Gaussian 09 GINC-KIMIK2028 CBGUSER 000227829 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32444.inp" -scrdir="/scratch/" chk=000227829.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227829 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 16 12 12 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 1 1 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 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 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 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 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 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 42 5 8 12 17 4 5 6 7 10 18 19 11 13 20 9 14 21 9 22 23 24 25 11 26 27 28 29 15 16 30 31 32 33 34 35 36 37 38 39 40 41 1.4523 0.9718 1.542 1.5397 1.5601 1.1183 1.3454 1.4917 1.5241 1.5013 1.514 1.1107 1.1091 1.5563 1.5287 1.1148 1.5447 1.5355 1.1237 1.5318 1.1123 1.1067 1.1084 1.1078 1.5452 1.1036 1.1033 1.1011 1.1005 1.5345 1.5268 1.0967 1.095 1.0951 1.0942 1.0952 1.0964 1.0974 1.0949 1.0938 1.0975 1.0978 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 12 5 5 5 8 8 12 4 4 5 3 3 7 2 2 2 3 3 18 3 3 3 11 11 13 4 4 4 9 9 14 2 2 2 9 9 22 7 7 7 8 8 24 4 4 4 11 11 26 6 6 6 10 10 28 1 1 1 2 2 15 6 6 6 30 30 31 7 7 7 33 33 34 12 12 12 36 36 37 12 12 12 39 39 40 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 16 42 8 12 17 12 17 17 5 6 6 7 10 10 3 18 19 18 19 19 11 13 20 13 20 20 9 14 21 14 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 2 15 16 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.3848 111.4724 111.1232 108.0093 110.525 108.1856 107.3572 127.8282 112.0775 120.0919 129.1033 111.8985 118.9955 111.978 109.9787 109.8924 109.1856 110.1325 105.467 104.4126 112.3729 109.0913 112.1784 109.5734 109.092 112.2725 110.1873 108.2247 112.4065 106.2048 107.2548 113.383 108.8243 110.054 108.915 110.0016 105.3347 115.6479 108.2931 108.5403 108.4622 109.6387 105.8053 105.2469 110.9207 111.1235 111.52 111.4392 106.6774 106.3616 111.4927 110.6602 110.8667 111.132 106.4013 108.0556 107.6596 102.6969 111.5177 114.3198 111.932 111.2567 111.3386 111.5028 107.681 107.2594 107.5946 111.3372 111.0057 111.3286 108.0399 107.6864 107.2616 110.3376 111.7196 112.3513 107.4314 107.3721 107.3924 110.905 110.5984 112.036 106.2929 108.421 108.3773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 42 42 42 8 8 8 12 12 12 17 17 17 5 5 5 12 12 12 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 3 3 3 7 7 7 3 3 3 13 13 13 20 20 20 3 3 3 11 11 11 20 20 20 4 4 4 14 14 14 21 21 21 4 4 4 9 9 9 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 15 16 3 18 19 3 18 19 3 18 19 9 22 23 9 22 23 9 22 23 1 15 16 1 15 16 1 15 16 7 10 7 10 2 18 19 2 18 19 11 13 20 11 13 20 9 14 21 9 14 21 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 8 24 25 8 24 25 8 24 25 33 34 35 33 34 35 33 34 35 7 24 25 7 24 25 7 24 25 6 28 29 6 28 29 6 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -62.3808 58.1931 176.4568 75.9101 -45.6772 -161.3552 -160.3191 78.0936 -37.5844 -42.8099 -164.3972 79.9248 -76.8395 161.7928 46.8396 159.0517 37.6839 -77.2692 41.7752 -79.5926 165.4543 -175.003 66.8648 -61.3613 -50.694 -168.8261 62.9478 67.0919 -51.0402 -179.2663 -1.1325 179.4911 179.4281 0.0516 -53.8929 68.1491 -176.4912 125.5067 -112.4513 2.9083 0.2897 -121.5313 117.3534 -179.1985 58.9805 -62.1349 50.8691 -75.2492 167.7638 -129.7924 104.0893 -12.8977 -0.3739 120.3726 -121.134 -179.8207 -59.0742 59.4192 -0.498 -121.467 120.3167 121.4511 0.482 -117.7342 -117.2282 121.8028 3.5865 56.1565 176.2787 -63.5418 -61.1317 58.9905 179.17 177.2714 -62.6064 57.5732 -68.4917 169.5894 55.1683 56.4143 -65.5046 -179.9258 173.4111 51.4922 -62.9289 -178.8571 -58.4507 60.966 55.1001 175.5065 -65.0768 -61.2687 59.1377 178.5544 73.8242 -164.3472 -49.2586 -164.859 -43.0304 72.0583 -49.8836 71.945 -172.9664 0.5287 121.8988 -119.9821 -119.8236 1.5465 119.6655 121.0813 -117.5487 0.5704 48.9138 168.3558 -70.8681 167.2834 -73.2746 47.5014 -63.2247 56.2173 176.9934 58.9152 -58.7553 -179.7845 -57.8586 -175.5291 63.4417 174.1256 56.4551 -64.5741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10384 LenP2D= 34164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00130 0.00225 0.00290 0.00328 0.00366 0.00507 0.00558 0.00648 0.00885 0.00997 0.01051 0.01127 0.02403 0.02630 0.03274 0.03399 0.03734 0.03810 0.04320 0.04363 0.04492 0.04614 0.04770 0.04915 0.04967 0.05047 0.05304 0.05346 0.05447 0.05501 0.05517 0.05528 0.05554 0.05570 0.05664 0.05696 0.05721 0.05889 0.05995 0.06187 0.06359 0.07022 0.07528 0.07650 0.08280 0.08316 0.08731 0.08978 0.09108 0.09963 0.10397 0.11578 0.12672 0.13821 0.14923 0.15063 0.15676 0.15759 0.15924 0.15986 0.15997 0.16001 0.16004 0.16022 0.16064 0.16086 0.16213 0.16353 0.16470 0.17161 0.18429 0.19190 0.19801 0.20433 0.22865 0.24067 0.26247 0.27071 0.27478 0.27801 0.28375 0.28607 0.28751 0.28798 0.29246 0.29644 0.29920 0.29955 0.30490 0.31274 0.31654 0.31818 0.32130 0.32437 0.32663 0.32778 0.32842 0.32893 0.33001 0.33267 0.33319 0.33413 0.33601 0.33666 0.33936 0.34009 0.34102 0.34125 0.34214 0.34228 0.34245 0.34311 0.34358 0.34408 0.34600 0.34719 0.38378 0.51170 0.52460 RFO step: Lambda=-1.68400189D-08. 1 2 0.00137689 0.00000086 0.00000086 0.00000068 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 R40 R41 R42 R43 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 A78 A79 A80 A81 A82 A83 A84 A85 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.82814 1.87599 2.94046 2.93270 2.97059 2.10722 2.58259 2.87244 2.90083 2.87764 2.88981 2.10085 2.09063 2.95046 2.93575 2.09845 2.94036 2.94247 2.10008 2.92361 2.09157 2.09485 2.09759 2.09669 2.94286 2.10016 2.09378 2.08840 2.08990 2.92457 2.90697 2.09045 2.09035 2.09069 2.09145 2.08878 2.08737 2.08678 2.08658 2.09349 2.08311 2.08607 2.08663 1.88258 1.95627 1.96555 1.86808 1.94630 1.87456 1.84537 2.25058 1.94487 2.08499 2.24701 1.93833 2.09344 2.01494 1.88687 1.91034 1.92030 1.87720 1.84704 1.80239 1.94482 1.93287 1.97179 1.93437 1.87819 2.00265 1.92621 1.86721 1.95387 1.84597 1.85815 2.00439 1.88141 1.91082 1.88801 1.91686 1.85614 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0.00020 0.00008 0.00011 0.00013 0.00013 0.00013 0.00015 0.00005 0.00006 0.00008 0.00010 0.00010 0.00012 0.00002 0.00010 -0.00010 -0.00001 -0.00028 -0.00024 -0.00017 -0.00016 -0.00012 -0.00005 0.00005 0.00008 0.00011 -0.00006 -0.00002 0.00000 0.00015 0.00005 0.00015 0.00007 -0.00004 0.00006 -0.00003 -0.00004 -0.00004 0.00005 0.00004 0.00004 -0.00006 -0.00007 -0.00004 -0.00014 -0.00016 -0.00012 -0.00008 -0.00010 -0.00006 0.00005 0.00003 0.00001 0.00011 0.00009 0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00013 0.00006 0.00007 0.00007 0.00001 0.00002 0.00029 0.00033 0.00032 0.00021 0.00024 0.00024 0.00021 0.00024 0.00024 -0.00024 -0.00016 -0.00023 -0.00030 -0.00022 -0.00029 -0.00027 -0.00019 -0.00026 0.00006 0.00006 0.00003 0.00010 0.00010 0.00007 0.00007 0.00007 0.00004 0.00019 0.00019 0.00015 0.00015 0.00014 0.00011 0.00009 0.00009 0.00005 -0.00029 -0.00028 -0.00032 -0.00026 -0.00026 -0.00029 -0.00019 -0.00019 -0.00022 -0.00007 0.00000 0.00015 0.00004 -0.00003 -0.00002 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-0.00010 -0.00011 -0.00005 -0.00009 -0.00011 -0.00009 -0.00013 -0.00014 -0.00055 -0.00057 -0.00061 -0.00056 -0.00058 -0.00061 -0.00054 -0.00056 -0.00059 2.82807 1.87600 2.94062 2.93274 2.97056 2.10721 2.58250 2.87242 2.90081 2.87764 2.88976 2.10081 2.09060 2.95045 2.93575 2.09845 2.94046 2.94240 2.10005 2.92366 2.09157 2.09484 2.09759 2.09669 2.94291 2.10016 2.09377 2.08841 2.08990 2.92456 2.90699 2.09043 2.09035 2.09070 2.09145 2.08879 2.08738 2.08679 2.08658 2.09349 2.08311 2.08606 2.08664 1.88257 1.95622 1.96556 1.86808 1.94621 1.87462 1.84546 2.25019 1.94488 2.08536 2.24663 1.93836 2.09380 2.01466 1.88684 1.91037 1.92047 1.87728 1.84711 1.80231 1.94477 1.93290 1.97180 1.93443 1.87822 2.00236 1.92633 1.86723 1.95393 1.84601 1.85821 2.00452 1.88134 1.91080 1.88798 1.91685 1.85612 2.04918 1.87129 1.89385 1.88578 1.89732 1.85748 1.81518 1.93049 1.95688 1.95329 1.95866 1.85184 1.83593 1.96028 1.91151 1.97084 1.90729 1.87743 1.88966 1.87769 1.80976 1.95913 1.98361 1.93429 1.92892 1.93668 1.94474 1.88931 1.88098 1.88107 1.93340 1.93462 1.94341 1.88571 1.88657 1.87789 1.90106 1.96146 1.94194 1.88225 1.89219 1.88287 1.93198 1.91577 1.93815 1.88245 1.89994 1.89428 -1.07646 1.04460 3.09461 1.23690 -0.92180 -2.92597 -2.83488 1.28960 -0.71456 -0.81411 -2.97281 1.30621 -1.29929 2.87835 0.86629 2.76208 0.65654 -1.35552 0.74781 -1.35774 2.91339 3.09260 1.02253 -1.18996 -0.97384 -3.04391 1.02678 1.05829 -1.01178 3.05891 -0.04769 -3.08702 3.01253 -0.02680 -0.83565 1.30526 -2.97371 2.39297 -1.74931 0.25491 0.25996 -1.86160 2.33149 -2.95434 1.20729 -0.88281 0.80999 -1.41689 2.85147 -2.44180 1.61451 -0.40032 -0.21940 1.88047 -2.33954 3.01426 -1.16906 0.89412 -0.37860 -2.52897 1.66937 1.72463 -0.42575 -2.51059 -2.44906 1.68375 -0.40109 1.06315 -3.12396 -1.02775 -0.95670 1.13938 -3.04760 -3.09786 -1.00178 1.09443 -1.12262 3.03585 1.03609 1.09018 -1.03455 -3.03430 3.10702 0.98230 -1.01746 -3.08715 -0.99398 1.09596 0.94273 3.03591 -1.15734 -1.06667 1.02651 3.11645 1.25985 -2.90612 -0.89710 -2.92145 -0.80423 1.20479 -0.90252 1.21469 -3.05947 0.36695 2.51056 -1.68387 -1.71747 0.42614 2.51489 2.48591 -1.65367 0.43508 0.83260 2.91724 -1.25229 2.90972 -1.28883 0.82483 -1.13471 0.94992 3.06358 0.99052 -1.08554 3.10302 -1.05709 -3.13315 1.05541 3.00066 0.92460 -1.17002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.005051 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.825999e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 42 5 8 12 17 4 5 6 7 10 18 19 11 13 20 9 14 21 9 22 23 24 25 11 26 27 28 29 15 16 30 31 32 33 34 35 36 37 38 39 40 41 1.4966 0.9927 1.556 1.5519 1.572 1.1151 1.3666 1.52 1.5351 1.5228 1.5292 1.1117 1.1063 1.5613 1.5535 1.1105 1.556 1.5571 1.1113 1.5471 1.1068 1.1085 1.11 1.1095 1.5573 1.1114 1.108 1.1051 1.1059 1.5476 1.5383 1.1062 1.1062 1.1063 1.1067 1.1053 1.1046 1.1043 1.1042 1.1078 1.1023 1.1039 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 A84 A85 12 5 5 5 8 8 12 4 4 5 3 3 7 2 2 2 3 3 18 3 3 3 11 11 13 4 4 4 9 9 14 2 2 2 9 9 22 7 7 7 8 8 24 4 4 4 11 11 26 6 6 6 10 10 28 1 1 1 2 2 15 6 6 6 30 30 31 7 7 7 33 33 34 12 12 12 36 36 37 12 12 12 39 39 40 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 16 42 8 12 17 12 17 17 5 6 6 7 10 10 3 18 19 18 19 19 11 13 20 13 20 20 9 14 21 14 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 2 15 16 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.8641 112.0862 112.6178 107.0328 111.5147 107.4045 105.732 128.9488 111.4329 119.4612 128.7444 111.058 119.9455 115.4476 108.1099 109.4545 110.0251 107.5559 105.8277 103.2694 111.4302 110.7453 112.9755 110.8312 107.6125 114.7436 110.3635 106.9831 111.9485 105.7663 106.4642 114.843 107.7969 109.482 108.1749 109.8279 106.3491 117.4114 107.2121 108.5082 108.0495 108.7088 106.4266 104.0062 110.6111 112.1177 111.9146 112.2215 106.1011 105.1917 112.3154 109.5215 112.9185 109.2808 107.569 108.2692 107.5843 103.6906 112.2496 113.655 110.8252 110.5199 110.9622 111.4249 108.25 107.7714 107.7778 110.7732 110.8466 111.3527 108.0421 108.0933 107.594 108.9215 112.3846 111.265 107.8468 108.4122 107.8804 110.6982 109.7605 111.0488 107.8558 108.8582 108.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 42 42 42 8 8 8 12 12 12 17 17 17 5 5 5 12 12 12 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 3 3 3 7 7 7 3 3 3 13 13 13 20 20 20 3 3 3 11 11 11 20 20 20 4 4 4 14 14 14 21 21 21 4 4 4 9 9 9 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 15 16 3 18 19 3 18 19 3 18 19 9 22 23 9 22 23 9 22 23 1 15 16 1 15 16 1 15 16 7 10 7 10 2 18 19 2 18 19 11 13 20 11 13 20 9 14 21 9 14 21 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 8 24 25 8 24 25 8 24 25 33 34 35 33 34 35 33 34 35 7 24 25 7 24 25 7 24 25 6 28 29 6 28 29 6 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -61.6357 59.8918 177.3468 70.8127 -52.8714 -167.6969 -162.4737 73.8421 -40.9834 -46.6987 -170.3828 74.7917 -74.4912 164.8702 49.5833 158.202 37.5635 -77.7234 42.7979 -77.8406 166.8725 177.1906 58.584 -68.1824 -55.7911 -174.3977 58.8359 60.6371 -57.9695 175.264 -2.7391 -176.8763 172.6079 -1.5294 -47.7787 74.8929 -170.2861 137.1966 -100.1318 14.6892 14.8799 -106.6802 133.5671 -169.2753 69.1646 -50.5881 46.3159 -81.2778 163.2894 -140.0 92.4063 -23.0265 -12.5657 107.7511 -134.04 172.7097 -66.9735 51.2354 -21.675 -144.8804 95.6666 98.8369 -24.3684 -143.8214 -140.3025 96.4921 -22.9608 60.9094 -178.9934 -58.8896 -54.8271 65.2702 -174.6261 -177.5004 -57.4031 62.7007 -64.2581 174.0033 59.4277 62.5271 -59.2115 -173.7871 178.0762 56.3376 -58.238 -176.8701 -56.9428 62.8028 54.0115 173.9388 -66.3156 -61.1118 58.8155 178.5612 72.2232 -166.4722 -51.3611 -167.3463 -46.0417 69.0694 -51.668 69.6366 -175.2524 21.0107 143.8294 -96.4942 -98.423 24.3956 144.072 142.4159 -94.7655 24.9109 47.7078 167.1512 -71.7444 166.7173 -73.8393 47.2651 -65.0092 54.4342 175.5386 56.7844 -62.164 177.8246 -60.535 -179.4834 60.5052 171.9563 53.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 196.15989999999994 AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438717 0.000000 4.940570 2.514806 0.000000 5.480072 3.123662 1.345362 0.000000 3.809972 1.541954 1.491654 2.548838 0.000000 6.038185 3.741506 1.524060 2.382036 2.612944 0.000000 5.311422 3.277826 2.571352 1.501321 3.207213 3.853755 0.000000 2.822428 1.539732 3.177649 3.184397 2.546872 4.645889 2.603974 0.000000 4.089066 2.566923 3.140991 2.529430 3.236120 4.544008 1.544707 1.531753 0.000000 6.836584 4.501497 2.370970 1.513985 3.827687 2.482869 2.598024 4.645332 3.765112 0.000000 7.141966 4.801363 2.434246 2.431113 3.860056 1.556295 3.856771 5.389094 4.837025 1.545222 0.000000 1.452251 1.560090 3.861410 4.649562 2.558384 4.879500 4.770451 2.547372 3.899907 6.008722 6.133588 0.000000 6.792382 4.579517 2.536414 3.495222 3.150886 1.528722 4.866870 5.530914 5.663313 3.604230 2.560324 5.459097 0.000000 5.863664 3.935619 3.270119 2.490527 3.606862 4.556943 1.535486 3.090957 2.559694 3.522127 4.674425 5.225919 5.161870 0.000000 2.411556 2.558226 4.283283 5.315668 3.109343 4.861341 5.789400 3.904648 5.061384 6.469183 6.240124 1.534452 5.327931 6.382297 0.000000 2.326989 2.593636 4.564441 5.351582 3.101437 5.640926 5.330733 3.104216 4.612872 6.791452 6.952942 1.526809 5.894969 5.350066 2.536887 0.000000 2.718812 1.118322 2.620825 3.129702 2.166689 3.608612 3.446646 2.167078 2.666627 4.285230 4.522483 2.173822 4.713693 4.465492 2.701025 3.522509 0.000000 4.195662 2.186666 2.132494 2.931150 1.110672 3.280902 3.308614 2.688524 3.493633 4.261187 4.431090 2.957891 3.459015 3.205422 3.741258 2.944831 3.082096 0.000000 4.037067 2.184407 2.143386 3.421209 1.109134 2.652759 4.275283 3.483956 4.281314 4.483912 4.138369 2.637830 2.863615 4.658118 2.639507 3.149612 2.638451 1.766583 0.000000 5.807587 3.756690 2.162641 3.099047 2.907947 1.114821 4.502845 4.895412 4.894024 3.212507 2.197128 4.713449 2.166723 5.391097 4.400609 5.674823 3.384161 3.804191 2.685505 0.000000 6.176688 4.263477 3.421105 2.138169 4.261654 4.476972 1.123661 3.519671 2.148840 2.613041 4.095632 5.768007 5.576399 2.154970 6.754262 6.402880 4.246445 4.416453 5.295638 5.111276 0.000000 2.281037 2.171029 4.219674 4.223787 3.479164 5.638225 3.526147 1.112347 2.165233 5.635392 6.392478 2.605683 6.549355 3.998941 4.026623 3.148567 2.623969 3.634251 4.274905 5.760457 4.289468 0.000000 3.381758 2.182681 3.451986 3.475137 2.695825 4.952750 2.793756 1.106669 2.174998 4.973169 5.734433 2.937370 5.586305 2.681560 4.367494 2.934001 3.081015 2.363236 3.637442 5.376457 3.780579 1.764405 0.000000 4.560235 3.490483 4.206094 3.460257 4.256500 5.610690 2.165525 2.156418 1.108404 4.565592 5.785979 4.632388 6.703417 2.832637 5.911719 5.199426 3.629840 4.363823 5.312313 5.989990 2.392709 2.372301 2.573425 0.000000 4.116757 2.736280 3.296503 2.729004 3.555426 4.490274 2.168315 2.171196 1.107802 3.713510 4.688362 4.053335 5.800178 3.501683 4.988882 5.068957 2.363677 4.102439 4.471320 4.631613 2.474345 2.578399 3.087718 1.767672 0.000000 7.645396 5.287134 3.119186 2.168702 4.509417 3.242448 2.888437 5.240496 4.300412 1.103586 2.203792 6.796198 4.030686 3.414675 7.358288 7.413845 5.218620 4.711166 5.206975 4.125418 2.720243 6.256381 5.384313 4.945528 4.437816 0.000000 7.048239 4.883368 3.125700 2.170997 4.511929 3.250378 2.893864 4.932646 3.826835 1.103259 2.202529 6.405617 4.536981 4.080196 6.860107 7.343627 4.459040 5.064123 5.190839 3.710903 2.567584 5.797926 5.430226 4.515016 3.518578 1.770285 0.000000 8.071610 5.687205 3.205998 3.199257 4.568838 2.211344 4.552392 6.240171 5.706090 2.193649 1.101062 6.979574 2.566779 5.108824 7.067554 7.657311 5.523655 4.963735 4.772393 2.954815 4.742317 7.288872 6.446240 6.610474 5.670479 2.342403 2.927308 0.000000 7.483451 5.289171 3.189729 3.187808 4.544343 2.200400 4.545001 5.962938 5.344275 2.196585 1.100512 6.572496 3.283271 5.562268 6.519248 7.560155 4.790704 5.273058 4.725632 2.319069 4.653360 6.878654 6.462253 6.283217 4.973063 2.942515 2.345255 1.762884 0.000000 7.217305 4.928056 2.776442 3.474237 3.426792 2.180683 4.698305 5.632130 5.699653 3.574948 2.831701 5.884099 1.096694 4.701404 5.983940 6.121381 5.224133 3.414846 3.372237 3.090975 5.382721 6.705178 5.504022 6.655723 6.009596 3.709315 4.628197 2.579257 3.764020 0.000000 7.702368 5.548132 3.490198 4.347926 4.181196 2.180393 5.783849 6.558257 6.617819 4.142177 2.815330 6.379387 1.094960 6.139940 6.067791 6.869804 5.560385 4.545025 3.784363 2.532522 6.387243 7.561277 6.665036 7.664816 6.656655 4.524106 4.987683 2.557475 3.292404 1.769493 0.000000 6.323118 4.326728 2.836555 4.025807 2.898277 2.182539 5.276785 5.430433 5.854877 4.449225 3.519910 4.918541 1.095090 5.487694 4.657152 5.223202 4.590328 3.149168 2.289303 2.502553 6.129079 6.374821 5.432947 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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 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85949 0.94025 0.91671 1.19720 1.26181 1.00421 0.44667 0.47878 0.21054 1.17436 0.81395 0.72314 0.59070 0.85681 0.87207 0.88200 -0.00784 -0.00109 0.14033 1.17437 0.81374 0.74751 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AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487137 0.000000 5.064894 2.600824 0.000000 5.619198 3.222650 1.366645 0.000000 3.889422 1.556025 1.520028 2.605751 0.000000 6.240275 3.896296 1.535055 2.399434 2.638579 0.000000 5.436683 3.347134 2.606049 1.522783 3.275696 3.887953 0.000000 2.934377 1.551918 3.233192 3.254456 2.577908 4.743743 2.651618 0.000000 4.185402 2.611411 3.198342 2.592949 3.276384 4.658731 1.555971 1.547109 0.000000 7.033371 4.651366 2.389164 1.529224 3.879360 2.477335 2.642391 4.761669 3.905106 0.000000 7.228511 4.875489 2.427824 2.432374 3.871432 1.561317 3.884381 5.442775 4.902209 1.557295 0.000000 1.496588 1.571969 3.962941 4.762003 2.602632 5.050891 4.858686 2.582422 3.955013 6.166065 6.218936 0.000000 7.086308 4.766559 2.551958 3.396524 3.256592 1.553534 4.742471 5.561307 5.657073 3.405819 2.597065 5.729005 0.000000 6.111039 4.092036 3.364688 2.528547 3.796809 4.570810 1.557086 3.204012 2.580059 3.470815 4.719278 5.420243 4.957802 0.000000 2.456492 2.590084 4.364633 5.423824 3.093160 5.038212 5.882476 3.961030 5.155474 6.633848 6.317425 1.547618 5.678218 6.560099 0.000000 2.386612 2.603445 4.693044 5.475332 3.211677 5.802406 5.418401 3.093991 4.627068 6.931923 7.076654 1.538302 6.132874 5.553396 2.540525 0.000000 2.677246 1.115095 2.728297 3.243879 2.163597 3.854955 3.504127 2.164983 2.709156 4.500814 4.628887 2.159878 5.011259 4.594499 2.761534 3.515615 0.000000 4.270999 2.175447 2.168808 3.042798 1.111723 3.228210 3.468215 2.743337 3.588107 4.327018 4.471864 2.941004 3.381032 3.507587 3.621761 2.985275 3.072418 0.000000 4.103572 2.189026 2.132815 3.436822 1.106316 2.641400 4.318345 3.518172 4.302001 4.482748 4.086404 2.702677 3.115439 4.856191 2.603811 3.352567 2.590166 1.769398 0.000000 6.072977 3.974741 2.190227 3.226732 2.871546 1.110454 4.668069 5.099252 5.172697 3.365411 2.214482 4.906649 2.165767 5.493283 4.574756 5.807762 3.766849 3.648311 2.493371 0.000000 6.249768 4.295563 3.426444 2.131313 4.296147 4.495347 1.111317 3.545703 2.143771 2.666298 4.104375 5.816695 5.430144 2.154157 6.812608 6.460375 4.257651 4.561532 5.291473 5.281686 0.000000 2.391003 2.164134 4.269773 4.283782 3.500015 5.749975 3.557170 1.106811 2.164904 5.758017 6.437486 2.625006 6.610546 4.094387 4.091108 3.103523 2.591422 3.673478 4.302025 5.997944 4.297588 0.000000 3.523783 2.187431 3.491997 3.536089 2.738747 4.984930 2.859262 1.108548 2.187670 5.041112 5.777677 2.970124 5.512062 2.829350 4.388358 2.924850 3.078325 2.437328 3.706255 5.470231 3.842593 1.773318 0.000000 4.673598 3.529065 4.251325 3.508983 4.290208 5.706758 2.162238 2.165594 1.109994 4.693855 5.850286 4.682505 6.637675 2.779498 6.009761 5.179478 3.677061 4.446789 5.335161 6.268460 2.406495 2.383233 2.564147 0.000000 4.153003 2.787034 3.397327 2.831832 3.602814 4.706758 2.179022 2.173887 1.109523 3.948389 4.806685 4.100032 5.931812 3.523487 5.109641 5.077156 2.422503 4.192813 4.481986 5.054413 2.439444 2.544642 3.093553 1.777546 0.000000 7.796291 5.367561 3.054984 2.184071 4.469201 3.075504 2.989125 5.320374 4.462114 1.111355 2.225346 6.867068 3.536281 3.332068 7.412260 7.445185 5.386127 4.672546 5.109826 4.095956 2.948754 6.353459 5.394911 5.112609 4.709065 0.000000 7.392219 5.166332 3.231315 2.200462 4.663753 3.385590 2.902399 5.144988 4.032447 1.107982 2.226631 6.710350 4.456633 3.940642 7.213718 7.596864 4.836818 5.205976 5.297331 4.102864 2.514803 6.031010 5.564982 4.695113 3.865257 1.773620 0.000000 8.262756 5.883692 3.349703 3.351890 4.746353 2.229207 4.748811 6.444093 5.900663 2.233135 1.105133 7.183863 2.668576 5.377529 7.211588 7.952472 5.698429 5.217216 4.870133 2.829655 4.898605 7.469244 6.681241 6.805615 5.864221 2.441171 2.837912 0.000000 7.245246 5.075835 2.973105 2.982879 4.309606 2.194258 4.345504 5.735775 5.138519 2.187604 1.105925 6.373358 3.460753 5.430247 6.348560 7.422355 4.589060 5.099148 4.433306 2.362338 4.446071 6.628341 6.253088 6.096727 4.799576 3.059189 2.383729 1.783882 0.000000 7.529966 5.124864 2.817171 3.290144 3.642344 2.200453 4.466101 5.632948 5.590927 3.196445 2.816055 6.202840 1.106216 4.403510 6.386696 6.462607 5.474094 3.531329 3.784130 3.093643 5.095624 6.725713 5.437931 6.462893 6.010723 2.987895 4.286469 2.754677 3.860427 0.000000 7.987261 5.733090 3.515840 4.304337 4.251030 2.206045 5.717967 6.613056 6.665485 4.015826 2.904813 6.627353 1.106164 5.976961 6.387343 7.074780 5.875613 4.437247 3.942089 2.496336 6.309913 7.647408 6.606763 7.660172 6.853108 4.105633 4.981809 2.612644 3.637644 1.792686 0.000000 6.655583 4.506234 2.815083 3.894494 2.962963 2.212039 5.093984 5.409232 5.803324 4.256693 3.558768 5.213808 1.106345 5.187673 5.091930 5.436718 4.919952 2.901160 2.621681 2.538090 5.936518 6.403905 5.258330 6.781458 6.157905 4.420461 5.319534 3.754982 4.333881 1.787402 1.787433 0.000000 6.373427 4.672448 4.375113 3.493855 4.656852 5.645941 2.207218 3.480111 2.793822 4.404405 5.741252 5.892886 6.058998 1.106747 7.179002 5.926006 5.182163 4.327631 5.746282 6.535047 2.503875 4.140173 3.047753 2.536343 3.783670 4.245669 4.695846 6.409440 6.386145 5.487169 7.081667 6.247375 0.000000 7.115399 4.954272 3.680778 2.765562 4.388564 4.586261 2.207091 4.241641 3.539192 3.236401 4.524950 6.320036 4.782745 1.105336 7.340217 6.445038 5.403906 4.076605 5.360681 5.620378 2.488943 5.176145 3.863635 3.760223 4.358215 2.755225 3.747376 4.981944 5.350946 4.036942 5.705405 5.161949 1.790091 0.000000 5.684903 3.694187 3.203102 2.819548 3.265777 4.437995 2.212942 2.952456 2.899017 3.953035 4.935516 4.843168 4.611948 1.104587 5.975931 4.752737 4.423248 2.706729 4.279630 5.306757 3.091676 3.880662 2.285953 3.234784 3.913628 3.851275 4.626020 5.585804 5.713044 4.105772 5.683233 4.618822 1.790064 1.783252 0.000000 2.584622 3.524334 5.462806 6.498186 4.151751 6.123879 6.866079 4.733509 6.013037 7.729968 7.409993 2.173226 6.705199 7.499720 1.104277 2.811524 3.689663 4.566244 3.657844 5.613951 7.791401 4.653156 5.121792 6.774067 5.954376 8.508396 8.286786 8.295819 7.406841 7.423255 7.377911 6.049533 8.042321 8.325053 6.877773 0.000000 3.431548 2.983779 4.186072 5.405893 2.913735 4.632576 6.052561 4.412492 5.583413 6.523852 6.054076 2.217170 5.017401 6.591788 1.104172 2.779799 3.313112 3.308198 2.129238 4.148424 7.035692 4.751613 4.654112 6.502443 5.649532 7.216992 7.235437 6.834864 6.198107 5.776555 5.658472 4.303916 7.317476 7.255565 5.912470 1.784936 0.000000 2.818834 2.760278 4.255529 5.267716 3.284695 4.789617 5.846174 4.201511 5.137277 6.338837 5.918665 2.205911 5.661623 6.753266 1.107830 3.510619 2.476119 4.080992 2.775349 4.180221 6.664065 4.358260 4.841092 6.052003 4.865742 7.228111 6.807485 6.839986 5.769844 6.450118 6.286290 5.249410 7.413880 7.495306 6.322790 1.794299 1.788191 0.000000 2.596734 2.867493 4.982665 5.520019 3.631332 6.262527 5.162992 2.758749 4.277905 7.031066 7.408614 2.186367 6.614494 5.140279 3.500102 1.102333 3.828505 3.267410 4.055202 6.423909 6.164787 2.603288 2.388642 4.617479 4.871075 7.469550 7.637824 8.303585 7.801676 6.784131 7.628755 6.000742 5.324196 6.102478 4.369452 3.769552 3.831591 4.361726 0.000000 2.629905 3.550665 5.695973 6.538190 4.191332 6.709584 6.501137 4.092012 5.631487 7.977583 8.034475 2.175594 6.999703 6.643902 2.724581 1.103900 4.323514 4.003111 4.142423 6.597437 7.527817 3.913400 3.966977 6.134014 6.005709 8.516631 8.634730 8.900782 8.328482 7.399001 7.878496 6.224605 6.974536 7.539061 5.829607 2.544600 3.002768 3.773525 1.783247 0.000000 3.378018 2.873410 4.381758 5.281025 2.903499 5.346623 5.398256 3.474581 4.912486 6.660918 6.716736 2.192208 5.423378 5.361168 2.857508 1.104199 3.876199 2.412227 2.938539 5.413864 6.493721 3.786775 3.092413 5.549252 5.463116 7.069729 7.452100 7.489608 7.186739 5.723548 6.344309 4.624467 5.859305 6.122259 4.438170 3.284822 2.656043 3.840805 1.794786 1.792427 0.000000 0.992733 2.653844 5.063464 5.567898 4.087193 6.156406 5.467417 3.221587 4.192906 6.881183 7.018913 2.033915 7.175585 6.367286 2.611058 3.261299 2.411772 4.687736 4.258952 5.897207 6.170570 2.722764 4.036381 4.735274 3.897637 7.742532 7.128079 8.081761 6.888826 7.684291 8.019814 6.857023 6.667105 7.343499 6.079602 2.803503 3.672921 2.560616 3.528102 3.527630 4.157934 0.000000 0.7507519 0.3553101 0.2830688 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10362 LenP2D= 33902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.029783958797 -661.160504970505 -0.130721011708 -661.477597523408 -0.317092552904 -661.480771664600 -0.003174141192 -661.484968497061 -0.004196832461 -661.485091475059 -0.000122977998 -661.485103746868 -0.000012271809 -661.485404489490 -0.000300742623 -661.485404104361 0.000000385129 -661.485405082348 -0.000000977986 -661.485405322838 -0.000000240491 -661.485405334932 -0.000000012094 -661.485405335116 -0.000000000184 -661.485405335121 -0.000000000005 -661.485405335101 0.000000000020 -661.485405335 15 6.585802985747e+02 -3.976135728720e+03 1.436757154799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28887865e-01 -2.73339128e-01 2.77160738e-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 40 41 42 8 6 6 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 1 1 -0.023900292 0.014181218 -0.003767041 -0.006965453 -0.001878537 -0.007873335 0.004978024 -0.014863609 -0.000216130 0.013177231 0.008114225 0.007256951 -0.004194291 -0.004522497 -0.004295342 0.000799326 0.000940632 0.005227640 0.002646485 0.009562249 0.006528120 -0.006397789 0.005120682 0.003201155 -0.000647312 0.009016977 0.002492726 0.002469897 0.001024709 0.001286339 0.003272199 -0.002537075 0.003516771 0.003769008 -0.004288210 0.003621690 -0.001569451 -0.004598962 -0.002806361 0.000175969 0.001065753 -0.003504114 -0.001126944 -0.005605455 -0.005711816 -0.000507217 0.001420199 -0.004780246 -0.001759381 -0.000082930 -0.002971617 -0.003745525 0.000217528 0.000649041 0.002242225 0.001933363 0.001206704 0.000099237 -0.001223156 -0.002939522 -0.003859426 -0.005568159 -0.003766026 0.003519463 -0.002337618 -0.000181353 -0.000031624 -0.000399500 -0.000319480 0.000469826 0.001499200 -0.001087994 -0.000505640 -0.000674198 0.000797979 0.002743910 0.003432296 -0.000958155 0.000799448 0.003359294 0.002633457 0.000980453 -0.001992776 -0.002395780 0.000870451 -0.000762783 0.002696400 0.002972700 0.004510141 -0.003569360 0.004080034 -0.005839258 0.001798639 -0.006043974 -0.003963976 -0.003073111 -0.002539408 0.007871362 -0.000976647 0.006198546 -0.000140010 -0.002230865 -0.002064248 -0.002552895 -0.003213047 -0.005054077 0.000095543 -0.001465783 0.002855924 -0.004882057 -0.003167192 0.004267166 0.001325252 0.008124901 0.001210258 0.003874504 -0.000007545 -0.003301112 -0.003207352 0.001786328 0.004471073 -0.003997602 -0.004210090 0.005144311 -0.002646509 0.016663114 0.023900292 0.004952825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.494416381036 -661.494433567796 -0.000017186760 -661.494433228276 0.000000339520 -661.494433700445 -0.000000472169 -661.494433703700 -0.000000003255 -661.494433705015 -0.000000001316 -661.494433705288 -0.000000000272 -661.494433705295 -0.000000000007 -661.494433705 8 6.578701294229e+02 -3.941683775412e+03 1.419946173286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V V -18.746738 -9.952468 -9.896882 -9.896836 -9.894550 -9.890265 -9.885321 -9.885152 -9.884678 -9.883538 -9.883174 -9.883024 -9.877981 -9.877484 -9.876618 -9.875541 -0.913786 -0.768556 -0.731557 -0.712354 -0.677315 -0.656413 -0.650182 -0.618766 -0.608896 -0.582585 -0.567622 -0.546195 -0.508271 -0.492540 -0.485943 -0.440048 -0.423001 -0.412011 -0.409290 -0.403950 -0.392495 -0.386523 -0.375214 -0.373347 -0.352419 -0.346807 -0.343580 -0.338900 -0.337219 -0.328287 -0.323836 -0.322007 -0.312678 -0.311145 -0.303039 -0.292703 -0.286067 -0.281825 -0.275676 -0.271681 -0.266545 -0.265929 -0.256520 -0.245054 -0.208817 -0.181198 -0.002817 0.049344 0.076443 0.086449 0.088671 0.095226 0.101968 0.110907 0.112245 0.117512 0.120068 0.124590 0.127817 0.129925 0.140481 0.144883 0.147484 0.147966 0.156776 0.162009 0.165580 0.172660 0.172717 0.179156 0.184580 0.189416 0.191706 0.197890 0.201131 0.205895 0.208981 0.212651 0.218429 0.221940 0.228384 0.233498 0.236080 0.247256 0.252148 0.259100 0.261090 0.274450 0.275092 0.285418 0.288195 0.298304 0.309105 0.311851 0.319992 0.330201 0.333943 0.338603 0.350573 0.355060 0.360783 0.372050 0.381064 0.386682 0.392385 0.405895 0.412409 0.418305 0.425325 0.437240 0.449083 0.453647 0.461287 0.464162 0.470590 0.490274 0.497676 0.499079 0.513106 0.521551 0.530428 0.539315 0.555460 0.571048 0.579633 0.594063 0.604841 0.620094 0.658957 0.671034 0.690134 0.711714 0.717925 0.755958 0.790807 0.810261 0.847229 0.869387 0.884099 0.898112 0.909773 0.925760 0.936188 0.964785 0.981303 0.994784 1.007124 1.014279 1.032186 1.048821 1.056705 1.065885 1.078727 1.079639 1.098011 1.107703 1.114593 1.120609 1.130600 1.133697 1.141976 1.146605 1.159627 1.174564 1.184101 1.206873 1.224978 1.255456 1.260993 1.271649 1.289008 1.318458 1.342286 1.355568 1.368232 1.424814 1.450269 1.484778 1.541163 1.745311 22.417007 22.521627 22.578365 22.599312 22.610781 22.633298 22.651978 22.655356 22.668413 22.678458 22.702773 22.709542 22.722986 22.748470 22.812502 41.547394 29.118107 15.961862 15.957999 15.958318 15.958585 15.955809 15.957330 15.953497 15.955256 15.957842 15.957915 15.955648 15.956883 15.957069 15.957013 15.955302 2.480473 1.361812 1.412238 1.389731 1.447535 1.451220 1.386287 1.342737 1.442565 1.406203 1.407518 1.403061 1.447082 1.347663 1.367307 1.112710 1.199713 1.112283 1.146154 0.978435 1.060834 1.091036 1.093896 1.029283 1.031776 1.069442 1.046502 1.129861 1.153477 1.108517 1.183664 1.103884 1.274958 1.245176 1.241082 1.340964 1.321688 1.220543 1.298207 1.572382 1.301569 1.368696 1.495652 1.531602 2.216440 1.286775 1.466719 1.380107 1.089322 1.188641 1.095257 1.340737 1.225459 1.012901 1.034894 1.067358 1.141708 1.144588 1.007217 1.126426 1.066715 1.134877 1.068646 1.291181 1.213285 1.113928 1.202578 1.171995 1.156386 0.980480 1.284769 1.311286 1.325153 1.411258 1.263980 1.303909 1.324901 1.332062 1.237549 1.350900 1.291887 1.262776 1.266601 1.439153 1.425151 1.427172 1.331231 1.315889 1.372107 1.566915 1.357164 1.264493 1.661019 1.647262 1.778729 1.344221 1.281332 1.576282 1.599436 1.589300 1.947810 2.056781 1.583176 1.894221 2.045797 1.894938 2.116090 2.586358 2.417078 2.486566 2.398596 2.128549 1.963334 2.058483 2.044631 1.975889 1.959604 1.955310 2.148538 2.405144 1.793776 2.207841 2.130260 1.972885 1.962896 1.830439 2.075754 1.908171 2.526482 2.101085 1.860227 2.166196 2.007761 2.229368 2.223948 2.466770 2.697479 2.942781 2.920999 2.989306 2.960432 2.944142 3.025230 3.091664 3.099832 2.943232 2.702842 2.895556 2.747938 2.798520 2.805453 2.911141 2.967951 2.773729 2.757565 2.681237 2.670235 2.638582 2.698230 2.701206 2.612536 2.727847 2.682278 2.698114 2.763943 2.779720 2.695234 2.910165 2.711501 2.906432 2.819579 2.786164 2.809544 2.848996 2.828013 2.900486 2.897897 3.033013 3.081673 5.031638 57.419456 57.416398 57.414659 57.409738 57.401874 57.403365 57.395367 57.399065 57.386475 57.395094 57.372650 57.379180 57.385651 57.395572 57.409320 105.847217 6.578701294229D+02 PT6102.900S Sun Jan 7 10:03:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C 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 H H -0.447960 -0.044435 0.283689 0.230976 -0.645524 -0.230755 -0.157907 -0.481236 -0.470733 -0.594975 -0.480460 0.293073 -0.748660 -0.771639 -0.781147 -0.774267 0.199731 0.221896 0.216139 0.218312 0.198545 0.242098 0.206119 0.204242 0.201136 0.222430 0.222365 0.217601 0.220147 0.225572 0.223962 0.212380 0.222491 0.224225 0.222749 0.241018 0.217278 0.212238 0.249553 0.231951 0.222734 0.325049 0.00000 -9.89026 -9.88532 -9.88515 -9.88468 -9.88354 -9.88317 -9.88302 -9.87798 -9.87748 -9.87662 -9.87554 -0.91379 -0.76856 -0.73156 -0.71235 -0.67732 -0.65641 -0.65018 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85940 0.94611 0.93165 1.18314 1.25708 0.98552 0.45086 0.48669 0.21908 1.17438 0.81398 0.72256 0.59479 0.84804 0.86505 0.88622 -0.02153 0.00562 0.13370 1.17442 0.81381 0.74488 0.44731 0.87656 0.90094 0.78682 -0.06620 -0.16333 0.18064 1.17444 0.81383 0.74617 0.47109 0.86780 0.90793 0.78506 -0.04833 -0.13524 0.19590 1.17424 0.81403 0.71748 0.71358 0.86881 0.91361 0.89782 0.11304 0.24316 0.19435 1.17436 0.81406 0.72271 0.62182 0.85841 0.89072 0.85954 0.09649 0.13056 0.08437 1.17431 0.81405 0.71817 0.64722 0.88312 0.87733 0.86264 0.05023 0.10377 0.02708 1.17427 0.81416 0.71936 0.65949 0.90378 0.85692 0.90376 0.16365 0.09257 0.17391 1.17432 0.81415 0.72182 0.65728 0.85202 0.89996 0.89457 0.05774 0.19024 0.19772 1.17429 0.81417 0.72367 0.64980 0.88552 0.86970 0.90881 0.15151 0.14600 0.26331 1.17432 0.81420 0.72370 0.64095 0.88761 0.85121 0.90919 0.17618 0.09675 0.19676 1.17456 0.81389 0.74176 0.50853 0.81329 0.82811 0.82824 0.02971 -0.02564 0.01608 1.17428 0.81429 0.72665 0.69127 0.91107 0.90974 0.87450 0.23960 0.23524 0.15746 1.17427 0.81428 0.72522 0.70331 0.91976 0.91310 0.86450 0.25084 0.24055 0.14659 1.17425 0.81425 0.72519 0.70150 0.92771 0.87497 0.90793 0.25445 0.14990 0.23507 1.17422 0.81424 0.72502 0.70479 0.91771 0.93363 0.86956 0.21796 0.25555 0.14265 0.51425 0.30242 0.51046 0.27262 0.51732 0.25998 0.51784 0.26746 0.51737 0.29048 0.51070 0.25242 0.51573 0.28209 0.51467 0.28996 0.51402 0.28694 0.51259 0.26589 0.51420 0.26542 0.51508 0.27807 0.51582 0.26336 0.51065 0.26466 0.51160 0.27134 0.51271 0.26794 0.51145 0.27253 0.51188 0.27017 0.51289 0.26521 0.50809 0.25227 0.51130 0.27237 0.51061 0.28236 0.51151 0.23901 0.50943 0.26447 0.51169 0.27319 0.49119 0.18702 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 40 41 42 O C C 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 H H -0.451932 -0.022825 0.304139 0.221356 -0.650130 -0.253059 -0.157906 -0.461869 -0.459811 -0.586783 -0.470878 0.271480 -0.734106 -0.752399 -0.765230 -0.755332 0.183328 0.216921 0.222699 0.214706 0.192147 0.236883 0.202182 0.195377 0.199034 0.221523 0.220381 0.206845 0.220819 0.224686 0.217052 0.219349 0.216023 0.217948 0.221904 0.239642 0.216333 0.207026 0.249478 0.226096 0.215118 0.321786 0.00000 5.21241960e-01 -3.05601534e-01 1.80781022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3249 -0.7768 0.4595 1.6030 -109.7871 -98.8757 -97.3240 4.0248 -0.8529 -0.1661 -7.7915 3.1199 4.6715 4.0248 -0.8529 -0.1661 58.7789 9.4223 24.3245 0.7661 -11.4964 4.2174 -13.3096 2.2652 4.4226 0.6121 -3795.4850 -1618.9485 -571.3609 36.3822 -2.7494 -29.3441 6.4869 -33.8098 7.4048 -855.7789 -650.2143 -376.7832 -0.7717 6.2707 -6.6274 0 -661.4944337 6.152E-9 1.154E-5 -5.7927674,2.319589,3.4731785,2.992354,-0.6341361,-0.1235027 C01 [X(C15H26O1)] 0.521242 -0.3056015 0.180781 @ 0.000028587 -0.000011290 -0.000007491 -0.000007705 -0.000001247 0.000034709 0.000007589 0.000009217 0.000030253 -0.000006468 -0.000016616 -0.000005809 0.000012349 0.000007581 -0.000041332 0.000027326 0.000008731 -0.000006052 -0.000006540 -0.000003470 -0.000032998 -0.000004760 0.000003370 -0.000018697 0.000006931 0.000002801 0.000007877 0.000000135 0.000008846 -0.000010325 -0.000008533 0.000004681 -0.000011571 -0.000010596 0.000012715 0.000030982 -0.000006170 0.000009005 -0.000011012 -0.000003443 0.000002847 -0.000002869 0.000005498 0.000000884 0.000022759 -0.000010962 -0.000007472 0.000010864 0.000008757 0.000002161 0.000003103 -0.000006134 -0.000002998 0.000015906 0.000003426 0.000003221 0.000007351 0.000001634 0.000003820 -0.000005184 -0.000000279 -0.000002086 -0.000014616 0.000001272 -0.000007529 0.000011130 -0.000008381 -0.000005189 0.000004349 -0.000001764 0.000003645 0.000002100 -0.000003670 0.000002830 -0.000002236 -0.000003305 0.000004793 -0.000019211 0.000004579 0.000006007 -0.000018747 0.000009266 0.000000415 -0.000013592 0.000015200 0.000005318 -0.000011739 -0.000003334 -0.000001342 -0.000005360 0.000001727 -0.000000023 -0.000009167 -0.000005558 -0.000002476 -0.000003301 -0.000010070 0.000000868 -0.000010989 -0.000007274 -0.000000721 -0.000013879 -0.000023327 -0.000006508 -0.000008333 0.000003405 -0.000007690 0.000017041 0.000000948 -0.000000816 0.000014251 0.000010979 0.000000672 0.000011397 -0.000005906 -0.000003738 0.000016966 -0.000003132 -0.000007793 0.000013690 -0.000007379 -0.000004854 0.000013718 0.000005084 -0.000010570 0.000016066 196.15989999999994 AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227829 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1014.inp" -scrdir="/scratch/" chk=000227829-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 000227829 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 16 12 12 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 1 1 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 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 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 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 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| 0.000190 0.000038 0.014819 0.005142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.234219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.3730908180 212 488 212 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 42 42 42 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487137 0.000000 5.064894 2.600824 0.000000 5.619198 3.222650 1.366645 0.000000 3.889421 1.556024 1.520028 2.605751 0.000000 6.240275 3.896296 1.535055 2.399434 2.638579 0.000000 5.436682 3.347134 2.606049 1.522782 3.275696 3.887953 0.000000 2.934378 1.551918 3.233192 3.254456 2.577908 4.743743 2.651617 0.000000 4.185401 2.611411 3.198341 2.592949 3.276383 4.658731 1.555970 1.547109 0.000000 7.033370 4.651366 2.389164 1.529223 3.879360 2.477335 2.642391 4.761668 3.905105 0.000000 7.228510 4.875489 2.427824 2.432374 3.871432 1.561316 3.884380 5.442774 4.902208 1.557295 0.000000 1.496587 1.571968 3.962941 4.762003 2.602632 5.050892 4.858686 2.582423 3.955012 6.166065 6.218936 0.000000 7.086307 4.766560 2.551958 3.396524 3.256592 1.553534 4.742471 5.561307 5.657072 3.405818 2.597065 5.729005 0.000000 6.111039 4.092035 3.364688 2.528547 3.796809 4.570810 1.557087 3.204011 2.580059 3.470815 4.719278 5.420243 4.957801 0.000000 2.456492 2.590084 4.364633 5.423824 3.093160 5.038211 5.882476 3.961030 5.155474 6.633847 6.317424 1.547618 5.678217 6.560098 0.000000 2.386612 2.603445 4.693044 5.475333 3.211677 5.802406 5.418401 3.093992 4.627068 6.931923 7.076654 1.538303 6.132874 5.553396 2.540525 0.000000 2.677246 1.115096 2.728296 3.243880 2.163596 3.854955 3.504126 2.164983 2.709156 4.500814 4.628886 2.159879 5.011259 4.594499 2.761534 3.515616 0.000000 4.270999 2.175447 2.168808 3.042798 1.111723 3.228210 3.468215 2.743337 3.588107 4.327017 4.471864 2.941004 3.381032 3.507586 3.621761 2.985276 3.072419 0.000000 4.103571 2.189026 2.132815 3.436822 1.106315 2.641401 4.318344 3.518171 4.302000 4.482748 4.086404 2.702677 3.115439 4.856190 2.603810 3.352567 2.590166 1.769397 0.000000 6.072976 3.974742 2.190226 3.226731 2.871546 1.110453 4.668068 5.099252 5.172696 3.365411 2.214482 4.906649 2.165767 5.493283 4.574755 5.807762 3.766849 3.648311 2.493371 0.000000 6.249768 4.295563 3.426444 2.131314 4.296147 4.495347 1.111317 3.545703 2.143771 2.666299 4.104375 5.816695 5.430144 2.154157 6.812608 6.460375 4.257652 4.561532 5.291473 5.281686 0.000000 2.391003 2.164133 4.269773 4.283782 3.500014 5.749974 3.557169 1.106810 2.164904 5.758016 6.437485 2.625005 6.610546 4.094387 4.091108 3.103523 2.591422 3.673477 4.302024 5.997943 4.297587 0.000000 3.523782 2.187431 3.491997 3.536089 2.738747 4.984931 2.859262 1.108547 2.187670 5.041111 5.777677 2.970124 5.512062 2.829350 4.388358 2.924850 3.078325 2.437328 3.706254 5.470231 3.842592 1.773317 0.000000 4.673597 3.529065 4.251325 3.508983 4.290207 5.706758 2.162238 2.165593 1.109995 4.693854 5.850286 4.682505 6.637675 2.779498 6.009760 5.179478 3.677061 4.446789 5.335160 6.268460 2.406495 2.383233 2.564147 0.000000 4.153003 2.787034 3.397327 2.831832 3.602813 4.706758 2.179021 2.173887 1.109523 3.948388 4.806684 4.100031 5.931811 3.523487 5.109641 5.077156 2.422503 4.192813 4.481985 5.054412 2.439444 2.544642 3.093552 1.777546 0.000000 7.796291 5.367562 3.054985 2.184071 4.469201 3.075505 2.989126 5.320374 4.462113 1.111355 2.225346 6.867068 3.536281 3.332068 7.412260 7.445186 5.386127 4.672546 5.109827 4.095956 2.948754 6.353459 5.394912 5.112609 4.709065 0.000000 7.392218 5.166333 3.231315 2.200462 4.663753 3.385590 2.902400 5.144988 4.032446 1.107982 2.226631 6.710351 4.456633 3.940643 7.213717 7.596865 4.836818 5.205976 5.297331 4.102864 2.514803 6.031010 5.564982 4.695112 3.865257 1.773621 0.000000 8.262755 5.883692 3.349703 3.351889 4.746353 2.229207 4.748811 6.444092 5.900662 2.233134 1.105133 7.183863 2.668576 5.377528 7.211587 7.952472 5.698428 5.217216 4.870134 2.829655 4.898605 7.469243 6.681241 6.805614 5.864220 2.441170 2.837911 0.000000 7.245245 5.075836 2.973105 2.982879 4.309607 2.194258 4.345503 5.735775 5.138519 2.187604 1.105925 6.373359 3.460753 5.430248 6.348560 7.422356 4.589060 5.099149 4.433307 2.362338 4.446071 6.628341 6.253088 6.096726 4.799575 3.059189 2.383728 1.783882 0.000000 7.529966 5.124865 2.817172 3.290143 3.642345 2.200454 4.466101 5.632948 5.590927 3.196445 2.816055 6.202840 1.106217 4.403509 6.386696 6.462608 5.474094 3.531329 3.784130 3.093644 5.095624 6.725713 5.437931 6.462893 6.010723 2.987895 4.286469 2.754678 3.860428 0.000000 7.987260 5.733090 3.515840 4.304336 4.251031 2.206045 5.717966 6.613056 6.665484 4.015825 2.904812 6.627353 1.106164 5.976961 6.387342 7.074780 5.875613 4.437247 3.942089 2.496336 6.309913 7.647407 6.606763 7.660171 6.853107 4.105633 4.981808 2.612644 3.637644 1.792687 0.000000 6.655583 4.506235 2.815083 3.894494 2.962964 2.212039 5.093984 5.409233 5.803324 4.256693 3.558768 5.213809 1.106345 5.187673 5.091930 5.436719 4.919953 2.901160 2.621682 2.538090 5.936518 6.403906 5.258331 6.781458 6.157905 4.420461 5.319534 3.754982 4.333881 1.787402 1.787433 0.000000 6.373427 4.672448 4.375113 3.493855 4.656852 5.645942 2.207218 3.480111 2.793823 4.404405 5.741252 5.892886 6.058998 1.106747 7.179003 5.926007 5.182163 4.327631 5.746282 6.535047 2.503874 4.140173 3.047753 2.536344 3.783670 4.245669 4.695846 6.409440 6.386145 5.487168 7.081667 6.247376 0.000000 7.115399 4.954272 3.680779 2.765563 4.388565 4.586262 2.207092 4.241641 3.539192 3.236402 4.524951 6.320036 4.782746 1.105337 7.340217 6.445038 5.403907 4.076605 5.360681 5.620379 2.488943 5.176145 3.863635 3.760223 4.358215 2.755225 3.747377 4.981945 5.350947 4.036942 5.705405 5.161950 1.790090 0.000000 5.684903 3.694187 3.203103 2.819548 3.265777 4.437996 2.212943 2.952456 2.899017 3.953035 4.935516 4.843168 4.611948 1.104587 5.975931 4.752737 4.423248 2.706729 4.279630 5.306757 3.091676 3.880662 2.285953 3.234785 3.913628 3.851275 4.626021 5.585804 5.713044 4.105772 5.683233 4.618822 1.790065 1.783252 0.000000 2.584622 3.524334 5.462806 6.498186 4.151750 6.123879 6.866079 4.733509 6.013038 7.729968 7.409993 2.173226 6.705199 7.499720 1.104277 2.811524 3.689663 4.566244 3.657843 5.613950 7.791402 4.653157 5.121792 6.774067 5.954376 8.508396 8.286786 8.295819 7.406842 7.423255 7.377911 6.049534 8.042322 8.325054 6.877773 0.000000 3.431547 2.983779 4.186072 5.405893 2.913735 4.632576 6.052560 4.412492 5.583412 6.523852 6.054076 2.217170 5.017401 6.591787 1.104171 2.779798 3.313112 3.308199 2.129238 4.148424 7.035692 4.751612 4.654112 6.502443 5.649532 7.216993 7.235437 6.834865 6.198108 5.776555 5.658473 4.303917 7.317476 7.255565 5.912470 1.784935 0.000000 2.818833 2.760279 4.255530 5.267716 3.284695 4.789617 5.846174 4.201512 5.137277 6.338838 5.918665 2.205912 5.661623 6.753266 1.107829 3.510620 2.476119 4.080992 2.775349 4.180222 6.664066 4.358260 4.841092 6.052003 4.865742 7.228112 6.807485 6.839986 5.769845 6.450118 6.286290 5.249411 7.413881 7.495307 6.322790 1.794299 1.788190 0.000000 2.596734 2.867492 4.982665 5.520019 3.631332 6.262527 5.162991 2.758749 4.277905 7.031065 7.408614 2.186367 6.614494 5.140278 3.500102 1.102333 3.828505 3.267411 4.055201 6.423909 6.164787 2.603288 2.388642 4.617479 4.871074 7.469550 7.637824 8.303585 7.801677 6.784131 7.628755 6.000743 5.324196 6.102478 4.369452 3.769552 3.831591 4.361726 0.000000 2.629904 3.550664 5.695972 6.538190 4.191331 6.709583 6.501135 4.092012 5.631487 7.977582 8.034474 2.175593 6.999703 6.643901 2.724580 1.103899 4.323513 4.003111 4.142422 6.597437 7.527816 3.913400 3.966977 6.134013 6.005708 8.516631 8.634729 8.900781 8.328482 7.399001 7.878496 6.224606 6.974536 7.539060 5.829606 2.544600 3.002767 3.773524 1.783247 0.000000 3.378018 2.873409 4.381758 5.281025 2.903499 5.346623 5.398256 3.474581 4.912486 6.660918 6.716736 2.192209 5.423378 5.361167 2.857508 1.104200 3.876200 2.412227 2.938538 5.413864 6.493721 3.786775 3.092414 5.549252 5.463116 7.069729 7.452100 7.489608 7.186740 5.723547 6.344309 4.624468 5.859305 6.122259 4.438169 3.284823 2.656044 3.840806 1.794787 1.792428 0.000000 0.992732 2.653844 5.063464 5.567898 4.087193 6.156406 5.467416 3.221588 4.192906 6.881183 7.018913 2.033914 7.175585 6.367286 2.611058 3.261299 2.411773 4.687737 4.258952 5.897207 6.170570 2.722764 4.036381 4.735274 3.897638 7.742532 7.128079 8.081761 6.888827 7.684291 8.019814 6.857023 6.667106 7.343499 6.079602 2.803503 3.672920 2.560616 3.528101 3.527629 4.157934 0.000000 C15H26O 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:14,13,15,16,9,11,8,10,5,7,6,2,4,3,12,1/E:(3,4)/CRV:13.3,14.3/rA:42OCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7s8;s4;s6s10;s1s2;s6;s7;s12;s12;s2;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7507520 0.3553102 0.2830689 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= 11026 NPrTT= 54370 LenC2= 10362 LenP2D= 33902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.063053037231 -661.185401026074 -0.122347988843 -661.484835452770 -0.299434426696 -661.488535528996 -0.003700076226 -661.494083871675 -0.005548342680 -661.494209647305 -0.000125775630 -661.494222523979 -0.000012876674 -661.494223948595 -0.000001424616 -661.494394224952 -0.000170276356 -661.494394728514 -0.000000503562 -661.494394683142 0.000000045371 -661.494394773023 -0.000000089880 -661.494394782815 -0.000000009792 -661.494394783124 -0.000000000309 -661.494394783191 -0.000000000068 -661.494394783152 0.000000000040 -661.494394783 16 6.578703907951e+02 -3.941684132029e+03 1.419946255633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738104. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.83D+02 6.89D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 2.63D+01 1.91D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 3.88D-02 1.36D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 6.94D-06 2.38D-04. 51 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 3.24D-10 1.14D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 1.32D-14 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.607 -4.202 166.869 3.642 -2.249 134.765 260.749 -16.378 279.542 6.672 -9.511 234.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3459.100S Sun Jan 7 10:18:19 2018 -18.74674 -9.95246 -9.89688 -9.89684 -9.89455 -9.89027 -9.88532 -9.88515 -9.88468 -9.88354 -9.88317 -9.88302 -9.87798 -9.87748 -9.87662 -9.87554 -0.91379 -0.76856 -0.73156 -0.71235 -0.67732 -0.65641 -0.65018 -0.61876 -0.60890 -0.58258 -0.56762 -0.54620 -0.50827 -0.49254 -0.48594 -0.44005 -0.42300 -0.41201 -0.40929 -0.40395 -0.39249 -0.38652 -0.37521 -0.37335 -0.35242 -0.34681 -0.34358 -0.33890 -0.33722 -0.32829 -0.32384 -0.32201 -0.31268 -0.31115 -0.30304 -0.29270 -0.28607 -0.28183 -0.27568 -0.27168 -0.26655 -0.26593 -0.25652 -0.24506 -0.20882 -0.18120 -0.00282 0.04934 0.07645 0.08645 0.08868 0.09523 0.10197 0.11091 0.11225 0.11751 0.12007 0.12460 0.12782 0.12993 0.14048 0.14488 0.14748 0.14797 0.15678 0.16201 0.16558 0.17267 0.17272 0.17916 0.18458 0.18942 0.19171 0.19789 0.20114 0.20589 0.20898 0.21265 0.21843 0.22194 0.22838 0.23350 0.23608 0.24726 0.25215 0.25910 0.26109 0.27445 0.27510 0.28542 0.28820 0.29831 0.30911 0.31186 0.32000 0.33020 0.33395 0.33860 0.35058 0.35507 0.36079 0.37205 0.38107 0.38668 0.39240 0.40590 0.41242 0.41831 0.42533 0.43724 0.44908 0.45366 0.46129 0.46417 0.47060 0.49028 0.49768 0.49909 0.51311 0.52157 0.53044 0.53934 0.55547 0.57105 0.57963 0.59407 0.60484 0.62010 0.65896 0.67106 0.69014 0.71171 0.71792 0.75597 0.79081 0.81028 0.84724 0.86939 0.88410 0.89812 0.90978 0.92577 0.93618 0.96479 0.98130 0.99479 1.00712 1.01428 1.03219 1.04882 1.05671 1.06589 1.07872 1.07964 1.09801 1.10770 1.11459 1.12061 1.13060 1.13370 1.14198 1.14660 1.15963 1.17456 1.18410 1.20687 1.22498 1.25546 1.26099 1.27165 1.28901 1.31846 1.34229 1.35556 1.36823 1.42482 1.45027 1.48478 1.54116 1.74531 22.41701 22.52163 22.57837 22.59931 22.61078 22.63330 22.65198 22.65536 22.66842 22.67846 22.70278 22.70954 22.72299 22.74847 22.81250 41.54740 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 40 41 42 O C C 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 H H -0.451944 -0.022428 0.304059 0.221354 -0.650246 -0.253042 -0.157836 -0.461988 -0.459835 -0.586778 -0.470816 0.271465 -0.734088 -0.752416 -0.765221 -0.755323 0.183255 0.216929 0.222683 0.214704 0.192146 0.236889 0.202169 0.195380 0.199029 0.221525 0.220384 0.206840 0.220807 0.224683 0.217048 0.219348 0.216018 0.217953 0.221906 0.239630 0.216321 0.207012 0.249448 0.226092 0.215107 0.321784 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 C C C C C C C C C C C C C C C -0.130161 0.160827 0.304059 0.221354 -0.210635 -0.038339 0.034310 -0.022931 -0.065427 -0.144870 -0.043170 0.271465 -0.073010 -0.096539 -0.102258 -0.064677 0.00000 -5.13468136e-01 -3.18949112e-01 -1.79643941e-01 1.75607134e+02 -4.20150047e+00 1.66868930e+02 3.64215593e+00 -2.24894217e+00 1.34764697e+02 -18.7075 -10.1585 -0.0005 -0.0004 -0.0003 6.6664 39.3999 55.8164 73.0158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2986 55.6636 72.9992 81.2447 104.8386 138.9121 188.6253 198.7039 207.3042 218.9758 224.4096 232.9950 236.6087 249.8916 300.1480 307.4086 314.4576 328.7573 343.4052 368.8566 381.9053 391.0171 450.5650 456.4087 486.8751 506.2307 536.2809 595.7408 638.2919 676.4519 716.8022 757.5884 782.5844 808.6594 819.7536 862.9684 871.3638 887.1939 913.0154 923.6852 930.5462 954.4236 957.2439 980.3479 995.9315 1000.1913 1006.6008 1022.8262 1048.8372 1061.4830 1084.4460 1098.3650 1098.9691 1112.9647 1119.1651 1150.3777 1162.3688 1166.3165 1173.6595 1192.2899 1205.1037 1224.1173 1231.9355 1249.2465 1269.5501 1275.2009 1288.2681 1296.5342 1307.9196 1311.1507 1318.9085 1325.7282 1342.1906 1350.2233 1368.1720 1371.7136 1378.5091 1378.6801 1386.2576 1395.0262 1455.0013 1456.9586 1460.2064 1462.1918 1465.5146 1468.6213 1471.1108 1474.8257 1476.9194 1478.6486 1479.3462 1486.6677 1488.2830 1681.9754 2919.1058 2945.1429 2946.1866 2948.3145 2956.0290 2964.5306 2967.7242 2971.9667 2972.9381 2976.1450 2995.1376 2995.7117 3009.2327 3012.9703 3021.8085 3036.8087 3058.1229 3065.0188 3065.3685 3067.9866 3068.5586 3076.6731 3085.5034 3092.5067 3101.0555 3532.7743 2.9726 3.0926 2.7807 2.9303 2.4384 2.7792 1.7290 1.2175 2.3286 1.2234 2.5946 1.1383 1.6279 1.5836 2.2956 2.6146 1.3982 1.7405 2.2250 2.6394 2.7708 2.2067 2.8798 2.7924 2.8212 2.7348 2.8970 3.0065 2.4666 3.8958 2.5970 2.2778 2.8820 2.1166 2.2924 2.0578 2.2539 2.0514 2.0768 1.5262 1.8416 1.5257 1.9201 1.8264 1.6419 1.5838 2.0789 1.7569 1.5653 1.9958 1.7932 1.7783 2.1522 2.5658 1.8631 1.5662 1.8707 1.8670 1.6318 1.4461 1.6049 1.6751 1.3949 1.3424 1.3453 1.7134 1.6895 1.3388 1.4354 1.3316 1.3671 1.5870 1.6138 1.5731 1.3394 1.4698 1.2044 1.3385 1.3581 1.2817 1.0584 1.0779 1.0787 1.0756 1.0593 1.0616 1.0577 1.0721 1.0775 1.0609 1.0606 1.0536 1.0715 7.7893 1.0810 1.0693 1.0676 1.0681 1.0823 1.0678 1.0350 1.0484 1.0374 1.0528 1.0777 1.0359 1.0796 1.0988 1.0915 1.0992 1.1031 1.1003 1.0994 1.0971 1.1004 1.0994 1.0994 1.0990 1.0995 1.0656 0.0027 0.0056 0.0087 0.0114 0.0158 0.0316 0.0362 0.0283 0.0590 0.0346 0.0770 0.0364 0.0537 0.0583 0.1218 0.1456 0.0815 0.1108 0.1546 0.2116 0.2381 0.1988 0.3445 0.3427 0.3940 0.4129 0.4909 0.6287 0.5921 1.0503 0.7862 0.7703 1.0400 0.8155 0.9076 0.9029 1.0083 0.9513 1.0200 0.7672 0.9396 0.8189 1.0366 1.0342 0.9595 0.9335 1.2410 1.0829 1.0145 1.3249 1.2425 1.2640 1.5314 1.8726 1.3749 1.2212 1.4892 1.4963 1.3243 1.2112 1.3733 1.4789 1.2473 1.2343 1.2775 1.6416 1.6521 1.3259 1.4467 1.3487 1.4012 1.6434 1.7129 1.6897 1.4772 1.6294 1.3485 1.4990 1.5377 1.4696 1.3202 1.3482 1.3551 1.3549 1.3405 1.3491 1.3487 1.3739 1.3847 1.3667 1.3675 1.3720 1.3983 12.9835 5.4273 5.4649 5.4599 5.4700 5.5721 5.5288 5.3706 5.4558 5.4020 5.4940 5.6964 5.4774 5.7599 5.8770 5.8722 5.9727 6.0784 6.0902 6.0864 6.0843 6.1046 6.1317 6.1667 6.1925 6.2298 7.8354 0.2212 0.1209 0.8174 0.1841 0.1682 0.2490 1.8046 1.5356 0.0768 2.9676 0.2047 0.6040 2.7523 0.2203 0.6893 1.7263 55.6630 84.0876 7.1575 2.0814 6.2180 0.8035 4.6223 10.7119 4.2834 2.9113 2.9378 2.1899 1.6481 0.7596 1.6890 2.6413 5.0847 1.3143 7.0163 8.4175 11.2262 1.5113 4.4293 1.1249 15.5731 3.0051 7.7100 1.2460 6.0664 3.6644 4.5655 1.3436 3.8689 0.4094 24.9026 27.7929 7.7011 18.5121 6.1685 0.2600 10.7838 3.8013 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