Gaussian 09 GINC-KIMIK2031 CBGUSER 000226412 EM64L-G09RevD.01 9-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 208.17059999999992 0 1 AuxInfo=1/0/N:15,14,11,17,7,8,10,9,13,6,4,16,12,5,3,2,1/E:(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37O1CC3C3C3C3CCC3C3CC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s3;s5;s4;s9;s10s12;s6;s13;s1s12;s16;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10200.inp" -scrdir="/scratch/" chk=000226412.chk nprocshared=4 mem=7500MB #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 000226412 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 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 17 17 17 16 3 4 7 8 5 9 6 11 6 10 14 18 19 20 21 22 23 12 24 13 25 26 27 28 13 16 15 29 30 31 32 33 34 17 35 36 37 1.2459 1.5128 1.5368 1.534 1.534 1.4015 1.388 1.3499 1.4944 1.4636 1.3875 1.4866 1.0964 1.097 1.0957 1.0969 1.0962 1.0957 1.3956 1.0857 1.3972 1.0858 1.0942 1.0941 1.0928 1.4024 1.4569 1.4955 1.0928 1.0952 1.0951 1.0955 1.0949 1.095 1.5235 1.093 1.0937 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 5 2 2 6 3 3 6 4 4 5 2 2 2 18 18 19 2 2 2 21 21 22 3 3 12 5 5 13 4 4 4 26 26 27 9 9 13 10 10 12 6 6 6 29 29 30 13 13 13 32 32 33 1 1 12 16 16 16 35 35 36 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 7 8 7 8 8 5 9 9 6 11 11 6 10 10 5 14 14 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 26 27 28 27 28 28 13 16 16 12 15 15 29 30 31 30 31 31 32 33 34 33 34 34 12 17 17 35 36 37 36 37 37 100.4497 110.7493 110.7443 111.843 111.8582 110.8006 109.856 129.0945 121.0495 112.4145 120.4 127.1855 109.3712 120.6798 129.949 107.9087 130.3919 121.6994 111.3489 111.6931 111.3729 107.2388 107.2982 107.6584 111.6976 111.3516 111.3667 107.241 107.6585 107.2947 118.4538 120.5676 120.9786 118.5537 120.58 120.8663 110.5586 110.5643 112.664 108.484 107.1943 107.1987 120.5849 118.5766 120.8386 120.6783 118.5688 120.7529 112.6095 110.5447 110.5432 107.2972 107.2864 108.3859 111.8409 110.4665 110.57 107.3163 107.138 109.386 121.3551 118.4567 120.1881 109.1813 110.4792 109.183 108.7904 110.472 108.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 9 9 2 2 5 5 2 2 11 11 2 2 2 6 6 6 3 3 10 10 3 3 6 6 4 4 4 5 5 5 3 3 24 24 5 5 25 25 9 9 16 16 9 9 13 13 10 10 10 12 12 12 1 1 1 12 12 12 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 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 6 6 6 6 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 5 9 5 9 5 9 6 11 6 11 6 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 10 6 10 12 24 12 24 5 14 5 14 26 27 28 26 27 28 4 14 4 14 13 25 13 25 29 30 31 29 30 31 13 16 13 16 12 15 12 15 10 15 10 15 1 17 1 17 32 33 34 32 33 34 35 36 37 35 36 37 0.0122 -179.9998 -118.3116 61.6765 118.3513 -61.6607 -0.0173 179.9755 117.5019 -62.5053 -117.5372 62.4557 -62.2201 57.6431 178.0578 -173.3702 -53.507 66.9077 61.0846 -179.0522 -58.6375 -57.6509 62.2201 -178.0645 53.5049 173.376 -66.9086 179.0416 -61.0874 58.6281 -0.0041 179.9819 -179.9932 -0.0072 -179.9806 0.0049 0.0063 179.9917 0.0158 -179.9922 -179.9765 0.0155 60.0834 -60.0724 -179.9993 -119.9249 119.9193 -0.0076 -0.0073 179.9998 -179.9916 0.0156 0.0074 -179.9657 179.9902 0.0171 0.0134 -119.9888 120.0008 -179.9955 60.0022 -60.0082 -0.0058 179.9911 -179.9912 0.0057 -0.007 -179.9886 179.966 -0.0156 0.0063 179.9875 -179.9906 -0.0094 89.9707 -89.9985 -90.0323 89.9985 -2.2061 117.2564 -121.5131 177.8124 -62.7252 58.5053 -61.1423 179.256 59.7285 118.8278 -0.7739 -120.3014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9370 LenP2D= 30882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.57D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00289 0.00316 0.00324 0.00561 0.00762 0.00858 0.00942 0.01107 0.01350 0.01473 0.01581 0.01761 0.01932 0.02010 0.02080 0.02210 0.02300 0.02465 0.04486 0.04561 0.05489 0.05491 0.05583 0.05587 0.05998 0.06091 0.06922 0.07019 0.07050 0.07142 0.07251 0.07356 0.07554 0.07898 0.11755 0.14113 0.14888 0.15361 0.15963 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16014 0.16019 0.16028 0.16157 0.16242 0.16416 0.16758 0.18962 0.21608 0.23347 0.23797 0.24374 0.24943 0.25026 0.25721 0.25746 0.26349 0.28157 0.28456 0.29146 0.30202 0.30393 0.32578 0.32951 0.33665 0.33756 0.33919 0.34022 0.34025 0.34056 0.34093 0.34124 0.34160 0.34193 0.34222 0.34247 0.34313 0.34348 0.34448 0.34493 0.34500 0.34874 0.35182 0.35317 0.35438 0.36810 0.38039 0.40086 0.42921 0.45126 0.46787 0.47686 0.48671 0.53458 0.65173 0.82545 RFO step: Lambda=-7.18757027D-08. 1 2 3 0.00171486 0.00000199 0.00000000 0.00000127 0.00000015 0.00000015 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 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 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 2.40367 2.89064 2.92067 2.94292 2.94283 2.69169 2.63032 2.61009 2.84107 2.78898 2.66492 2.84998 2.08818 2.08717 2.09008 2.08702 2.08785 2.08998 2.70996 2.06995 2.68631 2.07225 2.09415 2.09424 2.08410 2.72019 2.84937 2.87899 2.08353 2.09279 2.09265 2.08466 2.08749 2.08805 2.88692 2.08120 2.08679 2.08799 1.77437 1.94167 1.94088 1.94329 1.94388 1.91650 1.90957 2.27841 2.09520 1.94016 2.11478 2.22824 1.90416 2.09372 2.28526 1.89652 2.24452 2.14214 1.92612 1.93843 1.93346 1.88824 1.88199 1.89395 1.93766 1.92620 1.93398 1.88706 1.89467 1.88264 2.10955 2.13453 2.03911 2.11245 2.09724 2.07347 1.94297 1.94268 1.96071 1.85651 1.87818 1.87794 2.08313 1.99281 2.20723 2.07212 2.03623 2.17411 1.96071 1.93728 1.93747 1.88011 1.88054 1.86369 1.91917 1.96488 1.95704 1.87294 1.87376 1.87169 2.08619 2.06195 2.13402 1.88335 1.95304 1.94400 1.91315 1.89139 1.87809 0.00189 -3.13974 -2.06841 1.07315 2.07253 -1.06909 -0.00207 3.13791 2.06707 -1.07613 -2.07057 1.06942 -1.10287 0.99118 3.09729 -3.06869 -0.97464 1.13147 1.05334 -3.13580 -1.02969 -0.99686 1.09526 -3.10371 0.96885 3.06097 -1.13801 3.12966 -1.06141 1.02281 -0.00116 -3.13353 3.14047 0.00809 -3.13227 0.01150 0.00929 -3.13013 0.00149 3.14104 -3.13836 0.00118 1.03072 -1.03733 3.13854 -2.11277 2.10236 -0.00495 -0.00021 -3.13990 3.13082 -0.00888 -0.01518 3.11829 3.13795 -0.01177 0.00500 -2.10128 2.11195 -3.13890 1.03801 -1.03194 -0.01953 3.12728 3.12001 -0.01637 0.00478 3.10711 -3.12879 -0.02647 0.01233 -3.08664 -3.13517 0.04904 0.28934 -2.80276 -2.84661 0.34448 -0.06088 2.02648 -2.14418 3.03889 -1.15693 0.95559 -0.17594 -2.28210 1.89800 2.91682 0.81066 -1.29243 -0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00005 0.00005 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00007 -0.00024 -0.00002 -0.00019 0.00011 0.00016 0.00004 0.00009 -0.00009 -0.00013 -0.00011 -0.00015 0.00010 0.00007 0.00009 0.00013 0.00010 0.00012 0.00010 0.00014 0.00030 0.00034 0.00008 0.00026 -0.00014 0.00004 0.00009 0.00011 0.00009 0.00004 0.00007 0.00005 0.00022 0.00027 0.00017 0.00022 0.00018 0.00019 0.00000 0.00001 -0.00032 -0.00033 -0.00039 -0.00040 -0.00020 -0.00029 -0.00014 -0.00022 0.00112 0.00107 0.00130 0.00113 0.00108 0.00131 0.00002 0.00012 0.00026 0.00010 0.00020 0.00034 -0.00003 0.00000 0.00002 -0.00010 0.00004 -0.00003 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00008 -0.00016 -0.00001 -0.00003 -0.00001 0.00004 -0.00008 0.00000 -0.00009 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00005 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00006 -0.00006 -0.00002 -0.00005 0.00002 0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00004 -0.00016 0.00013 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00005 0.00004 -0.00004 -0.00004 -0.00005 -0.00022 0.00027 0.00002 -0.00016 0.00016 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00009 -0.00016 0.00042 -0.00015 -0.00005 -0.00017 -0.00032 -0.00001 0.00037 -0.00004 0.00027 0.00018 -0.00040 0.00004 -0.00006 0.00003 0.00003 -0.00003 -0.00003 -0.00006 -0.00006 0.00004 0.00008 0.00008 0.00011 0.00008 0.00011 0.00009 0.00006 0.00006 0.00007 0.00004 0.00004 0.00012 0.00009 0.00009 -0.00015 -0.00017 -0.00015 -0.00021 -0.00023 -0.00021 -0.00018 -0.00020 -0.00019 -0.00009 -0.00051 -0.00009 -0.00051 0.00010 0.00043 0.00010 0.00043 -0.00010 -0.00003 -0.00014 -0.00007 -0.00018 -0.00022 -0.00018 -0.00014 -0.00018 -0.00014 0.00012 0.00005 0.00060 0.00054 0.00038 0.00022 -0.00015 -0.00031 -0.00008 -0.00007 -0.00012 0.00000 0.00001 -0.00004 0.00044 0.00070 0.00012 0.00039 0.00015 0.00072 0.00031 0.00088 -0.00056 -0.00116 -0.00086 -0.00146 -0.00203 -0.00299 -0.00174 -0.00270 0.00163 0.00139 0.00136 0.00223 0.00199 0.00196 0.00174 0.00209 0.00186 0.00268 0.00303 0.00280 2.40363 2.89063 2.92069 2.94282 2.94287 2.69166 2.63037 2.61010 2.84108 2.78898 2.66494 2.84996 2.08816 2.08718 2.09007 2.08702 2.08784 2.08997 2.70996 2.06992 2.68626 2.07225 2.09413 2.09421 2.08410 2.72022 2.84946 2.87883 2.08353 2.09277 2.09263 2.08470 2.08741 2.08805 2.88683 2.08121 2.08682 2.08796 1.77435 1.94168 1.94089 1.94334 1.94381 1.91652 1.90959 2.27840 2.09519 1.94016 2.11477 2.22826 1.90416 2.09370 2.28529 1.89652 2.24453 2.14213 1.92615 1.93848 1.93352 1.88818 1.88198 1.89389 1.93768 1.92621 1.93402 1.88703 1.89464 1.88262 2.10959 2.13436 2.03923 2.11249 2.09724 2.07343 1.94299 1.94266 1.96076 1.85655 1.87814 1.87790 2.08308 1.99259 2.20750 2.07213 2.03607 2.17427 1.96072 1.93731 1.93745 1.88008 1.88052 1.86372 1.91926 1.96473 1.95746 1.87278 1.87371 1.87152 2.08587 2.06194 2.13439 1.88330 1.95331 1.94418 1.91276 1.89142 1.87802 0.00192 -3.13971 -2.06844 1.07312 2.07247 -1.06916 -0.00202 3.13799 2.06715 -1.07602 -2.07049 1.06953 -1.10278 0.99124 3.09735 -3.06861 -0.97460 1.13151 1.05346 -3.13571 -1.02960 -0.99700 1.09509 -3.10386 0.96864 3.06074 -1.13822 3.12948 -1.06161 1.02262 -0.00125 -3.13404 3.14038 0.00758 -3.13216 0.01193 0.00939 -3.12970 0.00139 3.14101 -3.13850 0.00112 1.03055 -1.03755 3.13836 -2.11290 2.10218 -0.00509 -0.00009 -3.13985 3.13142 -0.00834 -0.01480 3.11851 3.13780 -0.01208 0.00491 -2.10135 2.11184 -3.13890 1.03802 -1.03198 -0.01909 3.12798 3.12013 -0.01598 0.00494 3.10783 -3.12848 -0.02559 0.01177 -3.08780 -3.13603 0.04758 0.28731 -2.80575 -2.84835 0.34177 -0.05925 2.02787 -2.14282 3.04112 -1.15495 0.95754 -0.17420 -2.28001 1.89986 2.91950 0.81369 -1.28963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.009975 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444749e-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 1 2 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 17 17 17 16 3 4 7 8 5 9 6 11 6 10 14 18 19 20 21 22 23 12 24 13 25 26 27 28 13 16 15 29 30 31 32 33 34 17 35 36 37 1.272 1.5297 1.5456 1.5573 1.5573 1.4244 1.3919 1.3812 1.5034 1.4759 1.4102 1.5081 1.105 1.1045 1.106 1.1044 1.1048 1.106 1.434 1.0954 1.4215 1.0966 1.1082 1.1082 1.1029 1.4395 1.5078 1.5235 1.1026 1.1075 1.1074 1.1032 1.1047 1.1049 1.5277 1.1013 1.1043 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 2 2 5 2 2 6 3 3 6 4 4 5 2 2 2 18 18 19 2 2 2 21 21 22 3 3 12 5 5 13 4 4 4 26 26 27 9 9 13 10 10 12 6 6 6 29 29 30 13 13 13 32 32 33 1 1 12 16 16 16 35 35 36 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 7 8 7 8 8 5 9 9 6 11 11 6 10 10 5 14 14 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 26 27 28 27 28 28 13 16 16 12 15 15 29 30 31 30 31 31 32 33 34 33 34 34 12 17 17 35 36 37 36 37 37 101.6638 111.2492 111.2044 111.3421 111.3761 109.8076 109.4105 130.5434 120.0461 111.1628 121.1682 127.6689 109.1001 119.9616 130.9356 108.6626 128.6018 122.7356 110.3588 111.0639 110.7791 108.1884 107.8302 108.5151 111.0196 110.3629 110.8089 108.1209 108.5567 107.8672 120.8684 122.2993 116.8322 121.0345 120.1628 118.8011 111.3243 111.3075 112.3403 106.3704 107.6116 107.5982 119.3545 114.1797 126.465 118.7235 116.6671 124.5674 112.3403 110.9981 111.009 107.7226 107.7469 106.7813 109.9606 112.5796 112.1301 107.3115 107.3587 107.24 119.5301 118.141 122.2703 107.9078 111.9008 111.383 109.6157 108.3684 107.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 7 7 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 9 9 2 2 5 5 2 2 11 11 2 2 2 6 6 6 3 3 10 10 3 3 6 6 4 4 4 5 5 5 3 3 24 24 5 5 25 25 9 9 16 16 9 9 13 13 10 10 10 12 12 12 1 1 1 12 12 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 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 6 6 6 6 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 5 9 5 9 5 9 6 11 6 11 6 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 10 6 10 12 24 12 24 5 14 5 14 26 27 28 26 27 28 4 14 4 14 13 25 13 25 29 30 31 29 30 31 13 16 13 16 12 15 12 15 10 15 10 15 1 17 1 17 32 33 34 32 33 34 35 36 37 35 36 0.1083 -179.8936 -118.5112 61.4869 118.7473 -61.2546 -0.1185 179.7892 118.4345 -61.6577 -118.6347 61.273 -63.1897 56.7903 177.4614 -175.8228 -55.8428 64.8283 60.3519 -179.6681 -58.997 -57.1156 62.7538 -177.8296 55.5111 175.3805 -65.2029 179.3165 -60.8141 58.6025 -0.0663 -179.5382 179.9354 0.4635 -179.4657 0.6587 0.5322 -179.3434 0.0852 179.9681 -179.815 0.0678 59.0561 -59.4347 179.8253 -121.0526 120.4566 -0.2835 -0.0118 -179.903 179.3825 -0.5087 -0.8696 178.6648 179.791 -0.6746 0.2863 -120.3945 121.006 -179.8456 59.4736 -59.1259 -1.1187 179.1799 178.7635 -0.938 0.2741 178.024 -179.2665 -1.5166 0.7066 -176.8515 -179.6321 2.8099 16.5779 -160.5865 -163.0985 19.7371 -3.4881 116.1089 -122.8525 174.1156 -66.2875 54.7511 -10.0807 -130.7546 108.7472 167.1214 46.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 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0.93308 0.88802 0.20536 0.23371 0.16266 0.51528 0.25959 0.51308 0.24890 0.51563 0.26242 0.51277 0.24600 0.51509 0.25781 0.51567 0.26430 0.52125 0.21719 0.52176 0.21845 0.51366 0.25040 0.51355 0.24916 0.51567 0.25588 0.51557 0.25506 0.51210 0.25047 0.51231 0.25233 0.51566 0.25044 0.51440 0.25582 0.51145 0.23481 0.50731 0.23818 0.51275 0.24939 0.50739 0.23904 -2.5764 -0.6342 -2.5162 3.6567 -102.4969 -94.2950 -106.7444 -3.8694 -10.5066 -2.6889 -1.3181 6.8838 -5.5657 -3.8694 -10.5066 -2.6889 -30.9664 -9.7600 4.8157 5.2949 -18.1961 -38.8744 -3.9119 -2.8110 0.8754 -11.3007 -4279.2018 -1456.5094 -428.1946 -41.0994 -136.1778 46.0926 2.7973 20.0820 5.3766 -930.0862 -813.3906 -329.7364 -40.7528 0.4701 -4.6164 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 0 208.17059999999992 AuxInfo=1/0/N:15,14,11,17,7,8,10,9,13,6,4,16,12,5,3,2,1/E:(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37O1CC3C3C3C3CCC3C3CC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s3;s5;s4;s9;s10s12;s6;s13;s1s12;s16;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244953 0.000000 4.138260 1.529659 0.000000 6.490879 1.545552 2.384221 0.000000 5.021628 2.411827 1.424382 2.321742 0.000000 6.379122 2.416152 2.362796 1.381200 1.475865 0.000000 5.562303 1.557327 2.547911 2.562408 3.516356 3.515604 0.000000 5.427384 1.557279 2.547189 2.562887 3.517756 3.517636 2.548332 0.000000 2.751545 2.654286 1.391904 3.762622 2.439596 3.679585 3.279152 3.276545 0.000000 4.853808 3.748762 2.454370 3.702881 1.410217 2.625692 4.748574 4.744283 2.825661 0.000000 7.859865 2.655978 3.832166 1.503427 3.792686 2.589582 3.215856 3.213091 5.175381 5.135682 0.000000 2.404582 3.933783 2.458073 4.768723 2.840876 4.298892 4.591581 4.596014 1.434049 2.461624 6.255619 0.000000 3.736100 4.366301 2.854562 4.746671 2.465055 3.887867 5.208718 5.207630 2.480405 1.421533 6.239923 1.439465 0.000000 7.635621 3.893468 3.799979 2.604123 2.619153 1.508145 4.892622 4.894382 5.029512 3.221839 3.240897 5.393049 4.637419 0.000000 4.434960 5.878512 4.374903 6.144778 3.824133 5.132463 6.706405 6.683229 3.912636 2.507142 7.611882 2.623287 1.523497 5.577792 0.000000 1.271965 5.124201 3.775658 6.151345 4.342036 5.788295 5.570660 5.581186 2.470097 3.893684 7.607147 1.507823 2.631640 6.900125 3.200851 0.000000 2.405144 6.504225 5.082366 7.401911 5.388061 6.859423 6.899718 7.069591 3.878244 4.614258 8.886048 2.658405 3.209318 7.791231 3.060416 1.527694 0.000000 4.912330 2.200843 2.829170 3.520180 4.056657 4.369385 1.105017 2.795796 3.078581 5.135136 4.251550 4.413903 5.303674 5.811550 6.777740 5.125274 6.478169 0.000000 5.814721 2.209423 2.789027 2.793323 3.462741 3.461577 1.104485 3.519856 3.517202 4.569815 3.490976 4.622305 5.075053 4.690253 6.496623 5.643664 6.818361 1.789657 0.000000 6.547321 2.206964 3.509692 2.861196 4.372383 4.059380 1.106025 2.791550 4.321167 5.687107 2.964088 5.666104 6.253367 5.315924 7.756821 6.634845 7.988310 1.786843 1.794162 0.000000 5.596825 2.208757 2.789900 2.790679 3.465698 3.462944 3.519423 1.104403 3.517120 4.563661 3.481383 4.634140 5.076271 4.690525 6.458651 5.666663 7.116355 3.815217 4.382504 3.808520 0.000000 4.751764 2.200723 2.824733 3.520145 4.053733 4.368537 2.799586 1.104844 3.071023 5.125848 4.251125 4.412986 5.296725 5.810423 6.748190 5.131502 6.656207 2.592374 3.816859 3.146608 1.788687 0.000000 6.428944 2.207259 3.509468 2.865284 4.375779 4.064990 2.788775 1.105970 4.317876 5.685574 2.965578 5.669081 6.253280 5.322321 7.737623 6.642027 8.135620 3.136176 3.808373 2.574939 1.794520 1.787079 0.000000 2.330413 2.980943 2.183254 4.354818 3.449451 4.545735 3.287217 3.274749 1.095369 3.920150 5.632630 2.162034 3.452560 5.971527 4.779599 2.577086 4.067534 2.737626 3.701644 4.254955 3.687367 2.718697 4.242301 0.000000 5.836641 4.588975 3.450181 4.221386 2.178361 2.932985 5.608678 5.595907 3.922138 1.096590 5.521756 3.452667 2.173769 2.979471 2.664044 4.794921 5.296770 6.104053 5.343414 6.478704 5.321087 6.086908 6.470415 5.016518 0.000000 8.142181 2.955459 4.252066 2.167962 4.391993 3.315164 2.937674 3.621302 5.515543 5.748010 1.108176 6.671503 6.772574 4.007130 8.179842 7.952384 9.229943 3.984946 3.104225 2.417239 4.160441 4.523817 3.224211 5.852890 6.193471 0.000000 8.078202 2.957840 4.250630 2.167788 4.388661 3.311959 3.631040 2.936836 5.513674 5.740199 1.108222 6.671069 6.767488 4.001776 8.161145 7.955671 9.316214 4.529398 4.175334 3.235228 3.090982 3.987585 2.425191 5.848979 6.178807 1.774397 0.000000 8.665447 3.591611 4.549496 2.176484 4.181982 2.767652 4.200911 4.201238 5.935144 5.390935 1.102860 6.870046 6.638427 2.858033 7.897594 8.293586 9.488116 5.268647 4.297251 3.984124 4.292376 5.269897 3.989620 6.514468 5.562531 1.784353 1.784239 0.000000 8.537075 4.282544 4.538279 2.789611 3.541288 2.180420 5.170726 5.174054 5.857557 4.299882 2.868114 6.371723 5.705644 1.102559 6.679502 7.877825 8.831112 6.185043 5.003480 5.372365 5.005346 6.186291 5.380895 6.718137 4.077799 3.614682 3.611479 2.154115 0.000000 7.759466 4.481079 4.200008 3.319362 2.934777 2.167477 5.677909 5.264627 5.310246 3.221845 3.997796 5.500351 4.602524 1.107459 5.363125 6.980024 7.807330 6.519689 5.583338 6.148019 4.834388 6.153537 5.769221 6.294365 2.778615 4.897950 4.557694 3.600224 1.784794 0.000000 7.823156 4.482817 4.199954 3.322515 2.932630 2.167555 5.265808 5.680464 5.309830 3.222854 4.004461 5.494774 4.599502 1.107381 5.378380 6.970865 7.696446 6.157897 4.837175 5.766197 5.583829 6.518984 6.155539 6.297723 2.792220 4.572584 4.899014 3.606072 1.785008 1.777896 0.000000 5.490969 6.238802 4.818203 6.234638 3.958510 5.059258 7.157613 7.099300 4.639689 2.549747 7.630379 3.508039 2.164590 5.201252 1.103153 4.272514 4.144841 7.380428 6.893670 8.157172 6.791598 7.316752 8.107387 5.604621 2.231188 8.263239 8.221664 7.762369 6.293258 4.864800 4.918840 0.000000 4.550616 6.445724 4.943414 6.781240 4.492610 5.806921 7.061434 7.361261 4.357309 3.237287 8.248637 3.019053 2.198564 6.261340 1.104653 3.283842 2.735371 7.059373 6.729445 8.141212 7.264402 7.358224 8.406027 5.127050 3.395382 8.706714 8.872650 8.554123 7.354265 6.168851 5.914204 1.778324 0.000000 4.293496 6.406974 4.903573 6.779485 4.502558 5.833649 7.322028 6.993554 4.278191 3.273650 8.250208 2.941146 2.193228 6.326020 1.104946 3.165887 2.897202 7.302510 7.243446 8.367578 6.665677 6.960891 8.079318 5.019329 3.472419 8.877051 8.685440 8.577250 7.417026 5.988780 6.251895 1.779098 1.778950 0.000000 2.474692 7.198906 5.864451 8.226176 6.332925 7.795653 7.460455 7.665598 4.563242 5.660468 9.684140 3.530565 4.269915 8.801584 4.148778 2.140430 1.101323 6.899335 7.419387 8.523272 7.776076 7.119140 8.703194 4.510395 6.382902 9.967100 10.072804 10.352905 9.820812 8.850896 8.723749 5.223528 3.755675 3.899275 0.000000 3.202700 6.622322 5.190350 7.397699 5.337427 6.768129 6.907055 7.407310 4.133126 4.480600 8.874247 2.899685 3.161631 7.597834 2.882243 2.193580 1.104281 6.568238 6.649489 8.009753 7.523189 7.095511 8.448462 4.458788 5.060657 9.159526 9.424456 9.411932 8.643085 7.687926 7.351483 3.880092 2.210410 3.052681 1.802473 0.000000 3.075962 6.995827 5.520168 7.774979 5.642064 7.107777 7.587250 7.485508 4.411970 4.694142 9.273962 3.073530 3.285337 7.912301 2.737684 2.187593 1.104917 7.248703 7.544396 8.671553 7.372514 7.134223 8.580789 4.725168 5.229296 9.729085 9.670490 9.805100 8.982639 7.774629 7.838645 3.745456 2.559726 2.223514 1.789047 1.782808 0.000000 0.8266035 0.3069435 0.2378061 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9319 LenP2D= 30589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.561889485992 -695.644893555459 -0.083004069467 -695.845881611714 -0.200988056255 -694.663902810543 1.181978801172 -695.832698738257 -1.168795927714 -695.966712385503 -0.134013647246 -695.970586814558 -0.003874429055 -695.971424316765 -0.000837502207 -695.971518780577 -0.000094463812 -695.971527083304 -0.000008302726 -695.971478414183 0.000048669121 -695.971478231927 0.000000182256 -695.971478869053 -0.000000637126 -695.971479004860 -0.000000135807 -695.971479043355 -0.000000038496 -695.971479045045 -0.000000001690 -695.971479045228 -0.000000000182 -695.971479045246 -0.000000000018 -695.971479045255 -0.000000000009 -695.971479045 19 6.933980361502e+02 -4.016778335850e+03 1.427971614127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 983040000 MDV= 737453467 LenX= 737453467 LenY= 737408926 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01365263e+00 -2.49494506e-01 -9.89933919e-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 8 6 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 0.011512494 0.005312946 0.025722191 0.001414604 -0.008124748 0.000147303 0.000249723 0.011130019 0.000242322 -0.021467993 0.018396815 -0.000020027 -0.007564826 -0.004691744 -0.000134094 0.011908596 -0.009535141 -0.000065852 -0.001838090 0.003212909 -0.006269671 -0.002103387 0.003061086 0.006226928 -0.010783994 0.007516870 -0.000504631 -0.002079584 -0.003346856 -0.000012052 0.002629961 -0.003071821 -0.000101968 -0.010456806 -0.003956321 -0.004325842 0.005230996 -0.015447049 -0.000178371 -0.006309745 -0.000789377 -0.000013116 0.005552080 -0.004580271 0.001499112 0.024331913 0.006679295 -0.009819013 -0.013719188 -0.005827148 -0.004768930 0.004359644 0.004221883 0.001324952 0.000622415 -0.003965539 -0.003667480 -0.006330297 0.003152769 0.000504619 0.000714934 -0.003951215 0.003515843 0.004459934 0.004192201 -0.000951251 -0.006390820 0.003164097 -0.000598089 0.002399218 0.006985057 0.000356420 0.001035169 -0.006734524 0.000168060 -0.004262554 0.006448025 -0.005253551 -0.004333620 0.006326199 0.005336797 -0.002836553 -0.006378929 -0.000088933 -0.006935713 0.000031644 -0.000060088 0.003179192 -0.005656287 0.004671236 0.003334585 -0.005618091 -0.004790764 -0.002276699 -0.004237958 -0.000479365 0.008091816 -0.000156671 -0.004266731 0.007308741 0.000870530 0.003119571 0.005291664 0.006060899 0.000042884 -0.001955455 -0.000555748 -0.006894989 0.008017645 -0.000137807 0.000386572 0.025722191 0.006717564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.990479634658 -695.990558913666 -0.000079279008 -695.990559314819 -0.000000401153 -695.990487003264 0.000072311555 -695.990485925857 0.000001077407 -695.990487754782 -0.000001828925 -695.990487833363 -0.000000078581 -695.990487910146 -0.000000076783 -695.990487914908 -0.000000004762 -695.990487915065 -0.000000000156 -695.990487915115 -0.000000000051 -695.990487915112 0.000000000003 -695.990487915 12 6.923167080794e+02 -3.980376533164e+03 1.410448114678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 983040000 MDV= 737453467 LenX= 737453467 LenY= 737408926 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737338 -9.978622 -9.924087 -9.922186 -9.910506 -9.910488 -9.909770 -9.909592 -9.901518 -9.901105 -9.898863 -9.896793 -9.896295 -9.896059 -9.891232 -9.888673 -9.887956 -0.931869 -0.806028 -0.759548 -0.713735 -0.697238 -0.679413 -0.662770 -0.649328 -0.629931 -0.618179 -0.605220 -0.551871 -0.535157 -0.515718 -0.476524 -0.460217 -0.433799 -0.420226 -0.407361 -0.396633 -0.391890 -0.388322 -0.383846 -0.371726 -0.370617 -0.367211 -0.366204 -0.365350 -0.358540 -0.348078 -0.344307 -0.335674 -0.333952 -0.327373 -0.319431 -0.315827 -0.305393 -0.295653 -0.291365 -0.281275 -0.275061 -0.244632 -0.215956 -0.189965 -0.186347 -0.083539 -0.031875 -0.027927 0.026831 0.066771 0.078716 0.088193 0.103031 0.105496 0.111520 0.115028 0.119139 0.122000 0.126778 0.131684 0.134785 0.141417 0.150781 0.152423 0.153757 0.155740 0.158481 0.159972 0.169604 0.175502 0.176790 0.189179 0.190666 0.199347 0.201209 0.210025 0.215392 0.226829 0.240417 0.242090 0.244948 0.246602 0.253724 0.257565 0.260302 0.270256 0.281931 0.284448 0.288985 0.300043 0.305443 0.309303 0.319035 0.331733 0.336780 0.339110 0.341604 0.360566 0.362024 0.362530 0.369922 0.384207 0.390006 0.402909 0.405592 0.412154 0.427395 0.431906 0.440318 0.442066 0.455182 0.458482 0.469344 0.473239 0.484404 0.486000 0.505737 0.512435 0.513430 0.523860 0.543488 0.552409 0.566443 0.592086 0.612500 0.619341 0.628498 0.630285 0.633038 0.670595 0.704633 0.717247 0.756206 0.770160 0.786494 0.820242 0.835718 0.857069 0.882147 0.895461 0.903517 0.925492 0.939452 0.948592 0.953434 0.983357 1.018629 1.023811 1.036956 1.041720 1.049851 1.055549 1.068373 1.076437 1.088982 1.096812 1.108060 1.134784 1.143922 1.153293 1.169846 1.182812 1.190563 1.195675 1.199113 1.220317 1.251138 1.261447 1.279554 1.295560 1.324084 1.364943 1.392313 1.412194 1.451927 1.693346 22.318736 22.486083 22.547815 22.596110 22.603349 22.608881 22.629791 22.630679 22.639464 22.657531 22.666563 22.719509 22.738962 22.775547 22.821842 22.833192 41.558258 29.117312 15.956590 15.955908 15.958101 15.954180 15.954703 15.954449 15.951958 15.953157 15.950994 15.952718 15.955546 15.955499 15.955917 15.954518 15.956665 15.956660 2.603494 1.440678 1.479555 1.460540 1.464578 1.603449 1.431348 1.445661 1.422425 1.343847 1.524296 1.536795 1.544472 1.465588 1.330821 1.507644 1.222256 1.235664 1.284242 0.940192 0.976527 1.144075 1.264943 1.213363 1.054575 1.004396 0.993026 1.082971 1.197858 1.695646 1.126972 1.109945 1.295527 1.318167 1.179033 1.506412 1.304153 1.540676 1.389474 1.416856 1.467428 1.306503 1.217444 2.019687 1.650274 1.718179 1.451275 1.687678 1.597826 1.021026 1.101839 1.053858 1.137630 1.531346 1.095214 1.024786 1.139716 1.046208 1.045811 1.006176 0.965539 1.177333 1.148389 1.087056 1.094695 0.932238 1.184895 1.254163 1.158277 1.243412 1.182466 1.245641 1.281945 1.120908 1.022931 1.173767 1.636102 1.335967 0.992391 1.582325 1.139053 1.553372 1.553660 1.409973 1.577762 1.945589 1.088072 1.692284 1.259498 1.085325 1.565082 1.960476 1.613734 1.473083 2.232580 1.586520 1.462821 1.784614 1.690312 1.985214 1.534024 2.202647 2.385927 2.077998 2.100279 1.964715 2.011270 2.033476 2.031961 1.838843 2.607824 2.211541 1.939346 1.740901 2.435827 2.576189 2.723903 1.803447 1.589016 1.692416 2.119883 1.635322 1.784408 2.357310 2.731813 2.954869 2.208502 2.158982 1.931956 2.742345 2.267018 2.390761 2.573079 2.447815 2.402727 2.384845 2.325332 2.861612 2.647597 2.809819 2.903559 2.887507 2.740118 2.696398 3.187498 2.994701 2.833575 2.720607 2.526724 2.807529 2.760314 2.852132 2.788063 2.570386 2.833852 2.669716 2.723278 2.598194 2.751683 2.973727 2.568132 2.734321 2.609535 2.901743 2.807431 2.818965 3.072869 2.573644 2.977659 2.699141 2.611175 2.895949 3.058588 3.109953 3.056103 5.080686 57.413703 57.416737 57.411950 57.401598 57.400593 57.398346 57.397832 57.393493 57.390197 57.404382 57.389800 57.410345 57.397784 57.398336 57.396956 57.389611 105.844391 6.923167080794D+02 PT11855.300S Tue Jan 9 07:30:46 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 O C 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 -0.182834 0.017505 0.355001 0.262433 0.211626 0.055947 -0.760976 -0.757161 -0.638906 -0.672165 -0.862226 0.283066 0.348849 -0.806395 -0.849899 -0.013908 -0.751931 0.225128 0.238017 0.221950 0.241233 0.227094 0.220030 0.261559 0.259787 0.235931 0.237292 0.228445 0.229373 0.237426 0.235357 0.233896 0.229778 0.253738 0.254508 0.237856 0.253575 0.00000 -9.91049 -9.90977 -9.90959 -9.90152 -9.90111 -9.89886 -9.89679 -9.89630 -9.89606 -9.89123 -9.88867 -9.88796 -0.93187 -0.80603 -0.75955 -0.71374 -0.69724 -0.67941 -0.66277 -0.64933 -0.62993 -0.61818 -0.60522 -0.55187 -0.53516 -0.51572 -0.47652 -0.46022 -0.43380 -0.42023 -0.40736 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85916 0.97444 0.87350 1.32665 1.04657 0.99093 0.45414 0.22977 0.35798 1.17435 0.81381 0.72098 0.58175 0.85485 0.87279 0.85734 0.11335 -0.00883 0.01832 1.17435 0.81362 0.75030 0.44088 0.91984 0.91006 0.77043 -0.08562 -0.26033 0.21409 1.17446 0.81382 0.75157 0.44146 0.89341 0.90127 0.74897 -0.06981 -0.11377 0.20095 1.17439 0.81368 0.75669 0.47131 0.92151 0.92659 0.75233 -0.03924 -0.19900 0.21106 1.17439 0.81384 0.74972 0.41162 0.89193 0.90861 0.78447 0.00759 -0.05127 0.23260 1.17427 0.81427 0.72439 0.71274 0.92109 0.89619 0.88068 0.22691 0.21022 0.17431 1.17427 0.81427 0.72429 0.71320 0.92342 0.90232 0.87275 0.22809 0.21950 0.16239 1.17435 0.81384 0.74760 0.60963 0.91994 0.96078 0.73971 0.15346 0.26934 0.22361 1.17434 0.81389 0.74483 0.58256 0.91119 0.93366 0.78353 0.18309 0.24003 0.27457 1.17416 0.81429 0.72024 0.73532 0.88480 0.93473 0.92210 0.17514 0.26349 0.22937 1.17436 0.81388 0.74530 0.49852 0.89406 0.90324 0.80241 -0.03374 -0.19513 0.23997 1.17443 0.81384 0.75400 0.43571 0.90978 0.90325 0.74624 -0.07397 -0.25502 0.20339 1.17417 0.81430 0.72145 0.71445 0.92754 0.88604 0.92339 0.24125 0.17925 0.21888 1.17419 0.81427 0.72244 0.74748 0.90860 0.90048 0.92308 0.20053 0.21990 0.22373 1.17466 0.81375 0.78927 0.38694 0.91519 0.83990 0.68996 0.07176 0.06777 0.16113 1.17421 0.81423 0.72741 0.72184 0.88455 0.93908 0.90928 0.18415 0.21215 0.20240 0.51087 0.25982 0.50999 0.25611 0.51161 0.27451 0.50993 0.25543 0.51081 0.25826 0.51164 0.27479 0.50991 0.19904 0.51730 0.23931 0.50737 0.25645 0.50725 0.25574 0.51134 0.26207 0.51176 0.26205 0.50739 0.25912 0.50743 0.25912 0.51328 0.24856 0.51035 0.26022 0.50953 0.26360 0.50594 0.23775 0.50734 0.26529 0.50653 0.26130 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 O C 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 -0.245693 0.001302 0.352372 0.257679 0.210674 0.076511 -0.735057 -0.734507 -0.612249 -0.641705 -0.853624 0.157139 0.388337 -0.800713 -0.834709 0.089665 -0.769303 0.229304 0.233903 0.213885 0.234644 0.230924 0.213572 0.291048 0.243389 0.236177 0.237004 0.226589 0.226192 0.233490 0.233446 0.238151 0.229430 0.226875 0.256310 0.227373 0.232178 0.00000 -9.82427577e-01 -1.25474730e+00 -2.69861244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4971 -3.1892 -0.6859 4.1082 -93.7458 -103.5872 -104.1824 -12.3443 -3.4786 -0.8310 6.7593 -3.0821 -3.6773 -12.3443 -3.4786 -0.8310 14.7569 -62.0588 33.6806 -24.2131 -46.7300 1.1816 12.6335 -9.2302 8.3698 -4.4562 -4223.9911 -1652.5700 -348.8751 -107.5404 98.4478 -66.5191 -28.4794 138.4130 -23.7558 -1083.7836 -791.3298 -337.7625 -24.9816 38.2304 -1.0250 0 -695.9904879 6.909E-9 2.1E-5 5.0253907,-2.2914322,-2.7339585,-9.1776883,-2.5862839,-0.6178168 C01 [X(C16H20O1)] -0.9824276 -1.2547473 -0.2698612 @ -0.000044218 -0.000061092 0.000018062 0.000008566 0.000004170 -0.000049571 -0.000045434 -0.000016134 0.000006492 -0.000005774 0.000007779 0.000014803 -0.000002926 0.000011575 0.000032318 0.000011619 -0.000006075 -0.000012284 0.000003672 -0.000006426 0.000033257 -0.000007247 0.000007485 0.000013469 0.000081181 0.000032263 -0.000023763 0.000026280 -0.000006988 -0.000028453 -0.000001807 0.000010275 -0.000003902 -0.000017402 -0.000035421 0.000014228 -0.000000025 0.000003177 -0.000003302 0.000007708 0.000000119 0.000004815 -0.000025746 0.000060630 0.000001020 0.000041940 0.000063964 -0.000049321 -0.000041172 -0.000013699 0.000047067 -0.000004749 -0.000007087 -0.000001846 -0.000002355 0.000008064 -0.000001982 0.000007115 -0.000000081 -0.000004384 -0.000001214 0.000003618 0.000000759 -0.000004112 -0.000006654 0.000004156 0.000008657 -0.000001120 0.000005059 -0.000021966 -0.000006567 0.000013364 0.000003276 0.000005061 0.000009341 -0.000000631 -0.000007660 0.000003944 0.000002421 -0.000008547 -0.000005233 -0.000004562 0.000011207 0.000001409 0.000007773 -0.000002354 -0.000001531 -0.000008723 0.000005671 -0.000007063 -0.000005868 0.000006390 0.000002830 0.000005856 -0.000020242 -0.000009734 -0.000022589 -0.000007118 0.000024578 0.000012933 -0.000024535 -0.000013924 -0.000003530 -0.000005284 -0.000014986 0.000033996 0.000004284 -0.000008915 0.000009060 -0.000002643 -0.000010776 208.17059999999992 AuxInfo=1/0/N:15,14,11,17,7,8,10,9,13,6,4,16,12,5,3,2,1/E:(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37O1CC3C3C3C3CCC3C3CC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s3;s5;s4;s9;s10s12;s6;s13;s1s12;s16;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000226412 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:15,14,11,17,7,8,10,9,13,6,4,16,12,5,3,2,1/E:(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37O1CC3C3C3C3CCC3C3CC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s3;s5;s4;s9;s10s12;s6;s13;s1s12;s16;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11936.inp" -scrdir="/scratch/" chk=000226412-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 000226412 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 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000027 0.045423 0.009658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.6212515358 210 488 210 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 37 37 37 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 0 208.17059999999992 AuxInfo=1/0/N:15,14,11,17,7,8,10,9,13,6,4,16,12,5,3,2,1/E:(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37O1CC3C3C3C3CCC3C3CC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s3;s5;s4;s9;s10s12;s6;s13;s1s12;s16;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244953 0.000000 4.138260 1.529659 0.000000 6.490879 1.545552 2.384221 0.000000 5.021627 2.411827 1.424382 2.321741 0.000000 6.379122 2.416152 2.362796 1.381199 1.475865 0.000000 5.562303 1.557327 2.547910 2.562408 3.516356 3.515604 0.000000 5.427384 1.557278 2.547188 2.562887 3.517756 3.517636 2.548332 0.000000 2.751546 2.654286 1.391904 3.762622 2.439595 3.679584 3.279152 3.276544 0.000000 4.853808 3.748762 2.454369 3.702880 1.410217 2.625692 4.748573 4.744282 2.825660 0.000000 7.859866 2.655979 3.832167 1.503428 3.792686 2.589582 3.215857 3.213092 5.175381 5.135682 0.000000 2.404582 3.933782 2.458072 4.768723 2.840875 4.298891 4.591581 4.596013 1.434049 2.461624 6.255619 0.000000 3.736099 4.366302 2.854563 4.746671 2.465056 3.887868 5.208718 5.207630 2.480405 1.421533 6.239924 1.439464 0.000000 7.635622 3.893469 3.799980 2.604123 2.619153 1.508146 4.892622 4.894383 5.029512 3.221839 3.240897 5.393049 4.637420 0.000000 4.434959 5.878512 4.374903 6.144778 3.824133 5.132463 6.706405 6.683229 3.912635 2.507142 7.611882 2.623286 1.523497 5.577793 0.000000 1.271965 5.124202 3.775658 6.151346 4.342036 5.788295 5.570660 5.581186 2.470098 3.893685 7.607148 1.507824 2.631641 6.900126 3.200851 0.000000 2.405143 6.504225 5.082366 7.401911 5.388060 6.859423 6.899718 7.069590 3.878244 4.614258 8.886048 2.658406 3.209317 7.791232 3.060415 1.527694 0.000000 4.912331 2.200842 2.829170 3.520180 4.056657 4.369384 1.105017 2.795796 3.078582 5.135136 4.251550 4.413903 5.303674 5.811551 6.777740 5.125275 6.478170 0.000000 5.814721 2.209423 2.789027 2.793323 3.462741 3.461577 1.104484 3.519855 3.517201 4.569815 3.490976 4.622305 5.075054 4.690254 6.496623 5.643664 6.818361 1.789656 0.000000 6.547322 2.206964 3.509693 2.861197 4.372383 4.059380 1.106025 2.791551 4.321167 5.687107 2.964089 5.666104 6.253367 5.315925 7.756821 6.634845 7.988310 1.786843 1.794162 0.000000 5.596825 2.208757 2.789900 2.790679 3.465698 3.462944 3.519423 1.104402 3.517120 4.563661 3.481384 4.634140 5.076272 4.690525 6.458651 5.666664 7.116356 3.815217 4.382503 3.808520 0.000000 4.751764 2.200723 2.824733 3.520145 4.053733 4.368537 2.799586 1.104844 3.071023 5.125848 4.251126 4.412986 5.296725 5.810424 6.748190 5.131503 6.656207 2.592374 3.816859 3.146609 1.788687 0.000000 6.428944 2.207259 3.509467 2.865284 4.375778 4.064990 2.788775 1.105971 4.317876 5.685574 2.965578 5.669081 6.253280 5.322322 7.737623 6.642027 8.135620 3.136176 3.808373 2.574939 1.794519 1.787080 0.000000 2.330413 2.980944 2.183254 4.354818 3.449451 4.545735 3.287217 3.274749 1.095369 3.920150 5.632631 2.162034 3.452559 5.971527 4.779598 2.577086 4.067534 2.737628 3.701645 4.254956 3.687367 2.718697 4.242302 0.000000 5.836641 4.588975 3.450181 4.221386 2.178361 2.932985 5.608677 5.595907 3.922138 1.096590 5.521756 3.452667 2.173769 2.979471 2.664044 4.794922 5.296770 6.104053 5.343414 6.478704 5.321088 6.086908 6.470415 5.016518 0.000000 8.142181 2.955459 4.252066 2.167962 4.391992 3.315163 2.937674 3.621302 5.515542 5.748010 1.108175 6.671503 6.772574 4.007130 8.179841 7.952385 9.229943 3.984945 3.104225 2.417239 4.160441 4.523817 3.224211 5.852890 6.193470 0.000000 8.078202 2.957840 4.250630 2.167789 4.388661 3.311959 3.631041 2.936837 5.513674 5.740198 1.108223 6.671069 6.767489 4.001776 8.161145 7.955672 9.316215 4.529398 4.175334 3.235229 3.090982 3.987586 2.425191 5.848980 6.178807 1.774397 0.000000 8.665447 3.591610 4.549496 2.176483 4.181982 2.767652 4.200911 4.201238 5.935143 5.390935 1.102859 6.870046 6.638427 2.858033 7.897594 8.293587 9.488116 5.268646 4.297251 3.984124 4.292375 5.269896 3.989619 6.514468 5.562531 1.784353 1.784238 0.000000 8.537075 4.282544 4.538279 2.789611 3.541288 2.180421 5.170726 5.174054 5.857557 4.299882 2.868114 6.371723 5.705644 1.102559 6.679502 7.877826 8.831112 6.185043 5.003481 5.372366 5.005346 6.186292 5.380895 6.718137 4.077799 3.614682 3.611479 2.154115 0.000000 7.759466 4.481079 4.200008 3.319361 2.934777 2.167478 5.677908 5.264627 5.310246 3.221845 3.997796 5.500350 4.602525 1.107458 5.363125 6.980024 7.807330 6.519689 5.583338 6.148019 4.834389 6.153537 5.769220 6.294365 2.778614 4.897950 4.557693 3.600223 1.784794 0.000000 7.823156 4.482817 4.199954 3.322515 2.932630 2.167555 5.265808 5.680463 5.309829 3.222854 4.004461 5.494773 4.599502 1.107381 5.378380 6.970865 7.696446 6.157897 4.837175 5.766198 5.583829 6.518984 6.155539 6.297723 2.792219 4.572584 4.899014 3.606073 1.785008 1.777896 0.000000 5.490969 6.238802 4.818204 6.234638 3.958510 5.059258 7.157613 7.099300 4.639689 2.549748 7.630380 3.508039 2.164590 5.201253 1.103154 4.272515 4.144840 7.380428 6.893671 8.157173 6.791599 7.316752 8.107387 5.604621 2.231189 8.263238 8.221664 7.762369 6.293259 4.864801 4.918840 0.000000 4.550616 6.445724 4.943413 6.781240 4.492610 5.806921 7.061434 7.361260 4.357309 3.237287 8.248637 3.019052 2.198563 6.261340 1.104652 3.283842 2.735370 7.059372 6.729445 8.141212 7.264402 7.358223 8.406027 5.127049 3.395382 8.706713 8.872650 8.554122 7.354265 6.168851 5.914204 1.778324 0.000000 4.293496 6.406974 4.903573 6.779485 4.502558 5.833650 7.322028 6.993554 4.278192 3.273650 8.250208 2.941146 2.193228 6.326020 1.104946 3.165888 2.897202 7.302511 7.243447 8.367579 6.665677 6.960891 8.079318 5.019328 3.472419 8.877050 8.685440 8.577250 7.417027 5.988780 6.251894 1.779098 1.778949 0.000000 2.474692 7.198907 5.864451 8.226176 6.332925 7.795653 7.460456 7.665598 4.563242 5.660468 9.684141 3.530566 4.269915 8.801585 4.148778 2.140430 1.101323 6.899335 7.419387 8.523272 7.776077 7.119141 8.703195 4.510395 6.382903 9.967100 10.072805 10.352905 9.820812 8.850896 8.723749 5.223528 3.755675 3.899276 0.000000 3.202700 6.622323 5.190350 7.397699 5.337427 6.768129 6.907055 7.407310 4.133127 4.480601 8.874248 2.899686 3.161631 7.597835 2.882243 2.193580 1.104282 6.568239 6.649490 8.009753 7.523190 7.095511 8.448462 4.458788 5.060658 9.159526 9.424457 9.411932 8.643086 7.687926 7.351483 3.880092 2.210410 3.052681 1.802473 0.000000 3.075961 6.995827 5.520168 7.774979 5.642064 7.107777 7.587250 7.485507 4.411970 4.694142 9.273962 3.073530 3.285336 7.912301 2.737684 2.187593 1.104917 7.248703 7.544396 8.671553 7.372515 7.134222 8.580789 4.725167 5.229296 9.729084 9.670491 9.805099 8.982639 7.774629 7.838644 3.745456 2.559726 2.223514 1.789048 1.782808 0.000000 C16H20O 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 0 208.17059999999992 AuxInfo=1/0/N:15,14,11,17,7,8,10,9,13,6,4,16,12,5,3,2,1/E:(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37O1CC3C3C3C3CCC3C3CC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s3;s5;s4;s9;s10s12;s6;s13;s1s12;s16;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8266036 0.3069434 0.2378061 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= 10153 NPrTT= 51138 LenC2= 9319 LenP2D= 30589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.606462741838 -695.741209014961 -0.134746273123 -695.841208471485 -0.099999456525 -693.521124806055 2.320083665430 -695.683437437710 -2.162312631655 -695.961322838274 -0.277885400564 -695.982164829121 -0.020841990848 -695.989993971898 -0.007829142777 -695.990551192280 -0.000557220382 -695.990564709177 -0.000013516897 -695.990572702705 -0.000007993528 -695.990501450521 0.000071252184 -695.990501927088 -0.000000476567 -695.990501679295 0.000000247793 -695.990502050500 -0.000000371204 -695.990502064506 -0.000000014006 -695.990502065534 -0.000000001028 -695.990502065756 -0.000000000222 -695.990502065755 0.000000000001 -695.990502065758 -0.000000000003 -695.990502066 20 6.923166490676e+02 -3.980376499043e+03 1.410448096374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140754. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 7.03D+02 1.86D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 2.03D+02 2.60D+00. 111 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 6.32D-01 5.34D-02. 111 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 1.43D-04 9.20D-04. 60 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.22D-08 1.11D-05. 6 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 1.21D-12 8.14D-08. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 1.80D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 512 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.822 2.779 190.993 -0.234 0.952 106.689 487.089 -7.176 395.505 -5.909 8.153 175.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2770.800S Tue Jan 9 07:42:30 2018 -18.73734 -9.97862 -9.92410 -9.92219 -9.91051 -9.91049 -9.90977 -9.90959 -9.90152 -9.90110 -9.89886 -9.89679 -9.89630 -9.89606 -9.89123 -9.88868 -9.88796 -0.93187 -0.80603 -0.75955 -0.71374 -0.69724 -0.67941 -0.66277 -0.64933 -0.62993 -0.61818 -0.60522 -0.55187 -0.53516 -0.51572 -0.47652 -0.46022 -0.43380 -0.42023 -0.40736 -0.39663 -0.39189 -0.38832 -0.38385 -0.37173 -0.37062 -0.36721 -0.36621 -0.36535 -0.35854 -0.34808 -0.34431 -0.33567 -0.33395 -0.32737 -0.31943 -0.31583 -0.30539 -0.29565 -0.29137 -0.28128 -0.27506 -0.24463 -0.21596 -0.18996 -0.18635 -0.08354 -0.03188 -0.02793 0.02683 0.06677 0.07872 0.08819 0.10303 0.10550 0.11152 0.11504 0.11914 0.12200 0.12678 0.13169 0.13479 0.14141 0.15078 0.15242 0.15376 0.15575 0.15848 0.15997 0.16961 0.17550 0.17679 0.18918 0.19066 0.19935 0.20121 0.21003 0.21539 0.22683 0.24042 0.24209 0.24494 0.24661 0.25372 0.25755 0.26030 0.27026 0.28192 0.28444 0.28897 0.30003 0.30545 0.30930 0.31903 0.33174 0.33678 0.33912 0.34158 0.36056 0.36202 0.36253 0.36991 0.38421 0.39001 0.40290 0.40559 0.41214 0.42740 0.43190 0.44033 0.44207 0.45518 0.45849 0.46934 0.47321 0.48440 0.48600 0.50572 0.51247 0.51341 0.52387 0.54347 0.55243 0.56644 0.59208 0.61249 0.61934 0.62848 0.63028 0.63303 0.67059 0.70462 0.71724 0.75622 0.77016 0.78648 0.82024 0.83572 0.85707 0.88214 0.89547 0.90351 0.92549 0.93945 0.94860 0.95343 0.98335 1.01863 1.02382 1.03696 1.04171 1.04985 1.05556 1.06838 1.07644 1.08899 1.09681 1.10806 1.13478 1.14392 1.15329 1.16985 1.18282 1.19056 1.19566 1.19912 1.22031 1.25114 1.26145 1.27955 1.29557 1.32408 1.36495 1.39232 1.41220 1.45192 1.69334 22.31874 22.48608 22.54781 22.59611 22.60335 22.60888 22.62979 22.63068 22.63946 22.65753 22.66656 22.71951 22.73896 22.77554 22.82184 22.83319 41.55826 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 O C 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 -0.245690 0.001361 0.352381 0.257682 0.210636 0.076519 -0.735086 -0.734536 -0.612310 -0.641670 -0.853630 0.157159 0.388219 -0.800703 -0.834671 0.089670 -0.769287 0.229311 0.233904 0.213891 0.234647 0.230922 0.213571 0.291106 0.243380 0.236187 0.236998 0.226583 0.226192 0.233483 0.233457 0.238144 0.229441 0.226883 0.256302 0.227374 0.232179 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 17 O C C C C C C C C C C C C C C C C -0.245690 0.001361 0.352381 0.257682 0.210636 0.076519 -0.057980 -0.055396 -0.321204 -0.398290 -0.153862 0.157159 0.388219 -0.107571 -0.140203 0.089670 -0.053431 0.00000 -9.70654352e-01 1.26172197e+00 2.80107834e-01 2.67821656e+02 2.77861663e+00 1.90993430e+02 -2.33733610e-01 9.52439502e-01 1.06689116e+02 -11.8235 -5.0258 -0.0007 -0.0004 0.0008 3.4672 34.7200 50.2463 84.6075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6768 50.2112 84.6019 95.0882 121.8810 132.1309 141.1751 149.4783 182.4913 212.5744 214.3736 232.7794 240.3863 256.9439 268.2609 270.4168 282.6912 312.2228 323.9969 341.7107 391.0974 398.0083 429.6062 466.7840 501.5538 540.0776 546.4171 562.1396 602.0575 624.1412 639.4750 677.0564 685.5313 710.4848 778.5336 812.8170 875.1330 888.7518 935.6430 941.4139 945.8877 958.3667 985.7660 995.1512 1004.4540 1017.8636 1027.8875 1042.0699 1048.1719 1073.1968 1092.6196 1103.0798 1137.8074 1154.9912 1178.9662 1221.1037 1236.4476 1258.9558 1275.6683 1335.5912 1366.2809 1369.5311 1385.4455 1394.2130 1396.4221 1400.7957 1402.6939 1406.8450 1439.7550 1455.5473 1456.4716 1463.3920 1464.8507 1467.3727 1471.8179 1473.9072 1474.1997 1480.8497 1485.2312 1487.2182 1490.6058 1553.5085 1573.5613 1626.7173 1635.9144 2960.9208 2969.2358 2975.4789 2978.3459 2984.7567 2991.4414 3025.6692 3039.5633 3067.8051 3069.2877 3073.9526 3080.7862 3081.4350 3082.7038 3083.0663 3086.7005 3087.2799 3117.5272 3121.8355 3140.1697 3.6244 3.8183 3.0207 3.0791 1.0810 1.0730 3.5474 1.1017 2.2019 2.4963 2.7511 3.3128 1.1765 1.4379 1.5406 1.1755 2.5475 2.6921 3.0344 3.5365 3.7219 3.5108 4.2424 3.3492 4.3206 3.8113 3.4344 3.2922 3.2817 3.4911 3.2684 4.2311 3.8448 5.0719 3.3555 2.3929 3.2973 1.4421 1.4880 1.8770 1.4566 1.8318 1.8589 1.2917 1.4364 1.7386 1.4546 1.6259 1.6168 2.6969 1.9580 1.9479 4.1315 2.3669 4.2300 3.8396 2.7750 1.3620 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