Gaussian 09 GINC-KIMIK2028 CBGUSER 000230187 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,12,11,7,6,10,13,4,8,3,5,2,1/CRV:3.3,4.3/rA:34OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s1;s4;s8;s6;s7s11;s2s10;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15055.inp" -scrdir="/scratch/" chk=000230187.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230187 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 5 8 5 13 4 5 6 15 7 9 16 17 11 18 19 12 20 21 10 14 22 23 24 25 13 26 27 12 28 29 30 31 32 33 34 1.4331 1.4552 1.4403 1.4415 1.5487 1.5388 1.542 1.119 1.5455 1.5325 1.119 1.1076 1.4953 1.1096 1.1151 1.4988 1.108 1.1105 1.5365 1.5207 1.1127 1.0954 1.0961 1.0952 1.5292 1.1028 1.1097 1.3366 1.0888 1.0881 1.1051 1.1037 1.0983 1.0938 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 5 5 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 2 2 3 3 3 3 11 11 18 4 4 4 12 12 20 1 1 1 10 10 14 4 4 4 23 23 24 8 8 8 13 13 26 6 6 12 7 7 11 2 2 2 10 10 30 8 8 8 32 32 33 1 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 13 5 6 15 6 15 15 7 9 16 9 16 16 2 3 17 3 17 17 11 18 19 18 19 19 12 20 21 20 21 21 10 14 22 14 22 22 23 24 25 24 25 25 13 26 27 26 27 27 12 28 28 11 29 29 10 30 31 30 31 31 32 33 34 33 34 34 114.4067 114.0027 111.5572 110.3515 109.2216 109.9315 107.0888 108.5883 109.4857 112.3458 107.7292 109.6886 108.6557 108.8494 109.5468 107.8749 109.4513 105.2764 109.0697 115.4571 112.9217 108.8269 109.1961 111.0708 109.2683 105.2609 113.1321 109.1863 109.9848 109.9368 108.5503 105.7895 108.8284 103.649 107.5638 113.3799 111.1884 111.7605 111.5975 111.0763 112.0 106.7866 107.8246 107.2974 109.5488 111.1184 109.2403 111.3011 109.1571 106.3954 123.224 114.9992 121.7668 123.2374 114.9371 121.8174 110.2216 102.2144 108.8798 112.5684 112.512 109.9165 110.7856 111.8783 111.0857 108.4121 106.1967 108.2669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 5 5 5 13 13 13 5 5 5 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 7 7 7 16 16 16 3 3 18 18 19 19 4 4 20 20 21 21 1 1 1 14 14 14 22 22 22 1 1 1 10 10 10 22 22 22 8 8 8 26 26 26 27 27 27 6 6 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 5 5 5 8 8 8 5 5 5 13 13 13 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 2 3 17 10 14 22 1 3 17 10 30 31 7 9 16 7 9 16 7 9 16 1 2 17 1 2 17 1 2 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 23 24 25 23 24 25 23 24 25 12 28 12 28 12 28 11 29 11 29 11 29 13 26 27 13 26 27 13 26 27 32 33 34 32 33 34 32 33 34 2 30 31 2 30 31 2 30 31 7 29 7 29 -58.1887 -172.285 61.354 57.1495 178.0966 -63.4125 57.3137 173.0742 -62.4631 -56.2816 -176.163 67.5807 -177.5338 -55.4038 64.4737 59.9538 -177.9162 -58.0387 -59.3468 62.7832 -177.3393 -71.9505 171.1448 50.8048 50.8024 -66.1023 173.5578 168.5914 51.6867 -68.6532 -45.3481 -169.168 76.4279 -168.8092 67.371 -47.0332 74.3359 -49.4839 -163.8881 -45.1718 -167.9408 76.3939 -168.879 68.352 -47.3132 72.2408 -50.5282 -166.1935 67.4275 -173.5304 -53.5712 -170.5577 -51.5155 68.4436 -51.797 67.2452 -172.7957 16.5399 -164.5961 139.1149 -42.0211 -105.1954 73.6686 16.85 -164.169 139.2013 -41.8177 -105.5193 73.4617 -52.8864 -176.28 66.6361 -167.6598 68.9466 -48.1373 65.4159 -57.9777 -175.0616 61.218 -177.6856 -56.5649 179.045 -59.8586 61.2621 -54.3318 66.7647 -172.1147 53.0958 166.5027 -68.6365 176.3816 -70.2114 54.6493 -66.4778 46.9291 171.7899 -1.8348 179.2526 179.3762 0.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7340 LenP2D= 24547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.83D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00329 0.00397 0.00512 0.00564 0.00609 0.01162 0.01229 0.01381 0.01812 0.01873 0.02911 0.02945 0.03365 0.03563 0.03632 0.04110 0.04355 0.04570 0.04803 0.04878 0.05004 0.05165 0.05340 0.05385 0.05408 0.05574 0.05682 0.05689 0.05762 0.06043 0.06155 0.06600 0.07791 0.08000 0.08946 0.09300 0.09504 0.09533 0.10246 0.10356 0.11486 0.12275 0.13829 0.14397 0.15313 0.15459 0.15503 0.16000 0.16000 0.16004 0.16033 0.16097 0.16207 0.16401 0.17029 0.19222 0.19478 0.20257 0.21933 0.21968 0.27340 0.27407 0.27754 0.28442 0.28949 0.29830 0.30299 0.30433 0.31697 0.31724 0.31853 0.32134 0.32309 0.32506 0.32551 0.32659 0.32806 0.32873 0.33066 0.33096 0.33253 0.33377 0.33783 0.33883 0.34141 0.34191 0.34294 0.34447 0.34939 0.35025 0.35935 0.36180 0.38243 0.40017 0.55382 RFO step: Lambda=-3.42944597D-07. 1 2 3 0.00137908 0.00000123 0.00000000 0.00000130 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A62 A63 A64 A65 A66 A67 A68 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.76794 2.81229 2.77337 2.78967 2.94447 2.89567 2.93179 2.09882 2.93395 2.92033 2.09449 2.11104 2.86241 2.09007 2.09598 2.86727 2.09673 2.10299 2.92082 2.88666 2.10972 2.08753 2.09082 2.09387 2.91336 2.09362 2.08927 2.56784 2.07757 2.07727 2.08178 2.10532 2.08546 2.08863 2.08665 1.94339 1.92251 1.96633 1.93353 1.88400 1.93392 1.84950 1.89255 1.90792 1.98408 1.86745 1.92322 1.88868 1.88941 1.94436 1.90385 1.88740 1.88834 1.87722 1.96334 1.95756 1.90661 1.90191 1.92288 1.92502 1.84640 1.97683 1.90295 1.91061 1.91257 1.91474 1.84119 1.90397 1.85868 1.88073 1.99262 1.89833 1.92613 1.95213 1.92615 1.94185 1.87355 1.89097 1.87618 1.91536 1.92153 1.90260 1.92143 1.91128 1.89135 2.15278 2.04312 2.08727 2.14426 2.04803 2.09089 1.92810 1.84217 1.90675 1.95948 1.92338 1.90179 1.92898 1.93012 1.92325 1.89631 1.88786 1.89636 -1.06192 3.13785 0.99745 0.99895 -3.12589 -1.05920 1.05577 -3.13480 -1.00972 -1.00997 -3.13202 1.10860 -3.03455 -0.87768 1.20718 1.07113 -3.05518 -0.97032 -0.99856 1.15832 -3.04000 -1.04439 3.12095 1.04978 1.13290 -0.98495 -3.05612 -3.10081 1.06452 -1.00665 -0.80004 -2.93717 1.33651 -2.99580 1.15025 -0.85925 1.26446 -0.87267 -2.88218 -0.77805 -2.91242 1.36472 -2.97047 1.17835 -0.82770 1.24993 -0.88444 -2.89048 1.19256 -3.00609 -0.92492 -2.94210 -0.85756 1.22361 -0.87976 1.20478 -2.99724 0.25314 -2.88246 2.38101 -0.75459 -1.87023 1.27735 0.24425 -2.89144 2.37325 -0.76244 -1.89624 1.25126 -0.94837 -3.06590 1.14477 -3.02509 1.14056 -0.93195 1.09868 -1.01886 -3.09137 1.02719 3.12781 -1.05845 3.12938 -1.05319 1.04374 -1.00943 1.09119 -3.09507 0.96812 3.01925 -1.14056 3.08572 -1.14634 0.97703 -1.11972 0.93141 3.05479 0.03269 -3.11494 -3.11503 0.02052 0.00007 -0.00003 -0.00012 0.00003 -0.00022 0.00003 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00005 0.00003 0.00001 -0.00007 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00004 -0.00002 -0.00008 -0.00001 0.00001 0.00008 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00004 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00005 -0.00002 -0.00015 0.00008 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00017 0.00001 -0.00006 0.00007 0.00011 0.00005 0.00005 -0.00010 0.00000 0.00004 0.00002 -0.00001 -0.00011 0.00008 0.00002 0.00020 -0.00014 -0.00006 -0.00003 0.00005 -0.00003 0.00002 -0.00005 0.00004 -0.00007 0.00005 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00008 -0.00005 0.00001 -0.00008 0.00002 -0.00007 0.00006 -0.00004 0.00007 -0.00002 0.00001 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-0.00023 -0.00021 0.00001 0.00024 0.00020 0.00066 0.00062 0.00048 0.00050 0.00046 0.00032 0.00052 0.00048 0.00034 -0.00028 -0.00071 -0.00080 -0.00047 -0.00090 -0.00099 -0.00007 -0.00050 -0.00059 -0.00064 -0.00053 -0.00040 -0.00049 -0.00038 -0.00025 -0.00082 -0.00072 -0.00058 -0.00026 -0.00019 -0.00021 0.00014 0.00021 0.00019 -0.00049 -0.00042 -0.00044 -0.00006 -0.00015 -0.00025 -0.00037 -0.00047 -0.00057 0.00037 0.00027 0.00017 0.00031 0.00053 0.00004 0.00026 0.00007 0.00029 -0.00009 -0.00024 -0.00022 -0.00036 -0.00037 -0.00052 -0.00034 -0.00063 -0.00032 -0.00016 -0.00045 -0.00014 -0.00017 -0.00046 -0.00015 -0.00299 -0.00315 -0.00283 -0.00305 -0.00322 -0.00289 -0.00292 -0.00308 -0.00276 0.00044 0.00016 0.00049 0.00058 0.00030 0.00063 0.00039 0.00010 0.00043 0.00006 0.00021 -0.00016 -0.00002 0.00031 0.00003 -0.00026 0.00020 -0.00040 0.00006 0.00004 -0.00001 0.00000 -0.00009 0.00001 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00014 -0.00001 -0.00001 0.00010 0.00006 0.00000 -0.00019 -0.00001 0.00012 0.00001 0.00003 0.00005 -0.00001 -0.00002 0.00007 0.00000 0.00008 -0.00008 0.00000 -0.00035 -0.00025 -0.00017 0.00045 0.00014 0.00021 -0.00015 -0.00046 -0.00027 0.00033 0.00040 0.00019 0.00035 0.00007 -0.00040 0.00000 0.00002 -0.00002 0.00000 -0.00019 0.00008 0.00006 0.00006 -0.00001 0.00003 -0.00008 0.00022 -0.00002 -0.00014 -0.00001 0.00006 -0.00009 0.00001 0.00003 0.00006 -0.00007 0.00012 -0.00020 0.00001 0.00003 0.00000 0.00004 0.00010 -0.00005 0.00001 0.00010 -0.00002 -0.00014 -0.00010 0.00001 0.00009 -0.00013 -0.00005 0.00018 -0.00020 0.00002 -0.00011 -0.00005 0.00024 0.00010 -0.00030 0.00013 0.00024 -0.00003 -0.00007 0.00002 0.00057 0.00032 0.00055 -0.00045 -0.00043 -0.00056 -0.00025 0.00004 0.00002 -0.00007 0.00009 0.00002 0.00069 0.00067 0.00045 0.00056 0.00054 0.00032 0.00055 0.00053 0.00031 -0.00118 -0.00164 -0.00165 -0.00143 -0.00189 -0.00190 -0.00086 -0.00133 -0.00134 -0.00055 -0.00048 -0.00042 -0.00023 -0.00017 -0.00010 -0.00077 -0.00071 -0.00064 -0.00034 -0.00027 -0.00033 0.00013 0.00019 0.00013 -0.00053 -0.00046 -0.00052 -0.00052 -0.00054 -0.00061 -0.00081 -0.00082 -0.00089 -0.00003 -0.00004 -0.00011 0.00016 0.00044 -0.00005 0.00024 0.00001 0.00030 -0.00010 -0.00020 -0.00020 -0.00030 -0.00030 -0.00040 -0.00029 -0.00044 -0.00025 -0.00024 -0.00040 -0.00020 -0.00022 -0.00037 -0.00018 -0.00254 -0.00269 -0.00242 -0.00250 -0.00266 -0.00239 -0.00246 -0.00261 -0.00234 0.00039 0.00025 0.00051 0.00046 0.00031 0.00057 0.00033 0.00018 0.00045 0.00015 0.00026 -0.00014 -0.00003 2.76826 2.81232 2.77311 2.78987 2.94407 2.89574 2.93183 2.09881 2.93395 2.92024 2.09449 2.11101 2.86241 2.09011 2.09595 2.86726 2.09677 2.10301 2.92068 2.88666 2.10971 2.08763 2.09088 2.09387 2.91317 2.09361 2.08938 2.56785 2.07761 2.07732 2.08177 2.10531 2.08553 2.08863 2.08673 1.94332 1.92251 1.96597 1.93328 1.88383 1.93436 1.84964 1.89276 1.90776 1.98362 1.86718 1.92355 1.88908 1.88960 1.94470 1.90392 1.88700 1.88834 1.87724 1.96332 1.95756 1.90642 1.90199 1.92294 1.92508 1.84639 1.97686 1.90287 1.91083 1.91255 1.91460 1.84118 1.90403 1.85859 1.88074 1.99265 1.89838 1.92606 1.95225 1.92595 1.94185 1.87359 1.89097 1.87622 1.91546 1.92148 1.90261 1.92153 1.91126 1.89121 2.15268 2.04313 2.08736 2.14413 2.04797 2.09106 1.92789 1.84219 1.90664 1.95943 1.92362 1.90189 1.92868 1.93025 1.92349 1.89628 1.88780 1.89638 -1.06135 3.13817 0.99800 0.99850 -3.12633 -1.05976 1.05552 -3.13476 -1.00970 -1.01004 -3.13193 1.10863 -3.03386 -0.87700 1.20763 1.07169 -3.05463 -0.97000 -0.99801 1.15885 -3.03969 -1.04556 3.11931 1.04814 1.13147 -0.98684 -3.05801 -3.10168 1.06319 -1.00798 -0.80059 -2.93766 1.33609 -2.99603 1.15009 -0.85935 1.26369 -0.87338 -2.88282 -0.77839 -2.91270 1.36439 -2.97034 1.17854 -0.82756 1.24940 -0.88490 -2.89100 1.19204 -3.00662 -0.92553 -2.94291 -0.85839 1.22271 -0.87978 1.20473 -2.99735 0.25330 -2.88202 2.38097 -0.75435 -1.87022 1.27765 0.24415 -2.89164 2.37305 -0.76274 -1.89654 1.25086 -0.94866 -3.06635 1.14452 -3.02533 1.14017 -0.93215 1.09846 -1.01923 -3.09154 1.02466 3.12512 -1.06086 3.12687 -1.05585 1.04135 -1.01189 1.08857 -3.09741 0.96852 3.01950 -1.14005 3.08618 -1.14603 0.97761 -1.11939 0.93160 3.05523 0.03285 -3.11468 -3.11517 0.02049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000028 0.005638 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.424990e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 5 8 5 13 4 5 6 15 7 9 16 17 11 18 19 12 20 21 10 14 22 23 24 25 13 26 27 12 28 29 30 31 32 33 34 1.4647 1.4882 1.4676 1.4762 1.5581 1.5323 1.5514 1.1106 1.5526 1.5454 1.1084 1.1171 1.5147 1.106 1.1091 1.5173 1.1095 1.1129 1.5456 1.5276 1.1164 1.1047 1.1064 1.108 1.5417 1.1079 1.1056 1.3588 1.0994 1.0992 1.1016 1.1141 1.1036 1.1053 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A62 A63 A64 A65 A66 A67 A68 5 5 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 2 2 3 3 3 3 11 11 18 4 4 4 12 12 20 1 1 1 10 10 14 4 4 4 23 23 24 8 8 8 13 13 26 6 6 12 7 7 11 2 2 2 10 10 30 8 8 8 32 32 33 1 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 13 5 6 15 6 15 15 7 9 16 9 16 16 2 3 17 3 17 17 11 18 19 18 19 19 12 20 21 20 21 21 10 14 22 14 22 22 23 24 25 24 25 25 13 26 27 26 27 27 12 28 28 11 29 29 10 30 31 30 31 31 32 33 34 33 34 34 111.3482 110.1517 112.6622 110.7829 107.9453 110.8053 105.9688 108.4353 109.3155 113.6796 106.997 110.1925 108.2135 108.255 111.4035 109.0826 108.1403 108.1941 107.5568 112.4914 112.16 109.2409 108.9713 110.1728 110.2957 105.7909 113.2639 109.0312 109.4698 109.5822 109.7067 105.4922 109.0893 106.4945 107.7578 114.1687 108.7662 110.3593 111.849 110.3605 111.2596 107.3467 108.3448 107.4972 109.7418 110.0958 109.011 110.09 109.5083 108.3663 123.3453 117.0621 119.5916 122.857 117.3432 119.7989 110.4718 105.5486 109.2485 112.2701 110.2014 108.9645 110.5227 110.5875 110.194 108.6507 108.1666 108.6532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 5 5 5 13 13 13 5 5 5 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 7 7 7 16 16 16 3 3 18 18 19 19 4 4 20 20 21 21 1 1 1 14 14 14 22 22 22 1 1 1 10 10 10 22 22 22 8 8 8 26 26 26 27 27 27 6 6 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 5 5 5 8 8 8 5 5 5 13 13 13 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 2 3 17 10 14 22 1 3 17 10 30 31 7 9 16 7 9 16 7 9 16 1 2 17 1 2 17 1 2 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 23 24 25 23 24 25 23 24 25 12 28 12 28 12 28 11 29 11 29 11 29 13 26 27 13 26 27 13 26 27 32 33 34 32 33 34 32 33 34 2 30 31 2 30 31 2 30 31 7 29 7 -60.8435 179.7854 57.1494 57.2356 -179.1006 -60.6878 60.4911 -179.611 -57.8527 -57.8667 -179.4516 63.5183 -173.867 -50.2871 69.1666 61.3713 -175.0488 -55.5951 -57.2131 66.3668 -174.1794 -59.8389 178.8171 60.1481 64.9105 -56.4336 -175.1025 -177.6636 60.9924 -57.6766 -45.8389 -168.2875 76.5764 -171.6467 65.9047 -49.2314 72.4481 -50.0005 -165.1366 -44.5792 -166.8696 78.1928 -170.1954 67.5142 -47.4234 71.6156 -50.6747 -165.6124 68.3289 -172.236 -52.9938 -168.5699 -49.1348 70.1074 -50.4065 69.0286 -171.7292 14.5039 -165.1531 136.422 -43.235 -107.1564 73.1866 13.9943 -165.6673 135.9773 -43.6843 -108.6464 71.6919 -54.3375 -175.6632 65.5907 -173.3248 65.3495 -53.3966 62.9495 -58.3763 -177.1224 58.8539 179.2102 -60.6444 179.3002 -60.3434 59.8019 -57.836 62.5203 -177.3343 55.4695 172.9904 -65.3493 176.7987 -65.6803 55.98 -64.155 53.366 175.0263 1.8733 -178.4731 -178.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85937 0.93898 0.91770 1.01119 1.32077 1.10923 0.23144 0.44800 0.29496 1.13232 0.85937 0.94040 0.90571 1.00241 1.11432 1.32556 0.19835 0.30222 0.45356 1.17431 0.81399 0.72252 0.61279 0.84928 0.87897 0.89851 0.02219 0.04147 0.11618 1.17431 0.81415 0.72113 0.55911 0.86257 0.86290 0.89351 0.02960 0.04219 0.09657 1.17453 0.81392 0.76193 0.55125 0.89768 0.80099 0.79637 0.03834 0.10897 0.11938 1.17422 0.81417 0.72227 0.65138 0.89503 0.90891 0.88762 0.09830 0.19652 0.14467 1.17426 0.81416 0.72563 0.64087 0.87925 0.89515 0.90460 0.12723 0.15422 0.16008 1.17444 0.81407 0.74730 0.51385 0.70588 0.91288 0.93010 0.00301 0.08820 0.07350 1.17422 0.81428 0.72520 0.70808 0.92322 0.90621 0.89501 0.24303 0.21325 0.18499 1.17425 0.81423 0.72796 0.59363 0.90835 0.88604 0.88976 0.19434 0.10609 0.10660 1.17441 0.81413 0.75182 0.49506 0.90083 0.88131 0.82245 0.01814 0.15245 0.20311 1.17440 0.81415 0.75058 0.48993 0.93478 0.85765 0.81644 0.11369 0.09149 0.17278 1.17437 0.81413 0.74559 0.60008 0.71352 0.96930 0.91993 0.05778 0.23564 0.11596 1.17421 0.81426 0.72804 0.68692 0.92770 0.93320 0.86915 0.21534 0.24185 0.14147 0.50918 0.25176 0.51100 0.24095 0.52227 0.25055 0.50967 0.26081 0.50335 0.24953 0.51356 0.28102 0.51057 0.28328 0.51730 0.28893 0.51800 0.26343 0.51488 0.26666 0.51524 0.26808 0.51161 0.28375 0.50824 0.27045 0.52085 0.27386 0.52129 0.27430 0.51591 0.25489 0.51782 0.29346 0.51128 0.25360 0.51351 0.28094 0.50996 0.25788 -2.4771 -1.0411 0.5113 2.7352 -75.9162 -86.4113 -86.5169 -1.1773 -0.0719 -2.4130 7.0319 -3.4632 -3.5688 -1.1773 -0.0719 -2.4130 -20.7275 18.1382 -1.5893 -0.9529 2.1506 1.6971 -2.5504 6.1835 -6.4655 -2.1554 -2764.0217 -727.3323 -682.2861 4.8032 -41.4432 20.2227 25.4961 -13.4967 21.9956 -596.6451 -589.1271 -233.7917 11.2673 -21.1259 18.4680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,11,7,6,10,13,4,8,3,5,2,1/CRV:3.3,4.3/rA:34OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s1;s4;s8;s6;s7s11;s2s10;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422449 0.000000 2.441519 2.430271 0.000000 2.967096 3.838310 1.558146 0.000000 1.464732 1.467603 1.532324 2.572100 0.000000 2.980273 2.875945 1.551436 2.559348 2.538460 0.000000 4.417475 4.962909 2.537456 1.552579 3.918270 3.014963 0.000000 1.488200 2.899125 3.784182 4.341685 2.438696 4.338340 5.845364 0.000000 3.472189 4.380673 2.598104 1.545375 3.018873 3.955533 2.540679 4.513815 0.000000 2.471486 2.479517 4.272332 5.252955 2.867582 4.591258 6.656595 1.545631 5.570314 0.000000 4.292450 4.326852 2.544435 2.898579 3.887047 1.514723 2.527022 5.727325 4.398325 6.092239 0.000000 4.826792 5.107880 2.880891 2.563893 4.376146 2.530542 1.517295 6.310280 3.904085 6.903209 1.358844 0.000000 2.867435 1.476231 3.754948 4.984169 2.413686 4.246449 6.267236 2.524984 5.254791 1.541683 5.738265 6.520317 0.000000 2.416414 4.283071 4.853162 5.132154 3.745656 5.167809 6.583736 1.527556 5.364021 2.579871 6.419769 6.990733 3.912908 0.000000 3.373026 2.629133 1.110646 2.174338 2.125551 2.174923 2.722755 4.557427 2.876788 4.847067 2.882243 3.079582 3.992185 5.778401 0.000000 2.674972 4.168729 2.160077 1.108355 2.858374 2.721705 2.171327 4.051281 2.165573 5.128569 3.082763 2.892612 5.186025 4.532349 3.068543 0.000000 2.100543 2.095450 2.214865 2.865137 1.117115 3.529196 4.251330 2.644721 2.702296 3.194265 4.745881 5.007619 2.614361 4.030346 2.481560 3.300026 0.000000 3.459233 2.565251 2.182005 3.505214 2.823722 1.106015 3.927680 4.603382 4.766477 4.479480 2.161741 3.325600 3.929136 5.554352 2.434350 3.774172 3.820876 0.000000 2.549072 3.087383 2.180820 2.930623 2.687581 1.109143 3.613229 3.847334 4.301839 4.187307 2.165661 3.173442 4.222989 4.410442 3.077171 2.662634 3.759043 1.766669 0.000000 5.009102 5.907710 3.488580 2.182898 4.737715 3.924655 1.109544 6.401287 2.834064 7.381388 3.318099 2.159110 7.138912 6.955396 3.782300 2.433153 4.995408 4.914072 4.329787 0.000000 5.049573 5.213942 2.929141 2.191055 4.274730 3.629470 1.112852 6.405051 2.679889 7.125617 3.175068 2.163187 6.522395 7.307022 2.682066 3.082510 4.415985 4.352022 4.416479 1.768941 0.000000 2.115321 3.280114 4.076576 4.471974 2.673946 4.957392 6.019336 1.116415 4.256446 2.178443 6.304163 6.714967 2.776888 2.183217 4.703990 4.324869 2.389388 5.260279 4.638656 6.534500 6.446332 0.000000 2.983372 4.194943 2.945348 2.208880 2.792138 4.319753 3.509346 3.746479 1.104675 4.927013 5.040140 4.754619 4.788215 4.555534 3.387251 2.467890 2.278360 5.073586 4.461204 3.775246 3.755788 3.334494 0.000000 4.347592 5.467831 3.546699 2.191374 4.080467 4.747912 2.702537 5.368085 1.106415 6.544608 4.930262 4.182682 6.329212 6.023679 3.825517 2.566986 3.775815 5.651112 5.043668 2.552936 2.832512 5.082383 1.781372 0.000000 4.069743 4.390848 2.819335 2.204012 3.241691 4.288010 2.886381 5.020012 1.108030 5.870638 4.725373 4.218657 5.274770 6.074947 2.660009 3.096674 2.727622 4.921264 4.845302 3.354411 2.590023 4.657561 1.794022 1.785796 0.000000 3.435266 3.437338 5.320321 6.241078 3.857908 5.698328 7.685702 2.189322 6.399766 1.107896 7.199942 7.994264 2.185776 2.885564 5.843770 6.102855 3.978772 5.555849 5.278872 8.380454 8.124491 2.503967 5.645798 7.346702 6.667494 0.000000 2.753079 2.762859 4.465677 5.517596 3.295036 4.399984 6.812065 2.173618 6.101378 1.105593 5.860752 6.827398 2.176584 2.775715 5.118530 5.286119 3.910598 4.199344 3.842446 7.544751 7.380043 3.089830 5.569157 7.055697 6.478037 1.794900 0.000000 5.097251 4.978481 3.535959 3.989609 4.764773 2.240167 3.521353 6.470350 5.496909 6.684596 1.099404 2.128517 6.359109 7.080976 3.809566 4.076638 5.697117 2.509509 2.685091 4.208236 4.114280 7.151020 6.119767 6.004919 5.808671 7.785052 6.296129 0.000000 5.898765 6.165180 3.971076 3.554157 5.473931 3.524124 2.245594 7.385574 4.776774 7.979761 2.130587 1.099243 7.593341 8.002024 4.070382 3.824021 6.084294 4.215892 4.115754 2.510279 2.675097 7.797075 5.693915 4.878376 5.052400 9.075057 7.858851 2.448102 0.000000 3.846958 2.065117 4.494619 5.859508 3.336808 4.761990 7.026955 3.500907 6.224490 2.208539 6.217777 7.119139 1.101631 4.760321 4.594455 6.102868 3.605805 4.202607 4.787803 7.963467 7.234374 3.816067 5.834347 7.315924 6.161277 2.592790 2.505750 6.699776 8.152912 0.000000 3.293281 2.122458 4.081617 5.147099 2.688952 4.901000 6.471610 2.817065 5.089758 2.191851 6.339597 6.945781 1.114089 4.270649 4.175350 5.459823 2.399183 4.687253 4.986877 7.308104 6.597363 2.605942 4.535229 6.147081 4.973340 2.506103 3.101615 7.069831 8.026252 1.803469 0.000000 2.653352 4.871505 4.940506 4.874008 4.023669 5.368875 6.294525 2.175618 4.977553 3.529866 6.462787 6.841873 4.696338 1.103580 5.912770 4.157594 4.205289 5.946296 4.624900 6.501645 7.056904 2.512988 4.143268 5.465141 5.810902 3.879933 3.790556 7.195326 7.808840 5.639616 4.929626 0.000000 3.395442 4.964014 5.830894 6.154630 4.594579 6.185715 7.636580 2.177701 6.250663 2.848284 7.484301 8.076394 4.286802 1.105255 6.690767 5.597605 4.740981 6.481462 5.445637 8.007839 8.316111 2.545166 5.352552 6.904059 6.899958 2.712721 3.121774 8.127337 9.097036 5.032592 4.536718 1.794330 0.000000 2.663659 4.425865 4.961891 5.331809 4.038709 4.935184 6.663355 2.171919 5.850617 2.837577 6.128441 6.837761 4.205901 1.104209 5.947750 4.637730 4.581604 5.277596 4.023579 7.049073 7.479408 3.100547 5.190719 6.509352 6.603431 3.268987 2.582207 6.646332 7.801150 4.914215 4.803434 1.788024 1.794868 0.000000 1.1794544 0.4143030 0.3809039 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= 178 178 178 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7323 LenP2D= 24438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.550485546659 -618.642515679196 -0.092030132537 -618.856609598636 -0.214093919440 -618.861131621871 -0.004522023235 -618.865418123909 -0.004286502038 -618.865558318560 -0.000140194652 -618.865577708135 -0.000019389575 -618.865581646873 -0.000003938738 -618.865141468623 0.000440178250 -618.865141949072 -0.000000480449 -618.865141915436 0.000000033636 -618.865142086269 -0.000000170833 -618.865142088776 -0.000000002507 -618.865142089188 -0.000000000412 -618.865142089261 -0.000000000073 -618.865142089283 -0.000000000022 -618.865142089 16 6.162214898850e+02 -3.402509359746e+03 1.187346184772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74582790e-01 -4.09611354e-01 2.01143193e-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 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013921685 -0.009650213 -0.012554319 0.015154234 0.015073203 0.007928699 0.000065624 -0.005592663 0.003126434 0.001861124 -0.001523989 -0.001415189 0.006918746 0.010953999 -0.000454010 -0.013021582 0.004049911 -0.001170861 -0.001483676 -0.006450964 0.001870854 -0.004783096 -0.000810352 -0.006242838 -0.002269612 -0.004647162 -0.002304025 -0.006721928 0.003780667 -0.002945070 -0.011447508 0.011920180 -0.005572689 0.017174959 -0.008637758 0.002899730 -0.005814996 0.010803720 0.003315897 -0.002043022 -0.005309477 -0.003692893 -0.002438342 -0.004446599 -0.003897154 0.002002813 0.003277842 0.004836236 0.000482600 -0.003158245 0.004092096 0.001571701 -0.001047693 -0.000745089 0.001740417 0.001179722 0.003802187 0.000591194 -0.000780957 0.000217306 -0.000198473 -0.001577502 0.002236228 -0.004761224 -0.000130826 0.001029493 -0.005304874 -0.003395961 0.000862471 0.004732461 -0.004784174 -0.001350081 0.001708137 0.004705443 0.006269218 -0.002715187 -0.002167100 0.002102932 0.001964694 -0.002517613 0.001032936 0.004899061 0.004131798 -0.005015708 0.006127409 0.004835212 -0.004172474 -0.006973820 -0.003540717 0.001335086 -0.005483995 -0.004243616 0.003230260 0.001279893 -0.004232991 0.000843278 -0.007541824 -0.001021712 -0.000109830 0.000806408 0.004956586 0.000610890 0.017174959 0.005582730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.874729757290 -618.874757200893 -0.000027443603 -618.874756934834 0.000000266060 -618.874757452257 -0.000000517424 -618.874757486290 -0.000000034033 -618.874757490978 -0.000000004688 -618.874757491489 -0.000000000511 -618.874757491568 -0.000000000079 -618.874757491563 0.000000000005 -618.874757492 9 6.156607688109e+02 -3.380441463606e+03 1.176663606169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761578 -18.760341 -9.983358 -9.954849 -9.946129 -9.901693 -9.893461 -9.891116 -9.888089 -9.884628 -9.882260 -9.881734 -9.876120 -9.875494 -0.963654 -0.901414 -0.754691 -0.726046 -0.678550 -0.667856 -0.656590 -0.608627 -0.587520 -0.568689 -0.534339 -0.515632 -0.501742 -0.458525 -0.437084 -0.432838 -0.426795 -0.410501 -0.399301 -0.393219 -0.375748 -0.373498 -0.357567 -0.345090 -0.342559 -0.335895 -0.334797 -0.322566 -0.319407 -0.315320 -0.306719 -0.303735 -0.283064 -0.272503 -0.261766 -0.255543 -0.249375 -0.215738 -0.208282 -0.193237 0.001679 0.061508 0.063766 0.082118 0.089347 0.095346 0.111699 0.118997 0.124128 0.125839 0.133253 0.138537 0.140720 0.147768 0.152849 0.156770 0.162419 0.164936 0.169188 0.175285 0.182075 0.187119 0.191538 0.192917 0.197669 0.202088 0.203012 0.212551 0.217771 0.222134 0.232710 0.249137 0.257150 0.269896 0.271303 0.277282 0.287349 0.292660 0.312719 0.316707 0.319082 0.320152 0.329587 0.337955 0.346530 0.349003 0.363449 0.370928 0.378400 0.381998 0.391713 0.407025 0.412713 0.421276 0.426502 0.433212 0.438637 0.457135 0.469399 0.480096 0.492251 0.504091 0.515881 0.529401 0.554611 0.559757 0.576419 0.610028 0.625056 0.675087 0.682127 0.728877 0.794555 0.826461 0.844636 0.860226 0.871562 0.882718 0.912769 0.920501 0.938660 0.956433 0.966692 0.970516 0.993365 1.004968 1.024893 1.039086 1.062683 1.071967 1.076738 1.092316 1.105739 1.106923 1.126483 1.134853 1.145193 1.159762 1.173338 1.208957 1.214286 1.225474 1.254202 1.270051 1.307846 1.359514 1.388271 1.416600 1.461506 1.549763 1.770704 1.854477 22.410785 22.474545 22.545150 22.559052 22.592941 22.631966 22.641463 22.651922 22.662142 22.694148 22.694873 22.744800 41.557105 41.584793 29.116812 29.116876 15.960065 15.960209 15.958764 15.956509 15.956825 15.959119 15.955932 15.957236 15.955612 15.958018 15.956683 15.956735 2.306620 2.667768 1.364398 1.492107 1.465617 1.514210 1.526439 1.544522 1.542005 1.548433 1.451370 1.329836 1.376016 1.217793 1.522426 1.159163 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2.991750 2.690831 2.956348 2.609444 2.797461 2.720252 2.788214 2.646865 2.873687 2.706885 2.671748 2.683010 2.733122 2.708476 2.652409 2.722676 2.840534 3.141862 2.954453 2.863401 2.925959 2.894606 3.048801 5.387284 5.176537 57.406064 57.408658 57.407947 57.403494 57.406163 57.393070 57.403512 57.388671 57.391712 57.386352 57.392591 57.377838 105.842331 105.846147 6.156607688109D+02 PT1266.200S Thu Jan 4 17:20:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263957 -0.234206 -0.130232 -0.056026 -0.063381 -0.493086 -0.475456 0.036758 -0.787479 -0.401258 -0.213725 -0.215890 -0.346297 -0.732149 0.239060 0.248049 0.227184 0.229521 0.247116 0.205420 0.206158 0.193771 0.218569 0.218463 0.216681 0.204639 0.221311 0.205296 0.204414 0.229198 0.188716 0.235122 0.205542 0.232154 0.00000 -9.90169 -9.89346 -9.89112 -9.88809 -9.88463 -9.88226 -9.88173 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176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76158 -18.76034 -9.98336 -9.95485 -9.94613 -9.90169 -9.89346 -9.89112 -9.88809 -9.88463 -9.88226 -9.88173 -9.87612 -9.87549 -0.96365 -0.90141 -0.75469 -0.72605 -0.67855 -0.66786 -0.65659 -0.60863 -0.58752 -0.56869 -0.53434 -0.51563 -0.50174 -0.45852 -0.43708 -0.43284 -0.42680 -0.41050 -0.39930 -0.39322 -0.37575 -0.37350 -0.35757 -0.34509 -0.34256 -0.33589 -0.33480 -0.32257 -0.31941 -0.31532 -0.30672 -0.30373 -0.28306 -0.27250 -0.26177 -0.25554 -0.24937 -0.21574 -0.20828 -0.19324 0.00168 0.06151 0.06377 0.08212 0.08935 0.09535 0.11170 0.11900 0.12413 0.12584 0.13325 0.13854 0.14072 0.14777 0.15285 0.15677 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85930 0.94439 0.93258 1.00358 1.28454 1.11647 0.24858 0.43100 0.31709 1.13241 0.85929 0.94590 0.92386 0.98779 1.09119 1.32628 0.21515 0.30321 0.46106 1.17431 0.81400 0.72156 0.61771 0.85016 0.87716 0.90002 0.00931 0.04607 0.12110 1.17433 0.81415 0.72217 0.56098 0.85548 0.85252 0.90371 0.02485 0.02581 0.11979 1.17458 0.81390 0.75794 0.57371 0.89391 0.77009 0.80845 0.03283 0.08745 0.13862 1.17424 0.81418 0.72266 0.65823 0.88425 0.90542 0.89276 0.09014 0.18845 0.15690 1.17429 0.81417 0.72487 0.65010 0.87431 0.88800 0.90535 0.11461 0.15268 0.17036 1.17448 0.81405 0.74518 0.52641 0.70159 0.90034 0.92733 0.01004 0.07628 0.07844 1.17425 0.81430 0.72316 0.72116 0.91954 0.89375 0.89249 0.24499 0.19762 0.19850 1.17427 0.81423 0.72792 0.59488 0.89808 0.88178 0.89340 0.17737 0.10266 0.12927 1.17446 0.81416 0.75179 0.51403 0.89106 0.88649 0.80091 0.01802 0.14020 0.21718 1.17445 0.81418 0.75086 0.50911 0.92635 0.86004 0.79572 0.11258 0.07138 0.19775 1.17442 0.81412 0.74386 0.61492 0.70932 0.95944 0.91169 0.06216 0.22305 0.11925 1.17423 0.81429 0.72635 0.69592 0.91809 0.92307 0.87794 0.20485 0.22822 0.15581 0.51315 0.25407 0.51469 0.23551 0.51845 0.26447 0.51033 0.25615 0.50724 0.25499 0.51240 0.28130 0.50977 0.28615 0.51575 0.30337 0.51292 0.26018 0.51082 0.27568 0.51056 0.28144 0.50974 0.29180 0.50957 0.26459 0.51613 0.28553 0.51606 0.28589 0.51675 0.25103 0.51319 0.30598 0.50873 0.25807 0.50880 0.28824 0.50818 0.26412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269954 -0.246140 -0.131389 -0.053787 -0.051493 -0.487225 -0.468743 0.045855 -0.779766 -0.393866 -0.208293 -0.212429 -0.332239 -0.718757 0.232782 0.249793 0.217078 0.233524 0.237779 0.206293 0.204084 0.180883 0.226902 0.213500 0.207995 0.198467 0.225840 0.198342 0.198055 0.232220 0.180828 0.233198 0.202963 0.227701 0.00000 -9.79710934e-01 -4.67635139e-01 2.97954062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4902 -1.1886 0.7573 2.8613 -75.0758 -86.9134 -86.5598 -0.7930 -0.7219 -2.1560 7.7738 -4.0637 -3.7101 -0.7930 -0.7219 -2.1560 -28.1037 10.2409 3.3380 -0.7201 0.2947 2.4685 -4.4517 3.8777 -6.8976 -3.7129 -2860.1972 -840.6973 -563.8982 -34.2392 -43.2358 -18.5183 1.5888 -5.7801 -1.6882 -625.4720 -594.8469 -236.4573 1.5689 -20.9301 -1.3860 0 -618.8747575 6.048E-9 3.775E-5 5.7796535,-3.02128,-2.7583735,-0.5895872,-0.5367188,-1.6028972 C01 [X(C12H20O2)] -0.9797109 -0.4676351 0.2979541 @ -0.000035923 -0.000110315 -0.000060890 0.000110286 -0.000102284 0.000008622 0.000078220 -0.000028786 0.000003939 -0.000010799 0.000017747 -0.000029196 -0.000073116 0.000123294 0.000053913 0.000034366 -0.000049700 -0.000045770 -0.000040445 0.000040613 0.000005788 0.000008081 0.000049916 0.000054764 -0.000056643 0.000098672 0.000004928 0.000089211 0.000011525 0.000062105 -0.000020450 -0.000026010 -0.000030697 0.000034071 0.000003794 -0.000005778 -0.000081382 -0.000031116 -0.000023369 -0.000045995 0.000024043 -0.000004644 0.000018889 -0.000022931 0.000011287 -0.000048031 0.000038771 0.000003873 -0.000003452 -0.000029500 -0.000008265 -0.000007462 -0.000009165 0.000015907 0.000015785 -0.000008654 -0.000009626 -0.000004744 -0.000016198 -0.000008901 0.000022716 0.000019895 0.000003328 -0.000012307 0.000008212 0.000012127 -0.000045653 -0.000017691 0.000027213 0.000027152 -0.000011947 -0.000029707 -0.000000234 0.000020531 0.000004182 0.000000111 0.000000822 0.000014418 -0.000008105 0.000021656 -0.000032050 0.000004340 0.000008981 -0.000010360 0.000013631 -0.000020875 -0.000006760 -0.000006534 0.000003260 -0.000017230 0.000031711 0.000003720 0.000012524 0.000020526 -0.000009032 0.000018616 0.000005460 -0.000014561 0.000024139 -0.000013283 0.000013313 -0.000018427 176.12719999999996 AuxInfo=1/0/N:9,14,12,11,7,6,10,13,4,8,3,5,2,1/CRV:3.3,4.3/rA:34OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s1;s4;s8;s6;s7s11;s2s10;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000230187 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,12,11,7,6,10,13,4,8,3,5,2,1/CRV:3.3,4.3/rA:34OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s1;s4;s8;s6;s7s11;s2s10;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15562.inp" -scrdir="/scratch/" chk=000230187-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 000230187 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000053 0.016936 0.003405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.2423653089 180 416 180 54 54 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,11,7,6,10,13,4,8,3,5,2,1/CRV:3.3,4.3/rA:34OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s1;s4;s8;s6;s7s11;s2s10;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422448 0.000000 2.441519 2.430272 0.000000 2.967096 3.838310 1.558146 0.000000 1.464732 1.467603 1.532324 2.572100 0.000000 2.980273 2.875945 1.551436 2.559348 2.538459 0.000000 4.417475 4.962909 2.537455 1.552579 3.918270 3.014962 0.000000 1.488200 2.899126 3.784182 4.341686 2.438697 4.338341 5.845364 0.000000 3.472189 4.380673 2.598104 1.545374 3.018873 3.955533 2.540679 4.513815 0.000000 2.471485 2.479517 4.272331 5.252955 2.867582 4.591257 6.656594 1.545631 5.570314 0.000000 4.292450 4.326852 2.544435 2.898579 3.887047 1.514723 2.527022 5.727326 4.398325 6.092239 0.000000 4.826793 5.107881 2.880892 2.563893 4.376146 2.530542 1.517295 6.310281 3.904085 6.903209 1.358844 0.000000 2.867435 1.476231 3.754949 4.984169 2.413686 4.246449 6.267236 2.524984 5.254791 1.541683 5.738265 6.520318 0.000000 2.416414 4.283070 4.853162 5.132155 3.745656 5.167809 6.583736 1.527555 5.364021 2.579871 6.419769 6.990734 3.912907 0.000000 3.373026 2.629134 1.110647 2.174339 2.125551 2.174923 2.722755 4.557428 2.876788 4.847067 2.882243 3.079583 3.992186 5.778401 0.000000 2.674972 4.168728 2.160076 1.108354 2.858374 2.721705 2.171326 4.051281 2.165573 5.128569 3.082762 2.892612 5.186025 4.532349 3.068543 0.000000 2.100542 2.095450 2.214865 2.865137 1.117115 3.529195 4.251330 2.644721 2.702296 3.194265 4.745881 5.007620 2.614361 4.030345 2.481560 3.300026 0.000000 3.459233 2.565251 2.182006 3.505215 2.823722 1.106015 3.927680 4.603382 4.766477 4.479480 2.161742 3.325600 3.929136 5.554352 2.434350 3.774171 3.820876 0.000000 2.549072 3.087383 2.180820 2.930623 2.687581 1.109143 3.613228 3.847334 4.301838 4.187306 2.165661 3.173443 4.222989 4.410442 3.077171 2.662633 3.759042 1.766669 0.000000 5.009102 5.907710 3.488580 2.182898 4.737715 3.924655 1.109544 6.401287 2.834063 7.381388 3.318099 2.159111 7.138912 6.955396 3.782300 2.433152 4.995408 4.914072 4.329787 0.000000 5.049574 5.213942 2.929141 2.191055 4.274730 3.629469 1.112852 6.405052 2.679889 7.125616 3.175068 2.163188 6.522395 7.307022 2.682066 3.082510 4.415985 4.352023 4.416478 1.768942 0.000000 2.115321 3.280113 4.076575 4.471974 2.673946 4.957391 6.019335 1.116414 4.256445 2.178442 6.304162 6.714967 2.776888 2.183216 4.703990 4.324869 2.389387 5.260278 4.638655 6.534499 6.446332 0.000000 2.983373 4.194943 2.945348 2.208879 2.792139 4.319753 3.509346 3.746480 1.104674 4.927013 5.040139 4.754619 4.788216 4.555535 3.387251 2.467890 2.278360 5.073586 4.461203 3.775245 3.755787 3.334494 0.000000 4.347592 5.467832 3.546699 2.191374 4.080467 4.747912 2.702537 5.368085 1.106416 6.544608 4.930262 4.182683 6.329212 6.023680 3.825517 2.566986 3.775815 5.651113 5.043668 2.552935 2.832512 5.082383 1.781371 0.000000 4.069744 4.390849 2.819336 2.204013 3.241692 4.288010 2.886381 5.020013 1.108030 5.870639 4.725373 4.218658 5.274771 6.074948 2.660010 3.096674 2.727623 4.921265 4.845302 3.354411 2.590023 4.657561 1.794022 1.785796 0.000000 3.435266 3.437337 5.320321 6.241078 3.857908 5.698328 7.685702 2.189323 6.399766 1.107896 7.199942 7.994264 2.185776 2.885564 5.843769 6.102855 3.978771 5.555849 5.278872 8.380453 8.124492 2.503967 5.645799 7.346703 6.667494 0.000000 2.753078 2.762858 4.465677 5.517596 3.295036 4.399984 6.812065 2.173618 6.101377 1.105593 5.860752 6.827398 2.176584 2.775715 5.118530 5.286118 3.910598 4.199343 3.842446 7.544750 7.380043 3.089829 5.569157 7.055697 6.478037 1.794900 0.000000 5.097251 4.978481 3.535960 3.989609 4.764772 2.240167 3.521353 6.470351 5.496909 6.684596 1.099404 2.128517 6.359109 7.080976 3.809566 4.076638 5.697117 2.509509 2.685091 4.208237 4.114279 7.151019 6.119767 6.004920 5.808671 7.785052 6.296129 0.000000 5.898765 6.165181 3.971076 3.554157 5.473931 3.524124 2.245595 7.385574 4.776774 7.979761 2.130587 1.099242 7.593341 8.002024 4.070382 3.824021 6.084294 4.215893 4.115754 2.510280 2.675097 7.797075 5.693915 4.878376 5.052400 9.075057 7.858851 2.448102 0.000000 3.846958 2.065117 4.494619 5.859508 3.336808 4.761990 7.026954 3.500907 6.224490 2.208540 6.217777 7.119140 1.101632 4.760320 4.594455 6.102868 3.605805 4.202607 4.787803 7.963467 7.234374 3.816067 5.834347 7.315925 6.161278 2.592789 2.505750 6.699775 8.152912 0.000000 3.293280 2.122458 4.081617 5.147099 2.688952 4.901000 6.471610 2.817066 5.089757 2.191851 6.339597 6.945782 1.114089 4.270648 4.175351 5.459823 2.399183 4.687253 4.986877 7.308104 6.597363 2.605942 4.535230 6.147081 4.973341 2.506103 3.101615 7.069831 8.026252 1.803469 0.000000 2.653352 4.871505 4.940506 4.874009 4.023670 5.368875 6.294525 2.175617 4.977553 3.529866 6.462787 6.841874 4.696339 1.103581 5.912771 4.157595 4.205289 5.946296 4.624900 6.501645 7.056905 2.512988 4.143269 5.465142 5.810903 3.879934 3.790556 7.195326 7.808840 5.639617 4.929627 0.000000 3.395441 4.964013 5.830894 6.154630 4.594579 6.185715 7.636579 2.177701 6.250662 2.848284 7.484301 8.076395 4.286802 1.105254 6.690768 5.597605 4.740980 6.481462 5.445637 8.007839 8.316111 2.545166 5.352552 6.904059 6.899958 2.712722 3.121774 8.127337 9.097036 5.032592 4.536718 1.794329 0.000000 2.663659 4.425865 4.961890 5.331809 4.038710 4.935183 6.663354 2.171918 5.850616 2.837577 6.128440 6.837761 4.205901 1.104209 5.947750 4.637729 4.581603 5.277595 4.023579 7.049072 7.479407 3.100547 5.190719 6.509352 6.603432 3.268987 2.582207 6.646332 7.801150 4.914215 4.803434 1.788023 1.794868 0.000000 C12H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,11,7,6,10,13,4,8,3,5,2,1/CRV:3.3,4.3/rA:34OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s1;s4;s8;s6;s7s11;s2s10;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1794546 0.4143029 0.3809039 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= 7750 NPrTT= 38580 LenC2= 7323 LenP2D= 24438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.577324635526 -618.663719367938 -0.086394732412 -618.864103925386 -0.200384557447 -618.869227710738 -0.005123785352 -618.874562447490 -0.005334736753 -618.874734638297 -0.000172190806 -618.874757611052 -0.000022972756 -618.874762087693 -0.000004476641 -618.874790210815 -0.000028123122 -618.874790454377 -0.000000243561 -618.874790630773 -0.000000176397 -618.874790775963 -0.000000145190 -618.874790778734 -0.000000002771 -618.874790779070 -0.000000000335 -618.874790779089 -0.000000000020 -618.874790779113 -0.000000000024 -618.874790779 16 6.156606290236e+02 -3.380441281425e+03 1.176663496313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.43D+02 5.73D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 2.86D+01 2.30D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 5.99D-02 3.22D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.19D-05 2.94D-04. 47 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 1.15D-09 2.72D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 7.58D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.581 5.854 125.094 -0.508 -5.402 110.541 228.259 19.516 209.506 -5.897 -11.289 185.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1968.100S Thu Jan 4 17:28:49 2018 -18.76159 -18.76034 -9.98336 -9.95485 -9.94613 -9.90169 -9.89346 -9.89112 -9.88809 -9.88463 -9.88226 -9.88174 -9.87612 -9.87549 -0.96366 -0.90142 -0.75469 -0.72605 -0.67855 -0.66786 -0.65659 -0.60863 -0.58752 -0.56869 -0.53434 -0.51563 -0.50174 -0.45853 -0.43709 -0.43284 -0.42680 -0.41050 -0.39930 -0.39322 -0.37575 -0.37350 -0.35757 -0.34509 -0.34256 -0.33590 -0.33480 -0.32257 -0.31941 -0.31532 -0.30672 -0.30374 -0.28307 -0.27250 -0.26177 -0.25554 -0.24937 -0.21575 -0.20828 -0.19324 0.00168 0.06150 0.06376 0.08212 0.08935 0.09534 0.11170 0.11900 0.12413 0.12584 0.13325 0.13854 0.14072 0.14777 0.15285 0.15677 0.16242 0.16493 0.16919 0.17528 0.18207 0.18712 0.19154 0.19291 0.19767 0.20208 0.20301 0.21255 0.21777 0.22213 0.23271 0.24913 0.25715 0.26989 0.27129 0.27728 0.28735 0.29266 0.31271 0.31670 0.31908 0.32015 0.32958 0.33794 0.34652 0.34900 0.36345 0.37092 0.37840 0.38200 0.39172 0.40702 0.41271 0.42127 0.42650 0.43320 0.43863 0.45713 0.46940 0.48009 0.49224 0.50409 0.51587 0.52937 0.55458 0.55975 0.57641 0.61002 0.62503 0.67509 0.68212 0.72886 0.79455 0.82646 0.84464 0.86022 0.87156 0.88271 0.91277 0.92050 0.93866 0.95643 0.96669 0.97052 0.99336 1.00497 1.02489 1.03908 1.06268 1.07197 1.07674 1.09231 1.10574 1.10692 1.12648 1.13485 1.14519 1.15976 1.17333 1.20896 1.21428 1.22547 1.25420 1.27005 1.30785 1.35951 1.38827 1.41660 1.46150 1.54977 1.77070 1.85445 22.41078 22.47454 22.54515 22.55905 22.59294 22.63197 22.64146 22.65192 22.66214 22.69415 22.69487 22.74480 41.55710 41.58478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269893 -0.246058 -0.131332 -0.053729 -0.051703 -0.487228 -0.468737 0.045829 -0.779804 -0.393826 -0.208317 -0.212433 -0.332275 -0.718772 0.232781 0.249790 0.217072 0.233528 0.237784 0.206291 0.204083 0.180884 0.226909 0.213502 0.208002 0.198455 0.225836 0.198350 0.198048 0.232234 0.180837 0.233209 0.202973 0.227709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.269893 -0.246058 0.101450 0.196061 0.165369 -0.015917 -0.058363 0.226714 -0.131391 0.030466 -0.009967 -0.014385 0.080796 -0.054880 0.00000 -9.77945420e-01 4.51904297e-01 -3.26772004e-01 1.55581320e+02 5.85429628e+00 1.25094425e+02 -5.07574005e-01 -5.40198075e+00 1.10541079e+02 -17.6561 -0.0008 0.0002 0.0005 8.2426 12.5430 46.2875 71.2517 93.4286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6728 71.0904 93.3997 125.9732 150.3740 167.5200 200.2800 218.8572 235.6425 258.5811 298.9391 310.2348 352.6585 382.0924 410.0447 417.4713 445.5333 461.7665 489.7664 501.1232 614.4346 639.4673 670.0763 761.0252 775.2690 806.0168 848.4631 855.7805 886.3807 893.2001 905.3864 927.4124 939.8445 951.2034 960.5866 973.6484 979.0465 1015.9833 1028.4385 1058.3544 1080.1470 1086.1937 1095.2543 1120.0101 1129.6368 1145.2763 1150.5566 1177.2911 1204.1515 1205.1694 1224.8742 1227.6292 1283.6664 1288.0972 1295.9187 1300.5596 1303.7262 1326.9806 1339.9534 1346.4370 1352.3341 1357.3987 1365.3850 1370.5892 1379.5932 1384.4623 1389.7970 1435.3332 1455.4644 1459.2046 1461.6229 1466.3715 1474.5997 1479.2817 1488.3514 1678.2991 2892.9649 2906.2964 2932.2828 2937.2021 2965.6762 2972.6897 2980.1070 2986.7143 2989.2827 2993.2034 3007.1822 3036.6959 3056.5199 3062.2684 3071.5249 3084.6358 3087.7338 3089.3197 3097.0687 3120.9088 3.2807 3.2877 3.3367 2.5903 2.5556 3.1393 1.2181 1.8097 2.7853 1.4920 2.3451 2.2774 2.4996 2.1168 2.8514 5.2937 3.3353 2.1934 4.0405 3.9972 2.9827 2.9142 1.3312 3.1149 2.7271 2.4791 2.7677 2.9612 1.8591 5.0802 2.1263 2.1764 1.7330 1.8001 1.4387 1.2533 1.6271 1.8499 3.6130 2.6452 2.4888 2.6148 2.0857 1.9302 1.3979 1.8493 1.7062 1.6323 1.2828 1.2937 1.2728 1.4239 1.2865 1.2940 1.2602 1.2763 1.2801 1.4904 1.2441 1.5219 1.4106 1.5558 1.3555 1.5603 1.5946 1.2166 1.3068 1.0941 1.0897 1.0473 1.0855 1.0942 1.0571 1.0501 1.0463 6.4562 1.0824 1.0828 1.0693 1.0641 1.0372 1.0791 1.0661 1.0880 1.0417 1.0544 1.0900 1.0967 1.0981 1.1009 1.0986 1.0956 1.0835 1.0993 1.1002 1.0994 0.0040 0.0098 0.0171 0.0242 0.0340 0.0519 0.0288 0.0511 0.0911 0.0588 0.1235 0.1291 0.1832 0.1821 0.2825 0.5436 0.3901 0.2756 0.5710 0.5914 0.6635 0.7021 0.3522 1.0629 0.9657 0.9489 1.1739 1.2777 0.8606 2.3880 1.0269 1.1029 0.9019 0.9596 0.7822 0.7000 0.9189 1.1251 2.2515 1.7457 1.7108 1.8176 1.4741 1.4265 1.0510 1.4291 1.3307 1.3330 1.0959 1.1071 1.1251 1.2643 1.2490 1.2650 1.2469 1.2719 1.2819 1.5463 1.3160 1.6256 1.5200 1.6890 1.4888 1.7269 1.7882 1.3739 1.4872 1.3280 1.3601 1.3139 1.3663 1.3862 1.3543 1.3538 1.3656 10.7144 5.3375 5.3887 5.4171 5.4090 5.3747 5.6184 5.5787 5.7181 5.4843 5.5659 5.8078 5.9588 6.0441 6.0828 6.1068 6.1421 6.0866 6.1814 6.2173 6.3091 0.0561 0.7523 1.9912 0.5436 0.1173 3.8140 0.4969 1.5952 1.3120 0.4255 3.9328 1.2526 0.4099 0.0568 2.0229 5.0628 1.2413 1.5051 2.1355 0.5772 6.6090 6.2160 50.2402 3.3868 2.9918 3.9014 11.6275 9.0471 9.8129 100.5825 9.7614 27.8632 2.0841 3.6973 17.4192 0.4647 18.7094 7.7547 18.6026 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