Gaussian 09 GINC-KIMIK2020 CBGUSER 000138235 EM64L-G09RevD.01 12-Jul-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 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:13.3,14.1/rA:38OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2924.inp" -scrdir="/scratch/" chk=000138235.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 000138235 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 16 16 16 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 4 16 5 16 16 6 7 17 8 9 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 14 29 30 15 31 32 15 33 34 35 36 37 38 1.4235 1.3658 1.4235 1.3624 1.2237 1.5282 1.5279 1.0985 1.5282 1.5279 1.0986 1.5251 1.0978 1.0967 1.5252 1.0936 1.0978 1.5252 1.0978 1.0937 1.5253 1.0968 1.0978 1.527 1.0958 1.0969 1.527 1.0971 1.096 1.527 1.0958 1.097 1.5271 1.097 1.0958 1.0958 1.097 1.0959 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 5 1 1 1 6 6 7 2 2 2 8 8 9 4 4 4 10 10 19 4 4 4 11 11 21 5 5 5 12 12 23 5 5 5 13 13 25 6 6 6 14 14 27 7 7 7 14 14 29 8 8 8 15 15 31 9 9 9 15 15 33 10 10 10 11 11 35 12 12 12 13 13 37 1 1 2 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 6 7 17 7 17 17 8 9 18 9 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 15 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 2 3 3 115.8755 115.5708 109.6142 109.6172 108.3896 111.6106 107.9364 109.603 109.6117 109.6097 108.419 111.6066 109.6082 107.9169 111.598 109.6066 109.7581 109.9102 110.1213 105.6756 111.5845 111.6588 109.7332 107.863 109.9436 105.8854 111.591 109.7231 111.7088 109.939 107.8185 105.8871 111.5894 109.7667 109.6107 110.1134 109.9107 105.6798 111.5865 109.6928 109.4293 109.6575 109.412 106.9493 111.5982 109.4454 109.705 109.4046 109.6164 106.9577 111.587 109.7078 109.4557 109.6195 109.4014 106.9565 111.586 109.4309 109.6879 109.4038 109.6658 106.9532 111.7377 109.6534 109.3582 109.6607 109.3564 106.9542 111.7446 109.6541 109.357 109.6548 109.3613 106.9482 108.3059 125.6943 125.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 16 16 16 4 4 16 16 16 5 5 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 16 16 5 5 5 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 7 17 2 3 8 9 18 1 3 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 15 33 34 15 33 34 15 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 178.5874 -58.5864 61.0066 150.0474 -30.0095 58.5886 -178.5968 -61.025 -150.0487 30.0084 176.0256 54.0319 -61.608 54.3887 -67.605 176.7551 -66.1106 171.8956 56.2558 -176.0169 63.1835 -53.9026 -54.3818 -175.1814 67.7326 65.1369 -55.6627 -172.7487 176.0216 53.9157 -63.1964 54.3987 -67.7073 175.1807 -65.0965 172.7975 55.6854 -176.0222 61.6213 -54.0308 -54.3981 -176.7546 67.5933 66.0926 -56.2639 -171.916 -54.2788 -176.0045 66.9576 67.5398 -54.1859 -171.2238 -176.4364 61.8378 -55.2 54.2843 -66.9614 175.9742 177.2756 56.0299 -61.0345 -67.7089 171.0455 53.981 -54.2835 -175.9717 66.9577 67.698 -53.9902 -171.0608 -177.3114 61.0005 -56.0701 54.2863 -66.9406 176.0188 176.4435 55.2166 -61.824 -67.532 171.2412 54.2005 54.2651 176.0685 -66.9518 176.0113 -62.1853 54.7944 -66.9814 54.822 171.8017 -54.2721 -176.0713 66.9459 66.9973 -54.8019 -171.7847 -176.0132 62.1876 -54.7952 54.2679 176.0689 -66.9589 176.0071 -62.1919 54.7803 -67.0049 54.7961 171.7683 -54.2677 -176.0683 66.9566 66.975 -54.8256 -171.8007 -176.0129 62.1865 -54.7886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8850 LenP2D= 28725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.67D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00597 0.00604 0.00612 0.00626 0.00700 0.00705 0.01381 0.01908 0.01980 0.02021 0.02022 0.02134 0.02179 0.03786 0.03808 0.04038 0.04040 0.04128 0.04134 0.04428 0.04499 0.04787 0.04788 0.04863 0.04875 0.04925 0.04927 0.05554 0.05580 0.05614 0.05624 0.06027 0.06031 0.06063 0.06080 0.07455 0.07608 0.07893 0.07910 0.07935 0.07949 0.08100 0.08100 0.08131 0.08138 0.08155 0.08174 0.08339 0.08366 0.08778 0.09079 0.09999 0.12002 0.12023 0.12047 0.12078 0.13889 0.14114 0.15934 0.16365 0.17279 0.17674 0.21412 0.21690 0.24997 0.25001 0.25176 0.27049 0.28005 0.28127 0.28134 0.28496 0.28515 0.29082 0.29653 0.29655 0.29673 0.29872 0.30012 0.30376 0.33845 0.33865 0.33905 0.33925 0.33930 0.33952 0.34005 0.34013 0.34015 0.34016 0.34021 0.34029 0.34045 0.34125 0.34135 0.34144 0.34147 0.34150 0.34155 0.34319 0.34393 0.35658 0.41922 0.42481 0.52040 0.53439 0.91339 RFO step: Lambda=-7.36656597D-07. 1 2 3 0.00249611 0.00000601 0.00000000 0.00000285 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.84824 2.61006 2.84821 2.61009 2.37341 2.89787 2.90678 2.09334 2.90678 2.89788 2.09334 2.92893 2.09307 2.08921 2.92976 2.08839 2.09396 2.92976 2.09396 2.08839 2.92893 2.08921 2.09307 2.92589 2.09088 2.09717 2.92483 2.09694 2.09084 2.92484 2.09084 2.09694 2.92589 2.09717 2.09088 2.09199 2.09689 2.09200 2.09690 2.01981 2.01986 1.84728 1.91845 1.87787 1.96185 1.94090 1.91461 1.91847 1.84729 1.87788 1.96181 1.91461 1.94089 1.92233 1.89763 1.91641 1.91769 1.93645 1.87231 1.92072 1.91740 1.89592 1.92928 1.91510 1.88477 1.92072 1.89590 1.91740 1.91512 1.92928 1.88476 1.92235 1.91640 1.89762 1.93646 1.91768 1.87231 1.94390 1.91123 1.91038 1.92802 1.90614 1.86231 1.94205 1.90891 1.91171 1.90802 1.92925 1.86210 1.94207 1.91172 1.90890 1.92924 1.90800 1.86211 1.94389 1.91039 1.91125 1.90612 1.92802 1.86231 1.93922 1.92258 1.90547 1.92322 1.90581 1.86593 1.93921 1.92321 1.90581 1.92259 1.90549 1.86592 1.87686 2.20311 2.20309 2.72271 -1.43785 0.64621 3.13572 -0.02234 1.43781 -2.72278 -0.64628 -3.13594 0.02212 3.08648 0.98433 -1.05921 0.99204 -1.11011 3.12953 -1.16237 3.01867 0.97512 -3.04663 1.10844 -0.94969 -0.99395 -3.12207 1.10299 1.17508 -0.95304 -3.01117 3.04663 0.94968 -1.10843 0.99394 -1.10301 3.12207 -1.17505 3.01119 0.95308 -3.08652 1.05915 -0.98438 -0.99206 -3.12957 1.11008 1.16232 -0.97519 -3.01872 -0.96690 -3.10461 1.14268 1.12312 -1.01459 -3.05047 -3.09254 1.05293 -0.98296 0.96961 -1.14014 3.10797 3.09066 0.98091 -1.05416 -1.11568 3.05774 1.02267 -0.96962 -3.10798 1.14013 1.11566 -1.02270 -3.05778 -3.09068 1.05414 -0.98093 0.96693 -1.14263 3.10465 3.09258 0.98301 -1.05289 -1.12309 3.05053 1.01463 0.96397 3.10026 -1.13898 3.09198 -1.05491 0.98904 -1.14811 0.98819 3.03213 -0.96575 -3.10168 1.13700 1.14453 -0.99140 -3.03591 -3.09396 1.05329 -0.99122 0.96574 3.10167 -1.13702 3.09397 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-0.00070 -0.00066 -0.00022 -0.00013 -0.00016 -0.00029 -0.00019 -0.00022 -0.00018 -0.00008 -0.00011 2.84744 2.60990 2.84742 2.60990 2.37342 2.89760 2.90700 2.09321 2.90701 2.89761 2.09321 2.92893 2.09291 2.08913 2.92954 2.08835 2.09386 2.92953 2.09386 2.08835 2.92892 2.08913 2.09291 2.92571 2.09082 2.09708 2.92478 2.09679 2.09080 2.92478 2.09080 2.09679 2.92570 2.09708 2.09081 2.09190 2.09679 2.09190 2.09680 2.01958 2.01958 1.84742 1.91816 1.87771 1.96193 1.94077 1.91495 1.91818 1.84740 1.87771 1.96192 1.91495 1.94077 1.92208 1.89780 1.91653 1.91760 1.93626 1.87259 1.92097 1.91722 1.89580 1.92938 1.91508 1.88473 1.92097 1.89579 1.91723 1.91509 1.92938 1.88472 1.92209 1.91652 1.89778 1.93627 1.91759 1.87258 1.94387 1.91127 1.91029 1.92793 1.90624 1.86239 1.94205 1.90900 1.91173 1.90796 1.92910 1.86220 1.94207 1.91173 1.90899 1.92910 1.90795 1.86220 1.94387 1.91029 1.91127 1.90624 1.92794 1.86239 1.93940 1.92237 1.90553 1.92316 1.90574 1.86603 1.93940 1.92316 1.90574 1.92238 1.90554 1.86602 1.87619 2.20343 2.20342 2.71838 -1.44217 0.64205 3.13555 -0.02343 1.44214 -2.71842 -0.64209 -3.13582 0.02316 3.08641 0.98443 -1.05961 0.99219 -1.10979 3.12936 -1.16262 3.01858 0.97454 -3.04641 1.10849 -0.94942 -0.99369 -3.12198 1.10330 1.17547 -0.95282 -3.01073 3.04639 0.94940 -1.10850 0.99368 -1.10331 3.12198 -1.17547 3.01072 0.95282 -3.08643 1.05957 -0.98445 -0.99219 -3.12938 1.10979 1.16261 -0.97457 -3.01859 -0.96734 -3.10494 1.14229 1.12267 -1.01493 -3.05088 -3.09283 1.05275 -0.98320 0.96886 -1.14089 3.10705 3.08992 0.98017 -1.05508 -1.11643 3.05701 1.02176 -0.96886 -3.10706 1.14088 1.11642 -1.02178 -3.05702 -3.08993 1.05506 -0.98018 0.96734 -1.14229 3.10494 3.09284 0.98321 -1.05274 -1.12266 3.05089 1.01494 0.96419 3.10040 -1.13882 3.09217 -1.05481 0.98917 -1.14780 0.98840 3.03237 -0.96530 -3.10105 1.13758 1.14506 -0.99069 -3.03524 -3.09344 1.05400 -0.99055 0.96530 3.10105 -1.13760 3.09345 -1.05399 0.99055 -1.14506 0.99069 3.03523 -0.96418 -3.10038 1.13884 1.14783 -0.98837 -3.03234 -3.09216 1.05483 -0.98914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000039 0.009543 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160079e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 4 16 5 16 16 6 7 17 8 9 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 14 29 30 15 31 32 15 33 34 35 36 37 38 1.5072 1.3812 1.5072 1.3812 1.256 1.5335 1.5382 1.1077 1.5382 1.5335 1.1077 1.5499 1.1076 1.1056 1.5504 1.1051 1.1081 1.5504 1.1081 1.1051 1.5499 1.1056 1.1076 1.5483 1.1064 1.1098 1.5478 1.1097 1.1064 1.5478 1.1064 1.1097 1.5483 1.1098 1.1064 1.107 1.1096 1.107 1.1096 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 5 1 1 1 6 6 7 2 2 2 8 8 9 4 4 4 10 10 19 4 4 4 11 11 21 5 5 5 12 12 23 5 5 5 13 13 25 6 6 6 14 14 27 7 7 7 14 14 29 8 8 8 15 15 31 9 9 9 15 15 33 10 10 10 11 11 35 12 12 12 13 13 37 1 1 2 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 6 7 17 7 17 17 8 9 18 9 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 15 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 2 3 3 115.7264 115.7296 105.8414 109.9189 107.594 112.4054 111.2056 109.6989 109.9204 105.8419 107.5945 112.4037 109.699 111.2048 110.1414 108.7263 109.8022 109.8757 110.9504 107.2756 110.0494 109.8588 108.6284 110.5396 109.727 107.9893 110.0494 108.627 109.8591 109.7284 110.5397 107.9889 110.1426 109.8014 108.7258 110.9511 109.8752 107.2755 111.3773 109.5056 109.457 110.4674 109.2139 106.7023 111.2711 109.3723 109.5331 109.3212 110.5379 106.6907 111.2724 109.5333 109.372 110.5376 109.3202 106.6908 111.3767 109.4575 109.5063 109.2129 110.4677 106.7025 111.1092 110.1557 109.1755 110.1924 109.1948 106.9099 111.1086 110.192 109.1951 110.1563 109.1763 106.9092 107.536 126.2287 126.2279 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 16 16 16 4 4 16 16 16 5 5 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 16 16 5 5 5 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 7 17 2 3 8 9 18 1 3 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 15 33 34 15 33 34 15 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 156.0 -82.383 37.0251 179.6636 -1.2798 82.3803 -156.0037 -37.0292 -179.6759 1.2675 176.8424 56.3981 -60.6883 56.8396 -63.6046 179.3089 -66.5988 172.9569 55.8704 -174.5589 63.5088 -54.4133 -56.9489 -178.8812 63.1967 67.3271 -54.6051 -172.5272 174.5591 54.4127 -63.5083 56.9486 -63.1978 178.8811 -67.3253 172.5283 54.6073 -176.8447 60.6848 -56.4008 -56.8408 -179.3113 63.6031 66.596 -55.8745 -172.9601 -55.3996 -177.8813 65.471 64.3502 -58.1316 -174.7793 -177.1897 60.3285 -56.3192 55.5548 -65.3254 178.0737 177.0819 56.2017 -60.3992 -63.924 175.1958 58.5949 -55.555 -178.0744 65.3245 63.9229 -58.5966 -175.1976 -177.0827 60.3979 -56.2031 55.4011 -65.4681 177.8832 177.1916 56.3223 -60.3263 -64.3484 174.7824 58.1337 55.2311 177.6321 -65.2587 177.1575 -60.4416 56.6676 -65.7817 56.6193 173.7285 -55.3333 -177.713 65.1451 65.5768 -56.8028 -173.9447 -177.271 60.3493 -56.7926 55.3328 177.7126 -65.1464 177.2714 -60.3488 56.7922 -65.5771 56.8027 173.9437 -55.2305 -177.631 65.2599 65.782 -56.6185 -173.7277 -177.1574 60.4421 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:13.3,14.1/rA:38OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.211402 0.000000 2.305033 2.305056 0.000000 1.423526 3.466428 2.778350 0.000000 3.464607 1.423536 2.774184 4.514500 0.000000 2.412921 4.575219 4.252433 1.528161 5.760080 0.000000 2.412787 3.791422 3.082405 1.527946 4.446981 2.527806 0.000000 3.787379 2.412888 3.076344 4.444481 1.528158 5.723618 3.860800 0.000000 4.575008 2.412680 4.248850 5.760618 1.527943 6.832801 5.725347 2.527740 0.000000 3.767531 5.895324 5.216364 2.525279 6.952693 1.525118 2.952541 6.678047 8.114006 0.000000 3.767399 5.310061 4.315966 2.525006 5.910697 2.952184 1.525249 5.171167 7.206188 2.527987 0.000000 5.305824 3.767473 4.308612 5.907468 2.525198 7.204051 5.169936 1.525152 2.952425 8.070983 6.322100 0.000000 5.894063 3.767395 5.211010 6.952144 2.525088 8.113500 6.678717 2.952363 1.525263 9.294400 8.072265 2.528097 0.000000 4.239878 6.091004 5.382493 2.949356 6.908039 2.524175 2.524424 6.303787 8.088361 1.527034 1.526992 7.547172 9.091115 0.000000 6.088269 4.239763 5.375926 6.905863 2.949269 8.087002 6.302767 2.524166 2.524302 9.090209 7.546905 1.526982 1.527052 8.640500 0.000000 1.365803 1.362359 1.223702 2.364076 2.357253 3.678719 2.855137 2.848064 3.672990 4.884338 4.298257 4.290635 4.877524 5.138427 5.131110 0.000000 2.054213 3.935973 2.613066 1.098506 4.919281 2.139144 2.160458 4.931093 6.275388 2.792341 2.808559 6.329344 7.424856 3.352600 7.431366 2.636957 0.000000 3.934134 2.054630 2.608693 4.919791 1.098555 6.275088 4.934722 2.160747 2.138735 7.426035 6.334030 2.808565 2.791668 7.434649 3.352133 2.630385 5.093601 0.000000 2.622269 4.538984 4.733222 2.160141 5.717547 1.097764 2.831249 5.655039 6.604886 2.161336 3.388512 7.122171 7.897671 2.831444 7.852207 3.931496 3.048943 6.396529 0.000000 2.682570 4.836385 4.545382 2.161287 6.142652 1.096712 3.474287 6.351087 7.159187 2.163227 3.943026 7.863740 8.529887 3.473860 8.680421 3.963842 2.442179 6.577625 1.748841 0.000000 2.721614 3.542977 2.502202 2.182700 3.904029 3.485929 1.093650 3.184898 5.291487 3.937383 2.132088 4.380505 6.086713 3.452779 5.651275 2.607128 2.491596 4.246884 3.839614 4.316904 0.000000 2.623171 3.688852 3.639887 2.161592 4.288379 2.834127 1.097798 3.595968 5.365163 3.391482 2.161901 4.885585 6.302840 2.833652 5.853327 3.117408 3.065975 4.988282 2.697596 3.829310 1.748850 0.000000 3.685651 2.623212 3.635552 4.286110 2.161667 5.363921 3.595172 1.097823 2.833748 6.302271 4.885796 2.161776 3.391051 5.853825 2.833212 3.112192 4.985096 3.066190 5.111215 6.074129 3.176729 3.036400 0.000000 3.537949 2.722553 2.496246 3.900788 2.183528 5.289346 3.184997 1.093677 3.486250 6.085948 4.382263 2.131444 3.937317 5.652712 3.452239 2.601201 4.242165 2.492805 5.396793 5.966207 2.317602 3.178031 1.748910 0.000000 4.837680 2.682563 4.543362 6.144630 2.161254 7.160025 6.354081 3.474413 1.096778 8.531238 7.867046 3.943347 2.163304 8.682574 3.473973 3.959458 6.579777 2.441914 6.967241 7.326001 5.969852 6.076191 3.829125 4.317597 0.000000 4.539655 2.622051 4.730518 5.718300 2.160009 6.605296 5.656138 2.831092 1.097775 7.898138 7.123363 3.388634 2.161477 7.852913 2.831518 3.927028 6.397135 3.048707 6.208601 6.967299 5.398054 5.111767 2.697051 3.839746 1.748950 0.000000 4.560474 6.695499 6.215983 3.470523 7.816675 2.157133 3.937985 7.579930 8.882640 1.095840 3.472003 8.985796 10.109156 2.158366 9.926856 5.780947 3.790985 8.349981 2.455285 2.506496 4.968735 4.197959 7.114294 7.061689 9.267933 8.572896 0.000000 4.125801 6.272628 5.224507 2.820121 7.315005 2.154561 3.378148 7.096440 8.578670 1.096899 2.823482 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2.820446 7.670236 5.607637 2.154992 3.378355 8.514178 6.715834 1.096985 2.823682 8.040126 2.155903 4.513134 6.512068 2.659915 7.725309 8.270442 4.689485 5.518809 3.061658 2.429657 4.191847 4.072793 9.488634 8.786729 6.942700 6.597421 1.762178 0.000000 6.270918 4.125665 5.218634 7.314365 2.819880 8.577898 7.097558 3.377931 2.154795 9.746067 8.472304 2.823495 1.097015 9.583614 2.156017 5.105161 7.639353 2.640478 8.485935 8.941989 6.395525 6.873719 4.074509 4.184305 2.460945 3.061414 10.618182 10.090200 8.788570 8.564071 3.820898 2.677604 0.000000 6.695048 4.560262 6.211104 7.816562 3.470258 8.882557 7.580485 3.937785 2.157163 10.109307 8.986738 3.472107 1.095794 9.927514 2.158452 5.774653 8.349383 3.790205 8.572749 9.267299 7.062258 7.114591 4.197483 4.968618 2.506357 2.455421 10.866301 10.618411 9.489582 9.037565 4.293136 3.821243 1.762172 0.000000 5.280406 7.136684 6.258879 3.935095 7.906745 3.468655 3.468931 7.228225 9.121402 2.158295 2.158352 8.396359 10.072592 1.095815 9.548855 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6.323233 2.197090 3.985673 7.493267 3.518623 2.949478 5.059428 2.478476 6.552866 6.701643 4.146982 5.119428 1.790395 0.000000 4.597054 2.662213 4.396715 5.961531 2.173137 6.686580 6.909011 3.504862 1.105563 8.144778 8.327922 3.989358 2.202260 8.885145 3.523702 3.796160 5.987367 2.504653 6.805865 6.303678 6.701564 7.034677 3.811110 4.332465 0.000000 4.697098 2.609940 4.747602 6.174962 2.160778 6.960376 6.812825 2.814883 1.107605 8.459277 8.338420 3.392121 2.190047 8.961277 2.840378 3.981432 6.455403 3.091957 6.844454 6.806126 6.552575 6.694972 2.619404 3.814996 1.782230 0.000000 4.605035 6.793855 6.198844 3.485872 8.178754 2.184425 3.987608 8.881052 9.056518 1.106449 3.516018 10.357941 10.509244 2.195355 11.090408 5.812522 3.848423 8.206266 2.509361 2.538769 5.031347 4.205554 8.932700 8.470516 8.776578 9.106947 0.000000 4.177697 6.275522 5.141147 2.812065 7.484659 2.186268 3.405720 8.181993 8.524995 1.109773 2.836766 9.564350 9.860387 2.181703 10.422446 5.086614 2.675991 7.302928 3.102114 2.514240 4.225941 4.073992 8.436966 7.659619 8.267970 8.774004 1.778095 0.000000 4.215555 6.058606 4.387787 2.811180 7.032025 3.403463 2.185468 7.250437 8.379337 2.836451 1.109653 8.560114 9.536302 2.182516 9.718852 4.722620 2.657605 6.850917 4.077292 4.227366 2.506000 3.100851 7.533223 6.443720 8.452363 8.648120 3.848217 2.669134 0.000000 4.667232 6.470733 5.172067 3.489706 7.500134 3.990165 2.185149 7.448187 8.838361 3.516719 1.106424 8.812045 10.015238 2.195743 9.998519 5.293021 3.831572 7.548445 4.216066 5.035711 2.533627 2.511108 7.503832 6.618606 9.065723 8.915021 4.363365 3.847903 1.777845 0.000000 6.470880 4.667244 5.172010 7.500165 3.489707 8.838470 7.448252 2.185149 3.990134 10.015257 8.812018 1.106425 3.516709 9.998561 2.195742 5.293070 7.548249 3.831561 8.915298 9.065810 6.618574 7.504107 2.511140 2.533621 5.035691 4.216001 10.953822 10.174900 8.931678 9.015346 0.000000 6.058679 4.215539 4.387822 7.032050 2.811167 8.379329 7.250601 2.185462 3.403424 9.536266 8.560223 1.109655 2.836429 9.718922 2.182508 4.722671 6.850765 2.657576 8.648222 8.452266 6.443899 7.533532 3.100860 2.506003 4.227348 4.077233 10.486479 9.526739 8.498383 8.931871 1.777849 0.000000 6.275485 4.177689 5.141312 7.484676 2.812074 8.524914 8.182056 3.405712 2.186272 9.860350 9.564438 2.836742 1.109773 10.422452 2.181688 5.086679 7.302955 2.675968 8.773874 8.267858 7.659729 8.437017 4.073984 4.225938 2.514276 3.102115 10.646904 9.841382 9.526869 10.175011 3.847875 2.669091 0.000000 6.793824 4.605047 6.198982 8.178767 3.485895 9.056500 8.880988 3.987620 2.184429 10.509251 10.357910 3.516012 1.106447 11.090356 2.195355 5.812586 8.206327 3.848410 9.106841 8.776629 8.470445 8.932591 4.205568 5.031361 2.538772 2.509374 11.197181 10.646979 10.486515 10.953747 4.363361 3.848195 1.778096 0.000000 5.377891 7.544143 6.401504 3.964257 8.782491 3.519101 3.518271 9.112054 9.952568 2.191809 2.191787 10.550131 11.284706 1.107036 11.567860 6.353351 4.228093 8.764549 3.851957 4.367332 4.362281 3.845408 9.190544 8.433701 9.912872 10.041020 2.541384 2.499358 2.502189 2.541890 10.941624 10.631320 11.396598 12.129562 0.000000 4.495909 6.635263 5.989445 3.380856 7.979891 2.838060 2.835220 8.254930 9.043521 2.181097 2.180859 9.765246 10.440511 1.109629 10.678413 5.639245 4.086676 8.175743 2.669864 3.851013 3.846610 2.659980 8.145779 7.688856 9.066333 8.959693 2.503507 3.093455 3.094241 2.505158 10.130569 10.020065 10.712053 11.222086 1.780845 0.000000 7.544207 5.377910 6.401566 8.782519 3.964279 9.952608 9.112082 3.518282 3.519095 11.284715 10.550130 2.191786 2.191816 11.567870 1.107037 6.353419 8.764477 4.228081 10.041111 9.912917 8.433691 9.190658 3.845443 4.362285 4.367341 3.851932 12.129590 11.396566 10.631266 10.941627 2.541880 2.502172 2.499345 2.541398 12.562800 11.723308 0.000000 6.635383 4.495970 5.989492 7.979946 3.380909 9.043667 8.254865 2.835260 2.838067 10.440596 9.765151 2.180867 2.181108 10.678403 1.109632 5.639337 8.175710 4.086698 8.959886 9.066567 7.688682 8.145788 2.660040 3.846642 3.851017 2.669842 11.222228 10.712107 10.019926 10.130409 2.505158 3.094241 3.093453 2.503519 11.723278 10.687443 1.780840 0.000000 1.7258713 0.1807090 0.1704741 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8525 LenP2D= 27415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.858788555225 -732.874995240620 -0.016206685395 -733.182703665740 -0.307708425120 -733.009973577533 0.172730088207 -733.277293050719 -0.267319473185 -733.301900910629 -0.024607859910 -733.302283625460 -0.000382714831 -733.302331705917 -0.000048080457 -733.302333979171 -0.000002273254 -733.302636120938 -0.000302141767 -733.302636314185 -0.000000193247 -733.302636531138 -0.000000216953 -733.302636637328 -0.000000106190 -733.302636641181 -0.000000003853 -733.302636641616 -0.000000000435 -733.302636641741 -0.000000000125 -733.302636641766 -0.000000000025 -733.302636642 17 7.307381167352e+02 -4.077559670882e+03 1.429962487735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.34991016e-03 8.92252483e-01 3.69202799e-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 35 36 37 38 8 8 8 6 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 1 1 0.017698130 -0.021659842 0.026585864 -0.016217037 -0.021564550 0.026827291 0.000308076 0.010867269 -0.040844620 -0.029359850 0.014841193 -0.013656002 0.030113619 0.015065624 -0.013416770 0.006343909 -0.008976714 0.005859202 0.001508697 0.007994939 -0.001228716 -0.001546331 0.007995751 -0.001218838 -0.006174398 -0.008935080 0.005899979 -0.002181156 0.000881089 -0.000776285 -0.002839437 0.002337924 0.000911378 0.002933103 0.002206266 0.000997286 0.002128762 0.000851232 -0.000837116 -0.004067868 0.003333359 -0.000070060 0.004120408 0.003374121 -0.000063353 -0.002642501 -0.012621652 0.019276699 -0.002279679 0.001095670 -0.008952903 0.002168843 0.001065740 -0.008893833 0.003561416 0.002807136 0.005882967 -0.000303192 -0.006655445 -0.001665595 0.005341939 -0.002140867 -0.005958625 0.000223497 -0.000917696 0.008512536 -0.000218572 -0.000900913 0.008497557 -0.005318975 -0.002224090 -0.005911533 0.000296470 -0.006619911 -0.001650580 -0.003545263 0.002810343 0.005875108 -0.004984955 -0.002895297 0.003801438 -0.003410265 -0.001659708 -0.007192341 -0.002151396 -0.000825839 -0.007474620 0.002204514 0.006702404 -0.000831686 -0.002245099 0.006788425 -0.000822021 0.002159137 -0.000851332 -0.007541267 0.003386458 -0.001667958 -0.007117208 0.005008407 -0.002876620 0.003817477 -0.006146913 0.004475631 -0.000750184 0.001921980 0.002018923 0.007439842 0.006132713 0.004456069 -0.000746182 -0.001927190 0.002024405 0.007435716 0.040844620 0.009242284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.327888676960 -733.328341818987 -0.000453142027 -733.328343505222 -0.000001686235 -733.328340543910 0.000002961312 -733.328345581517 -0.000005037607 -733.328685623361 -0.000340041844 -733.328686130222 -0.000000506861 -733.328686087246 0.000000042976 -733.328686141900 -0.000000054655 -733.328686144794 -0.000000002894 -733.328686145221 -0.000000000427 -733.328686145232 -0.000000000010 -733.328686145229 0.000000000003 -733.328686145 13 7.296200947367e+02 -3.980807731500e+03 1.382527107042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797276 -18.797270 -18.751551 -10.057010 -9.954149 -9.954143 -9.895165 -9.895163 -9.894310 -9.894308 -9.893347 -9.893345 -9.891883 -9.891882 -9.891662 -9.891659 -1.029420 -0.947210 -0.923739 -0.759226 -0.752006 -0.685028 -0.671822 -0.671501 -0.665024 -0.583106 -0.552687 -0.550827 -0.542616 -0.503648 -0.499307 -0.497820 -0.467651 -0.429391 -0.428571 -0.417025 -0.405579 -0.393835 -0.392506 -0.392214 -0.384450 -0.367483 -0.360720 -0.343868 -0.342959 -0.338818 -0.334648 -0.334566 -0.318689 -0.302241 -0.301477 -0.298713 -0.289239 -0.282159 -0.279034 -0.275941 -0.273147 -0.270590 -0.268956 -0.243903 -0.240474 -0.227428 -0.014947 0.034452 0.070089 0.088147 0.101523 0.102724 0.108456 0.110103 0.111303 0.113617 0.118635 0.121298 0.124217 0.133093 0.136472 0.139647 0.152853 0.164773 0.172639 0.174039 0.183222 0.185853 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-0.52089 -1.34885 -1.04378 0.45655 0.20444 -0.91247 -0.84094 0.13340 0.13216 0.02363 0.11953 0.42886 0.46186 0.23638 0.06860 -0.29386 0.01812 0.20531 -0.06785 -0.52660 -0.37705 0.00352 -0.04505 0.05678 0.05262 -0.04552 0.00102 0.00122 0.01696 0.03550 -0.07523 -0.06929 -0.00990 0.01789 0.03231 0.03310 0.04049 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85927 0.95110 0.90602 0.96872 1.26769 1.18130 0.16299 0.46115 0.36945 1.13240 0.85927 0.95110 0.90602 0.96871 1.26771 1.18129 0.16299 0.46118 0.36944 1.13253 0.85919 0.97265 0.85700 1.29106 1.06486 1.02698 0.44101 0.40496 0.23921 1.17451 0.81400 0.74742 0.56058 0.70169 0.91798 0.90546 -0.01699 0.06494 0.11278 1.17451 0.81400 0.74742 0.56057 0.70166 0.91797 0.90550 -0.01701 0.06497 0.11278 1.17427 0.81420 0.72370 0.63446 0.85876 0.91215 0.89820 0.06919 0.19640 0.16224 1.17428 0.81421 0.72453 0.62499 0.88532 0.86085 0.92283 0.11835 0.10764 0.19631 1.17428 0.81421 0.72452 0.62500 0.88533 0.86083 0.92284 0.11838 0.10759 0.19633 1.17427 0.81420 0.72370 0.63446 0.85874 0.91218 0.89819 0.06917 0.19643 0.16222 1.17430 0.81427 0.72277 0.62583 0.86708 0.87502 0.91094 0.11728 0.10101 0.18823 1.17430 0.81426 0.72242 0.63182 0.84747 0.91065 0.89504 0.06279 0.17425 0.16655 1.17430 0.81426 0.72242 0.63182 0.84746 0.91067 0.89503 0.06276 0.17430 0.16653 1.17430 0.81427 0.72277 0.62583 0.86708 0.87500 0.91095 0.11730 0.10097 0.18824 1.17430 0.81429 0.72304 0.62690 0.89414 0.85678 0.90200 0.14479 0.07425 0.17715 1.17430 0.81429 0.72304 0.62690 0.89415 0.85679 0.90198 0.14479 0.07428 0.17712 1.17451 0.81421 0.80730 0.14931 0.82056 0.78660 0.84454 0.04376 0.15098 0.11916 0.51307 0.25350 0.51307 0.25352 0.51111 0.27861 0.51329 0.27049 0.51291 0.25432 0.51087 0.28463 0.51087 0.28464 0.51290 0.25431 0.51329 0.27049 0.51111 0.27861 0.51478 0.27880 0.51311 0.29056 0.51280 0.28775 0.51446 0.27996 0.51446 0.27997 0.51280 0.28775 0.51311 0.29056 0.51478 0.27880 0.51478 0.28269 0.51291 0.29517 0.51478 0.28269 0.51291 0.29517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C 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 H H -0.260089 -0.260103 -0.289435 0.017628 0.017639 -0.443575 -0.429301 -0.429302 -0.443564 -0.396724 -0.399546 -0.399543 -0.396723 -0.387646 -0.387649 0.289065 0.233429 0.233415 0.210288 0.216222 0.232774 0.204502 0.204497 0.232783 0.216223 0.210282 0.206420 0.196326 0.199452 0.205573 0.205571 0.199448 0.196324 0.206422 0.202535 0.191923 0.202534 0.191924 0.00000 -8.29921260e-05 1.36960698e-01 2.05478507e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.3481 0.0522 0.3520 -78.7135 -95.2789 -102.4872 0.0033 0.0022 1.7752 13.4463 -3.1190 -10.3273 0.0033 0.0022 1.7752 0.0886 -70.2170 -24.4821 0.0350 -22.6219 -8.1053 0.0371 -23.8429 -9.5684 -0.0002 -7438.3852 -696.3327 -371.8525 -0.7641 -0.3968 -0.7951 81.6924 -0.4116 92.6274 -1377.9153 -1315.0989 -180.2686 22.4822 -0.1401 -0.2659 0 -733.3286861 4.544E-9 4.935E-5 9.9970166,-2.318914,-7.6781026,0.0024591,0.0016109,1.319798 C01 [X(C13H22O3)] -0.000083 0.1369607 0.0205479 @ -0.000085044 -0.000041420 -0.000069689 0.000076652 -0.000044889 -0.000066998 0.000000878 -0.000061097 -0.000027367 0.000189273 -0.000018438 0.000052100 -0.000183786 -0.000015165 0.000048706 0.000105590 -0.000025645 0.000062579 -0.000074817 0.000139744 -0.000026152 0.000070695 0.000138783 -0.000025999 -0.000111083 -0.000028120 0.000064120 -0.000053275 0.000016549 -0.000027337 0.000046208 -0.000008819 -0.000003263 -0.000043303 -0.000008380 -0.000003533 0.000052670 0.000019053 -0.000029673 0.000017368 -0.000026100 0.000033605 -0.000018811 -0.000023738 0.000035116 0.000012254 0.000086729 -0.000045798 0.000038454 -0.000025457 0.000065162 -0.000040429 -0.000025718 0.000062632 -0.000017072 0.000010071 -0.000070776 -0.000031011 0.000032818 -0.000029338 -0.000037988 -0.000044115 0.000027408 -0.000009365 -0.000029772 -0.000027083 0.000011137 -0.000027910 -0.000027100 0.000038587 -0.000044541 0.000027349 0.000032077 0.000032703 -0.000029354 0.000016453 0.000009765 -0.000071175 0.000016207 0.000021367 -0.000015798 0.000011901 0.000012330 0.000031306 -0.000007626 0.000017835 0.000056800 -0.000004336 -0.000015917 0.000021466 0.000003974 -0.000016008 0.000021056 0.000007228 0.000018897 0.000057510 -0.000012049 0.000010412 0.000031845 -0.000016439 0.000020621 -0.000014885 0.000038516 -0.000020186 -0.000000836 0.000008223 -0.000007209 -0.000042264 -0.000039067 -0.000020958 -0.000001184 -0.000008846 -0.000008079 -0.000043162 204.13729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:13.3,14.1/rA:38OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000138235 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:13.3,14.1/rA:38OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3543.inp" -scrdir="/scratch/" chk=000138235-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 000138235 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 16 16 16 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000476 0.000116 0.046980 0.021612 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.135966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.3318350274 204 472 204 62 62 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:13.3,14.1/rA:38OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228226 0.000000 2.352775 2.352782 0.000000 1.507223 3.628362 2.799140 0.000000 3.628371 1.507209 2.799204 4.888796 0.000000 2.425934 4.610606 4.215513 1.533484 6.006581 0.000000 2.493491 4.329923 3.309617 1.538201 5.464420 2.552605 0.000000 4.330048 2.493504 3.309565 5.464440 1.538203 6.731646 5.623866 0.000000 4.610577 2.425938 4.215633 6.006592 1.533493 6.898936 6.731554 2.552587 0.000000 3.817966 6.025912 5.210329 2.527979 7.353715 1.549925 2.986122 7.985842 8.348432 0.000000 3.861496 5.813811 4.507481 2.530778 6.917335 2.987256 1.550365 7.076695 8.210297 2.553222 0.000000 5.813910 3.861496 4.507475 6.917356 2.530777 8.210352 7.076754 1.550361 2.987222 9.445140 8.477514 0.000000 6.025902 3.817974 5.210460 7.353732 2.528001 8.348415 7.985823 2.986130 1.549921 9.754245 9.445141 2.553215 0.000000 4.318631 6.493636 5.513662 2.962434 7.770010 2.559105 2.557387 8.117607 8.908480 1.548314 1.547756 9.584830 10.263772 0.000000 6.493707 4.318656 5.513723 7.770041 2.962461 8.908540 8.117606 2.557406 2.559091 10.263797 9.584803 1.547759 1.548313 10.554173 0.000000 1.381186 1.381202 1.255954 2.446767 2.446811 3.668225 3.175497 3.175543 3.668282 4.934063 4.579058 4.579108 4.934130 5.349435 5.349506 0.000000 2.123249 3.868094 2.466250 1.107750 4.915618 2.192622 2.177587 5.579081 6.097146 2.842653 2.829594 6.912226 7.337855 3.404333 7.816987 2.554743 0.000000 3.868101 2.123242 2.466441 4.915662 1.107748 6.097085 5.579230 2.177590 2.192618 7.337830 6.912374 2.829579 2.842643 7.817043 3.404331 2.554831 4.691627 0.000000 2.609915 4.697095 4.747541 2.160776 6.174954 1.107603 2.814926 6.813030 6.960292 2.190056 3.392184 8.338588 8.459213 2.840415 8.961381 3.981386 3.091960 6.455342 0.000000 2.662245 4.597179 4.396539 2.173139 5.961543 1.105562 3.504879 6.909117 6.686669 2.202254 3.989377 8.327956 8.144797 3.523707 8.885235 3.796121 2.504646 5.987235 1.782230 0.000000 2.768623 4.111568 2.784912 2.177681 5.001585 3.503927 1.105127 4.954078 6.394257 3.985660 2.197092 6.323238 7.505735 3.518607 7.493210 2.949423 2.478452 5.059639 3.815028 4.332465 0.000000 2.676931 4.418633 3.945643 2.163976 5.639030 2.811361 1.108076 5.693997 6.794691 3.384787 2.188880 7.198156 8.096834 2.832889 8.158732 3.523608 3.081319 5.959676 2.619476 3.811161 1.790398 0.000000 4.418755 2.676927 3.945524 5.639014 2.163959 6.794827 5.693844 1.108076 2.811323 8.096862 7.197947 2.188894 3.384793 8.158659 2.832922 3.523612 5.959503 3.081309 6.695232 7.034900 5.119098 5.546522 0.000000 4.111753 2.768646 2.784802 5.001627 2.177689 6.394372 4.954177 1.105129 3.503923 7.505757 6.323233 2.197090 3.985674 7.493266 3.518624 2.949477 5.059428 2.478476 6.552866 6.701644 4.146982 5.119428 1.790396 0.000000 4.597054 2.662213 4.396716 5.961531 2.173136 6.686580 6.909011 3.504863 1.105563 8.144778 8.327923 3.989357 2.202260 8.885145 3.523702 3.796161 5.987368 2.504653 6.805866 6.303678 6.701564 7.034677 3.811110 4.332465 0.000000 4.697098 2.609940 4.747602 6.174961 2.160778 6.960375 6.812825 2.814883 1.107605 8.459276 8.338420 3.392120 2.190047 8.961277 2.840378 3.981432 6.455403 3.091956 6.844454 6.806126 6.552575 6.694971 2.619403 3.814996 1.782231 0.000000 4.605035 6.793855 6.198843 3.485872 8.178754 2.184425 3.987608 8.881052 9.056518 1.106449 3.516017 10.357940 10.509243 2.195354 11.090408 5.812521 3.848423 8.206266 2.509361 2.538768 5.031347 4.205554 8.932700 8.470515 8.776578 9.106946 0.000000 4.177697 6.275522 5.141147 2.812065 7.484660 2.186267 3.405720 8.181993 8.524995 1.109772 2.836766 9.564350 9.860386 2.181703 10.422447 5.086615 2.675991 7.302929 3.102113 2.514240 4.225941 4.073992 8.436966 7.659619 8.267970 8.774004 1.778094 0.000000 4.215555 6.058606 4.387787 2.811180 7.032025 3.403463 2.185468 7.250437 8.379338 2.836451 1.109653 8.560114 9.536301 2.182517 9.718852 4.722620 2.657605 6.850917 4.077292 4.227367 2.505999 3.100851 7.533223 6.443720 8.452363 8.648120 3.848217 2.669134 0.000000 4.667232 6.470733 5.172067 3.489706 7.500134 3.990166 2.185149 7.448187 8.838361 3.516718 1.106425 8.812045 10.015237 2.195744 9.998519 5.293021 3.831572 7.548445 4.216066 5.035712 2.533627 2.511109 7.503833 6.618606 9.065723 8.915020 4.363365 3.847903 1.777845 0.000000 6.470880 4.667243 5.172010 7.500164 3.489707 8.838470 7.448251 2.185148 3.990134 10.015256 8.812018 1.106424 3.516709 9.998561 2.195742 5.293069 7.548248 3.831560 8.915297 9.065810 6.618573 7.504106 2.511140 2.533621 5.035691 4.216001 10.953821 10.174900 8.931678 9.015345 0.000000 6.058679 4.215538 4.387822 7.032050 2.811166 8.379329 7.250601 2.185462 3.403424 9.536265 8.560224 1.109656 2.836429 9.718921 2.182508 4.722670 6.850765 2.657575 8.648222 8.452265 6.443899 7.533531 3.100861 2.506003 4.227348 4.077233 10.486478 9.526739 8.498382 8.931870 1.777849 0.000000 6.275485 4.177689 5.141312 7.484675 2.812074 8.524913 8.182055 3.405712 2.186272 9.860349 9.564438 2.836743 1.109773 10.422452 2.181688 5.086679 7.302955 2.675968 8.773874 8.267858 7.659730 8.437016 4.073985 4.225939 2.514276 3.102115 10.646903 9.841382 9.526869 10.175010 3.847875 2.669091 0.000000 6.793824 4.605047 6.198982 8.178766 3.485895 9.056500 8.880988 3.987620 2.184429 10.509251 10.357911 3.516012 1.106447 11.090356 2.195355 5.812586 8.206327 3.848410 9.106842 8.776630 8.470445 8.932591 4.205568 5.031362 2.538771 2.509375 11.197180 10.646979 10.486515 10.953747 4.363361 3.848195 1.778095 0.000000 5.377891 7.544143 6.401504 3.964257 8.782491 3.519101 3.518271 9.112054 9.952569 2.191809 2.191787 10.550130 11.284706 1.107036 11.567860 6.353351 4.228093 8.764549 3.851957 4.367333 4.362281 3.845408 9.190545 8.433700 9.912873 10.041019 2.541385 2.499358 2.502189 2.541890 10.941623 10.631319 11.396598 12.129562 0.000000 4.495908 6.635263 5.989445 3.380856 7.979891 2.838060 2.835220 8.254930 9.043521 2.181097 2.180859 9.765246 10.440511 1.109629 10.678413 5.639245 4.086676 8.175742 2.669863 3.851013 3.846610 2.659980 8.145779 7.688855 9.066333 8.959692 2.503507 3.093454 3.094242 2.505159 10.130568 10.020064 10.712053 11.222086 1.780845 0.000000 7.544207 5.377910 6.401567 8.782518 3.964279 9.952608 9.112082 3.518282 3.519095 11.284715 10.550130 2.191787 2.191817 11.567870 1.107037 6.353419 8.764477 4.228081 10.041111 9.912917 8.433691 9.190658 3.845443 4.362286 4.367341 3.851933 12.129590 11.396566 10.631266 10.941627 2.541880 2.502172 2.499345 2.541398 12.562800 11.723308 0.000000 6.635383 4.495971 5.989493 7.979945 3.380909 9.043667 8.254865 2.835260 2.838067 10.440595 9.765152 2.180867 2.181109 10.678403 1.109632 5.639337 8.175711 4.086698 8.959887 9.066568 7.688682 8.145788 2.660039 3.846643 3.851018 2.669842 11.222227 10.712108 10.019926 10.130409 2.505158 3.094241 3.093454 2.503520 11.723278 10.687442 1.780841 0.000000 C13H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:13.3,14.1/rA:38OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7258711 0.1807090 0.1704741 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= 9870 NPrTT= 49230 LenC2= 8525 LenP2D= 27415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 197 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.911084179024 -732.883571579273 0.027512599752 -733.177231322420 -0.293659743148 -733.025464167821 0.151767154599 -733.286138287533 -0.260674119712 -733.328532020182 -0.042393732649 -733.328808932512 -0.000276912330 -733.328891807014 -0.000082874502 -733.328894467961 -0.000002660947 -733.328812467101 0.000082000860 -733.328812793274 -0.000000326174 -733.328812788521 0.000000004753 -733.328812828431 -0.000000039909 -733.328812829193 -0.000000000762 -733.328812829284 -0.000000000091 -733.328812829345 -0.000000000061 -733.328812829 16 7.296196255797e+02 -3.980807069311e+03 1.382526795874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943076. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.48D+02 4.32D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 4.78D+01 3.36D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.69D-01 6.39D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 3.80D-05 7.69D-04. 54 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 2.07D-09 6.94D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 1.32D-13 4.22D-08. 1 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.04D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.629 0.000 132.237 0.000 2.108 116.900 246.443 0.000 213.426 0.001 20.189 221.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.900S 2017-07-12T17:24:34.000+02:00 -18.79728 -18.79727 -18.75156 -10.05703 -9.95415 -9.95415 -9.89517 -9.89517 -9.89431 -9.89431 -9.89335 -9.89335 -9.89189 -9.89189 -9.89166 -9.89166 -1.02943 -0.94721 -0.92375 -0.75924 -0.75202 -0.68503 -0.67182 -0.67150 -0.66503 -0.58311 -0.55269 -0.55083 -0.54262 -0.50365 -0.49931 -0.49782 -0.46766 -0.42940 -0.42859 -0.41704 -0.40559 -0.39384 -0.39251 -0.39222 -0.38445 -0.36748 -0.36072 -0.34387 -0.34296 -0.33882 -0.33465 -0.33456 -0.31869 -0.30224 -0.30148 -0.29871 -0.28924 -0.28216 -0.27903 -0.27594 -0.27315 -0.27059 -0.26896 -0.24391 -0.24048 -0.22744 -0.01497 0.03444 0.07007 0.08812 0.10153 0.10272 0.10845 0.11010 0.11130 0.11362 0.11863 0.12130 0.12421 0.13309 0.13648 0.13964 0.15286 0.16477 0.17263 0.17405 0.18322 0.18585 0.18636 0.18762 0.19077 0.19117 0.20038 0.20126 0.20678 0.21096 0.21141 0.21573 0.22057 0.22062 0.22395 0.23097 0.23790 0.23925 0.25275 0.26570 0.28170 0.29205 0.29797 0.30061 0.30291 0.30925 0.31079 0.31555 0.32735 0.32900 0.34991 0.35624 0.36154 0.36610 0.37183 0.37249 0.38169 0.40554 0.40622 0.41717 0.42145 0.44079 0.44664 0.45629 0.46533 0.47163 0.47397 0.47654 0.49621 0.50500 0.51341 0.51690 0.52678 0.55110 0.61799 0.62154 0.67677 0.68870 0.69889 0.70339 0.70737 0.72116 0.80182 0.83096 0.84268 0.84914 0.86272 0.88727 0.89011 0.90976 0.93954 0.94901 0.95854 0.96202 0.96650 0.97221 0.98943 1.01738 1.03090 1.03531 1.06049 1.06682 1.10871 1.11011 1.11105 1.11174 1.13587 1.13978 1.16356 1.16630 1.17848 1.18526 1.19987 1.20203 1.22370 1.22530 1.29244 1.30979 1.38530 1.38704 1.41677 1.44454 1.47268 1.65186 1.76082 1.80568 22.37568 22.45116 22.47952 22.57216 22.57473 22.60020 22.60188 22.65258 22.65618 22.66527 22.66634 22.68232 22.68498 41.52223 41.53405 41.56681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C 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 H H -0.260045 -0.260058 -0.289310 0.017599 0.017611 -0.443387 -0.429484 -0.429484 -0.443379 -0.396823 -0.399271 -0.399270 -0.396820 -0.387779 -0.387781 0.288750 0.233428 0.233413 0.210248 0.216185 0.232826 0.204545 0.204539 0.232835 0.216186 0.210243 0.206438 0.196364 0.199399 0.205527 0.205526 0.199396 0.196361 0.206439 0.202555 0.191961 0.202553 0.191961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.260045 -0.260058 -0.289310 0.251027 0.251024 -0.016954 0.007886 0.007890 -0.016949 0.005980 0.005656 0.005652 0.005981 0.006736 0.006734 0.288750 0.00000 4.71886817e-05 1.14604208e-01 -7.77363779e-02 1.94629192e+02 -9.90473604e-05 1.32237274e+02 3.66033408e-04 2.10813481e+00 1.16899747e+02 -2.8182 0.0004 0.0007 0.0009 17.4616 20.3938 35.9720 40.7697 54.9245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8100 39.9579 54.7903 76.0070 87.2566 110.0190 170.0013 194.1637 215.4216 218.8924 235.8427 321.4543 325.2045 326.7266 331.3695 406.2935 430.7730 434.5028 447.8896 453.8113 479.5108 522.3569 622.0409 666.4115 697.6725 783.3881 788.1021 789.7458 799.6103 837.5758 840.1966 874.3750 877.2252 886.4268 896.0870 900.8132 910.6205 924.0563 924.4482 990.6078 994.2272 1028.4194 1045.6806 1049.2694 1054.0501 1055.2176 1081.6112 1082.9493 1111.3313 1111.7277 1152.2613 1153.6030 1174.9190 1200.0455 1201.2300 1241.9241 1242.8355 1253.7104 1253.7863 1260.4717 1261.5443 1304.5124 1306.6876 1308.7519 1309.0093 1331.8325 1331.8662 1336.9932 1339.7057 1340.2643 1341.0019 1351.4981 1352.3176 1363.5384 1366.8786 1463.1970 1463.6423 1464.5520 1464.6096 1465.6456 1465.8108 1473.7386 1473.8525 1481.8031 1482.1565 1606.0495 2969.8142 2969.9262 2970.9336 2970.9649 2972.4294 2972.5386 2987.6437 2987.9574 2990.8108 2991.0011 3010.5900 3011.1262 3033.2587 3033.4565 3035.8826 3035.9876 3044.1914 3044.2968 3056.8969 3057.0887 3065.0710 3065.3793 2.7375 4.3006 4.2099 7.9308 3.7723 4.2033 3.1709 4.6049 1.8885 1.8160 3.4315 2.5643 2.5901 2.9161 2.7736 4.6156 3.0208 3.1010 2.4671 2.3103 1.7323 1.7640 3.2574 9.4252 12.2787 2.1682 1.4779 1.5043 2.3322 2.3745 2.5235 1.7168 3.2902 1.8816 1.7237 1.6035 2.6416 1.7733 1.7748 2.9285 2.6927 4.1550 1.7726 1.7981 1.1051 1.2284 1.3015 1.2760 2.6716 2.6879 2.2773 2.2956 4.5197 1.5149 1.5939 1.3169 1.3156 1.2785 1.2781 1.3100 1.3162 1.1940 1.2469 1.2956 1.3133 1.3597 1.3582 1.4968 1.4704 1.4534 1.4917 1.5627 1.5682 1.4456 1.5184 1.0860 1.0863 1.0899 1.0895 1.0914 1.0923 1.0835 1.0838 1.0981 1.0989 10.9600 1.0662 1.0660 1.0613 1.0614 1.0626 1.0628 1.0619 1.0620 1.0637 1.0638 1.0829 1.0831 1.0959 1.0958 1.0979 1.0979 1.1009 1.1008 1.1024 1.1024 1.1028 1.1028 0.0021 0.0040 0.0074 0.0270 0.0169 0.0300 0.0540 0.1023 0.0516 0.0513 0.1125 0.1561 0.1614 0.1834 0.1794 0.4489 0.3303 0.3449 0.2916 0.2803 0.2347 0.2836 0.7426 2.4662 3.5213 0.7840 0.5408 0.5528 0.8786 0.9814 1.0496 0.7733 1.4918 0.8711 0.8155 0.7666 1.2906 0.8921 0.8936 1.6932 1.5682 2.5892 1.1420 1.1664 0.7234 0.8059 0.8971 0.8817 1.9440 1.9573 1.7814 1.7999 3.6760 1.2854 1.3551 1.1967 1.1973 1.1840 1.1837 1.2262 1.2342 1.1971 1.2543 1.3074 1.3259 1.4210 1.4195 1.5764 1.5549 1.5383 1.5805 1.6817 1.6897 1.5836 1.6715 1.3699 1.3710 1.3774 1.3770 1.3813 1.3827 1.3865 1.3871 1.4206 1.4223 16.6563 5.5403 5.5398 5.5192 5.5200 5.5315 5.5327 5.5848 5.5861 5.6057 5.6069 5.7829 5.7860 5.9408 5.9412 5.9620 5.9622 6.0112 6.0110 6.0697 6.0703 6.1040 6.1056 0.0092 1.0953 0.8312 1.0294 0.0108 0.4021 2.2077 0.4482 1.4602 0.1033 9.4145 3.9487 2.6559 1.6613 11.5576 2.5555 1.7096 0.0149 0.3346 5.8478 1.0208 1.3883 0.4691 5.4657 16.8302 5.9871 1.7671 0.7444 0.9795 4.1539 37.9204 12.7545 6.3047 7.5527 3.4864 26.4870 140.3530 7.1941 0.4167 2.6062 186.6882 2.5734 0.0249 2.1933 0.5995 0.3399 13.8218 3.7081 5.2485 0.8580 0.1423 1.6870 1071.4409 0.7485 96.5586 0.0085 0.6608 5.2832 1.3165 1.7232 2.4634 2.8965 27.3791 2.9145 1.9344 0.0119 0.7396 3.3002 0.1021 0.4203 1.0486 4.1777 1.7789 1.7579 1.8053 0.1128 2.2232 8.0522 6.0688 0.7940 28.5650 7.8636 30.8848 0.7127 5.5848 198.9626 62.3931 3.2295 1.5206 69.6219 1.1464 65.3900 4.3215 14.3306 7.1312 26.6573 24.5553 17.8290 114.6442 7.8738 7.3779 118.3737 0.5322 87.4411 1.0243 36.8770 7.0724 133.0790 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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