779807 0.000000 4.212347 6.986593 9.070019 9.000536 2.837172 3.390971 2.184158 2.834310 1.110224 2.180283 4.710417 6.225177 8.219957 2.596845 4.063294 4.224014 2.507089 3.104879 3.846637 2.668640 0.000000 4.684618 7.444994 9.413553 9.188919 3.517581 3.978042 2.188031 3.513576 1.107347 2.193057 5.252908 6.624685 8.548481 3.792758 4.199093 5.031371 2.517456 2.524481 4.358698 3.847009 1.779001 0.000000 5.413888 8.839098 11.043419 10.559493 4.004332 3.514602 3.517927 2.191943 2.193781 1.107610 6.410726 7.793171 10.019783 4.163447 3.848934 4.358126 4.356896 3.851617 2.540156 2.497884 2.500462 2.540719 0.000000 4.552448 8.082523 10.266864 9.498240 3.418686 2.834724 2.834325 2.179773 2.179273 1.109763 5.707466 6.901140 9.148290 4.047342 2.664874 3.843558 3.836381 2.663507 2.499242 3.092132 3.091879 2.500687 1.781912 0.000000 1.032198 4.003146 6.316918 5.311232 2.078682 2.528313 3.381331 4.023423 4.608809 4.834098 2.076997 2.653249 5.031295 2.588491 2.729128 2.340690 3.764429 3.544402 4.653781 4.327629 4.897612 5.506660 5.865969 5.025080 0.000000 2.121296 2.708314 4.759679 4.643389 2.782292 4.243161 2.851187 5.301975 4.260407 5.338819 1.104517 2.157686 3.839048 3.025144 4.489497 4.677382 2.230935 3.172201 6.280932 5.484584 4.430706 4.739222 6.299183 5.599297 2.981134 0.000000 2.180289 2.622137 4.845623 4.848503 2.830218 4.143674 3.641913 5.232026 4.837842 5.709191 1.116919 2.168269 3.928688 2.569183 4.692503 4.184397 3.297533 4.243614 6.166073 5.140566 4.715802 5.590735 6.611505 6.189627 2.535186 1.783666 0.000000 2.706715 2.177829 4.011999 2.739420 4.107675 5.071750 4.547831 6.495003 6.091430 6.787032 2.164227 1.115960 2.681457 4.673923 4.922158 5.221976 4.321758 4.365752 7.232318 6.898756 6.499326 6.609280 7.867826 6.759847 2.963696 2.472603 3.082434 0.000000 2.687249 2.143389 4.198271 3.090599 4.096498 4.913981 5.058900 6.378442 6.489689 7.037973 2.169086 1.117491 2.871642 4.371349 5.017444 4.697386 4.962308 5.158977 7.059480 6.582707 6.692399 7.233831 8.081239 7.201082 2.408290 3.074422 2.542175 1.792504 0.000000 6.141876 2.484490 1.019112 3.254945 7.180333 8.540307 7.456387 9.723317 8.778105 9.924132 4.717515 3.946684 2.048274 7.117647 8.787778 8.615812 6.678502 7.714016 10.664171 9.723757 8.729316 9.159078 10.845382 10.213998 6.456022 4.618203 4.629992 4.417874 4.530286 0.000000 6.923363 3.199382 1.019455 2.580440 8.162245 9.375889 8.563550 10.699231 9.988836 11.005599 5.650307 4.479572 2.099887 8.228890 9.493946 9.347149 7.905758 8.673625 11.552087 10.789523 10.048688 10.411636 11.993889 11.191389 7.061859 5.731272 5.708929 4.754377 4.805154 1.742051 0.000000 6.178479 3.296254 2.545500 1.017890 7.583785 8.571519 7.955159 10.015536 9.489700 10.301941 5.283132 3.837119 2.108899 7.983028 8.404390 8.585667 7.505920 7.759345 10.738349 10.352388 9.817625 9.892920 11.371927 10.251974 6.255473 5.426383 5.787968 3.539306 4.092545 3.539144 2.526672 0.000000 4.772836 2.697733 3.281315 1.016107 6.240343 7.067891 6.815775 8.563255 8.354666 8.995298 4.127071 2.606157 2.097012 6.700907 6.881762 6.994546 6.557959 6.614565 9.212096 8.929536 8.717509 8.882978 10.083173 8.941858 4.694459 4.530560 4.716152 2.275547 2.595361 4.110371 3.561951 1.742310 0.000000 2.5503901 0.2203781 0.2116112 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6194 LenP2D= 20369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.77D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -572.807529792623 -572.862412581153 -0.054882788530 -573.112770091251 -0.250357510098 -573.068357628736 0.044412462515 -573.165354452817 -0.096996824081 -573.167743758631 -0.002389305814 -573.167859569346 -0.000115810715 -573.167864559467 -0.000004990120 -573.167921718335 -0.000057158868 -573.167921866258 -0.000000147923 -573.167921889269 -0.000000023011 -573.167921948976 -0.000000059706 -573.167921962183 -0.000000013207 -573.167921962323 -0.000000000140 -573.167921962327 -0.000000000004 -573.167921962327 0.000000000000 -573.167921962 16 5.710639858825e+02 -2.953332291707e+03 9.998130549077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30520573e+00 6.61796295e-01 -1.60715703e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 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 1 1 0.001588263 -0.001620355 0.012853672 0.011543937 -0.007691226 -0.004725024 -0.022817604 -0.018117894 -0.005972688 -0.005874231 0.025751000 0.010818664 0.004627130 0.004454952 0.012463512 0.002542552 -0.000935114 0.000179742 0.007885887 -0.008079036 -0.004088331 0.003295945 0.002543357 -0.000905754 0.004479849 0.000256061 0.002194392 0.004699580 -0.002068940 -0.000577172 -0.017972483 0.004278199 0.006136706 -0.004851582 -0.008340831 -0.005121817 -0.000927501 -0.008631854 -0.003350922 0.004694158 -0.006659308 -0.014714285 -0.003814841 -0.000090102 0.006210216 -0.003261780 0.007074155 -0.003816041 -0.008187159 -0.001057280 -0.000963038 -0.002972040 0.004432684 0.005725514 0.005550265 0.005404701 0.000707834 0.001371148 -0.001311045 -0.008199446 0.000556144 -0.002053156 -0.007839178 0.000670107 -0.007065971 0.002829404 0.007763290 -0.002557134 -0.000887888 0.000083825 0.001282474 0.007959830 -0.002513155 0.010715695 -0.002521209 0.004005779 -0.002766406 0.001937793 -0.004032053 -0.007347714 -0.011773470 0.004952027 0.005419592 0.009476857 0.000661430 0.013999294 -0.004287367 0.006017106 0.001037904 0.000034457 -0.001335541 -0.000378719 0.000030715 -0.001311899 0.001711848 0.000833657 0.002883449 -0.001589832 -0.000649336 0.025751000 0.006959664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.182646399785 -573.182686357612 -0.000039957827 -573.182686022106 0.000000335506 -573.182686568842 -0.000000546737 -573.182686613326 -0.000000044484 -573.182686621805 -0.000000008479 -573.182686621924 -0.000000000119 -573.182686621941 -0.000000000017 -573.182686621943 -0.000000000002 -573.182686622 9 5.702188323025e+02 -2.923008665604e+03 9.851053621756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -14.005639 -13.994919 -13.961558 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0.510045 0.528970 0.545872 0.548388 0.567495 0.575011 0.598445 0.660688 0.698260 0.704287 0.718389 0.725529 0.755738 0.770688 0.792929 0.834815 0.855440 0.899207 0.911851 0.929584 0.950604 0.951658 0.968317 0.971615 0.978264 0.998084 1.017554 1.024005 1.039924 1.066455 1.079904 1.101553 1.108485 1.118165 1.121398 1.154248 1.165544 1.192117 1.214968 1.220864 1.276451 1.282203 1.311616 1.356919 1.419700 1.435409 1.471710 1.479679 1.621692 22.399360 22.480043 22.563486 22.607864 22.616881 22.657956 22.676216 22.687083 22.703862 31.429828 31.497402 31.562530 31.573554 22.047475 22.047149 22.048542 22.047423 15.961282 15.960062 15.958433 15.958013 15.958528 15.957278 15.958735 15.958367 15.957357 1.856372 1.697964 1.981160 1.936564 1.372002 1.494460 1.412723 1.618246 1.554307 1.406928 1.506428 1.405260 1.393545 1.153066 1.358591 1.218498 1.393281 1.217334 1.183185 1.061560 1.010531 1.064083 1.443703 1.245665 1.231839 1.151206 1.387070 1.288114 1.280007 1.127048 1.173862 1.151591 1.338124 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57.399215 57.420359 57.410320 57.411886 57.412833 57.381435 57.361761 57.388435 57.388567 80.072476 80.073734 80.071033 80.070694 5.702188323025D+02 PT9926.200S 2017-04-28T20:29:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N 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 H H -0.291847 -0.086723 -0.656523 -0.668177 -0.001370 -0.469031 -0.453504 -0.408243 -0.424344 -0.390556 -0.395799 -0.490194 0.232884 0.191898 0.215952 0.182918 0.220779 0.216205 0.200235 0.194313 0.194833 0.199638 0.197746 0.194174 0.223157 0.232078 0.191443 0.219199 0.174153 0.327189 0.286635 0.296061 0.344820 0.00000 -9.90910 -9.90572 -9.89462 -9.88220 -9.87990 -9.87971 -9.87925 -9.87246 -0.88107 -0.80797 -0.78695 -0.77544 -0.72931 -0.66169 -0.65467 -0.62097 -0.55382 -0.53653 -0.52276 -0.51185 -0.48189 -0.48113 -0.47163 -0.42267 -0.41679 -0.41079 -0.39995 -0.38743 -0.37769 -0.37192 -0.36008 -0.33811 -0.33265 -0.31983 -0.30641 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22.67622 22.68708 22.70386 31.42983 31.49740 31.56253 31.57355 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 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 -14.00564 -13.99492 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0.49047 0.19153 0.49615 0.21339 0.49354 0.19834 0.49458 0.17172 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N 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 H H -0.338999 -0.100556 -0.633903 -0.655828 0.020861 -0.457402 -0.417352 -0.395274 -0.396010 -0.384285 -0.377026 -0.468078 0.200767 0.169880 0.208109 0.179083 0.202373 0.203588 0.195558 0.191800 0.190112 0.196026 0.194179 0.189488 0.232598 0.215116 0.196033 0.204055 0.184798 0.318001 0.290459 0.308123 0.333708 0.00000 -8.84960148e-01 5.60090316e-01 2.38962734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2493 1.4236 0.6074 2.7304 -57.1966 -78.8687 -80.9714 -3.3269 -5.2955 2.4236 15.1490 -6.5232 -8.6258 -3.3269 -5.2955 2.4236 -191.8676 1.0879 10.1623 -8.7903 4.7445 16.1123 -14.1007 0.6878 -0.2833 -19.8844 -4762.6396 -499.7283 -239.3456 66.4050 -42.7115 53.9479 11.2540 -37.8479 12.8378 -1080.8405 -967.4573 -117.9765 112.3994 3.9974 6.0198 0 -573.1826866 2.896E-9 2.897E-5 11.2629008,-4.8498147,-6.4130861,-2.473488,-3.9371053,1.80188 C01 [X(C9H20N4)] -0.8849601 0.5600903 0.2389627 @ 0.000058584 -0.000025864 -0.000078999 0.000016452 0.000059718 0.000060166 0.000034665 -0.000000175 0.000056524 -0.000027585 0.000012716 -0.000083158 -0.000070729 0.000061731 0.000058534 0.000010286 -0.000003255 -0.000021882 0.000041261 -0.000008898 0.000014911 -0.000022044 0.000007145 -0.000007496 -0.000010059 0.000007956 0.000012129 0.000008919 -0.000011630 0.000001356 0.000048758 0.000015578 0.000052730 -0.000104777 -0.000072646 -0.000082994 0.000016257 -0.000030829 0.000003017 -0.000001497 -0.000012941 -0.000011338 -0.000004371 0.000002702 -0.000008677 0.000001187 -0.000004472 -0.000009452 0.000007686 -0.000000553 0.000003116 -0.000011215 0.000009084 0.000003611 -0.000005941 0.000000306 -0.000017255 0.000003324 -0.000012393 -0.000001385 0.000002117 -0.000002199 0.000007062 0.000000025 0.000008009 0.000005343 0.000001881 0.000003039 0.000003383 -0.000003482 0.000007146 -0.000009667 -0.000004515 -0.000010877 -0.000004853 -0.000013118 -0.000005903 -0.000011615 -0.000003135 -0.000009629 0.000004987 0.000013274 0.000021482 0.000022645 0.000015806 0.000003795 -0.000002651 -0.000011823 -0.000012945 -0.000015516 -0.000009254 -0.000010128 -0.000006780 0.000001413 0.000014929 0.000024747 0.000021648 0.000000003 0.000039460 164.12309999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1;s2s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000026498 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1;s2s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30855.inp" -scrdir="/scratch/" chk=000026498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026498 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 14 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000156 0.000041 0.020009 0.008621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.5017655699 170 392 170 51 51 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1;s2s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765491 0.000000 6.083084 2.350474 0.000000 5.279245 2.435021 2.348020 0.000000 1.485107 4.966274 7.268545 6.697141 0.000000 2.471836 6.204207 8.538682 7.679306 1.546851 0.000000 2.505123 5.475825 7.601332 7.180931 1.549028 2.535307 0.000000 3.856640 7.501592 9.821535 9.129565 2.562898 1.546845 2.979701 0.000000 3.875891 6.905338 9.011519 8.711174 2.559976 2.974003 1.547893 2.550903 0.000000 4.359111 7.846815 10.067438 9.492218 3.002545 2.553348 2.555805 1.547355 1.547401 0.000000 1.481048 2.454960 4.760677 4.379119 2.513391 3.826393 3.164080 5.060889 4.574710 5.414562 0.000000 2.482293 1.475030 3.702897 2.892910 3.852184 4.931572 4.513229 6.324968 6.000721 6.750000 1.539922 0.000000 4.863603 1.312113 1.405997 1.406720 6.154618 7.326620 6.600107 8.681165 8.071985 9.001771 3.669176 2.406988 0.000000 2.161805 5.062159 7.335975 7.056924 1.123573 2.170079 2.169662 2.788471 2.781968 3.350004 2.717368 4.166867 6.336210 0.000000 2.673293 6.398205 8.677533 7.575521 2.165622 1.109194 2.792210 2.188793 3.375562 2.834455 4.130422 5.022508 7.402316 3.081822 0.000000 2.713873 6.235767 8.579519 7.648339 2.187437 1.110386 3.501261 2.191365 3.984412 3.516078 4.018854 4.957969 7.339475 2.508831 1.785078 0.000000 2.771778 4.937421 6.911543 6.774192 2.193725 3.501948 1.106785 3.989156 2.187849 3.513738 2.874121 4.227526 6.050606 2.513782 3.800424 4.351464 0.000000 2.700461 5.676982 7.735200 7.056798 2.162983 2.787130 1.108537 3.375320 2.193269 2.835549 3.509033 4.600645 6.666338 3.078340 2.584572 3.795958 1.781229 0.000000 4.654237 8.370315 10.706289 9.854831 3.519111 2.187617 3.981139 1.107462 3.513500 2.193009 5.963937 7.118323 9.510929 3.800501 2.514441 2.525708 5.033397 4.194478 0.000000 4.196916 7.605576 9.913691 9.427181 2.843205 2.182357 3.400900 1.109836 2.836529 2.180484 5.207788 6.555403 8.848498 2.607945 3.100744 2.504985 4.235900 4.066826 1.779807 0.000000 4.212346 6.986593 9.070019 9.000536 2.837172 3.390972 2.184158 2.834310 1.110225 2.180283 4.710418 6.225178 8.219957 2.596845 4.063295 4.224015 2.507089 3.104879 3.846638 2.668640 0.000000 4.684618 7.444994 9.413553 9.188919 3.517581 3.978043 2.188030 3.513576 1.107348 2.193056 5.252909 6.624686 8.548482 3.792758 4.199093 5.031371 2.517456 2.524481 4.358698 3.847009 1.779001 0.000000 5.413888 8.839099 11.043419 10.559494 4.004332 3.514602 3.517927 2.191943 2.193781 1.107610 6.410727 7.793172 10.019784 4.163447 3.848935 4.358126 4.356896 3.851618 2.540156 2.497884 2.500463 2.540719 0.000000 4.552448 8.082523 10.266864 9.498240 3.418686 2.834725 2.834325 2.179773 2.179273 1.109763 5.707466 6.901140 9.148290 4.047342 2.664875 3.843558 3.836380 2.663507 2.499244 3.092132 3.091879 2.500687 1.781913 0.000000 1.032199 4.003146 6.316918 5.311232 2.078682 2.528313 3.381332 4.023424 4.608809 4.834098 2.076997 2.653249 5.031295 2.588492 2.729128 2.340691 3.764430 3.544402 4.653781 4.327629 4.897613 5.506661 5.865969 5.025080 0.000000 2.121296 2.708315 4.759679 4.643389 2.782292 4.243160 2.851187 5.301974 4.260407 5.338819 1.104517 2.157687 3.839049 3.025144 4.489497 4.677382 2.230934 3.172200 6.280932 5.484584 4.430705 4.739221 6.299183 5.599296 2.981134 0.000000 2.180289 2.622136 4.845623 4.848503 2.830219 4.143675 3.641914 5.232026 4.837842 5.709192 1.116919 2.168269 3.928688 2.569183 4.692504 4.184397 3.297534 4.243614 6.166073 5.140567 4.715802 5.590735 6.611506 6.189627 2.535186 1.783666 0.000000 2.706716 2.177829 4.011998 2.739420 4.107676 5.071751 4.547832 6.495003 6.091431 6.787032 2.164227 1.115960 2.681457 4.673924 4.922159 5.221976 4.321758 4.365752 7.232319 6.898757 6.499326 6.609281 7.867827 6.759847 2.963696 2.472603 3.082434 0.000000 2.687249 2.143389 4.198271 3.090599 4.096498 4.913981 5.058900 6.378442 6.489689 7.037973 2.169086 1.117490 2.871642 4.371349 5.017444 4.697386 4.962308 5.158976 7.059480 6.582707 6.692399 7.233831 8.081239 7.201082 2.408290 3.074422 2.542174 1.792504 0.000000 6.141877 2.484490 1.019112 3.254945 7.180334 8.540307 7.456387 9.723318 8.778105 9.924132 4.717515 3.946684 2.048274 7.117648 8.787778 8.615812 6.678502 7.714016 10.664172 9.723757 8.729316 9.159078 10.845382 10.213998 6.456022 4.618204 4.629992 4.417874 4.530287 0.000000 6.923364 3.199382 1.019455 2.580440 8.162246 9.375889 8.563550 10.699232 9.988836 11.005599 5.650307 4.479572 2.099887 8.228891 9.493947 9.347150 7.905759 8.673624 11.552087 10.789523 10.048688 10.411636 11.993889 11.191388 7.061859 5.731272 5.708929 4.754377 4.805154 1.742051 0.000000 6.178479 3.296254 2.545500 1.017890 7.583785 8.571519 7.955159 10.015536 9.489700 10.301940 5.283131 3.837118 2.108899 7.983028 8.404390 8.585666 7.505920 7.759345 10.738349 10.352388 9.817625 9.892920 11.371927 10.251973 6.255472 5.426383 5.787968 3.539305 4.092545 3.539144 2.526672 0.000000 4.772836 2.697733 3.281315 1.016107 6.240344 7.067891 6.815776 8.563256 8.354666 8.995298 4.127071 2.606157 2.097013 6.700908 6.881762 6.994546 6.557960 6.614565 9.212097 8.929536 8.717510 8.882979 10.083174 8.941858 4.694459 4.530561 4.716152 2.275547 2.595362 4.110371 3.561951 1.742309 0.000000 C9H20N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1;s2s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5503899 0.2203781 0.2116112 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= 7021 NPrTT= 34786 LenC2= 6194 LenP2D= 20369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.77D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -572.849659585166 -572.898717331664 -0.049057746498 -573.127109296099 -0.228391964436 -573.082120338565 0.044988957535 -573.180158294010 -0.098037955445 -573.182358754533 -0.002200460523 -573.182477376838 -0.000118622304 -573.182483994834 -0.000006617996 -573.182691242950 -0.000207248116 -573.182691607652 -0.000000364702 -573.182691590121 0.000000017531 -573.182691648626 -0.000000058505 -573.182691660878 -0.000000012251 -573.182691661216 -0.000000000338 -573.182691661226 -0.000000000011 -573.182691661228 -0.000000000001 -573.182691661 16 5.702188048231e+02 -2.923008568579e+03 9.851053065245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150016. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.67D+02 6.93D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 4.88D+01 2.41D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.30D-01 4.14D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 4.13D-05 6.66D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 2.01D-09 4.11D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 5.57D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.737 3.832 112.195 4.881 -5.032 98.468 235.260 5.280 182.673 16.197 -14.855 172.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.200S 2017-04-28T20:35:55.000+02:00 -14.00564 -13.99492 -13.96156 -13.94772 -9.98619 -9.90910 -9.90572 -9.89462 -9.88220 -9.87990 -9.87971 -9.87925 -9.87246 -0.88107 -0.80797 -0.78695 -0.77544 -0.72931 -0.66169 -0.65467 -0.62097 -0.55382 -0.53653 -0.52276 -0.51185 -0.48189 -0.48113 -0.47163 -0.42267 -0.41679 -0.41080 -0.39995 -0.38742 -0.37769 -0.37192 -0.36008 -0.33811 -0.33266 -0.31983 -0.30641 -0.30166 -0.29537 -0.28523 -0.28256 -0.26438 -0.25282 -0.24510 -0.21529 -0.18351 -0.17274 -0.15213 0.02197 0.05069 0.07868 0.08897 0.10017 0.10974 0.11111 0.11676 0.12029 0.12452 0.13077 0.14008 0.14246 0.15175 0.15701 0.17330 0.17662 0.18346 0.19040 0.19897 0.19948 0.20453 0.20962 0.21160 0.21681 0.21797 0.22899 0.23742 0.24371 0.25279 0.25694 0.26497 0.27174 0.28984 0.29612 0.31098 0.31251 0.31946 0.32563 0.34805 0.35679 0.36026 0.36878 0.37439 0.38354 0.39764 0.39871 0.42087 0.42953 0.44495 0.44543 0.46282 0.46929 0.48269 0.48436 0.49396 0.50710 0.51004 0.52897 0.54587 0.54839 0.56750 0.57501 0.59845 0.66068 0.69826 0.70429 0.71838 0.72553 0.75574 0.77069 0.79293 0.83482 0.85544 0.89920 0.91185 0.92958 0.95060 0.95166 0.96831 0.97162 0.97826 0.99808 1.01756 1.02401 1.03992 1.06645 1.07990 1.10155 1.10848 1.11816 1.12140 1.15425 1.16554 1.19212 1.21497 1.22086 1.27645 1.28220 1.31161 1.35692 1.41970 1.43540 1.47171 1.47967 1.62169 22.39936 22.48004 22.56348 22.60786 22.61688 22.65796 22.67622 22.68708 22.70386 31.42983 31.49740 31.56253 31.57355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N 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 H H -0.338986 -0.100529 -0.633912 -0.655804 0.020876 -0.457372 -0.417377 -0.395317 -0.396030 -0.384231 -0.377038 -0.468102 0.200734 0.169876 0.208106 0.179082 0.202376 0.203586 0.195559 0.191804 0.190118 0.196030 0.194175 0.189476 0.232595 0.215118 0.196032 0.204059 0.184804 0.318004 0.290462 0.308123 0.333703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.106391 -0.100529 -0.025446 -0.013978 0.190752 -0.070183 -0.011415 -0.007954 -0.009882 -0.000580 0.034112 -0.079240 0.200734 0.00000 8.93289596e-01 -5.46271196e-01 2.39949405e-01 1.73737266e+02 3.83194671e+00 1.12195275e+02 4.88088072e+00 -5.03240061e+00 9.84676862e+01 -5.8485 -0.0005 -0.0004 -0.0002 6.6358 13.7854 24.2750 38.7165 51.3822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2282 38.5848 51.3227 68.1883 107.0551 138.2637 181.2781 215.6337 221.3463 248.1772 303.8045 325.8556 363.6461 392.7928 411.0570 433.4158 437.9993 452.7248 460.0295 489.4452 548.2382 565.3423 587.9187 678.7800 692.7864 781.1618 787.7283 810.7564 843.3638 877.2608 886.1957 893.6701 921.3285 963.7598 999.6545 1035.2855 1040.9567 1050.2208 1050.9956 1060.3854 1082.5991 1105.5970 1112.9268 1142.9473 1148.7554 1169.9095 1185.1624 1208.6558 1239.8464 1250.2347 1256.8765 1279.8948 1292.2858 1308.9100 1313.8933 1333.8849 1339.8491 1341.3510 1343.1438 1363.1245 1376.4193 1406.7949 1455.0511 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