Gaussian 09 GINC-KIMIK2028 CBGUSER 000233466 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,14.3,16.1/rA:30OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9494.inp" -scrdir="/scratch/" chk=000233466.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 000233466 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 11 27 11 5 7 8 17 6 7 9 18 6 10 19 11 20 21 22 9 23 24 12 13 14 25 15 26 16 28 16 29 30 1.3816 0.9934 1.2076 1.5714 1.5651 1.5317 1.0928 1.5706 1.562 1.5312 1.0927 1.5752 1.5057 1.1196 1.5023 1.1168 1.0984 1.0959 1.3458 1.071 1.0703 1.4064 1.4018 1.3956 1.0924 1.3989 1.088 1.3993 1.089 1.3968 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 21 3 3 9 4 4 8 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 7 8 17 8 17 17 7 9 18 9 18 18 6 10 19 10 19 19 5 11 20 11 20 20 4 21 22 21 22 22 9 23 23 8 24 24 12 13 13 2 6 6 14 25 25 15 26 26 16 28 28 16 29 29 15 30 30 112.9495 100.1243 107.6591 114.2985 99.9581 116.5529 116.1798 101.1466 104.6942 114.8904 100.1814 116.9663 116.6787 101.9607 116.6905 107.6183 113.3652 109.9371 107.0553 103.5419 111.7588 110.0732 110.6208 110.9393 109.7829 93.1852 114.742 113.6418 113.7792 113.641 107.575 107.8133 122.3983 129.7822 107.3814 122.4356 130.1757 119.2107 121.5853 119.1353 119.1761 109.2782 131.5412 120.3687 120.1324 119.4989 120.304 120.4972 119.1988 120.2476 119.8138 119.9385 120.3276 119.6937 119.9787 119.6103 120.1438 120.2457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 7 7 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 3 3 3 10 10 10 19 19 19 3 3 6 6 19 19 4 4 5 5 20 20 3 3 23 23 5 5 13 13 5 5 12 12 10 10 25 25 10 10 26 26 12 12 28 28 13 13 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 6 6 10 19 6 10 19 6 10 19 4 21 22 4 21 22 4 21 22 9 23 9 23 9 23 5 11 20 5 11 20 5 11 20 3 21 22 3 21 22 3 21 22 8 24 8 24 8 24 4 11 20 4 11 20 4 11 20 12 13 12 13 12 13 1 2 1 2 1 2 4 24 4 24 14 25 14 25 15 26 15 26 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 0.2567 179.5713 40.4118 164.4842 -75.2452 -63.5454 60.527 -179.2024 165.7815 -70.1461 50.1245 -59.6703 58.3835 -177.237 50.4637 168.5175 -67.1031 176.5141 -65.4321 58.9473 70.4746 -108.7059 -33.6005 147.219 -159.9037 20.9158 -33.0606 86.0288 -151.7059 70.7035 -170.207 -47.9417 -159.9973 -40.9078 81.3575 56.5828 -62.2718 174.1503 -50.7583 -169.6129 66.8091 -177.8572 63.2882 -60.2897 -70.3674 108.7426 34.119 -146.771 161.4095 -19.4806 -4.4701 -124.34 113.5746 -130.7459 109.3842 -12.7012 109.4809 -10.3889 -132.4743 -162.701 20.339 -44.6751 138.3649 76.7291 -100.2309 139.9537 -40.8458 -105.2389 73.9615 17.5222 -163.2773 -0.2522 -179.269 178.8475 -0.1694 -177.9506 2.0462 -0.9154 179.0814 177.8216 -2.1232 0.8594 -179.0854 0.3997 -179.6997 -179.5972 0.3035 -0.2892 179.7657 179.6563 -0.2888 0.181 -179.9516 -179.7195 0.1479 -0.2367 179.896 179.7083 -0.159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7286 LenP2D= 24961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00433 0.00686 0.01062 0.01527 0.01588 0.01631 0.01975 0.02046 0.02071 0.02090 0.02109 0.02112 0.02118 0.02119 0.02129 0.02305 0.02548 0.03335 0.03850 0.04106 0.04352 0.04510 0.04641 0.04712 0.05121 0.05229 0.05497 0.05631 0.06128 0.06705 0.07530 0.09081 0.09613 0.11474 0.12101 0.13886 0.14719 0.15751 0.15833 0.15982 0.16002 0.16004 0.16023 0.16053 0.17272 0.20806 0.22002 0.22019 0.22209 0.23268 0.23535 0.23719 0.24626 0.25723 0.26344 0.26840 0.28663 0.29178 0.31612 0.32021 0.32809 0.32947 0.33938 0.34178 0.34497 0.34621 0.34860 0.34939 0.34999 0.35098 0.35447 0.37165 0.38230 0.41654 0.41843 0.44504 0.45780 0.45911 0.46758 0.48519 0.48908 0.49913 0.90503 RFO step: Lambda=-2.06372938D-08. 1 2 0.00051316 0.00000013 0.00000048 0.00000047 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 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 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 2.65791 1.88283 2.36918 2.99928 2.94750 2.89940 2.07924 3.03339 2.94314 2.89489 2.07899 2.98141 2.88535 2.09614 2.85569 2.08007 2.08582 2.08306 2.57882 2.06493 2.06534 2.68451 2.68191 2.66908 2.07285 2.67029 2.07001 2.67149 2.07123 2.67079 2.07146 2.07060 1.89988 1.73978 1.87726 1.98522 1.75812 2.03482 2.03323 1.75616 1.82642 1.98475 1.76143 2.06115 2.03511 1.78888 2.03609 1.86179 2.00561 1.87435 1.88630 1.79073 1.92946 1.90929 1.97101 1.96570 1.89547 1.63527 1.98049 1.96503 1.98071 1.95966 1.92780 1.87237 2.18619 2.21954 1.87148 2.17576 2.23013 2.10309 2.11997 2.05844 2.11581 1.94421 2.22274 2.11488 2.09028 2.07802 2.11372 2.09081 2.07864 2.09839 2.08974 2.09506 2.09975 2.08926 2.09418 2.08118 2.10107 2.10094 0.01436 -3.09821 0.70336 2.91024 -1.26370 -1.12233 1.08455 -3.08939 2.88195 -1.19435 0.91489 -1.05328 0.99938 -3.07784 0.86851 2.92117 -1.15605 3.08609 -1.14443 1.06153 1.23383 -1.80583 -0.57884 2.66469 -2.79747 0.44605 -0.58459 1.52159 -2.67510 1.23710 -2.93991 -0.85342 -2.80608 -0.69990 1.38659 1.00392 -1.04855 3.03300 -0.86967 -2.92215 1.15941 -3.10922 1.12148 -1.08015 -1.23909 1.79432 0.57865 -2.67113 2.83497 -0.41481 -0.07151 -2.14881 1.97933 -2.29793 1.90795 -0.24709 1.88623 -0.19107 -2.34612 -2.77051 0.43480 -0.67597 2.52935 1.41645 -1.66141 1.75045 -1.35993 -2.53776 0.63505 -0.34437 2.82845 0.00094 -3.02805 3.03808 0.00909 -3.08441 0.05336 -0.00434 3.13343 3.08424 -0.05279 0.00480 -3.13223 0.00115 3.14158 -3.13665 0.00378 -0.00208 3.13956 3.13499 -0.00657 0.00169 -3.14048 -3.13873 0.00228 -0.00124 3.14093 3.14031 -0.00070 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00011 0.00004 -0.00001 0.00000 0.00010 0.00002 0.00000 0.00002 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-0.00016 -0.00022 -0.00016 -0.00022 -0.00009 -0.00015 0.00012 0.00021 0.00028 0.00012 0.00020 0.00028 0.00018 0.00027 0.00034 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00015 0.00003 -0.00008 0.00009 -0.00019 -0.00002 -0.00012 -0.00025 -0.00014 -0.00015 -0.00028 -0.00017 -0.00013 -0.00026 -0.00015 -0.00071 -0.00064 -0.00072 -0.00065 -0.00078 -0.00071 0.00045 0.00054 0.00053 0.00063 0.00034 0.00043 0.00014 -0.00006 0.00021 0.00002 -0.00001 -0.00006 -0.00007 -0.00012 0.00002 0.00003 0.00009 0.00010 0.00001 0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00005 -0.00003 0.00005 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00005 0.00000 2.65788 1.88282 2.36916 2.99930 2.94749 2.89937 2.07924 3.03324 2.94323 2.89484 2.07898 2.98160 2.88530 2.09615 2.85564 2.08009 2.08582 2.08306 2.57883 2.06492 2.06532 2.68453 2.68189 2.66906 2.07284 2.67031 2.07001 2.67149 2.07123 2.67077 2.07146 2.07060 1.89993 1.73978 1.87736 1.98519 1.75803 2.03480 2.03326 1.75623 1.82641 1.98477 1.76141 2.06106 2.03516 1.78884 2.03613 1.86182 2.00563 1.87429 1.88630 1.79073 1.92956 1.90934 1.97104 1.96554 1.89546 1.63526 1.98049 1.96502 1.98075 1.95972 1.92774 1.87241 2.18629 2.21940 1.87146 2.17588 2.23004 2.10304 2.12001 2.05843 2.11579 1.94417 2.22281 2.11488 2.09027 2.07802 2.11373 2.09081 2.07864 2.09839 2.08976 2.09504 2.09975 2.08925 2.09418 2.08118 2.10106 2.10095 0.01428 -3.09821 0.70346 2.91035 -1.26353 -1.12216 1.08473 -3.08915 2.88201 -1.19428 0.91503 -1.05328 0.99941 -3.07790 0.86860 2.92130 -1.15601 3.08614 -1.14435 1.06153 1.23367 -1.80605 -0.57899 2.66447 -2.79756 0.44591 -0.58447 1.52179 -2.67482 1.23721 -2.93971 -0.85314 -2.80590 -0.69964 1.38693 1.00388 -1.04860 3.03296 -0.86971 -2.92219 1.15937 -3.10925 1.12145 -1.08017 -1.23924 1.79434 0.57857 -2.67103 2.83478 -0.41483 -0.07163 -2.14906 1.97919 -2.29808 1.90767 -0.24726 1.88610 -0.19133 -2.34626 -2.77122 0.43416 -0.67669 2.52869 1.41567 -1.66213 1.75090 -1.35938 -2.53723 0.63568 -0.34403 2.82888 0.00108 -3.02811 3.03829 0.00910 -3.08442 0.05331 -0.00442 3.13331 3.08426 -0.05276 0.00489 -3.13213 0.00116 3.14159 -3.13659 0.00384 -0.00211 3.13954 3.13494 -0.00660 0.00174 -3.14048 -3.13869 0.00228 -0.00128 3.14095 3.14026 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002352 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.264502e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 11 27 11 5 7 8 17 6 7 9 18 6 10 19 11 20 21 22 9 23 24 12 13 14 25 15 26 16 28 16 29 30 1.4065 0.9964 1.2537 1.5872 1.5597 1.5343 1.1003 1.6052 1.5574 1.5319 1.1002 1.5777 1.5269 1.1092 1.5112 1.1007 1.1038 1.1023 1.3647 1.0927 1.0929 1.4206 1.4192 1.4124 1.0969 1.4131 1.0954 1.4137 1.096 1.4133 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 21 3 3 9 4 4 8 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 7 8 17 8 17 17 7 9 18 9 18 18 6 10 19 10 19 19 5 11 20 11 20 20 4 21 22 21 22 22 9 23 23 8 24 24 12 13 13 2 6 6 14 25 25 15 26 26 16 28 28 16 29 29 15 30 30 108.8552 99.6822 107.5589 113.7448 100.7327 116.5867 116.4953 100.6207 104.6462 113.7178 100.9227 118.0955 116.6032 102.4953 116.6596 106.6727 114.9131 107.3924 108.0768 102.6013 110.5499 109.3945 112.9307 112.6265 108.6022 93.6939 113.4738 112.5877 113.4865 112.2804 110.4549 107.2788 125.2594 127.1703 107.2278 124.6617 127.7768 120.4981 121.4652 117.9399 121.2272 111.395 127.3536 121.1738 119.764 119.0618 121.1075 119.7947 119.0973 120.2288 119.7334 120.0378 120.3068 119.7055 119.9877 119.2427 120.3823 120.375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 7 7 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 3 3 3 10 10 10 19 19 19 3 3 6 6 19 19 4 4 5 5 20 20 3 3 23 23 5 5 13 13 5 5 12 12 10 10 25 25 10 10 26 26 12 12 28 28 13 13 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 6 6 10 19 6 10 19 6 10 19 4 21 22 4 21 22 4 21 22 9 23 9 23 9 23 5 11 20 5 11 20 5 11 20 3 21 22 3 21 22 3 21 22 8 24 8 24 8 24 4 11 20 4 11 20 4 11 20 12 13 12 13 12 13 1 2 1 2 1 2 4 24 4 24 14 25 14 25 15 26 15 26 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 0.8229 -177.5142 40.2994 166.7444 -72.4047 -64.3047 62.1403 -177.0088 165.1236 -68.4314 52.4195 -60.3485 57.2603 -176.3472 49.7621 167.371 -66.2366 176.82 -65.5712 60.8213 70.6934 -103.4665 -33.1649 152.6752 -160.2831 25.557 -33.4946 87.1805 -153.2722 70.8805 -168.4445 -48.8971 -160.7766 -40.1016 79.4458 57.5206 -60.0776 173.778 -49.8283 -167.4266 66.429 -178.1454 64.2563 -61.8881 -70.9946 102.8067 33.1544 -153.0442 162.4317 -23.767 -4.0973 -123.1177 113.4071 -131.6618 109.3177 -14.1575 108.0729 -10.9475 -134.4227 -158.7388 24.9124 -38.7304 144.9208 81.1568 -95.1919 100.2932 -77.918 -145.4031 36.3858 -19.7307 162.0581 0.054 -173.4943 174.069 0.5206 -176.7238 3.0574 -0.2489 179.5323 176.714 -3.0247 0.275 -179.4637 0.0662 179.9993 -179.7166 0.2166 -0.1189 179.8833 179.6216 -0.3762 0.097 -179.9362 -179.836 0.1308 -0.0711 179.9621 179.9267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,14.3,16.1/rA:30OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234662 0.000000 4.638883 3.997387 0.000000 3.632631 3.045519 2.271781 0.000000 3.346833 3.228262 1.571447 2.471117 0.000000 2.352959 2.474147 2.444718 1.570552 1.575189 0.000000 4.454308 3.237320 1.565092 1.561989 2.404918 2.419698 0.000000 5.170793 4.922384 1.531713 2.320937 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1.605201 1.577694 0.000000 4.349907 3.323523 1.559749 1.557443 2.405112 2.433894 0.000000 5.219417 4.950316 1.534298 2.333955 2.518418 2.877011 2.382901 0.000000 4.492819 4.657280 2.336696 1.531912 2.921100 2.483335 2.382552 1.364653 0.000000 4.467131 4.171625 2.650478 3.723723 1.526864 2.617234 3.838519 3.101142 3.704161 0.000000 1.406503 1.253714 3.604730 2.561886 2.574987 1.511166 3.162573 4.305498 3.830655 3.608855 0.000000 4.178480 4.400631 3.937968 4.462022 2.559488 3.048810 4.899483 4.244254 4.544371 1.420582 3.710499 0.000000 5.872728 5.424688 3.040056 4.659583 2.570534 3.865991 4.519548 3.312655 4.296148 1.419203 4.960554 2.433403 0.000000 5.406902 5.748600 5.100412 5.785680 3.864033 4.431052 6.214619 5.252849 5.662537 2.467832 5.082715 1.412415 2.817029 0.000000 6.804551 6.567591 4.442264 5.939666 3.871226 5.029551 5.919110 4.531418 5.464636 2.466385 6.057907 2.815228 1.413059 2.438870 0.000000 6.615887 6.712220 5.311723 6.424118 4.385086 5.265947 6.652162 5.378677 6.063115 2.859494 6.116480 2.450295 2.451493 1.413690 1.413322 0.000000 5.742969 4.552418 1.100287 3.327289 2.266283 3.465522 2.275873 2.251882 3.315244 3.039515 4.458574 4.432217 3.011727 5.451291 4.372473 5.434684 0.000000 3.218949 3.420815 3.334580 1.100154 3.469170 2.282032 2.291248 3.318139 2.250892 4.706149 2.735578 5.272226 5.722748 6.605464 6.971141 7.359231 4.346805 0.000000 3.831187 2.498466 2.181660 3.115844 1.109231 2.183054 2.684095 3.461526 3.866338 2.147732 2.530778 2.988621 3.103231 4.258287 4.339720 4.813726 2.520567 3.966389 0.000000 2.423590 3.307508 3.190806 2.227493 2.244313 1.100726 3.370130 3.153502 2.609953 2.685897 2.134582 2.735489 3.935470 3.985441 4.889161 4.917142 4.200807 2.744653 3.016603 0.000000 4.168255 2.625260 2.241126 2.239226 2.625988 2.679408 1.103767 3.390842 3.390102 4.139569 2.874643 5.096253 4.933779 6.452725 6.325106 6.984239 2.716338 2.727759 2.440581 3.755462 0.000000 5.275651 4.277101 2.229052 2.223176 3.424123 3.447838 1.102307 2.686924 2.684960 4.770536 4.169650 5.904452 5.263118 7.175600 6.656764 7.505793 2.675069 2.695711 3.714831 4.291665 1.812119 0.000000 6.155202 5.954697 2.341746 3.402465 3.271858 3.820236 3.406454 1.092716 2.204133 3.425089 5.290445 4.564894 3.209845 5.330540 4.225118 5.194521 2.689728 4.347671 4.222744 3.922965 4.396121 3.571270 0.000000 4.886901 5.461328 3.406915 2.333595 3.871805 3.223254 3.404859 2.209997 1.092930 4.448325 4.505373 5.096984 5.004433 6.096673 6.019004 6.510226 4.349163 2.675684 4.861436 3.027585 4.392121 3.570102 2.694392 0.000000 3.253255 3.806911 4.276753 4.285721 2.764655 2.729511 4.916493 4.633666 4.638049 2.183658 3.035357 1.096904 3.432719 2.168698 3.912023 3.437001 4.927733 4.914837 3.073715 2.335235 4.996189 5.973617 5.141646 5.141977 0.000000 6.404283 5.698668 2.665321 4.647591 2.783435 4.189559 4.217941 2.983785 4.195725 2.181510 5.346520 3.431732 1.095403 3.912312 2.168429 3.436676 2.323136 5.746481 3.270572 4.445302 4.697029 4.785895 2.760974 4.978430 4.347254 0.000000 0.996352 2.382019 5.556963 4.153855 4.473556 3.273674 4.972385 6.104130 5.392259 5.246423 1.968947 4.905672 6.658353 6.091687 7.577816 7.342576 6.427204 3.885476 4.367952 3.404621 4.602115 5.870306 7.070436 5.809113 3.927575 7.186335 0.000000 5.601305 6.215645 6.064605 6.500752 4.733546 5.067139 7.064713 6.189632 6.449311 3.455454 5.523046 2.175274 3.913043 1.096048 3.434891 2.179698 6.480567 7.215037 5.066343 4.501707 7.249953 8.059224 6.303627 6.791560 2.488853 5.008345 6.202022 0.000000 7.860370 7.524327 5.059216 6.743848 4.744563 5.980541 6.597668 5.073113 6.137548 3.454017 7.061588 3.911371 2.175655 3.434730 1.096172 2.178930 4.808735 7.804133 5.188843 5.878257 7.047482 7.223050 4.573327 6.666667 5.008186 2.488960 8.640798 4.344828 0.000000 7.565191 7.745310 6.376880 7.489931 5.480688 6.329619 7.739052 6.376241 7.065061 3.955209 7.147954 3.444794 3.445744 2.183113 2.182704 1.095716 6.453293 8.411488 5.883974 5.916920 8.077108 8.575128 6.095153 7.440643 4.341534 4.340960 8.268284 2.516521 2.515264 0.000000 0.8254746 0.4231523 0.3262118 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= 185 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7268 LenP2D= 24792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.098847212134 -691.129195909818 -0.030348697684 -691.311961827580 -0.182765917762 -690.545679104519 0.766282723061 -691.307295466350 -0.761616361831 -691.394272947189 -0.086977480838 -691.395003212282 -0.000730265093 -691.395118326687 -0.000115114405 -691.395129822891 -0.000011496204 -691.395369413666 -0.000239590775 -691.395369196069 0.000000217597 -691.395369851605 -0.000000655536 -691.395369966325 -0.000000114720 -691.395369993465 -0.000000027140 -691.395369995310 -0.000000001845 -691.395369995450 -0.000000000139 -691.395369995494 -0.000000000045 -691.395369995459 0.000000000035 -691.395369995 18 6.886383232805e+02 -3.772686925621e+03 1.311933028038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92464484e-01 -5.56735995e-02 -2.59020174e-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 8 8 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 -0.015705532 0.019637443 -0.021155903 0.050039650 -0.003842024 0.050690318 0.009200320 -0.001168599 -0.000712863 -0.001092905 -0.007203516 0.006776615 0.002302248 0.000036641 0.009072902 0.002459562 -0.000623991 -0.008173053 -0.001694752 0.002752281 0.001466103 -0.003316342 -0.000163059 0.015372573 0.014347173 0.007625828 0.001595316 0.005267381 -0.000304126 0.002081334 -0.036389748 -0.000096457 -0.038223567 0.004299054 0.005931866 -0.001557539 -0.000505451 -0.005140764 0.002310250 -0.003248008 0.008455972 -0.004108900 -0.006643649 -0.007494844 0.002564878 -0.009726616 0.002277922 -0.002972644 -0.002396771 -0.001607108 0.004035625 0.003689338 0.001688007 -0.002499828 0.002347128 -0.003270400 -0.005070545 0.004650113 0.001332832 0.009970830 -0.001127641 0.005256477 0.001560983 -0.000045707 -0.005700528 -0.002924324 -0.010923282 -0.009904945 -0.006348838 -0.001482806 -0.005356314 -0.015701781 0.001965732 0.000831808 -0.000718515 0.001471043 -0.003640740 0.002097802 0.002644600 -0.001951872 0.003346057 -0.001291180 0.004248836 -0.002092601 -0.003701625 -0.003423986 0.000791538 -0.005391326 0.000817361 -0.001472222 0.050690318 0.011160210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.405393743205 -691.405655116720 -0.000261373514 -691.405656467990 -0.000001351271 -691.405932538115 -0.000276070125 -691.405929386207 0.000003151907 -691.405933264697 -0.000003878490 -691.405933261410 0.000000003287 -691.405933311787 -0.000000050377 -691.405933320524 -0.000000008737 -691.405933320567 -0.000000000043 -691.405933320631 -0.000000000063 -691.405933320648 -0.000000000018 -691.405933321 12 6.879156940554e+02 -3.741186276739e+03 1.296574489123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 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0.24187 0.47366 0.15173 0.51634 0.25905 0.51648 0.25944 0.51602 0.25568 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 O O 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 -0.415326 -0.238521 -0.258650 -0.248539 -0.276059 -0.248245 -0.555529 -0.185552 -0.237510 0.441466 0.145953 -0.389989 -0.417001 -0.244266 -0.242656 -0.245050 0.253716 0.257634 0.285817 0.296578 0.252073 0.256348 0.241618 0.242666 0.238657 0.238776 0.374605 0.224606 0.224077 0.228302 0.00000 -6.96587701e-02 -1.74751009e-01 -4.26355638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1771 -0.4442 -1.0837 1.1845 -87.5360 -86.7340 -97.9683 2.6831 -3.3714 -5.8479 3.2101 4.0122 -7.2222 2.6831 -3.3714 -5.8479 -27.9038 41.9724 -1.9848 1.6265 12.0138 -18.8227 -5.0621 -12.4293 -8.9576 0.5176 -2648.4262 -1209.8243 -451.5749 63.4538 -48.1734 131.7414 -0.9657 -58.2168 46.0037 -620.5533 -602.9681 -307.5312 -50.3900 -29.8903 -30.9918 0 -691.4059333 3.681E-9 1.607E-5 2.3866007,2.9829383,-5.3695389,1.9947825,-2.5065785,-4.3477951 C01 [X(C14H14O2)] -0.0696588 -0.174751 -0.4263556 @ 0.000004663 -0.000027458 0.000016999 0.000010973 0.000006483 -0.000030030 -0.000013000 -0.000011443 -0.000007637 -0.000030791 0.000007485 -0.000028830 -0.000058823 0.000009882 0.000005849 0.000080125 -0.000003708 -0.000007103 -0.000001879 -0.000019123 0.000001584 -0.000001159 -0.000002115 0.000045493 0.000012669 0.000018479 -0.000007154 0.000018873 -0.000007342 0.000004061 -0.000009340 -0.000004668 -0.000010900 0.000000481 0.000006710 -0.000009636 -0.000001658 0.000010290 0.000004400 0.000004858 0.000002829 -0.000005654 -0.000003289 0.000012478 0.000000381 0.000002584 0.000002460 -0.000003200 -0.000001550 0.000013465 0.000011560 -0.000002939 -0.000011201 0.000013018 0.000004010 0.000017355 -0.000001977 -0.000009800 -0.000011545 -0.000013366 0.000001626 -0.000006315 0.000006788 -0.000005573 0.000001071 0.000020993 0.000009933 -0.000002952 0.000003081 -0.000015520 -0.000024740 0.000017562 -0.000001844 -0.000001860 -0.000002746 -0.000003189 0.000013521 0.000009195 0.000002750 -0.000009733 -0.000024375 0.000004512 -0.000001046 -0.000011530 -0.000001433 0.000014276 0.000005880 0.000003729 0.000008464 -0.000002705 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,14.3,16.1/rA:30OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000233466 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,14.3,16.1/rA:30OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28027.inp" -scrdir="/scratch/" chk=000233466-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 000233466 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000090 0.044310 0.011527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.971229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.2901092758 188 440 188 57 57 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 30 30 30 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,14.3,16.1/rA:30OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319141 0.000000 4.808818 3.917344 0.000000 3.372518 3.265610 2.274084 0.000000 3.731357 3.017453 1.587151 2.484111 0.000000 2.410931 2.480810 2.468141 1.605201 1.577695 0.000000 4.349907 3.323522 1.559749 1.557443 2.405112 2.433894 0.000000 5.219417 4.950317 1.534298 2.333955 2.518418 2.877011 2.382901 0.000000 4.492818 4.657280 2.336696 1.531912 2.921100 2.483334 2.382552 1.364653 0.000000 4.467131 4.171626 2.650477 3.723723 1.526864 2.617235 3.838519 3.101142 3.704161 0.000000 1.406504 1.253715 3.604730 2.561886 2.574987 1.511165 3.162572 4.305498 3.830654 3.608855 0.000000 4.178480 4.400632 3.937968 4.462022 2.559488 3.048811 4.899483 4.244254 4.544370 1.420581 3.710498 0.000000 5.872729 5.424689 3.040056 4.659584 2.570534 3.865992 4.519548 3.312655 4.296149 1.419204 4.960554 2.433403 0.000000 5.406903 5.748601 5.100412 5.785680 3.864033 4.431052 6.214619 5.252849 5.662537 2.467832 5.082714 1.412415 2.817029 0.000000 6.804551 6.567592 4.442264 5.939666 3.871226 5.029552 5.919110 4.531418 5.464636 2.466385 6.057906 2.815228 1.413059 2.438870 0.000000 6.615888 6.712220 5.311724 6.424119 4.385086 5.265948 6.652162 5.378678 6.063115 2.859494 6.116479 2.450295 2.451493 1.413691 1.413323 0.000000 5.742968 4.552418 1.100287 3.327288 2.266283 3.465522 2.275873 2.251881 3.315243 3.039515 4.458573 4.432216 3.011727 5.451291 4.372473 5.434684 0.000000 3.218949 3.420815 3.334580 1.100154 3.469171 2.282032 2.291248 3.318139 2.250891 4.706149 2.735579 5.272226 5.722749 6.605465 6.971142 7.359232 4.346804 0.000000 3.831187 2.498466 2.181660 3.115844 1.109231 2.183055 2.684094 3.461526 3.866337 2.147732 2.530778 2.988621 3.103232 4.258288 4.339720 4.813726 2.520566 3.966390 0.000000 2.423589 3.307509 3.190806 2.227494 2.244314 1.100726 3.370131 3.153503 2.609953 2.685897 2.134581 2.735489 3.935470 3.985441 4.889161 4.917143 4.200807 2.744654 3.016604 0.000000 4.168255 2.625260 2.241127 2.239226 2.625988 2.679409 1.103766 3.390843 3.390101 4.139570 2.874644 5.096253 4.933780 6.452726 6.325107 6.984240 2.716337 2.727759 2.440582 3.755463 0.000000 5.275650 4.277101 2.229052 2.223175 3.424122 3.447838 1.102307 2.686924 2.684959 4.770536 4.169649 5.904452 5.263118 7.175600 6.656764 7.505794 2.675069 2.695710 3.714831 4.291665 1.812119 0.000000 6.155202 5.954697 2.341746 3.402465 3.271859 3.820236 3.406455 1.092716 2.204134 3.425089 5.290445 4.564893 3.209845 5.330540 4.225118 5.194522 2.689728 4.347671 4.222745 3.922966 4.396121 3.571271 0.000000 4.886901 5.461328 3.406915 2.333595 3.871805 3.223253 3.404859 2.209997 1.092930 4.448324 4.505372 5.096984 5.004433 6.096673 6.019004 6.510226 4.349163 2.675685 4.861436 3.027585 4.392121 3.570102 2.694392 0.000000 3.253255 3.806911 4.276753 4.285721 2.764655 2.729511 4.916492 4.633666 4.638049 2.183658 3.035356 1.096904 3.432720 2.168699 3.912023 3.437001 4.927732 4.914837 3.073715 2.335235 4.996189 5.973616 5.141646 5.141976 0.000000 6.404283 5.698669 2.665321 4.647591 2.783435 4.189559 4.217942 2.983785 4.195725 2.181510 5.346520 3.431732 1.095403 3.912312 2.168428 3.436676 2.323136 5.746482 3.270572 4.445303 4.697029 4.785895 2.760975 4.978430 4.347254 0.000000 0.996352 2.382019 5.556964 4.153856 4.473556 3.273674 4.972385 6.104131 5.392259 5.246424 1.968948 4.905672 6.658354 6.091687 7.577816 7.342577 6.427204 3.885477 4.367952 3.404621 4.602116 5.870306 7.070437 5.809113 3.927575 7.186336 0.000000 5.601306 6.215646 6.064605 6.500752 4.733546 5.067139 7.064713 6.189632 6.449311 3.455454 5.523046 2.175274 3.913042 1.096047 3.434891 2.179698 6.480566 7.215038 5.066343 4.501707 7.249954 8.059224 6.303627 6.791559 2.488854 5.008344 6.202022 0.000000 7.860370 7.524328 5.059216 6.743848 4.744563 5.980542 6.597669 5.073114 6.137549 3.454018 7.061588 3.911371 2.175655 3.434731 1.096171 2.178931 4.808735 7.804133 5.188844 5.878258 7.047483 7.223050 4.573328 6.666667 5.008186 2.488960 8.640799 4.344828 0.000000 7.565192 7.745310 6.376880 7.489932 5.480688 6.329619 7.739052 6.376241 7.065061 3.955209 7.147953 3.444794 3.445744 2.183113 2.182704 1.095716 6.453293 8.411488 5.883974 5.916920 8.077108 8.575128 6.095153 7.440642 4.341535 4.340959 8.268285 2.516521 2.515264 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,14.3,16.1/rA:30OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8254747 0.4231522 0.3262118 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7268 LenP2D= 24792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.117853242322 -691.112184556781 0.005668685541 -691.292926987244 -0.180742430463 -690.629927326026 0.662999661218 -691.341455932084 -0.711528606058 -691.404603194466 -0.063147262382 -691.405765583363 -0.001162388897 -691.405851038392 -0.000085455029 -691.405864218848 -0.000013180457 -691.405938552008 -0.000074333159 -691.405938137173 0.000000414834 -691.405938960111 -0.000000822938 -691.405939014718 -0.000000054607 -691.405939058304 -0.000000043586 -691.405939060756 -0.000000002451 -691.405939060887 -0.000000000131 -691.405939060925 -0.000000000038 -691.405939060921 0.000000000005 -691.405939061 18 6.879155770234e+02 -3.741186037008e+03 1.296574411648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 2.64D+02 7.46D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 8.12D+01 3.24D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 2.94D-01 4.99D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 1.36D-04 1.09D-03. 65 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 2.27D-08 2.04D-05. 4 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 1.95D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.06D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.040 -5.834 148.955 2.497 10.871 107.413 295.888 -26.248 277.342 3.584 41.134 218.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1920.400S 2017-12-19T16:00:29.000+01:00 -18.81363 -18.76911 -10.03782 -9.92538 -9.92225 -9.91720 -9.91499 -9.91293 -9.90516 -9.90494 -9.90374 -9.90249 -9.90222 -9.90209 -9.90171 -9.89603 -1.01808 -0.93742 -0.81550 -0.77364 -0.70978 -0.68817 -0.67156 -0.65177 -0.63174 -0.59272 -0.54547 -0.54274 -0.51001 -0.50823 -0.47441 -0.46898 -0.46249 -0.43801 -0.42632 -0.41265 -0.40601 -0.39732 -0.38469 -0.37107 -0.36716 -0.35375 -0.34179 -0.33816 -0.32183 -0.31875 -0.31339 -0.30686 -0.30101 -0.29430 -0.28855 -0.28098 -0.27849 -0.23626 -0.22464 -0.21577 -0.21327 -0.05972 -0.03991 -0.03450 -0.02239 0.03483 0.08092 0.08661 0.09715 0.10456 0.11036 0.11288 0.12217 0.12870 0.12897 0.13572 0.13762 0.14311 0.15078 0.16368 0.16917 0.18064 0.18356 0.18666 0.19699 0.20438 0.21921 0.22099 0.23084 0.24171 0.24490 0.25275 0.26042 0.26956 0.28333 0.28675 0.28900 0.30589 0.31800 0.32495 0.32973 0.33166 0.34372 0.34764 0.35402 0.36681 0.37284 0.37660 0.38880 0.39699 0.40693 0.40963 0.41298 0.42115 0.42856 0.42993 0.43871 0.44126 0.45303 0.46299 0.47504 0.48098 0.49685 0.49986 0.50583 0.52389 0.53189 0.54522 0.55487 0.59201 0.59873 0.61564 0.62922 0.63310 0.64277 0.65671 0.66961 0.68114 0.70377 0.71160 0.73995 0.74730 0.75927 0.79613 0.82100 0.84571 0.85353 0.86291 0.91066 0.92358 0.94699 0.95582 0.97891 0.99214 1.01718 1.03268 1.04669 1.06887 1.08651 1.11535 1.12111 1.13879 1.17818 1.19600 1.21341 1.23676 1.24983 1.29634 1.30881 1.33331 1.37413 1.43406 1.50311 1.56222 1.61067 1.73821 22.32696 22.39921 22.48494 22.55419 22.56143 22.58859 22.61185 22.63942 22.66104 22.66555 22.68914 22.70356 22.72792 22.78494 41.45720 41.54602 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 O O 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 -0.415331 -0.238540 -0.258452 -0.248500 -0.276509 -0.248103 -0.555649 -0.185497 -0.237578 0.441461 0.145975 -0.390007 -0.417005 -0.244323 -0.242585 -0.245022 0.253678 0.257614 0.285956 0.296517 0.252116 0.256358 0.241658 0.242687 0.238648 0.238815 0.374615 0.224645 0.224055 0.228304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.040716 -0.238540 -0.004775 0.009114 0.009448 0.048414 -0.047175 0.056161 0.005109 0.441461 0.145975 -0.151360 -0.178190 -0.019677 -0.018530 -0.016718 0.00000 9.00523407e-02 -1.30881280e-01 4.38150446e-01 1.74040326e+02 -5.83367658e+00 1.48955396e+02 2.49726078e+00 1.08706859e+01 1.07413346e+02 -12.4765 -2.2568 -0.0007 -0.0002 0.0004 10.0865 29.1490 39.4175 66.2044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1134 39.2498 66.1686 106.6730 134.8437 176.2741 207.5031 284.8963 311.6917 334.5313 400.6072 403.4716 434.7028 487.0905 519.3802 581.6278 601.1315 616.5132 634.2381 653.6527 702.2408 705.8304 725.7709 746.7767 774.4767 798.4525 835.5039 851.5069 867.3373 891.8840 908.3796 915.0145 923.9135 936.8048 947.8209 970.1422 975.7571 987.7704 991.6780 995.2773 998.7846 1030.3760 1034.7435 1063.3600 1089.1309 1094.4818 1107.8301 1147.6085 1172.2440 1178.3009 1195.9472 1205.6949 1222.8201 1227.0980 1246.2088 1264.9833 1268.1589 1281.3348 1302.0762 1321.0934 1333.0660 1358.9369 1375.7909 1433.9547 1474.6092 1486.5121 1580.4414 1588.5984 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