Gaussian 09 GINC-KIMIK2103 CBGUSER 000122545 EM64L-G09RevD.01 26-Aug-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31315.inp" -scrdir="/scratch/" chk=000122545.chk nprocshared=8 mem=21GB #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 000122545 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 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 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 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 1.0078250 1.0078250 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 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 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 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 5 6 9 10 5 8 11 16 17 18 7 19 20 8 12 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 15 35 36 37 38 39 1.3662 1.4314 1.2233 1.5482 1.5446 1.5398 1.5452 1.5383 1.5333 1.5293 1.1001 1.0963 1.1005 1.5358 1.0991 1.098 1.5335 1.5298 1.0959 1.0971 1.0986 1.0898 1.0951 1.0967 1.096 1.096 1.0959 1.5068 1.0976 1.091 1.0951 1.0953 1.0951 1.5139 1.0948 1.0958 1.0936 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 9 5 5 5 8 8 11 3 3 3 4 4 17 3 3 3 7 7 19 6 6 6 8 8 12 4 4 4 7 7 22 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 13 13 30 7 7 7 32 32 33 1 1 2 1 1 1 15 15 35 14 14 14 37 37 38 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 9 10 9 10 10 8 11 16 11 16 16 4 17 18 17 18 18 7 19 20 19 20 20 8 12 21 12 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 2 11 11 15 35 36 35 36 36 37 38 39 38 39 39 115.4951 110.5543 111.8108 108.2233 110.6727 108.5689 106.8572 111.7177 113.6109 106.3039 112.0208 106.6077 105.9822 116.7689 110.0969 107.3428 111.3002 105.8022 104.6471 113.611 109.1074 109.7595 108.5193 109.5203 106.037 110.5266 110.3245 109.3552 110.2982 109.1061 107.1558 113.2381 109.9739 108.3066 110.0295 108.9071 106.116 113.2648 111.1291 110.6739 108.1143 106.1453 107.2089 111.2421 111.0944 111.378 107.8244 107.4584 107.6614 111.7373 110.0392 112.6747 106.3594 110.5785 105.0489 110.7362 111.4191 110.7405 108.0055 107.7928 108.0093 125.9159 108.4942 125.5899 109.0087 107.1912 111.8979 109.8055 111.6492 107.1663 110.7758 111.0481 110.6881 108.5898 108.7263 106.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 8 8 8 11 11 11 16 16 16 5 5 5 11 11 11 16 16 16 5 5 5 8 8 8 16 16 16 3 3 3 19 19 19 20 20 20 6 6 6 12 12 12 21 21 21 6 6 6 8 8 8 21 21 21 4 4 30 30 31 31 1 1 1 35 35 35 36 36 36 1 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 11 15 35 36 4 17 18 4 17 18 4 17 18 7 19 20 7 19 20 7 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 17 18 3 17 18 3 17 18 7 22 23 7 22 23 7 22 23 13 30 31 13 30 31 13 30 31 8 12 21 8 12 21 8 12 21 4 22 23 4 22 23 4 22 23 32 33 34 32 33 34 32 33 34 1 2 1 2 1 2 37 38 39 37 38 39 37 38 39 -0.0069 179.9709 89.9967 -151.206 -33.991 -45.5304 -173.6867 72.9634 78.2603 -49.8961 -163.2459 -164.3142 67.5295 -45.8203 50.2837 -70.9335 173.2747 -74.16 164.6228 48.831 168.8573 47.6401 -68.1517 -70.6524 51.2838 170.2856 53.0716 175.0078 -65.9903 171.1043 -66.9595 52.0423 179.4347 -60.436 59.5781 59.3993 179.5286 -60.4572 -60.0023 60.127 -179.8589 45.849 173.4205 -73.4751 -82.0715 45.5 158.6044 161.7647 -70.6638 42.4406 -50.24 -173.7898 70.6574 78.5263 -45.0236 -160.5763 -165.9703 70.4799 -45.0728 -56.4432 -174.36 68.7734 175.7929 57.876 -58.9905 59.9093 -58.0075 -174.874 -56.231 -178.4868 63.8993 65.3146 -56.9412 -174.555 -179.3532 58.391 -59.2229 55.8139 179.3332 -64.7435 178.0851 -58.3956 57.5278 -64.4658 59.0535 174.9769 -59.0712 61.1643 -178.5926 178.5387 -61.2259 59.0173 59.8909 -179.8737 -59.6305 119.8029 -60.2191 -120.0979 59.88 -6.5664 173.4115 177.047 -62.2003 56.3625 59.8968 -179.3506 -60.7877 -58.8183 61.9344 -179.5028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9016 LenP2D= 29782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.59D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00206 0.00233 0.00370 0.00424 0.00450 0.00539 0.00566 0.00710 0.01188 0.02011 0.02050 0.02166 0.03518 0.03865 0.04016 0.04188 0.04265 0.04494 0.04550 0.04648 0.04768 0.04803 0.04862 0.04962 0.05091 0.05249 0.05295 0.05388 0.05413 0.05441 0.05461 0.05492 0.05541 0.05585 0.05655 0.05756 0.05834 0.06612 0.07615 0.08464 0.08555 0.08927 0.09109 0.09227 0.09834 0.11754 0.12886 0.13723 0.13790 0.14042 0.15003 0.15786 0.15973 0.15997 0.16000 0.16000 0.16000 0.16003 0.16011 0.16030 0.16044 0.16121 0.16235 0.16384 0.17264 0.21061 0.21898 0.22519 0.24105 0.24809 0.25569 0.26409 0.27078 0.27398 0.28185 0.28526 0.28636 0.28787 0.29340 0.29677 0.30052 0.31242 0.31697 0.33643 0.33730 0.33803 0.33841 0.33900 0.33940 0.34031 0.34059 0.34117 0.34130 0.34138 0.34148 0.34171 0.34185 0.34195 0.34228 0.34232 0.34243 0.34250 0.34288 0.34407 0.34797 0.35331 0.38166 0.40164 0.51509 0.88934 RFO step: Lambda=-6.80833310D-08. 1 2 3 0.00181247 0.00000136 0.00000000 0.00000103 0.00000018 0.00000018 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 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 2.64743 2.82875 2.36985 2.95306 2.94654 2.93789 2.93515 2.94163 2.93250 2.94193 2.09535 2.09516 2.09808 2.92776 2.10147 2.09720 2.92847 2.91839 2.09855 2.09661 2.09922 2.08378 2.09072 2.09188 2.09176 2.09212 2.09138 2.86926 2.09702 2.07848 2.09052 2.09308 2.09102 2.89444 2.08208 2.08706 2.08994 2.08414 2.08638 2.03310 1.90633 1.96626 1.88351 1.92846 1.90030 1.87727 1.92321 2.00991 1.85763 1.93980 1.88842 1.83735 2.04716 1.91097 1.86900 1.91969 1.85746 1.84792 1.99505 1.89620 1.90680 1.88390 1.91726 1.85960 1.91430 1.93887 1.89685 1.93813 1.89659 1.87783 1.98066 1.91995 1.89681 1.91921 1.88410 1.85863 1.97198 1.93714 1.91945 1.87530 1.87339 1.88320 1.93569 1.93827 1.93990 1.88168 1.88320 1.88273 1.96194 1.88320 1.97620 1.86661 1.90229 1.86790 1.94257 1.93315 1.94317 1.87968 1.88347 1.87911 2.14572 1.93914 2.19827 1.93108 1.80858 1.89529 1.95688 1.94136 1.92557 1.91627 1.93136 1.93502 1.88798 1.88862 1.90345 0.00789 3.13809 1.49586 -2.68673 -0.63946 -0.82564 -3.02836 1.25893 1.32435 -0.87837 -2.87426 -2.88901 1.19145 -0.80444 0.89238 -1.21254 3.04845 -1.27992 2.89834 0.87615 2.94522 0.84029 -1.18190 -1.22756 0.88025 2.96282 0.91004 3.01785 -1.18276 2.98215 -1.19323 0.88935 3.10915 -1.08201 1.01414 1.04192 3.13394 -1.05310 -1.04820 1.04382 3.13997 0.83842 3.03684 -1.25226 -1.37254 0.82588 2.81995 2.88206 -1.20270 0.79138 -0.90292 -3.06126 1.19333 1.34673 -0.81161 -2.84021 -2.92733 1.19751 -0.83109 -1.04102 -3.09497 1.12427 3.03967 0.98572 -1.07822 0.99908 -1.05487 -3.11882 -0.99027 -3.13952 1.08092 1.12148 -1.02777 -3.09051 -3.14070 0.99324 -1.06950 0.98774 -3.13670 -1.11570 3.13743 -0.98701 1.03399 -1.08361 1.07513 3.09613 -1.01202 1.07863 -3.11422 3.13566 -1.05686 1.03347 1.06219 -3.13034 -1.04001 2.39592 -0.75749 -1.82352 1.30626 0.19019 -2.96322 3.05360 -1.14674 0.96768 1.04402 3.12685 -1.04191 -1.12142 0.96142 3.07584 0.00000 0.00000 -0.00007 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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0.00063 0.00061 0.00072 0.00060 0.00056 0.00067 0.00055 0.00053 0.00056 0.00052 0.00045 0.00048 0.00043 0.00052 0.00055 0.00051 -0.00041 -0.00045 -0.00049 -0.00056 -0.00060 -0.00064 -0.00036 -0.00040 -0.00045 0.00013 0.00009 0.00010 0.00024 0.00020 0.00021 0.00003 -0.00001 0.00000 -0.00015 -0.00031 -0.00021 -0.00030 -0.00046 -0.00036 -0.00020 -0.00036 -0.00027 -0.00030 -0.00032 -0.00034 -0.00028 -0.00030 -0.00031 -0.00022 -0.00024 -0.00025 0.00022 0.00020 0.00024 0.00021 0.00019 0.00023 0.00027 0.00025 0.00029 -0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00003 0.00092 0.00078 0.00102 0.00088 0.00095 0.00081 -0.00008 0.00001 -0.00008 -0.00009 0.00000 -0.00010 0.00009 0.00018 0.00008 0.00003 -0.00020 -0.00005 0.00003 -0.00009 -0.00011 0.00003 -0.00001 -0.00011 0.00027 -0.00002 -0.00007 -0.00005 -0.00006 -0.00005 -0.00005 -0.00001 -0.00011 -0.00005 -0.00008 -0.00005 -0.00006 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 -0.00016 -0.00010 -0.00006 -0.00004 -0.00003 -0.00004 0.00004 -0.00004 -0.00005 0.00000 -0.00007 -0.00008 0.00003 0.00010 -0.00009 0.00007 -0.00001 -0.00007 0.00000 0.00013 0.00008 0.00000 0.00004 -0.00001 -0.00026 0.00012 -0.00005 -0.00005 0.00003 0.00002 -0.00009 -0.00007 -0.00001 -0.00002 0.00000 0.00010 0.00001 -0.00021 0.00003 0.00001 0.00009 0.00002 0.00006 -0.00012 -0.00002 -0.00004 0.00015 -0.00002 0.00007 0.00007 -0.00016 0.00006 0.00014 0.00002 -0.00012 0.00008 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00015 0.00003 0.00022 -0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00009 -0.00013 0.00022 0.00021 -0.00001 0.00013 -0.00021 -0.00007 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 0.00003 0.00007 0.00094 0.00089 -0.00109 -0.00125 -0.00122 0.00072 0.00063 0.00079 0.00073 0.00063 0.00079 0.00071 0.00062 0.00078 -0.00003 0.00002 0.00003 0.00001 0.00007 0.00007 0.00006 0.00012 0.00012 0.00205 0.00216 0.00194 0.00212 0.00222 0.00201 0.00202 0.00213 0.00191 0.00086 0.00091 0.00086 0.00074 0.00079 0.00074 0.00079 0.00085 0.00079 -0.00068 -0.00063 -0.00071 -0.00091 -0.00086 -0.00094 -0.00063 -0.00058 -0.00066 -0.00002 -0.00010 -0.00015 0.00022 0.00014 0.00009 -0.00008 -0.00017 -0.00022 -0.00082 -0.00097 -0.00084 -0.00111 -0.00126 -0.00112 -0.00096 -0.00111 -0.00097 -0.00058 -0.00057 -0.00068 -0.00064 -0.00063 -0.00073 -0.00058 -0.00057 -0.00067 0.00059 0.00058 0.00074 0.00054 0.00054 0.00069 0.00069 0.00068 0.00084 -0.00026 -0.00026 -0.00028 -0.00008 -0.00007 -0.00009 -0.00020 -0.00019 -0.00021 0.00255 0.00250 0.00248 0.00243 0.00254 0.00249 0.00007 -0.00001 0.00007 0.00008 0.00000 0.00008 0.00033 0.00025 0.00032 2.64746 2.82855 2.36980 2.95308 2.94645 2.93778 2.93518 2.94162 2.93239 2.94221 2.09533 2.09509 2.09803 2.92771 2.10142 2.09715 2.92846 2.91828 2.09850 2.09653 2.09918 2.08372 2.09072 2.09184 2.09173 2.09207 2.09135 2.86910 2.09692 2.07842 2.09048 2.09304 2.09098 2.89449 2.08204 2.08702 2.08994 2.08407 2.08630 2.03313 1.90643 1.96618 1.88358 1.92846 1.90022 1.87727 1.92335 2.00999 1.85763 1.93984 1.88841 1.83709 2.04727 1.91091 1.86896 1.91973 1.85748 1.84783 1.99497 1.89620 1.90678 1.88390 1.91736 1.85961 1.91409 1.93890 1.89686 1.93822 1.89662 1.87789 1.98054 1.91993 1.89676 1.91936 1.88408 1.85870 1.97205 1.93697 1.91951 1.87544 1.87341 1.88308 1.93577 1.93829 1.93989 1.88167 1.88317 1.88268 1.96190 1.88305 1.97624 1.86683 1.90228 1.86786 1.94259 1.93318 1.94316 1.87966 1.88347 1.87909 2.14563 1.93901 2.19848 1.93129 1.80857 1.89542 1.95667 1.94129 1.92554 1.91622 1.93135 1.93502 1.88795 1.88865 1.90352 0.00884 3.13899 1.49477 -2.68798 -0.64069 -0.82492 -3.02773 1.25972 1.32507 -0.87774 -2.87347 -2.88830 1.19208 -0.80366 0.89235 -1.21252 3.04848 -1.27990 2.89841 0.87623 2.94528 0.84041 -1.18177 -1.22551 0.88241 2.96477 0.91215 3.02007 -1.18076 2.98418 -1.19109 0.89127 3.11001 -1.08110 1.01500 1.04266 3.13474 -1.05235 -1.04740 1.04467 3.14076 0.83774 3.03621 -1.25297 -1.37346 0.82501 2.81901 2.88143 -1.20328 0.79072 -0.90293 -3.06136 1.19317 1.34695 -0.81147 -2.84012 -2.92741 1.19735 -0.83130 -1.04185 -3.09594 1.12343 3.03856 0.98447 -1.07934 0.99812 -1.05598 -3.11979 -0.99085 -3.14009 1.08025 1.12084 -1.02840 -3.09124 -3.14127 0.99267 -1.07017 0.98833 -3.13612 -1.11496 3.13797 -0.98648 1.03468 -1.08292 1.07581 3.09697 -1.01229 1.07838 -3.11450 3.13558 -1.05694 1.03337 1.06199 -3.13053 -1.04022 2.39847 -0.75499 -1.82103 1.30870 0.19273 -2.96073 3.05367 -1.14675 0.96774 1.04409 3.12686 -1.04184 -1.12110 0.96166 3.07616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000012 0.008618 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488936e-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 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 5 6 9 10 5 8 11 16 17 18 7 19 20 8 12 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 15 35 36 37 38 39 1.401 1.4969 1.2541 1.5627 1.5592 1.5547 1.5532 1.5566 1.5518 1.5568 1.1088 1.1087 1.1103 1.5493 1.112 1.1098 1.5497 1.5443 1.1105 1.1095 1.1109 1.1027 1.1064 1.107 1.1069 1.1071 1.1067 1.5183 1.1097 1.0999 1.1063 1.1076 1.1065 1.5317 1.1018 1.1044 1.106 1.1029 1.1041 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 5 5 5 6 6 9 5 5 5 8 8 11 3 3 3 4 4 17 3 3 3 7 7 19 6 6 6 8 8 12 4 4 4 7 7 22 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 13 13 30 7 7 7 32 32 33 1 1 2 1 1 1 15 15 35 14 14 14 37 37 38 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 9 10 9 10 10 8 11 16 11 16 16 4 17 18 17 18 18 7 19 20 19 20 20 8 12 21 12 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 2 11 11 15 35 36 35 36 36 37 38 39 38 39 39 116.4883 109.2246 112.6585 107.9174 110.4929 108.8789 107.5596 110.192 115.1596 106.4343 111.1425 108.1988 105.2723 117.2935 109.4902 107.0859 109.9903 106.4247 105.8781 114.3078 108.6444 109.2516 107.9396 109.851 106.5471 109.6813 111.089 108.6818 111.0467 108.6669 107.5917 113.4834 110.005 108.6791 109.9627 107.951 106.4914 112.9863 110.9898 109.9763 107.4468 107.3374 107.8997 110.9067 111.0548 111.1483 107.8125 107.8995 107.8723 112.411 107.8995 113.2281 106.949 108.9933 107.023 111.3009 110.7616 111.3357 107.6979 107.9146 107.6648 122.9405 111.1045 125.9514 110.6428 103.624 108.5921 112.1212 111.2316 110.3271 109.7942 110.6588 110.8686 108.1733 108.2099 109.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 13 13 13 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 8 8 8 11 11 11 16 16 16 5 5 5 11 11 11 16 16 16 5 5 5 8 8 8 16 16 16 3 3 3 19 19 19 20 20 20 6 6 6 12 12 12 21 21 21 6 6 6 8 8 8 21 21 21 4 4 30 30 31 31 1 1 1 35 35 35 36 36 1 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 11 15 35 36 4 17 18 4 17 18 4 17 18 7 19 20 7 19 20 7 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 17 18 3 17 18 3 17 18 7 22 23 7 22 23 7 22 23 13 30 31 13 30 31 13 30 31 8 12 21 8 12 21 8 12 21 4 22 23 4 22 23 4 22 23 32 33 34 32 33 34 32 33 34 1 2 1 2 1 2 37 38 39 37 38 39 37 38 0.4523 179.7994 85.7065 -153.9383 -36.6386 -47.3059 -173.5124 72.1314 75.8796 -50.3269 -164.6831 -165.5283 68.2653 -46.091 51.1299 -69.4736 174.6635 -73.3338 166.0627 50.1998 168.7487 48.1452 -67.7176 -70.3341 50.4344 169.7573 52.1414 172.9099 -67.7672 170.8647 -68.3668 50.9561 178.1413 -61.9947 58.1057 59.6976 179.5616 -60.3381 -60.0573 59.8067 179.9071 48.0381 173.9983 -71.7494 -78.6409 47.3193 161.5715 165.1301 -68.9097 45.3425 -51.7334 -175.397 68.3727 77.1618 -46.5019 -162.7322 -167.7239 68.6125 -47.6178 -59.6462 -177.3288 64.4159 174.1604 56.4779 -61.7774 57.2429 -60.4396 -178.695 -56.7381 -179.8812 61.9324 64.2562 -58.8868 -177.0733 -179.9486 56.9084 -61.2781 56.5935 -179.7198 -63.9249 179.7615 -56.5518 59.2431 -62.0862 61.6005 177.3954 -57.9846 61.8012 -178.4317 179.6603 -60.5539 59.2132 60.859 -179.3551 -59.588 137.2759 -43.401 -104.4797 74.8434 10.897 -169.7799 174.9585 -65.7036 55.4437 59.8177 179.1555 -59.6971 -64.2528 55.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307345 0.000000 4.126984 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4.383669 8.254012 3.143563 1.513890 0.000000 3.891358 2.785200 3.503192 1.100066 2.127623 3.886164 3.463336 2.127262 4.315045 4.576862 2.115533 4.628344 2.703050 4.928759 5.199027 0.000000 2.977456 3.006667 2.182951 2.189405 1.096268 3.492683 3.953177 3.497500 2.728134 2.803239 2.738323 5.422612 2.592387 3.740006 3.386426 2.546686 0.000000 4.524363 4.111943 2.150317 2.121209 1.100472 2.855615 3.419058 2.842193 3.466667 2.583772 3.442855 4.628938 3.842428 5.422923 5.098821 2.279211 1.738666 0.000000 6.009896 6.259214 2.169167 3.383922 2.861662 1.099094 2.153839 2.787005 3.468739 2.630041 4.576268 2.711354 5.590631 7.185867 7.026110 4.051105 3.864851 2.739273 0.000000 5.791824 6.661813 2.176767 3.996686 3.491956 1.098040 2.165960 3.472944 2.689282 2.807975 4.698507 2.738165 5.734584 6.996094 6.930858 4.947757 4.324246 3.853962 1.755136 0.000000 4.569194 5.349835 2.850133 2.834630 3.329100 2.162256 1.095901 2.156990 2.908922 4.291853 2.973489 2.128491 4.336222 5.974782 6.435664 3.849048 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4.904779 5.313070 5.119259 5.341840 3.708861 4.282381 3.736927 2.550056 3.382925 5.431968 5.273449 1.747883 1.764295 0.000000 5.836977 6.725616 2.194537 4.777344 3.478249 2.754949 4.245350 4.991121 2.723300 1.096000 5.542802 5.172767 5.985955 6.632694 6.010424 5.536750 3.804429 3.620976 2.922425 2.608679 4.555700 6.031940 5.134160 3.699994 3.154152 2.429910 0.000000 4.880070 5.540134 2.192676 4.270575 2.756670 3.477952 4.742392 4.999746 2.722137 1.095994 4.967696 5.978646 5.002140 5.431662 4.583359 4.828147 2.607107 2.884646 3.667815 3.800911 5.016563 6.037350 5.164729 3.771844 2.571951 2.961170 1.771384 0.000000 5.880930 6.134808 2.196167 4.113000 2.753810 2.765600 4.139163 4.393830 3.455241 1.095902 5.243471 5.084017 5.656459 6.674170 6.014819 4.583385 3.183333 2.370725 2.429728 3.204475 4.766418 5.490887 4.227282 4.344388 3.784605 3.680650 1.767177 1.769466 0.000000 3.035766 2.727170 4.357544 2.166587 3.507359 4.623037 3.666018 2.770751 4.389730 5.792888 1.097629 4.780130 2.099232 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 O 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1.07083 0.36307 0.37661 0.27317 1.17436 0.81402 0.72540 0.47008 0.85933 0.85967 0.85602 -0.02741 -0.04826 -0.05468 1.17428 0.81406 0.72043 0.59132 0.86532 0.87950 0.88960 0.01583 0.01909 0.08802 1.17427 0.81407 0.72006 0.66899 0.91215 0.86600 0.89653 0.21200 0.06423 0.18164 1.17429 0.81410 0.72242 0.65458 0.87794 0.87806 0.91432 0.12337 0.10945 0.21418 1.17428 0.81412 0.72433 0.52678 0.87318 0.86463 0.89640 0.03401 0.01253 0.12751 1.17427 0.81412 0.72247 0.64839 0.87652 0.90071 0.89847 0.09437 0.18394 0.16764 1.17423 0.81418 0.72509 0.70454 0.91377 0.92212 0.88657 0.20387 0.23154 0.17402 1.17425 0.81420 0.72648 0.70687 0.91994 0.88368 0.90982 0.23744 0.16852 0.22683 1.17419 0.81405 0.72604 0.65918 0.85565 0.93178 0.92550 0.09684 0.21909 0.17743 1.17423 0.81425 0.72535 0.70324 0.88158 0.91789 0.92190 0.15475 0.22842 0.23855 1.17458 0.81380 0.80826 0.22852 0.91181 0.75246 0.80126 0.06905 0.13156 0.08025 1.17431 0.81422 0.74798 0.58307 0.73696 0.92177 0.96790 0.07510 0.09311 0.17223 1.17419 0.81436 0.72892 0.66619 0.93345 0.88379 0.91921 0.22511 0.13654 0.19765 0.52037 0.25326 0.52126 0.25681 0.51859 0.28310 0.51799 0.28572 0.51899 0.28011 0.52485 0.24640 0.51934 0.27737 0.51819 0.27637 0.52143 0.26028 0.51595 0.26369 0.51595 0.27596 0.51542 0.27009 0.51549 0.27140 0.51632 0.26939 0.51315 0.25232 0.51791 0.23637 0.51578 0.26704 0.51518 0.27410 0.51599 0.26752 0.51993 0.25493 0.51399 0.25032 0.51233 0.26776 0.51288 0.24103 0.51306 0.26283 -0.3186 1.0604 1.2365 1.6598 -90.2427 -95.1579 -96.5136 5.8815 5.4515 -2.8295 3.7287 -1.1865 -2.5422 5.8815 5.4515 -2.8295 63.3408 -23.8959 -2.9480 2.3032 15.9562 16.7327 -3.0414 -3.0568 8.0327 -9.7037 -3265.3312 -1266.7922 -491.3427 4.0776 87.2917 -28.2058 8.0157 18.1614 9.3758 -796.6125 -654.2191 -301.6694 -9.8313 8.9103 -3.9965 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333684 0.000000 4.559647 4.755897 0.000000 3.659026 3.015083 2.663839 0.000000 3.971128 3.483854 1.562692 1.556645 0.000000 5.565051 5.734569 1.559243 3.017077 2.545164 0.000000 5.292680 5.463994 2.611592 2.593489 2.984699 1.549305 0.000000 4.897797 4.477395 3.038856 1.551814 2.549285 2.533586 1.549678 0.000000 3.869726 4.821876 1.554662 3.357308 2.594382 2.558421 3.232569 3.877564 0.000000 5.651315 5.701755 1.553213 3.955148 2.519504 2.531990 3.938476 4.362321 2.507285 0.000000 2.408302 2.472626 3.428987 1.556804 2.628183 3.922301 3.266334 2.564083 3.414162 4.840194 0.000000 6.726123 6.867501 3.966823 3.952071 4.423144 2.550922 1.544347 2.550584 4.596084 5.071984 4.621014 0.000000 1.400961 1.254071 4.112460 2.555657 3.127689 5.019613 4.658985 3.920766 3.917112 5.263151 1.518348 6.085875 0.000000 1.496908 2.765508 5.673985 4.909246 5.023619 6.854212 6.724946 6.270924 4.952909 6.523832 3.799594 8.188445 2.464571 0.000000 2.490653 3.334603 5.468573 5.281251 4.933449 6.861144 7.073071 6.721790 4.779478 5.968620 4.525758 8.601249 3.231474 1.531674 0.000000 4.043610 2.709288 3.550583 1.108813 2.151569 3.936095 3.519086 2.170801 4.352337 4.627259 2.136000 4.712478 2.717274 5.105852 5.496931 0.000000 3.440888 2.908106 2.197129 2.198271 1.108710 3.507275 3.983087 3.511762 2.764909 2.818296 2.797812 5.471512 2.716802 4.242782 3.960981 2.545356 0.000000 4.958922 4.067357 2.166605 2.152480 1.110258 2.847127 3.430219 2.841425 3.508656 2.595454 3.518562 4.659217 3.982377 5.910041 5.720206 2.333264 1.770725 0.000000 6.375606 6.196201 2.185535 3.397251 2.845825 1.112049 2.167569 2.780928 3.500916 2.654637 4.600896 2.758699 5.662746 7.615288 7.549780 4.090553 3.864363 2.698976 0.000000 6.161012 6.634298 2.191799 4.038180 3.507952 1.109791 2.190826 3.501150 2.713528 2.825564 4.736180 2.771822 5.817261 7.436789 7.391602 5.009797 4.350622 3.853669 1.780805 0.000000 4.726890 5.334822 2.864561 2.845802 3.336962 2.176181 1.110504 2.176313 2.910688 4.317977 2.953604 2.157519 4.340054 6.194824 6.657933 3.877256 4.146229 4.055539 3.082294 2.519488 0.000000 5.101035 4.689659 4.062655 2.194782 3.514553 3.501680 2.192359 1.109480 4.688370 5.446986 2.706615 2.770142 4.123444 6.497789 7.172834 2.565786 4.359016 3.846091 3.784385 4.352972 2.523274 0.000000 5.791205 5.035676 3.409956 2.178606 2.843599 2.777812 2.167174 1.110861 4.561661 4.446535 3.497222 2.760889 4.699717 7.084106 7.416786 2.408853 3.862563 2.686750 2.561422 3.783369 3.081594 1.778957 0.000000 3.464295 4.683396 2.229754 3.197561 2.969647 2.783989 2.903614 3.582036 1.102688 3.494744 2.882393 4.235205 3.595423 4.729666 4.891943 4.259027 3.233310 3.989995 3.851190 2.950976 2.244965 4.180100 4.465675 0.000000 3.328228 4.377926 2.207539 3.657468 2.786862 3.525441 4.168869 4.535633 1.106359 2.826006 3.521838 5.609320 3.569463 4.162556 3.779596 4.503541 2.497352 3.724380 4.360159 3.773506 3.826963 5.316876 5.215441 1.780868 0.000000 4.803635 5.908669 2.195049 4.377744 3.541214 2.865270 3.744202 4.683026 1.106974 2.664817 4.465780 4.881972 4.990549 5.804070 5.520019 5.391577 3.744838 4.316800 3.777595 2.577621 3.409229 5.500004 5.302307 1.780116 1.789484 0.000000 6.335160 6.661347 2.205619 4.822646 3.500483 2.778908 4.283795 5.026055 2.753051 1.106911 5.600514 5.226680 6.104965 7.222107 6.640485 5.596309 3.832234 3.636782 2.955794 2.620168 4.585181 6.083169 5.142010 3.736722 3.209180 2.442607 0.000000 5.405615 5.452756 2.207642 4.313256 2.783674 3.510282 4.791092 5.040062 2.753262 1.107100 5.033000 6.047488 5.130325 6.049458 5.277823 4.876546 2.629257 2.921322 3.701093 3.828289 5.045770 6.094385 5.184303 3.813937 2.619084 2.975222 1.789041 0.000000 6.366616 6.046019 2.208534 4.143233 2.752307 2.787790 4.175004 4.414070 3.490846 1.106712 5.298467 5.146271 5.772597 7.238942 6.695510 4.630270 3.186650 2.357757 2.446344 3.223828 4.794507 5.523396 4.218421 4.382170 3.834751 3.707844 1.789716 1.789560 0.000000 3.005640 2.870631 4.388820 2.171864 3.553107 4.617103 3.638997 2.749827 4.420349 5.837907 1.109694 4.747580 2.125834 4.324349 5.292102 2.437332 3.807974 4.297961 5.230974 5.432065 3.318185 2.429675 3.664723 3.755098 4.597837 5.425149 6.584872 6.097640 6.213741 0.000000 2.405892 3.319017 3.249924 2.232495 2.968495 3.668683 3.023450 2.870004 2.828791 4.728235 1.099886 4.366743 2.145265 3.899645 4.604927 3.088363 3.186289 3.991841 4.550813 4.268792 2.378358 3.047528 3.924682 2.037844 3.062112 3.772138 5.307055 4.975649 5.359365 1.776459 0.000000 7.232472 7.639865 4.269633 4.784838 5.049758 2.800103 2.202282 3.521237 4.697157 5.239637 5.334702 1.106255 6.764172 8.687328 9.037208 5.646147 6.056763 5.344873 3.106741 2.561459 2.515370 3.793294 3.778810 4.358031 5.779962 4.733189 5.160180 6.251121 5.409507 5.546332 4.888084 0.000000 7.417436 7.261895 4.281291 4.261714 4.623402 2.823044 2.196476 2.812336 5.204662 5.166180 5.216090 1.107609 6.632138 8.841435 9.170222 4.849913 5.724722 4.592285 2.571021 3.144186 3.090387 3.124474 2.562351 5.021975 6.189455 5.495106 5.357586 6.188277 5.002529 5.347281 5.139395 1.787617 0.000000 6.878506 7.022518 4.802618 4.265920 5.056531 3.521733 2.202924 2.809886 5.294806 6.035985 4.713281 1.106522 6.228610 8.366334 8.960812 4.931972 6.062795 5.351690 3.782768 3.789089 2.507664 2.570918 3.125967 4.746130 6.255769 5.661932 6.250407 6.955844 6.135284 4.584121 4.489031 1.789205 1.787456 0.000000 2.057096 3.756848 6.356792 5.703250 5.880823 7.465615 7.266681 6.949434 5.425864 7.251368 4.435124 8.675046 3.286583 1.101790 2.197941 5.996217 5.170912 6.835253 8.316223 7.941501 6.597611 7.096821 7.846547 5.077823 4.666717 6.164548 7.843096 6.802765 8.050547 4.857695 4.328699 9.092603 9.422224 8.792669 0.000000 2.124778 2.445845 6.274914 5.103046 5.383728 7.412713 7.182292 6.503784 5.760370 7.140101 4.042543 8.619949 2.584890 1.104427 2.188832 5.067419 4.601485 6.156883 8.085046 8.105533 6.738081 6.635797 7.246236 5.527444 5.020902 6.690759 7.937727 6.671992 7.736567 4.377983 4.393627 9.226963 9.207983 8.726538 1.810833 0.000000 3.445742 4.146264 6.520928 6.340580 5.977606 7.942164 8.178882 7.802771 5.817156 6.909527 5.573731 9.707097 4.209625 2.171737 1.105950 6.478961 4.963775 6.703580 8.611468 8.453885 7.755481 8.232411 8.476442 5.953362 4.780572 6.489642 7.557186 6.130782 7.619027 6.274940 5.672229 10.136922 10.271426 10.058004 2.538534 2.555439 0.000000 2.798700 2.864608 5.046849 4.803768 4.323450 6.487232 6.791651 6.309958 4.662232 5.427784 4.339831 8.333222 3.049276 2.180438 1.102878 4.888258 3.265071 4.962836 7.042526 7.119822 6.546225 6.844511 6.872218 4.926544 3.693124 5.479113 6.217471 4.695305 6.022275 5.160265 4.615317 8.842242 8.783601 8.751396 3.109419 2.508865 1.788942 0.000000 2.720813 4.011711 5.071154 5.378660 4.857195 6.475396 6.817611 6.709621 4.166730 5.492773 4.661396 8.328893 3.625978 2.183983 1.104064 5.793044 3.955490 5.712346 7.233352 6.860474 6.343168 7.241494 7.441170 4.351454 3.113416 4.749484 6.016814 4.797941 6.341934 5.537061 4.505646 8.639795 8.943860 8.762090 2.553126 3.106255 1.790315 1.797374 0.000000 0.9217396 0.3394914 0.2916390 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8945 LenP2D= 29321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.78D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.901066302441 -659.062790663286 -0.161724360845 -659.224190174586 -0.161399511300 -657.983081635565 1.241108539021 -659.202684341680 -1.219602706114 -659.352360072390 -0.149675730711 -659.352993849778 -0.000633777387 -659.353366745014 -0.000372895237 -659.353397381481 -0.000030636467 -659.353431293462 -0.000033911981 -659.353431234059 0.000000059403 -659.353431557122 -0.000000323063 -659.353431676165 -0.000000119043 -659.353431705162 -0.000000028997 -659.353431705594 -0.000000000433 -659.353431705661 -0.000000000066 -659.353431705620 0.000000000041 -659.353431706 17 6.568152522765e+02 -3.768658369087e+03 1.335801034993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 2818572288 MDV= 2624358726 LenX= 2624358726 LenY= 2624319081 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25333428e-01 4.17210050e-01 4.86465898e-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 39 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 1 1 -0.002911583 -0.000409068 0.017124083 0.025707667 -0.010835221 -0.033031961 0.001616324 0.008336541 0.000261851 0.002580427 -0.003631446 -0.006140216 -0.009664231 0.000544077 -0.004809785 0.004399198 -0.003041840 0.000434541 -0.006948174 -0.001167501 -0.003812843 0.000771428 0.003171141 0.000722218 -0.001564085 0.002313478 0.002813113 -0.000011495 -0.001946921 -0.000829046 0.000659790 -0.008617939 0.005940079 0.000180492 -0.000763859 0.003776393 -0.040720657 -0.003198039 0.023358364 0.028221864 0.014645007 0.004313589 -0.000260952 0.005385942 -0.005951871 0.003937692 -0.002983591 -0.004562695 0.007266631 0.002025485 0.001610627 -0.003774844 0.001951649 -0.006037522 -0.003739469 -0.000572616 -0.006996570 -0.002307054 0.004794406 0.005125813 0.005524821 0.000318335 0.007190845 0.000556245 -0.007148905 0.002554776 -0.005244479 0.001308797 -0.005622066 0.002130775 -0.007316251 0.004061136 0.006399437 0.000183005 -0.000876189 -0.004386570 0.005779860 0.002235523 -0.003267840 0.004166555 0.004573836 0.006449203 0.003097494 -0.001156182 -0.003210221 -0.001150730 -0.006320687 -0.002236157 -0.008246375 -0.003034833 0.000321203 0.005790862 0.004181938 -0.004632931 0.003656955 0.004660023 -0.003558558 0.000527181 -0.006454267 -0.001358421 -0.007249392 0.002081244 -0.001275560 -0.000070488 0.007243916 -0.000111769 -0.005547606 -0.005381770 0.006400679 0.003217946 -0.001189640 0.000103162 -0.002117981 -0.006546365 -0.002041988 0.004801052 0.004490599 0.040720657 0.007923171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.364446059342 -659.364717102822 -0.000271043479 -659.364717658441 -0.000000555619 -659.364717275534 0.000000382907 -659.364876335575 -0.000159060040 -659.364875064918 0.000001270657 -659.364876910083 -0.000001845165 -659.364876957383 -0.000000047300 -659.364877009009 -0.000000051625 -659.364877011583 -0.000000002575 -659.364877011677 -0.000000000093 -659.364877011700 -0.000000000023 -659.364877012 12 6.558764394517e+02 -3.719803194083e+03 1.312057607199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 2818572288 MDV= 2624358726 LenX= 2624358726 LenY= 2624319081 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= 19701 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 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 -18.799851 -18.754130 -10.022123 -9.953160 -9.904632 -9.904205 -9.901258 -9.894577 -9.893038 -9.886110 -9.882629 -9.881276 -9.877823 -9.875036 -9.874224 -0.999178 -0.922474 -0.762199 -0.717206 -0.703273 -0.691689 -0.641503 -0.608154 -0.602659 -0.599903 -0.581176 -0.524921 -0.502425 -0.489512 -0.461708 -0.441294 -0.422765 -0.419643 -0.408320 -0.398746 -0.389970 -0.383015 -0.379866 -0.374095 -0.356962 -0.351817 -0.349593 -0.339618 -0.335343 -0.328140 -0.326103 -0.316300 -0.312643 -0.307201 -0.294584 -0.289907 -0.286894 -0.281423 -0.277202 -0.260192 -0.251445 -0.248003 -0.244261 -0.221848 -0.041272 0.056006 0.067520 0.086076 0.090049 0.094072 0.099338 0.104000 0.116953 0.123566 0.124432 0.133751 0.136159 0.141212 0.144856 0.149169 0.150918 0.152257 0.162349 0.163901 0.168581 0.181838 0.182195 0.183181 0.186261 0.191567 0.193990 0.198801 0.201200 0.208038 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29.115783 29.116912 15.956942 15.959665 15.960800 15.955066 15.958911 15.959057 15.956873 15.957301 15.957020 15.957070 15.956842 15.956305 15.956214 2.484247 2.813964 1.289916 1.446850 1.389030 1.462969 1.477946 1.332193 1.372982 1.383880 1.551240 1.388590 1.362059 1.594460 1.238719 1.306533 1.155593 1.262275 1.181725 1.153091 1.436434 1.360271 1.061795 1.143124 1.130545 1.242394 1.192798 1.114955 1.096561 1.305854 1.266390 1.147593 1.086516 1.238866 1.274315 1.759130 1.341680 1.399122 1.259792 1.247261 2.336719 1.415970 1.349573 2.401541 2.262703 2.105028 1.134031 1.011572 1.075230 1.146390 1.185446 1.065374 1.147471 1.157491 1.111983 1.180708 1.032905 1.225787 1.216860 1.189818 1.124165 1.394754 1.089561 1.110616 1.128397 1.226901 1.144042 1.051983 1.146100 1.174589 1.077490 1.280805 1.183675 1.752782 1.578028 1.406739 1.502128 1.305890 1.386725 1.331083 1.386811 1.544838 1.458030 1.512836 1.446050 1.591314 1.567068 1.589846 1.409468 1.537114 1.601111 1.452433 1.581920 1.767907 1.707705 1.788894 1.869405 1.846938 1.665774 2.115361 1.962404 1.727531 2.032610 2.507121 2.243500 2.108613 2.216861 2.264942 1.747577 2.245884 2.733826 2.101805 2.129784 2.177472 2.087919 2.163911 1.988061 2.090807 1.880211 1.913418 2.000134 2.296044 2.531159 2.438197 2.276444 2.588223 2.565823 2.476568 2.688930 2.798330 3.014541 2.892917 2.841547 2.660745 3.046327 3.087158 3.045556 2.891394 2.999324 2.758382 2.705475 2.796002 2.945500 2.704552 2.707805 2.704662 2.884562 2.630397 2.765495 2.809554 2.709077 2.682879 2.743644 2.757228 2.721458 2.693730 2.750937 2.638896 2.755583 2.728221 2.886801 2.770136 2.914868 2.958786 3.002238 3.102779 5.064738 5.347278 57.406981 57.416188 57.407189 57.408818 57.412785 57.380636 57.392651 57.399221 57.395027 57.395804 57.373906 57.388089 57.387489 105.848322 105.840677 6.558764394517D+02 PT2635.700S 2017-08-26T18:16:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H -0.222270 -0.220436 0.371475 -0.057466 -0.509929 -0.482702 -0.047778 -0.480894 -0.749927 -0.768028 -0.579748 -0.760157 0.228439 -0.286656 -0.679420 0.226376 0.221931 0.198302 0.196299 0.200901 0.228747 0.203286 0.205442 0.218286 0.220360 0.208084 0.214489 0.213119 0.214296 0.234533 0.245716 0.217185 0.210719 0.216488 0.225142 0.235695 0.219907 0.246083 0.224110 0.00000 -9.90421 -9.90126 -9.89458 -9.89304 -9.88611 -9.88263 -9.88128 -9.87782 -9.87504 -9.87422 -0.99918 -0.92247 -0.76220 -0.71721 -0.70327 -0.69169 -0.64150 -0.60815 -0.60266 -0.59990 -0.58118 -0.52492 -0.50243 -0.48951 -0.46171 -0.44129 -0.42277 -0.41964 -0.40832 -0.39875 -0.38997 -0.38302 -0.37987 -0.37410 -0.35696 -0.35182 -0.34959 -0.33962 -0.33534 -0.32814 -0.32610 -0.31630 -0.31264 -0.30720 -0.29458 -0.28991 -0.28689 -0.28142 -0.27720 -0.26019 -0.25144 -0.24800 -0.24426 -0.22185 -0.04127 0.05601 0.06752 0.08608 0.09005 0.09407 0.09934 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22.65731 22.67385 22.68831 22.70090 22.71069 22.72296 41.51760 41.56424 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 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 -18.79985 -18.75413 -10.02212 -9.95316 -9.90463 -9.90421 -9.90126 -9.89458 -9.89304 -9.88611 -9.88263 -9.88128 -9.87782 -9.87504 -9.87422 -0.99918 -0.92247 -0.76220 -0.71721 -0.70327 -0.69169 -0.64150 -0.60815 -0.60266 -0.59990 -0.58118 -0.52492 -0.50243 -0.48951 -0.46171 -0.44129 -0.42277 -0.41964 -0.40832 -0.39875 -0.38997 -0.38302 -0.37987 -0.37410 -0.35696 -0.35182 -0.34959 -0.33962 -0.33534 -0.32814 -0.32610 -0.31630 -0.31264 -0.30720 -0.29458 -0.28991 -0.28689 -0.28142 -0.27720 -0.26019 -0.25144 -0.24800 -0.24426 -0.22185 -0.04127 0.05601 0.06752 0.08608 0.09005 0.09407 0.09934 0.10400 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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 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85924 0.95398 0.89781 1.03598 1.20187 1.16825 0.23872 0.42014 0.35887 1.13253 0.85915 0.97519 0.85521 1.23578 1.06902 1.07375 0.39282 0.39317 0.26294 1.17440 0.81402 0.72456 0.48566 0.85194 0.85432 0.84905 -0.02145 -0.03974 -0.04761 1.17434 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0.51278 0.30044 0.51438 0.29117 0.51896 0.26638 0.51460 0.28994 0.51300 0.28899 0.51619 0.27233 0.51094 0.27513 0.51141 0.28203 0.51109 0.27895 0.51081 0.27750 0.51182 0.27756 0.50688 0.25794 0.51317 0.24288 0.51105 0.27410 0.51029 0.28285 0.51117 0.27513 0.51612 0.26204 0.51018 0.25623 0.50715 0.27630 0.50851 0.24262 0.50859 0.26678 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 39 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 H H -0.267303 -0.249571 0.354843 -0.049706 -0.488802 -0.460301 -0.037808 -0.468697 -0.737529 -0.752269 -0.555559 -0.749046 0.250322 -0.262098 -0.665314 0.220518 0.212704 0.192004 0.186782 0.194453 0.214658 0.195463 0.198008 0.211488 0.213925 0.206559 0.209962 0.211689 0.210619 0.235177 0.243941 0.214845 0.206866 0.213700 0.221839 0.233590 0.216547 0.248870 0.224631 0.00000 -6.10939290e-02 2.95106088e-01 5.20342464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1553 0.7501 1.3226 1.5284 -88.0870 -93.8866 -97.9897 4.5384 5.5581 -2.1442 5.2341 -0.5655 -4.6686 4.5384 5.5581 -2.1442 78.6098 -30.2581 0.7008 6.8313 9.8552 17.8679 -5.4439 -3.4436 6.6586 -8.1481 -3502.1069 -1249.1288 -539.7853 8.6017 66.5888 -20.4231 29.0437 -4.1863 24.2119 -840.5103 -719.8333 -306.9854 1.7611 -7.8148 2.7466 0 -659.364877 4.372E-9 2.679E-5 3.8913982,-0.4204117,-3.4709865,3.3741779,4.1323392,-1.5941724 C01 [X(C13H24O2)] -0.0610939 0.2951061 0.5203425 @ 0.000011264 -0.000022367 0.000013078 -0.000016869 0.000016308 0.000065343 -0.000000531 -0.000007368 0.000007663 -0.000122942 0.000038894 -0.000061086 0.000029955 -0.000026251 0.000009986 -0.000008318 0.000013303 -0.000010301 -0.000016783 -0.000008529 0.000030426 0.000014177 -0.000028578 -0.000016023 -0.000016555 -0.000019408 -0.000003420 -0.000003713 0.000007392 0.000002699 0.000129259 -0.000047636 0.000112859 0.000015738 0.000015401 -0.000000846 -0.000027501 -0.000032707 -0.000083290 -0.000012159 -0.000014500 -0.000013694 -0.000007409 0.000008618 0.000007861 0.000009919 -0.000008133 0.000018426 -0.000020555 0.000001054 -0.000002258 0.000014851 0.000006784 0.000009668 0.000011692 0.000001151 0.000011634 0.000008915 -0.000002046 -0.000016515 -0.000007407 0.000005749 -0.000019091 0.000003549 0.000024072 -0.000012162 0.000012510 0.000010469 0.000010212 -0.000002753 0.000025611 -0.000008549 -0.000011530 0.000008606 -0.000006548 0.000010999 -0.000007056 -0.000002851 0.000009559 -0.000001167 -0.000013119 -0.000010809 -0.000006646 -0.000002541 0.000007977 0.000004999 0.000009178 -0.000025358 0.000037190 -0.000008417 0.000000978 -0.000008024 -0.000031282 0.000004093 -0.000004154 -0.000010621 0.000002734 0.000002433 0.000012373 -0.000002539 0.000016469 -0.000006085 -0.000002742 0.000011654 -0.000011916 -0.000004862 0.000011835 0.000017505 -0.000001560 -0.000003445 -0.000001374 0.000011650 -0.000001724 0.000015557 0.000013074 -0.000018251 -0.000012479 188.13789999999995 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000122545 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10478.inp" -scrdir="/scratch/" chk=000122545-Freq.chk nprocshared=8 mem=21GB #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 000122545 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 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 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 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 1.0078250 1.0078250 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 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 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| 0.000248 0.000071 0.113410 0.027716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.5042662234 198 456 198 59 59 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333684 0.000000 4.559647 4.755897 0.000000 3.659026 3.015083 2.663839 0.000000 3.971129 3.483854 1.562692 1.556645 0.000000 5.565050 5.734569 1.559243 3.017077 2.545164 0.000000 5.292680 5.463994 2.611591 2.593489 2.984699 1.549305 0.000000 4.897798 4.477396 3.038855 1.551814 2.549285 2.533586 1.549678 0.000000 3.869726 4.821876 1.554662 3.357307 2.594383 2.558421 3.232569 3.877565 0.000000 5.651315 5.701754 1.553212 3.955148 2.519504 2.531989 3.938475 4.362320 2.507285 0.000000 2.408302 2.472627 3.428988 1.556804 2.628184 3.922301 3.266335 2.564083 3.414162 4.840194 0.000000 6.726123 6.867501 3.966823 3.952072 4.423144 2.550923 1.544347 2.550583 4.596084 5.071984 4.621014 0.000000 1.400961 1.254071 4.112460 2.555656 3.127689 5.019613 4.658984 3.920767 3.917112 5.263151 1.518348 6.085874 0.000000 1.496908 2.765508 5.673985 4.909245 5.023620 6.854211 6.724947 6.270924 4.952909 6.523831 3.799594 8.188445 2.464571 0.000000 2.490653 3.334602 5.468573 5.281250 4.933449 6.861143 7.073071 6.721791 4.779478 5.968620 4.525758 8.601249 3.231474 1.531674 0.000000 4.043610 2.709288 3.550583 1.108814 2.151570 3.936095 3.519086 2.170801 4.352337 4.627259 2.136000 4.712478 2.717274 5.105852 5.496931 0.000000 3.440889 2.908106 2.197129 2.198270 1.108710 3.507275 3.983087 3.511761 2.764909 2.818296 2.797812 5.471511 2.716802 4.242782 3.960981 2.545357 0.000000 4.958922 4.067357 2.166605 2.152480 1.110258 2.847127 3.430218 2.841424 3.508656 2.595453 3.518562 4.659216 3.982377 5.910041 5.720206 2.333264 1.770725 0.000000 6.375606 6.196200 2.185534 3.397251 2.845824 1.112049 2.167569 2.780927 3.500916 2.654636 4.600897 2.758699 5.662746 7.615288 7.549779 4.090553 3.864363 2.698975 0.000000 6.161012 6.634298 2.191799 4.038180 3.507952 1.109792 2.190826 3.501150 2.713528 2.825565 4.736181 2.771823 5.817260 7.436789 7.391602 5.009797 4.350622 3.853669 1.780806 0.000000 4.726889 5.334822 2.864560 2.845801 3.336961 2.176181 1.110504 2.176313 2.910687 4.317976 2.953603 2.157519 4.340054 6.194823 6.657933 3.877256 4.146229 4.055538 3.082294 2.519487 0.000000 5.101034 4.689659 4.062654 2.194783 3.514553 3.501680 2.192359 1.109480 4.688369 5.446985 2.706615 2.770141 4.123444 6.497789 7.172833 2.565786 4.359015 3.846090 3.784385 4.352971 2.523273 0.000000 5.791204 5.035675 3.409956 2.178606 2.843599 2.777813 2.167174 1.110860 4.561661 4.446534 3.497222 2.760889 4.699716 7.084106 7.416785 2.408853 3.862562 2.686749 2.561423 3.783369 3.081594 1.778957 0.000000 3.464295 4.683397 2.229754 3.197561 2.969648 2.783989 2.903615 3.582037 1.102687 3.494744 2.882393 4.235206 3.595423 4.729666 4.891942 4.259027 3.233310 3.989995 3.851191 2.950977 2.244966 4.180101 4.465675 0.000000 3.328228 4.377926 2.207539 3.657467 2.786862 3.525441 4.168869 4.535634 1.106359 2.826006 3.521838 5.609320 3.569463 4.162555 3.779596 4.503541 2.497352 3.724380 4.360159 3.773507 3.826963 5.316876 5.215441 1.780868 0.000000 4.803635 5.908669 2.195049 4.377744 3.541213 2.865269 3.744202 4.683026 1.106974 2.664817 4.465781 4.881972 4.990549 5.804070 5.520020 5.391577 3.744838 4.316800 3.777595 2.577621 3.409229 5.500004 5.302307 1.780116 1.789485 0.000000 6.335160 6.661347 2.205619 4.822646 3.500483 2.778907 4.283795 5.026055 2.753051 1.106912 5.600515 5.226680 6.104966 7.222107 6.640485 5.596309 3.832234 3.636782 2.955793 2.620168 4.585181 6.083169 5.142010 3.736722 3.209180 2.442606 0.000000 5.405615 5.452756 2.207642 4.313256 2.783674 3.510282 4.791092 5.040062 2.753262 1.107100 5.033000 6.047488 5.130326 6.049458 5.277823 4.876547 2.629257 2.921322 3.701093 3.828289 5.045769 6.094384 5.184303 3.813937 2.619084 2.975221 1.789041 0.000000 6.366616 6.046019 2.208534 4.143233 2.752307 2.787790 4.175004 4.414070 3.490846 1.106711 5.298468 5.146270 5.772597 7.238942 6.695510 4.630271 3.186650 2.357757 2.446343 3.223828 4.794506 5.523396 4.218421 4.382171 3.834751 3.707844 1.789716 1.789560 0.000000 3.005639 2.870631 4.388820 2.171864 3.553107 4.617103 3.638997 2.749828 4.420348 5.837906 1.109693 4.747580 2.125833 4.324349 5.292101 2.437331 3.807974 4.297961 5.230974 5.432065 3.318185 2.429675 3.664723 3.755098 4.597836 5.425148 6.584871 6.097640 6.213741 0.000000 2.405891 3.319017 3.249923 2.232494 2.968495 3.668683 3.023451 2.870004 2.828791 4.728235 1.099885 4.366744 2.145264 3.899645 4.604927 3.088363 3.186289 3.991840 4.550813 4.268792 2.378358 3.047528 3.924682 2.037844 3.062112 3.772138 5.307055 4.975648 5.359365 1.776459 0.000000 7.232471 7.639865 4.269633 4.784838 5.049758 2.800103 2.202282 3.521236 4.697157 5.239637 5.334702 1.106255 6.764171 8.687328 9.037207 5.646146 6.056763 5.344873 3.106742 2.561459 2.515370 3.793293 3.778810 4.358031 5.779962 4.733189 5.160180 6.251121 5.409507 5.546332 4.888084 0.000000 7.417435 7.261894 4.281290 4.261714 4.623401 2.823044 2.196475 2.812336 5.204662 5.166180 5.216090 1.107609 6.632138 8.841435 9.170222 4.849913 5.724721 4.592284 2.571021 3.144186 3.090387 3.124473 2.562351 5.021976 6.189454 5.495105 5.357585 6.188277 5.002528 5.347281 5.139395 1.787617 0.000000 6.878506 7.022518 4.802618 4.265921 5.056531 3.521733 2.202924 2.809886 5.294807 6.035985 4.713281 1.106522 6.228610 8.366334 8.960813 4.931972 6.062795 5.351690 3.782768 3.789089 2.507665 2.570918 3.125967 4.746131 6.255770 5.661932 6.250407 6.955844 6.135284 4.584122 4.489031 1.789204 1.787456 0.000000 2.057097 3.756848 6.356792 5.703250 5.880823 7.465615 7.266681 6.949435 5.425864 7.251368 4.435124 8.675046 3.286583 1.101790 2.197940 5.996217 5.170912 6.835253 8.316223 7.941501 6.597611 7.096821 7.846547 5.077823 4.666717 6.164548 7.843096 6.802764 8.050547 4.857695 4.328698 9.092602 9.422224 8.792670 0.000000 2.124779 2.445846 6.274914 5.103046 5.383729 7.412713 7.182292 6.503785 5.760370 7.140101 4.042543 8.619949 2.584891 1.104428 2.188832 5.067419 4.601485 6.156884 8.085047 8.105533 6.738081 6.635798 7.246236 5.527444 5.020903 6.690760 7.937727 6.671992 7.736567 4.377983 4.393627 9.226964 9.207984 8.726539 1.810833 0.000000 3.445742 4.146264 6.520928 6.340579 5.977606 7.942164 8.178882 7.802771 5.817155 6.909527 5.573730 9.707097 4.209626 2.171736 1.105950 6.478961 4.963775 6.703581 8.611468 8.453885 7.755480 8.232411 8.476442 5.953361 4.780572 6.489642 7.557187 6.130782 7.619028 6.274939 5.672228 10.136921 10.271426 10.058004 2.538533 2.555439 0.000000 2.798701 2.864608 5.046849 4.803767 4.323450 6.487231 6.791651 6.309959 4.662232 5.427784 4.339832 8.333222 3.049277 2.180438 1.102878 4.888258 3.265071 4.962836 7.042525 7.119822 6.546225 6.844511 6.872218 4.926543 3.693124 5.479113 6.217471 4.695305 6.022275 5.160265 4.615317 8.842242 8.783601 8.751396 3.109419 2.508866 1.788942 0.000000 2.720814 4.011711 5.071154 5.378659 4.857195 6.475395 6.817611 6.709621 4.166729 5.492773 4.661396 8.328893 3.625979 2.183984 1.104064 5.793044 3.955490 5.712346 7.233351 6.860474 6.343168 7.241494 7.441170 4.351453 3.113416 4.749484 6.016815 4.797940 6.341935 5.537060 4.505646 8.639795 8.943860 8.762091 2.553126 3.106256 1.790315 1.797374 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,9,10,14,8,11,6,5,7,4,13,3,2,1/E:(3,4)/CRV:12.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9217396 0.3394914 0.2916391 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= 9591 NPrTT= 47358 LenC2= 8945 LenP2D= 29321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.78D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 194 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.931600528872 -659.080864567921 -0.149264039050 -659.184327945272 -0.103463377350 -658.253010039403 0.931317905868 -659.270355680467 -1.017345641063 -659.354412145493 -0.084056465027 -659.364011502478 -0.009599356985 -659.364649562205 -0.000638059726 -659.364714686170 -0.000065123965 -659.364849543216 -0.000134857046 -659.364849238517 0.000000304699 -659.364849824611 -0.000000586094 -659.364850016843 -0.000000192232 -659.364850052514 -0.000000035671 -659.364850054261 -0.000000001747 -659.364850054330 -0.000000000069 -659.364850054350 -0.000000000020 -659.364850054 17 6.558765376935e+02 -3.719803188156e+03 1.312057534184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154099. IVT= 139348 IEndB= 139348 NGot= 2818572288 MDV= 2624358390 LenX= 2624358390 LenY= 2624318745 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026022. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.44D+02 5.28D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 4.68D+01 1.73D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 6.84D-02 2.31D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 1.85D-05 3.03D-04. 49 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.12D-09 2.03D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 3.23D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 520 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.786 -8.115 138.607 0.638 -1.872 125.989 230.946 -8.288 211.226 -0.593 -9.956 241.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.800S 2017-08-26T18:20:24.000+02:00 -18.79985 -18.75413 -10.02212 -9.95316 -9.90463 -9.90420 -9.90125 -9.89458 -9.89304 -9.88611 -9.88263 -9.88128 -9.87782 -9.87504 -9.87423 -0.99918 -0.92247 -0.76220 -0.71721 -0.70328 -0.69169 -0.64150 -0.60815 -0.60266 -0.59990 -0.58118 -0.52492 -0.50242 -0.48951 -0.46171 -0.44130 -0.42276 -0.41964 -0.40832 -0.39875 -0.38997 -0.38301 -0.37987 -0.37410 -0.35697 -0.35182 -0.34959 -0.33962 -0.33534 -0.32814 -0.32610 -0.31630 -0.31264 -0.30720 -0.29458 -0.28991 -0.28689 -0.28142 -0.27720 -0.26019 -0.25144 -0.24801 -0.24426 -0.22185 -0.04127 0.05601 0.06753 0.08609 0.09005 0.09408 0.09935 0.10400 0.11696 0.12357 0.12443 0.13375 0.13616 0.14121 0.14486 0.14917 0.15093 0.15226 0.16235 0.16390 0.16858 0.18184 0.18220 0.18319 0.18626 0.19157 0.19400 0.19880 0.20120 0.20804 0.21162 0.22610 0.23258 0.23683 0.24327 0.24783 0.25280 0.25872 0.25994 0.26664 0.27230 0.28406 0.28940 0.29637 0.30178 0.31116 0.31512 0.32038 0.33479 0.34529 0.34897 0.35491 0.36156 0.36594 0.38833 0.39818 0.40743 0.41025 0.41826 0.42100 0.44137 0.44537 0.45647 0.46988 0.47922 0.48783 0.49453 0.50766 0.52776 0.53112 0.54666 0.56152 0.57660 0.60138 0.62277 0.62863 0.66063 0.70774 0.72930 0.74974 0.79674 0.80537 0.82453 0.84005 0.85358 0.87126 0.88852 0.88900 0.90225 0.94020 0.94820 0.96599 0.97489 1.01602 1.02530 1.03049 1.05301 1.05938 1.06602 1.07364 1.08769 1.09778 1.10358 1.10729 1.12250 1.13331 1.13673 1.16771 1.19546 1.19880 1.20219 1.22026 1.24970 1.25981 1.26853 1.29763 1.32020 1.32128 1.42581 1.44086 1.47249 1.52661 1.71205 1.74668 22.41807 22.47958 22.49228 22.57980 22.60731 22.61395 22.65612 22.65731 22.67384 22.68832 22.70090 22.71069 22.72296 41.51760 41.56424 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 39 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 H H -0.267336 -0.249577 0.354648 -0.049824 -0.488710 -0.460460 -0.037536 -0.468682 -0.737408 -0.752218 -0.555364 -0.749073 0.250290 -0.262019 -0.665283 0.220543 0.212689 0.192005 0.186786 0.194481 0.214592 0.195439 0.197964 0.211472 0.213918 0.206556 0.209963 0.211712 0.210610 0.235146 0.243888 0.214846 0.206858 0.213695 0.221828 0.233550 0.216540 0.248857 0.224615 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 O O C C C C C C C C C C C C C -0.267336 -0.249577 0.354648 0.170719 -0.084015 -0.079194 0.177056 -0.075279 -0.105462 -0.119933 -0.076330 -0.113674 0.250290 0.193359 0.024729 0.00000 4.98178836e-02 2.60143658e-01 -5.39843896e-01 1.64786112e+02 -8.11519481e+00 1.38607136e+02 6.37837592e-01 -1.87187046e+00 1.25989213e+02 -14.0221 -10.9967 -3.2526 -0.0006 -0.0003 -0.0002 15.6998 26.2024 62.7269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8887 25.9804 62.6797 75.2799 87.7895 127.0838 150.2549 162.5763 198.7412 204.2535 220.7026 233.4310 252.3013 267.6353 277.7232 302.9294 327.8680 337.8862 382.0698 396.7860 404.1927 433.9867 436.5384 470.6119 488.2018 586.8853 612.2610 688.3620 746.7921 777.6548 802.4906 818.3641 833.7010 854.1149 863.2985 898.1803 907.8778 921.2184 933.0673 944.1699 969.3741 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