Gaussian 09 GINC-KIMIK2033 CBGUSER 000185880 EM64L-G09RevD.01 10-Oct-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 288.1675999999998 0 1 AuxInfo=1/0/N:22,20,14,18,17,16,8,21,19,9,15,11,13,7,12,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s3s8s10;s1s10;s2s9;s9;s4s10;s12;s13;s15;s5s16s18;s14;s6s17s20;s2;s7;s8;s8;s14;s16;s17;s18;s20;s4;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31915.inp" -scrdir="/scratch/" chk=000185880.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 000185880 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 14 14 15 16 16 17 17 18 18 20 20 22 22 22 7 12 13 22 11 15 31 19 35 21 36 8 9 23 11 24 25 13 14 11 12 15 16 17 20 26 18 19 27 21 28 19 29 21 30 32 33 34 1.4868 1.3542 1.3714 1.4502 1.2091 1.3556 0.9952 1.3635 0.9921 1.368 0.9898 1.52 1.4984 1.1175 1.5225 1.1118 1.1108 1.4166 1.402 1.466 1.4191 1.4143 1.4023 1.3996 1.3928 1.0947 1.4032 1.3979 1.0869 1.4037 1.0805 1.4056 1.0791 1.4043 1.0869 1.0937 1.0937 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 15 19 21 1 1 1 8 8 9 7 7 7 11 11 24 7 7 13 11 11 12 3 3 8 1 1 10 2 2 9 9 9 20 4 4 10 12 12 19 13 13 21 15 15 19 5 5 16 14 14 21 6 6 17 2 2 2 32 32 33 1 2 4 5 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 22 31 35 36 8 9 23 9 23 23 11 24 25 24 25 25 13 14 14 12 15 15 8 10 10 10 16 16 9 17 17 20 26 26 10 18 18 19 27 27 21 28 28 19 29 29 16 18 18 21 30 30 17 20 20 32 33 34 33 34 34 118.1481 118.5053 112.7624 112.6815 112.6476 111.0823 103.5304 104.201 113.3939 111.856 112.0715 112.459 109.8363 111.4489 109.8963 108.327 104.5695 120.0547 121.4503 118.4904 120.8813 122.392 116.6891 120.7389 125.4756 113.754 123.049 114.3291 122.621 113.1927 124.8173 121.986 121.3182 118.7613 119.9164 116.0671 121.153 122.774 117.5572 121.0883 121.3503 117.0178 121.9209 121.0612 117.318 121.3069 121.3751 115.4027 121.597 122.9991 118.3254 121.8021 119.8717 121.831 115.3094 122.8595 110.2637 110.1841 101.5701 112.2308 111.06 111.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 22 22 13 13 13 31 31 35 35 36 36 1 1 1 9 9 9 23 23 23 1 1 8 8 23 23 7 7 24 24 25 25 7 7 14 14 7 7 13 13 12 12 15 15 11 11 15 15 11 11 12 12 1 1 10 10 2 2 9 9 9 9 26 26 4 4 10 10 12 12 27 27 13 13 28 28 15 15 29 29 14 14 30 30 1 1 1 1 1 2 2 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 7 7 7 12 12 13 13 22 22 22 15 15 19 19 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 8 9 23 10 16 9 17 32 33 34 10 18 16 18 17 20 11 24 25 11 24 25 11 24 25 13 14 13 14 13 14 3 10 3 10 3 10 2 17 2 17 20 26 20 26 3 8 3 8 1 16 1 16 4 18 4 18 19 27 19 27 21 28 21 28 21 30 21 30 19 29 19 29 5 18 5 18 6 20 6 20 5 16 5 16 6 17 6 17 39.5953 161.6312 -81.0095 -11.3041 169.0428 -178.2623 2.4511 61.3324 -63.0982 179.145 -179.3415 -0.2077 -179.5106 0.1061 -0.3623 179.7309 -52.7422 -175.4666 69.1263 -168.8449 68.4308 -46.9763 63.2288 -59.4956 -174.9027 138.4879 -40.7165 -101.0334 79.7622 26.7812 -152.4232 -143.3812 38.5515 -20.6906 161.2421 92.9939 -85.0734 0.8088 -179.8818 -179.9634 -0.6539 179.6842 0.4235 0.4676 -178.793 171.6841 -10.3557 -10.6215 167.3387 -4.243 175.3818 177.936 -2.4393 3.132 -175.9864 -179.0826 1.799 -178.9068 0.3643 1.4384 -179.2905 179.7202 -0.4258 0.4934 -179.6526 -0.1431 -179.8102 179.1091 -0.5579 -179.2808 0.6902 -0.2062 179.7648 179.9203 0.3096 0.6512 -178.9595 179.948 -0.1523 0.0926 179.9924 179.507 -0.9058 -0.464 179.1231 179.8867 -0.0191 -0.4397 179.6546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10912 LenP2D= 34927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.29D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00654 0.00821 0.01029 0.01526 0.01648 0.01666 0.01938 0.01977 0.02004 0.02030 0.02036 0.02045 0.02045 0.02063 0.02064 0.02075 0.02082 0.02087 0.02101 0.02111 0.02129 0.02155 0.02179 0.02234 0.02301 0.02972 0.04188 0.04845 0.05141 0.06040 0.08459 0.09109 0.09935 0.10260 0.10601 0.15421 0.15935 0.15987 0.15998 0.16000 0.16000 0.16001 0.16011 0.16023 0.16047 0.16095 0.16488 0.19173 0.21955 0.22330 0.23138 0.23519 0.23956 0.24372 0.24630 0.24683 0.24820 0.24982 0.24997 0.25015 0.25626 0.26446 0.27489 0.29243 0.29763 0.31857 0.32070 0.32391 0.32518 0.32907 0.33815 0.34263 0.34392 0.34454 0.35169 0.35215 0.35372 0.36023 0.36415 0.38368 0.39067 0.41226 0.41336 0.41699 0.43552 0.44353 0.44416 0.44857 0.45136 0.45186 0.45460 0.46463 0.48768 0.49170 0.49373 0.49703 0.50312 0.51448 0.51895 0.53351 0.90115 RFO step: Lambda=-4.96947059D-08. 1 2 0.00077937 0.00000024 0.00000023 0.00000020 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 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 2.82085 2.63637 2.65903 2.76706 2.39018 2.63413 1.87434 2.64491 1.86963 2.65913 1.86923 2.90633 2.86219 2.09576 2.90278 2.08238 2.09450 2.68803 2.66761 2.80668 2.72055 2.70792 2.65949 2.67227 2.66528 2.06593 2.66938 2.65709 2.06206 2.67746 2.07079 2.67611 2.07637 2.66421 2.06534 2.09252 2.09250 2.07809 2.02462 2.06293 1.92626 1.94351 1.93930 1.90393 1.87339 1.87258 1.98530 1.90382 1.92132 1.94869 1.92131 1.90659 1.89524 1.90407 1.88683 2.07888 2.14090 2.06315 2.09177 2.15894 2.02946 2.09693 2.18594 1.99958 2.14128 2.00049 2.14139 2.00804 2.15931 2.11582 2.12395 2.06492 2.09412 2.06018 2.09784 2.12509 2.07200 2.10222 2.10874 2.07493 2.11143 2.09681 2.08283 2.09639 2.10397 2.03539 2.13269 2.11497 2.07723 2.12416 2.08179 2.13074 2.04117 2.11128 1.94186 1.94125 1.83476 1.91642 1.91521 1.91271 0.85836 3.01688 -1.20174 -0.30798 2.84170 -3.10729 0.03908 1.04913 -1.09340 3.12111 -3.09442 0.03336 -3.12677 -0.00195 -0.00382 3.13689 -1.01592 -3.12227 1.09163 -3.10657 1.07026 -0.99903 1.02444 -1.08191 3.13199 2.79195 -0.37461 -1.38337 1.73326 0.75922 -2.40733 -2.54600 0.63442 -0.42449 2.75593 1.62818 -1.47459 -0.01776 3.11918 -3.13550 0.00144 -3.11804 0.04523 -0.00120 -3.12112 3.10752 -0.07519 -0.12056 2.97992 -0.10822 3.02464 3.11361 -0.03672 0.10033 -3.02723 -3.12492 0.03070 -3.13376 -0.01485 0.01592 3.13483 3.13460 -0.00421 -0.00192 -3.14074 0.00146 -3.13494 3.12102 -0.01538 -3.13193 0.01044 -0.00466 3.13770 3.13752 0.01251 0.01870 -3.10631 -3.14034 0.00217 -0.00150 3.14101 3.14106 -0.01805 -0.00131 3.12276 3.14053 -0.00194 -0.00613 3.13459 -0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00008 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00001 -0.00002 -0.00007 0.00004 -0.00001 0.00002 0.00004 -0.00056 -0.00050 -0.00051 0.00057 0.00023 0.00048 0.00003 0.00002 0.00010 0.00006 -0.00034 -0.00047 -0.00013 0.00013 0.00062 0.00039 0.00026 0.00031 0.00027 0.00022 0.00027 0.00022 0.00023 0.00027 0.00023 0.00075 0.00080 0.00085 0.00090 0.00080 0.00086 0.00024 0.00007 0.00020 0.00003 0.00015 -0.00002 -0.00025 0.00019 -0.00030 0.00014 0.00001 -0.00014 0.00006 -0.00009 -0.00027 -0.00009 -0.00029 -0.00011 -0.00025 0.00012 -0.00023 0.00014 -0.00014 0.00000 -0.00016 -0.00002 0.00026 0.00027 -0.00009 -0.00007 0.00027 0.00026 -0.00021 -0.00022 -0.00018 -0.00005 -0.00003 0.00010 0.00000 0.00001 -0.00014 -0.00014 0.00018 -0.00008 0.00016 -0.00010 -0.00015 0.00008 -0.00014 0.00010 -0.00008 0.00019 -0.00008 0.00019 0.00033 0.00011 0.00020 -0.00002 2.82074 2.63628 2.65898 2.76706 2.39022 2.63416 1.87436 2.64495 1.86964 2.65915 1.86924 2.90633 2.86225 2.09578 2.90283 2.08236 2.09451 2.68807 2.66759 2.80660 2.72056 2.70793 2.65952 2.67219 2.66531 2.06593 2.66936 2.65706 2.06206 2.67745 2.07082 2.67611 2.07634 2.66422 2.06533 2.09250 2.09249 2.07810 2.02481 2.06269 1.92627 1.94353 1.93934 1.90401 1.87337 1.87254 1.98531 1.90377 1.92134 1.94873 1.92128 1.90667 1.89520 1.90401 1.88684 2.07887 2.14093 2.06312 2.09175 2.15895 2.02947 2.09693 2.18594 1.99959 2.14130 2.00051 2.14135 2.00811 2.15917 2.11589 2.12392 2.06495 2.09412 2.06015 2.09784 2.12511 2.07201 2.10219 2.10876 2.07489 2.11143 2.09686 2.08279 2.09643 2.10397 2.03541 2.13265 2.11501 2.07724 2.12410 2.08183 2.13069 2.04120 2.11130 1.94184 1.94117 1.83480 1.91641 1.91523 1.91276 0.85781 3.01639 -1.20225 -0.30741 2.84193 -3.10681 0.03911 1.04915 -1.09330 3.12117 -3.09476 0.03289 -3.12690 -0.00181 -0.00320 3.13728 -1.01565 -3.12196 1.09189 -3.10635 1.07052 -0.99881 1.02467 -1.08164 3.13221 2.79270 -0.37381 -1.38252 1.73416 0.76003 -2.40648 -2.54576 0.63450 -0.42429 2.75596 1.62832 -1.47461 -0.01801 3.11937 -3.13580 0.00158 -3.11803 0.04509 -0.00114 -3.12120 3.10725 -0.07528 -0.12085 2.97980 -0.10847 3.02476 3.11338 -0.03658 0.10019 -3.02723 -3.12508 0.03068 -3.13350 -0.01458 0.01584 3.13476 3.13487 -0.00396 -0.00213 -3.14096 0.00128 -3.13499 3.12099 -0.01528 -3.13192 0.01045 -0.00480 3.13757 3.13770 0.01243 0.01886 -3.10640 -3.14050 0.00225 -0.00164 3.14111 3.14098 -0.01786 -0.00139 3.12295 3.14086 -0.00183 -0.00592 3.13457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000011 0.002995 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.320473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 14 14 15 16 16 17 17 18 18 20 20 22 22 22 7 12 13 22 11 15 31 19 35 21 36 8 9 23 11 24 25 13 14 11 12 15 16 17 20 26 18 19 27 21 28 19 29 21 30 32 33 34 1.4927 1.3951 1.4071 1.4643 1.2648 1.3939 0.9919 1.3996 0.9894 1.4071 0.9892 1.538 1.5146 1.109 1.5361 1.1019 1.1084 1.4224 1.4116 1.4852 1.4397 1.433 1.4073 1.4141 1.4104 1.0932 1.4126 1.4061 1.0912 1.4168 1.0958 1.4161 1.0988 1.4098 1.0929 1.1073 1.1073 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 15 19 21 1 1 1 8 8 9 7 7 7 11 11 24 7 7 13 11 11 12 3 3 8 1 1 10 2 2 9 9 9 20 4 4 10 12 12 19 13 13 21 15 15 19 5 5 16 14 14 21 6 6 17 2 2 2 32 32 33 1 2 4 5 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 22 31 35 36 8 9 23 9 23 23 11 24 25 24 25 25 13 14 14 12 15 15 8 10 10 10 16 16 9 17 17 20 26 26 10 18 18 19 27 27 21 28 28 19 29 29 16 18 18 21 30 30 17 20 20 32 33 34 33 34 34 116.0021 118.1974 110.3667 111.3551 111.1134 109.0869 107.3376 107.2912 113.7491 109.081 110.0837 111.6518 110.0831 109.2395 108.589 109.0952 108.1075 119.1108 122.6643 118.21 119.8497 123.6981 116.2797 120.1454 125.2453 114.5676 122.6862 114.6196 122.6926 115.0523 123.7195 121.2277 121.6932 118.3111 119.9841 118.0394 120.1972 121.7585 118.717 120.4482 120.8218 118.885 120.9762 120.1386 119.3371 120.1145 120.5483 116.6195 122.1943 121.1791 119.0164 121.7054 119.2776 122.0822 116.9502 120.9676 111.2602 111.2252 105.1239 109.8028 109.7336 109.5904 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 7 7 22 22 13 13 13 31 31 35 35 36 36 1 1 1 9 9 9 23 23 23 1 1 8 8 23 23 7 7 24 24 25 25 7 7 14 14 7 7 13 13 12 12 15 15 11 11 15 15 11 11 12 12 1 1 10 10 2 2 9 9 9 9 26 26 4 4 10 10 12 12 27 27 13 13 28 28 15 15 29 29 14 14 30 1 1 1 1 1 2 2 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 7 7 7 12 12 13 13 22 22 22 15 15 19 19 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 8 9 23 10 16 9 17 32 33 34 10 18 16 18 17 20 11 24 25 11 24 25 11 24 25 13 14 13 14 13 14 3 10 3 10 3 10 2 17 2 17 20 26 20 26 3 8 3 8 1 16 1 16 4 18 4 18 19 27 19 27 21 28 21 28 21 30 21 30 19 29 19 29 5 18 5 18 6 20 6 20 5 16 5 16 6 17 6 49.1805 172.8547 -68.8545 -17.6459 162.8173 -178.0348 2.2392 60.1109 -62.647 178.8265 -177.2974 1.9116 -179.1506 -0.1115 -0.2187 179.7304 -58.2077 -178.8929 62.5456 -177.9936 61.3212 -57.2402 58.6963 -61.9889 179.4496 159.9671 -21.4634 -79.2612 99.3083 43.5004 -137.9301 -145.875 36.3497 -24.3213 157.9033 93.2876 -84.4878 -1.0176 178.7158 -179.6511 0.0823 -178.6505 2.5914 -0.0687 -178.8268 178.0478 -4.3078 -6.9078 170.7366 -6.2006 173.299 178.3968 -2.1037 5.7483 -173.4477 -179.0449 1.7591 -179.551 -0.8507 0.9123 179.6126 179.5996 -0.2414 -0.1101 -179.9511 0.0834 -179.6189 178.8211 -0.8812 -179.4461 0.5983 -0.2672 179.7772 179.7666 0.717 1.0713 -177.9782 -179.9285 0.1244 -0.0862 179.9668 179.9697 -1.0343 -0.0749 178.921 179.9392 -0.1111 -0.3511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 AuxInfo=1/0/N:22,20,14,18,17,16,8,21,19,9,15,11,13,7,12,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s3s8s10;s1s10;s2s9;s9;s4s10;s12;s13;s15;s5s16s18;s14;s6s17s20;s2;s7;s8;s8;s14;s16;s17;s18;s20;s4;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.946262 0.000000 4.113198 5.342415 0.000000 4.784265 7.293952 2.615108 0.000000 4.649930 8.403621 6.443633 4.815476 0.000000 6.164631 4.869015 8.770571 10.491953 10.335440 0.000000 1.486767 2.707439 3.577907 5.044066 5.995967 5.652431 0.000000 2.479252 3.536655 2.379436 4.292283 6.366344 6.412939 1.520003 0.000000 2.344802 2.327613 4.853182 6.454793 6.971007 4.154063 1.498399 2.522741 0.000000 2.437985 5.342571 2.380925 2.350139 4.176630 8.267211 2.842780 2.503043 4.224684 0.000000 2.914011 4.688491 1.209143 2.796287 5.640091 7.882215 2.529105 1.522452 3.865094 1.466031 0.000000 1.354227 5.017566 3.635056 3.631351 3.612461 7.473860 2.438048 2.822941 3.602973 1.419072 2.509701 0.000000 3.574759 1.371433 5.660049 7.508893 8.181313 3.664268 2.525483 3.465279 1.416593 5.366319 4.832878 4.827312 0.000000 2.746610 3.620345 5.623326 6.986321 6.976538 3.617643 2.530372 3.288105 1.401955 4.744154 4.576352 3.952864 2.422169 0.000000 3.681352 6.689220 2.939805 1.355629 3.665778 9.635079 4.247244 3.829352 5.627247 1.414349 2.524122 2.411864 6.771229 6.069104 0.000000 2.316264 6.132982 4.847894 4.166839 2.334182 8.187418 3.684382 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2.369954 9.725465 4.634864 11.127539 11.470906 10.788496 0.000000 6.990921 4.953266 9.191289 11.256554 11.516920 0.989152 6.206136 6.909791 4.716274 9.020109 8.413004 8.361736 3.932931 4.416445 10.447869 9.230142 2.531282 11.168472 10.605322 3.243722 1.990289 4.931516 6.562196 6.665687 6.848869 5.376856 8.954786 2.361528 12.264958 3.571714 12.203360 4.611341 4.606507 6.023595 12.439740 0.000000 0.5401691 0.1417677 0.1195094 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10850 LenP2D= 34601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.35D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.70177050988 -1067.83125731191 -0.129486802029 -1067.96194368481 -0.130686372896 -1065.05976203792 2.902181646885 -1067.76910800125 -2.709345963330 -1068.06591331094 -0.296805309684 -1068.08016428310 -0.014250972157 -1068.08208213216 -0.001917849067 -1068.08255894901 -0.000476816844 -1068.08256705710 -0.000008108092 -1068.08251570419 0.000051352910 -1068.08251434176 0.000001362432 -1068.08251652616 -0.000002184404 -1068.08251653905 -0.000000012889 -1068.08251659202 -0.000000052968 -1068.08251659745 -0.000000005434 -1068.08251659765 -0.000000000204 -1068.08251659767 -0.000000000020 -1068.08251659768 -0.000000000006 -1068.08251660 19 1.064376214358e+03 -5.992582073802e+03 2.113621362274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06238298e-01 -1.93268164e-01 8.68560699e-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 8 8 8 8 8 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 -0.016303905 -0.005909593 -0.002240088 0.006359815 0.010085757 0.010715994 0.031453640 0.078251107 -0.005568150 0.023701894 0.025288283 -0.004980793 0.018639388 -0.027097477 0.002543913 -0.030802445 -0.007806996 -0.006027397 -0.000821622 -0.007258082 0.009229159 -0.009574091 0.009539426 -0.006721116 -0.007588213 0.001376736 0.004418160 0.001041882 -0.002823597 0.002838485 -0.030948538 -0.058640881 0.005321528 0.011250141 -0.007983213 -0.001042109 0.010722899 -0.005077567 -0.009750004 0.010790412 0.000039274 -0.004716640 0.000409113 -0.011173899 0.002057760 0.001282531 0.004310481 -0.000679800 0.004929371 -0.002157612 -0.002558635 -0.012213378 0.002759120 0.000450231 -0.006095312 0.004968921 -0.000862866 -0.001636588 -0.000773006 -0.000948725 0.007787719 -0.000653705 -0.002003114 0.013832617 0.004020063 0.002922408 -0.003944938 0.003845095 -0.008255329 0.004131423 -0.003647918 0.002382278 0.000042103 -0.004466627 0.001779834 -0.000218763 -0.000569439 0.000781452 -0.000922300 -0.001963290 0.000823148 -0.008014878 0.003293103 0.005080724 0.012522795 -0.000025503 -0.000763867 -0.002316304 -0.002160880 -0.002370169 -0.004260646 -0.001019900 0.000054265 -0.006614831 -0.003442021 0.005152793 -0.007589555 0.004879786 -0.001015100 -0.006633017 0.002817480 0.004572522 -0.003349660 -0.000227266 0.000248268 0.000951240 -0.000596160 -0.000869020 0.078251107 0.012880581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.10086556818 -1068.10094439195 -0.000078823772 -1068.10094357804 0.000000813912 -1068.10091117032 0.000032407724 -1068.10091093220 0.000000238114 -1068.10091149979 -0.000000567588 -1068.10091158266 -0.000000082870 -1068.10091162921 -0.000000046550 -1068.10091162998 -0.000000000764 -1068.10091163007 -0.000000000093 -1068.10091163013 -0.000000000061 -1068.10091163 11 1.063191742006e+03 -5.943418089429e+03 2.089634221999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809844 -18.803708 -18.802851 -18.798558 -18.796549 -18.733818 -9.990803 -9.989630 -9.981889 -9.977580 -9.974725 -9.973821 -9.968742 -9.960818 -9.920015 -9.919242 -9.915548 -9.913614 -9.907973 -9.904987 -9.900042 -9.898919 -0.989356 -0.985939 -0.980434 -0.977962 -0.973701 -0.928707 -0.790459 -0.781598 -0.732548 -0.706409 -0.692190 -0.683980 -0.674473 -0.643724 -0.608149 -0.591779 -0.574279 -0.559401 -0.536382 -0.510699 -0.506131 -0.498377 -0.495195 -0.470534 -0.455939 -0.450988 -0.431697 -0.428307 -0.421741 -0.421345 -0.401923 -0.389502 -0.383733 -0.383130 -0.375475 -0.372192 -0.360551 -0.352036 -0.349036 -0.344137 -0.343846 -0.336511 -0.330831 -0.320662 -0.316744 -0.312342 -0.306584 -0.293291 -0.289140 -0.282483 -0.265672 -0.247945 -0.216676 -0.207956 -0.200941 -0.192347 -0.178395 -0.078694 -0.036975 -0.035952 -0.026276 0.003161 0.013485 0.022168 0.027456 0.033717 0.054701 0.075612 0.080575 0.087369 0.100188 0.104520 0.119274 0.128092 0.137812 0.146339 0.151671 0.157003 0.158649 0.161202 0.167606 0.172996 0.175577 0.184047 0.186932 0.194076 0.200495 0.203534 0.214105 0.224534 0.230917 0.238303 0.250751 0.253736 0.260942 0.266237 0.277313 0.280076 0.284682 0.286956 0.300134 0.303665 0.308374 0.314451 0.317212 0.322982 0.331747 0.337226 0.346145 0.350211 0.352914 0.354987 0.365982 0.370927 0.375242 0.382513 0.390643 0.396336 0.400524 0.406091 0.412430 0.417631 0.422187 0.423951 0.429366 0.435990 0.445349 0.447608 0.453318 0.469142 0.485474 0.492786 0.514698 0.518063 0.522562 0.527903 0.546299 0.555425 0.565154 0.575066 0.591756 0.608953 0.614870 0.619408 0.636768 0.656206 0.661203 0.674409 0.678416 0.695532 0.697187 0.702529 0.723360 0.724248 0.732115 0.758426 0.778475 0.798140 0.813372 0.824854 0.835374 0.837337 0.842307 0.854028 0.871329 0.874769 0.878746 0.915360 0.922466 0.937878 0.939520 0.956551 0.974177 0.982462 1.002187 1.018972 1.021297 1.041697 1.048931 1.054623 1.057614 1.085454 1.094605 1.127660 1.130986 1.146854 1.158395 1.177295 1.187135 1.207508 1.247774 1.252097 1.276300 1.315050 1.337811 1.396422 1.442869 1.480899 1.663871 1.697848 1.707549 1.739508 1.798217 1.846157 22.245921 22.354626 22.497262 22.504955 22.522642 22.562107 22.572863 22.590636 22.619271 22.661988 22.678124 22.684219 22.701007 22.707659 22.770932 22.787056 41.487747 41.508250 41.518158 41.557133 41.568003 41.582520 29.116754 29.116389 29.116239 29.115570 29.116939 29.116921 15.956250 15.957204 15.955346 15.956210 15.955576 15.957042 15.958495 15.958247 15.953138 15.952627 15.953281 15.952942 15.954676 15.952574 15.954376 15.953893 2.568219 2.577729 2.495393 2.532360 2.585182 2.638457 1.616012 1.647707 1.636408 1.758323 1.715437 1.771550 1.696595 1.655406 1.663845 1.766547 1.724754 1.664764 1.721367 1.853688 1.534863 1.494502 1.595663 1.686919 1.487247 1.539383 1.449023 1.479499 1.324981 1.385377 1.356403 1.326428 1.435398 1.382710 1.434376 1.330198 1.326736 1.717878 1.722347 1.780843 2.182408 2.020522 1.932663 1.671179 1.659222 1.844624 2.306851 1.842375 1.985660 2.171409 1.618897 2.067220 1.556078 1.793249 1.744032 1.839069 2.299206 2.019290 1.702015 1.539414 1.755201 1.868317 1.426163 1.610158 1.639552 1.852830 2.223310 1.801978 1.338716 1.702125 1.829630 1.874668 1.151605 1.489588 1.477911 1.659757 1.750766 1.686952 1.343296 1.661687 1.842948 2.018924 2.163454 1.848549 2.045784 1.574825 1.753715 1.702670 1.786519 1.483229 1.375842 1.694653 1.368421 1.499848 1.516526 1.522064 1.600560 1.503355 1.379440 1.411089 1.279911 1.796407 1.579273 1.342037 1.693075 1.582193 1.419813 1.900155 1.478010 1.845186 2.119295 1.796680 1.992896 1.722527 2.057250 2.432620 1.769934 2.507763 2.491355 1.835795 2.200607 1.633563 1.939620 1.727418 2.377011 1.663137 2.008178 1.815253 2.069454 2.188076 2.042924 2.139303 2.239844 1.962726 2.054661 1.966115 2.034302 2.345132 2.624166 2.265751 2.763929 2.763162 2.671070 2.372145 2.397283 2.489899 2.416916 2.540278 2.620406 2.424297 2.534056 2.609078 2.585850 2.512299 2.350169 2.362439 2.609343 2.508805 2.535017 2.465890 2.576805 2.867566 2.673060 3.133621 2.877779 2.790931 2.728825 2.650892 2.796421 2.831594 2.782624 2.887518 2.716733 2.924071 2.821597 2.829183 2.908732 2.661086 2.744439 2.765279 2.829681 2.977232 2.804895 2.922113 2.897846 3.026193 2.737466 2.961888 2.818881 2.901085 2.871963 2.812676 2.902656 2.825988 2.824821 2.900504 3.035905 3.302493 5.045658 5.124831 5.123583 5.111124 5.373886 5.413785 57.411204 57.407107 57.406551 57.392418 57.408411 57.409676 57.408032 57.406547 57.407066 57.394015 57.389207 57.396280 57.396846 57.394585 57.384299 57.384860 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85931 0.94342 0.92789 0.99135 1.15989 1.27501 0.20151 0.35441 0.44647 1.13231 0.85938 0.94209 0.90635 1.15816 1.13657 1.13884 0.35996 0.32147 0.32442 1.13255 0.85912 0.97890 0.86332 1.31911 1.07910 0.96271 0.40966 0.23542 0.35170 1.13235 0.85934 0.95642 0.89821 1.02704 1.11898 1.29780 0.22030 0.35648 0.51085 1.13231 0.85943 0.95021 0.89781 1.02330 1.12090 1.30945 0.22482 0.37666 0.52632 1.13231 0.85943 0.94899 0.89995 0.98048 1.23442 1.23787 0.22883 0.45295 0.45636 1.17444 0.81392 0.74215 0.63114 0.84165 0.76348 0.94434 0.05672 0.00381 0.16050 1.17424 0.81407 0.72559 0.65568 0.87952 0.90187 0.91398 0.11541 0.16132 0.20907 1.17427 0.81390 0.74527 0.42723 0.88184 0.87640 0.86755 -0.15446 0.03753 0.03883 1.17420 0.81394 0.73858 0.44678 0.88770 0.89471 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0.51135 0.23410 0.50520 0.22453 0.50482 0.24332 0.51225 0.21521 0.50611 0.21123 0.51298 0.25377 0.51075 0.27256 0.51088 0.23686 0.48537 0.15887 0.51149 0.26697 0.51167 0.26698 0.51221 0.23629 0.48405 0.15723 0.48571 0.16221 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 O O O O O 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 -0.291601 -0.279554 -0.191603 -0.377778 -0.421212 -0.431596 -0.132161 -0.550752 0.291639 0.089429 0.104725 0.306835 0.188299 -0.336605 0.215804 -0.571354 -0.547723 -0.632536 0.375269 -0.374119 0.304759 -0.533209 0.254550 0.270271 0.251858 0.272541 0.282667 0.233253 0.216694 0.252256 0.355760 0.221541 0.221349 0.251501 0.358723 0.352082 0.00000 2.72090514e-02 -1.36403110e-01 8.54807470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0692 -0.3467 2.1727 2.2013 -70.0395 -141.7041 -124.6240 -23.5515 -12.6632 5.0427 42.0830 -29.5816 -12.5015 -23.5515 -12.6632 5.0427 163.9218 -38.2240 8.5740 -49.6071 23.9605 68.5748 -23.4786 9.1951 8.0171 -17.8818 -5439.6520 -2118.0278 -614.0910 -371.0270 -257.4544 80.1923 -202.9567 59.7207 -208.2293 -1744.3919 -1578.1084 -388.0099 -46.2394 7.7837 42.5268 0 -1068.1009116 8.343E-9 1.712E-5 31.2876974,-21.99316,-9.2945375,-17.5099424,-9.4147707,3.7491486 C01 [X(C16H14O6)] 0.0272091 -0.1364031 0.8548075 @ 0.000015416 0.000037342 0.000038540 -0.000000255 -0.000006098 -0.000009290 0.000013576 0.000027758 0.000014937 -0.000002271 0.000019645 -0.000012115 0.000007233 -0.000009502 -0.000008442 -0.000006564 -0.000012163 0.000020851 -0.000018776 -0.000039522 -0.000001136 -0.000012668 0.000017530 0.000009086 0.000014820 -0.000014700 -0.000003431 -0.000015823 0.000045678 0.000015630 0.000017000 -0.000052922 -0.000030994 -0.000022940 -0.000019413 -0.000045944 -0.000033744 0.000014846 -0.000023398 0.000012807 -0.000011234 0.000011083 -0.000012225 -0.000042770 0.000010701 0.000017751 -0.000015160 -0.000001538 0.000005861 0.000014886 0.000028893 0.000029571 0.000010182 -0.000013462 -0.000038289 0.000023360 0.000026985 -0.000011850 0.000000245 -0.000010306 0.000030598 0.000017213 -0.000002870 -0.000015170 -0.000020510 -0.000005495 0.000009255 0.000001805 -0.000002001 0.000006586 -0.000002341 -0.000002695 0.000000162 -0.000000118 -0.000003207 -0.000001487 -0.000002263 -0.000001566 -0.000000998 0.000005761 -0.000000798 -0.000001537 0.000006444 0.000009028 -0.000013010 -0.000003266 -0.000004902 0.000006876 0.000005121 0.000002500 0.000009384 0.000000504 0.000005743 0.000004721 0.000004816 -0.000005258 0.000003778 -0.000008366 -0.000003169 0.000001175 0.000002742 0.000004224 0.000009208 -0.000002668 -0.000001544 -0.000008173 0.000007137 -0.000004640 288.1675999999998 AuxInfo=1/0/N:22,20,14,18,17,16,8,21,19,9,15,11,13,7,12,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s3s8s10;s1s10;s2s9;s9;s4s10;s12;s13;s15;s5s16s18;s14;s6s17s20;s2;s7;s8;s8;s14;s16;s17;s18;s20;s4;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000185880 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:22,20,14,18,17,16,8,21,19,9,15,11,13,7,12,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s3s8s10;s1s10;s2s9;s9;s4s10;s12;s13;s15;s5s16s18;s14;s6s17s20;s2;s7;s8;s8;s14;s16;s17;s18;s20;s4;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9306.inp" -scrdir="/scratch/" chk=000185880-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 000185880 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000142 0.000036 0.020861 0.004678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.4911951034 248 584 248 79 79 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 36 36 36 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 0 288.1675999999998 AuxInfo=1/0/N:22,20,14,18,17,16,8,21,19,9,15,11,13,7,12,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s3s8s10;s1s10;s2s9;s9;s4s10;s12;s13;s15;s5s16s18;s14;s6s17s20;s2;s7;s8;s8;s14;s16;s17;s18;s20;s4;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.172695 0.000000 4.198875 4.929817 0.000000 4.906232 7.064715 2.735385 0.000000 4.744434 8.643086 6.589437 4.896998 0.000000 6.380901 4.955292 8.871556 10.806321 10.809122 0.000000 1.492730 2.755651 3.650870 5.134271 6.058773 5.756451 0.000000 2.468810 3.237968 2.431204 4.432989 6.465672 6.508769 1.537966 0.000000 2.422760 2.387118 4.922301 6.615652 7.152659 4.242172 1.514604 2.556486 0.000000 2.487612 5.212603 2.444148 2.423701 4.259389 8.511799 2.856877 2.542158 4.318441 0.000000 2.937528 4.371798 1.264828 2.914881 5.737993 8.008885 2.543268 1.536083 3.909740 1.485232 0.000000 1.395106 5.117122 3.714720 3.712801 3.676762 7.763506 2.449599 2.846042 3.713723 1.439652 2.531206 0.000000 3.732615 1.407095 5.467805 7.475912 8.422934 3.743563 2.532517 3.295533 1.422445 5.343586 4.677861 4.937684 0.000000 2.774239 3.681841 5.917274 7.385964 7.213243 3.694716 2.568006 3.510162 1.411639 5.009431 4.823983 4.135072 2.431962 0.000000 3.747068 6.541948 3.017345 1.393922 3.739147 9.927638 4.272731 3.896239 5.739730 1.432967 2.573117 2.439831 6.756797 6.376535 0.000000 2.358558 6.337247 4.932218 4.230306 2.387372 8.559178 3.696502 4.239749 4.773823 2.498382 3.838071 1.407342 6.054982 4.925191 2.836396 0.000000 4.870456 2.487723 6.787995 8.850795 9.549215 2.470912 3.844330 4.568759 2.471579 6.680242 6.019927 6.169537 1.414103 2.823075 8.104646 7.193430 0.000000 4.207645 7.541321 4.424855 2.432928 2.465042 10.575274 5.096910 5.009443 6.485517 2.485876 3.862814 2.815566 7.620755 6.926569 1.412577 2.458500 8.919856 0.000000 3.654388 7.441185 5.200647 3.719157 1.399624 9.945800 4.851948 5.130641 6.067172 2.860687 4.340806 2.420588 7.306520 6.292119 2.441513 1.406075 8.506903 1.416134 0.000000 4.170774 4.230038 7.156509 8.771050 8.485907 2.401237 3.866116 4.725535 2.464544 6.410204 6.132866 5.537956 2.825527 1.410404 7.783812 6.258268 2.459833 8.324663 7.640188 0.000000 5.029185 3.755651 7.521348 9.413740 9.561827 1.407150 4.350075 5.145458 2.836072 7.120110 6.628590 6.404122 2.437788 2.430208 8.539157 7.264391 1.416850 9.214643 8.637107 1.409839 0.000000 5.625885 1.464267 5.983634 8.231910 10.027979 5.218194 4.217169 4.572285 3.734561 6.559729 5.626181 6.546364 2.463956 4.894509 7.833679 7.755947 2.886650 8.875924 8.830342 5.140401 4.302472 0.000000 2.107674 2.498597 3.732557 5.106783 6.175903 6.228332 1.109026 2.170356 2.162772 3.027628 2.769355 2.767647 2.728806 3.375830 4.320035 3.934137 4.104565 5.149301 4.980620 4.563450 4.839947 3.856001 0.000000 3.429575 2.702912 2.562902 5.009211 7.495010 6.410261 2.177963 1.101946 2.828130 3.435734 2.157085 3.878786 3.071583 3.957665 4.702111 5.282875 4.297628 5.917712 6.142344 4.975085 5.101233 3.841608 2.518757 0.000000 2.728052 3.932414 2.974085 4.839025 6.621147 6.356235 2.171916 1.108364 2.786217 2.996828 2.168400 3.158082 3.669155 3.336930 4.274065 4.435822 4.739992 5.294551 5.342617 4.482772 5.063595 5.241558 3.085551 1.789401 0.000000 2.387605 4.542313 5.914027 7.037231 6.401247 4.572695 2.765753 3.643612 2.156784 4.661490 4.741813 3.629046 3.418052 1.093243 5.928147 4.215795 3.916138 6.315788 5.570968 2.173843 3.424021 5.850319 3.669373 4.342010 3.325363 0.000000 2.562581 6.580073 5.869590 5.321274 2.611338 8.232299 4.016541 4.829432 4.808297 3.482599 4.703404 2.174343 6.115330 4.714750 3.927387 1.091196 7.111761 3.449098 2.177157 5.933661 7.018620 7.986965 4.293573 5.864301 4.954167 3.924916 0.000000 5.854710 2.768859 7.399575 9.590390 10.524228 2.725438 4.721691 5.342174 3.467284 7.521865 6.755887 7.110219 2.189885 3.918866 8.932463 8.171299 1.095817 9.808931 9.458490 3.449671 2.183435 2.570427 4.828721 4.889473 5.585479 5.011938 8.119272 0.000000 5.305938 8.551243 5.115100 2.677100 2.730714 11.673483 6.170310 6.004292 7.575965 3.477355 4.750305 3.914282 8.689969 8.021371 2.181769 3.452901 10.002624 1.098765 2.189621 9.417732 10.312490 9.852248 6.176351 6.865730 6.279231 7.391812 4.356524 10.877437 0.000000 4.812744 5.322951 7.996976 9.468766 8.776172 2.599564 4.757626 5.584443 3.460393 7.102563 6.940490 6.130589 3.918304 2.191800 8.421823 6.681912 3.442092 8.845122 8.054270 1.092931 2.165463 6.207174 5.511497 5.921648 5.204870 2.531253 6.233453 4.340335 9.921145 0.000000 5.694682 8.027787 3.688817 0.991858 4.848793 11.731583 6.050548 5.404475 7.536002 3.261132 3.897343 4.411215 8.431950 8.252481 1.972091 4.671794 9.807050 2.467093 3.875021 9.648292 10.339628 9.188895 6.004697 6.000164 5.763983 7.835485 5.746150 10.559066 2.277083 10.306449 0.000000 6.026518 2.132152 6.901531 8.992622 10.370174 4.985639 4.741881 5.369550 4.092462 7.214822 6.436999 7.030667 2.780566 5.110441 8.491546 8.129102 2.873811 9.428386 9.257052 5.182715 4.224130 1.107313 4.310710 4.770016 6.033219 6.101246 8.236106 2.379139 10.418230 6.201451 9.929997 0.000000 6.202010 2.131714 6.331227 8.769403 10.746424 4.990271 4.763581 4.896592 4.122716 7.127334 6.058869 7.162872 2.797857 5.142260 8.429985 8.424107 2.879118 9.532412 9.517153 5.207935 4.237136 1.107306 4.611935 4.054353 5.391196 6.143265 8.663504 2.360236 10.516134 6.229172 9.746450 1.811921 0.000000 6.001328 2.047829 5.748487 7.962879 10.141680 6.316402 4.580977 4.773945 4.433758 6.554469 5.574826 6.732064 3.336846 5.713838 7.714251 7.962009 3.957792 8.812486 8.911563 6.117097 5.367242 1.099676 4.037435 3.966359 5.578317 6.589374 8.304386 3.664571 9.722912 7.199428 8.893036 1.804917 1.803322 0.000000 5.579854 9.379818 6.914429 4.883055 0.989364 11.744629 6.823525 7.098579 7.998126 4.735193 6.204823 4.402763 9.245749 8.121864 3.930654 3.233749 10.416230 2.529611 1.986525 9.418195 10.478161 10.746830 6.895662 8.100340 7.269654 7.320334 3.584374 11.375138 2.369954 9.725465 4.634864 11.127539 11.470906 10.788496 0.000000 6.990921 4.953265 9.191289 11.256554 11.516919 0.989153 6.206136 6.909791 4.716273 9.020109 8.413004 8.361737 3.932931 4.416445 10.447869 9.230141 2.531282 11.168472 10.605323 3.243721 1.990289 4.931515 6.562195 6.665686 6.848869 5.376856 8.954786 2.361527 12.264958 3.571714 12.203361 4.611341 4.606507 6.023593 12.439740 0.000000 C16H14O6 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 0 288.1675999999998 AuxInfo=1/0/N:22,20,14,18,17,16,8,21,19,9,15,11,13,7,12,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;;s3s8s10;s1s10;s2s9;s9;s4s10;s12;s13;s15;s5s16s18;s14;s6s17s20;s2;s7;s8;s8;s14;s16;s17;s18;s20;s4;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5401691 0.1417677 0.1195094 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= 12880 NPrTT= 66934 LenC2= 10850 LenP2D= 34601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.35D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.73204421021 -1067.76523774745 -0.033193537238 -1067.51454707486 0.250690672584 -1067.88899891923 -0.374451844366 -1068.02708828554 -0.138089366306 -1068.09216481934 -0.065076533804 -1068.09892234699 -0.006757527647 -1068.10031598748 -0.001393640494 -1068.10074509309 -0.000429105609 -1068.10076399374 -0.000018900651 -1068.10076947159 -0.000005477847 -1068.10085549630 -0.000086024714 -1068.10085571228 -0.000000215974 -1068.10085572414 -0.000000011860 -1068.10085590836 -0.000000184227 -1068.10085592528 -0.000000016916 -1068.10085592658 -0.000000001304 -1068.10085592668 -0.000000000099 -1068.10085592669 -0.000000000011 -1068.10085593 19 1.063192131755e+03 -5.943418826502e+03 2.089634643717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408932. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.59D+02 1.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.94D+02 2.27D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 9.61D-01 1.01D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D-03 2.46D-03. 91 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.77D-07 4.09D-05. 21 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D-11 2.33D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.57D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.185 -5.206 214.243 8.374 0.792 108.359 483.937 -3.207 482.389 21.011 -8.314 185.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3131.900S 2017-10-10T06:44:24.000+02:00 -18.80984 -18.80371 -18.80285 -18.79854 -18.79655 -18.73382 -9.99080 -9.98963 -9.98188 -9.97758 -9.97471 -9.97382 -9.96874 -9.96082 -9.92001 -9.91924 -9.91554 -9.91360 -9.90796 -9.90499 -9.90003 -9.89892 -0.98935 -0.98594 -0.98043 -0.97796 -0.97370 -0.92871 -0.79046 -0.78160 -0.73254 -0.70640 -0.69219 -0.68398 -0.67447 -0.64372 -0.60815 -0.59178 -0.57428 -0.55940 -0.53638 -0.51070 -0.50613 -0.49837 -0.49519 -0.47053 -0.45593 -0.45098 -0.43169 -0.42830 -0.42174 -0.42134 -0.40192 -0.38950 -0.38373 -0.38313 -0.37547 -0.37219 -0.36055 -0.35203 -0.34903 -0.34413 -0.34384 -0.33651 -0.33083 -0.32066 -0.31674 -0.31234 -0.30658 -0.29329 -0.28914 -0.28248 -0.26567 -0.24794 -0.21667 -0.20795 -0.20094 -0.19235 -0.17840 -0.07869 -0.03697 -0.03595 -0.02627 0.00316 0.01349 0.02217 0.02746 0.03372 0.05471 0.07561 0.08058 0.08737 0.10019 0.10453 0.11927 0.12810 0.13782 0.14634 0.15167 0.15701 0.15865 0.16121 0.16761 0.17301 0.17559 0.18405 0.18694 0.19409 0.20051 0.20354 0.21411 0.22454 0.23093 0.23830 0.25075 0.25376 0.26095 0.26623 0.27734 0.28008 0.28472 0.28696 0.30015 0.30367 0.30838 0.31446 0.31722 0.32300 0.33177 0.33723 0.34616 0.35021 0.35291 0.35500 0.36598 0.37096 0.37526 0.38254 0.39066 0.39635 0.40053 0.40611 0.41246 0.41765 0.42218 0.42395 0.42937 0.43602 0.44534 0.44764 0.45334 0.46914 0.48549 0.49278 0.51471 0.51807 0.52256 0.52790 0.54631 0.55545 0.56518 0.57508 0.59177 0.60896 0.61488 0.61942 0.63677 0.65621 0.66122 0.67441 0.67843 0.69555 0.69719 0.70253 0.72336 0.72425 0.73214 0.75842 0.77847 0.79814 0.81338 0.82488 0.83535 0.83734 0.84230 0.85403 0.87134 0.87477 0.87875 0.91534 0.92248 0.93788 0.93953 0.95656 0.97419 0.98248 1.00220 1.01900 1.02132 1.04171 1.04893 1.05464 1.05762 1.08545 1.09462 1.12763 1.13099 1.14685 1.15841 1.17728 1.18713 1.20754 1.24777 1.25210 1.27632 1.31504 1.33780 1.39641 1.44287 1.48091 1.66388 1.69787 1.70757 1.73950 1.79822 1.84617 22.24593 22.35463 22.49727 22.50496 22.52265 22.56211 22.57287 22.59064 22.61927 22.66199 22.67812 22.68423 22.70101 22.70767 22.77094 22.78706 41.48775 41.50825 41.51816 41.55713 41.56801 41.58253 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 O O O O O 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 -0.291648 -0.279574 -0.191568 -0.377756 -0.421212 -0.431590 -0.132086 -0.550810 0.291891 0.089583 0.104548 0.306882 0.188441 -0.336665 0.215747 -0.571455 -0.547874 -0.632487 0.375334 -0.374163 0.304598 -0.533160 0.254564 0.270268 0.251879 0.272535 0.282683 0.233256 0.216668 0.252285 0.355755 0.221515 0.221335 0.251486 0.358713 0.352084 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 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.291648 -0.279574 -0.191568 -0.022001 -0.062499 -0.079507 0.122479 -0.028663 0.291891 0.089583 0.104548 0.306882 0.188441 -0.064129 0.215747 -0.288773 -0.314619 -0.415819 0.375334 -0.121879 0.304598 0.161175 0.00000 7.25787782e-03 1.43146014e-01 8.54089874e-01 2.90185485e+02 -5.20579020e+00 2.14243277e+02 8.37431548e+00 7.91887044e-01 1.08358883e+02 -1.8189 -0.0009 -0.0007 -0.0001 3.0819 6.1564 25.3380 34.8742 53.1453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2889 34.7946 53.1449 65.8753 98.1442 102.3378 141.9877 157.5007 178.2115 196.8701 206.3610 229.0836 237.1153 259.3144 265.4340 288.3990 320.1012 322.8313 347.7375 367.0944 378.7306 380.2316 404.4927 431.0400 443.1918 457.2262 495.0670 509.3078 525.5309 528.3585 552.7129 586.4130 600.1436 614.7935 618.0891 638.3427 660.5698 683.1465 710.1574 724.3316 740.6158 774.9498 802.6862 826.9306 835.0796 851.0638 867.4937 916.1114 959.4157 966.2206 996.0519 1003.5140 1027.4936 1032.7868 1064.9880 1100.8316 1113.8874 1118.2128 1130.2644 1154.5035 1166.1758 1174.1459 1175.6702 1187.4259 1203.3013 1212.5650 1258.3016 1274.8928 1281.3918 1290.8363 1308.9141 1343.0570 1350.3727 1394.0834 1402.3899 1418.5290 1427.8223 1433.2893 1445.7929 1468.1604 1472.1339 1499.5597 1506.0229 1578.2656 1596.3409 1607.2342 1624.2733 1636.2441 2961.5187 2985.2006 3000.6170 3050.8392 3096.9333 3107.8695 3127.3961 3140.0868 3164.6158 3184.6334 3196.0909 3540.5559 3583.1365 3584.0101 5.5056 6.4650 6.2246 8.9376 3.4370 3.6490 4.4439 5.2165 5.4496 1.9583 6.2667 5.3214 4.8381 6.3582 1.7267 4.5033 5.2038 1.1264 6.7074 1.1185 4.0679 6.7153 1.2174 4.9099 3.4394 3.4839 4.7206 5.6593 7.1182 4.2261 6.3840 4.4912 3.6776 3.8412 3.8586 3.8836 5.3407 4.2536 5.4791 2.8600 2.6362 2.2465 1.9182 1.7857 2.8888 1.7003 4.1227 5.6019 2.0639 1.7619 4.3964 4.5260 4.9318 5.3049 3.7737 1.9407 1.2586 1.5900 1.6441 1.3443 1.3939 1.4909 1.4345 1.3686 1.5902 1.9301 1.5453 2.8596 1.8675 2.1377 1.3567 2.4131 2.9832 6.2019 5.7907 2.2448 1.1274 3.3476 1.4381 1.0578 1.0875 3.4547 2.8564 8.0097 8.3738 6.8933 7.0403 7.2090 1.0329 1.0791 1.0701 1.1042 1.0956 1.0915 1.0993 1.0907 1.0882 1.0969 1.0930 1.0657 1.0661 1.0661 0.0021 0.0046 0.0104 0.0229 0.0195 0.0225 0.0528 0.0762 0.1020 0.0447 0.1572 0.1645 0.1603 0.2519 0.0717 0.2207 0.3142 0.0692 0.4779 0.0888 0.3438 0.5720 0.1174 0.5375 0.3980 0.4291 0.6817 0.8649 1.1583 0.6951 1.1491 0.9099 0.7804 0.8554 0.8685 0.9324 1.3731 1.1696 1.6281 0.8841 0.8520 0.7949 0.7282 0.7194 1.1869 0.7256 1.8279 2.7700 1.1193 0.9691 2.5699 2.6854 3.0677 3.3338 2.5218 1.3857 0.9200 1.1714 1.2375 1.0557 1.1169 1.2110 1.1682 1.1370 1.3566 1.6720 1.4415 2.7384 1.8067 2.0987 1.3695 2.5645 3.2051 7.1016 6.7100 2.6614 1.3542 4.0518 1.7711 1.3433 1.3886 4.5771 3.8171 11.7552 12.5726 10.4915 10.9436 11.3717 5.3377 5.6656 5.6767 6.0551 6.1913 6.2116 6.3350 6.3365 6.4211 6.5542 6.5783 7.8711 8.0647 8.0682 2.4784 3.6063 1.9329 1.1364 0.9441 6.0745 3.0151 0.0070 2.6315 0.5488 0.1483 3.6015 7.0782 4.3402 2.6283 6.7383 11.5555 129.3085 2.1972 156.7015 13.2584 8.9288 80.2384 4.6402 10.8925 21.4814 5.0382 14.7118 11.6548 14.6243 1.4353 6.6150 15.6904 24.4050 4.0390 2.9155 24.0608 1.2405 3.7257 8.6659 12.7714 35.1355 17.2162 30.7182 42.3724 38.5366 5.1923 51.7632 12.4246 6.6751 45.8703 43.9994 245.1195 96.6247 68.0802 81.4890 0.7427 335.8427 230.3305 28.5279 28.8651 26.6320 53.2094 10.5586 31.0582 59.9602 27.1228 210.2102 18.6284 53.3655 51.5216 52.0671 11.1659 96.8484 13.4176 30.7137 14.4188 127.5838 23.6989 21.3859 47.3461 36.5664 84.9265 20.6165 484.6125 99.9298 155.3112 343.6172 67.2438 4.3075 14.4067 42.8175 3.6536 14.4026 15.1606 13.1489 2.8248 4.0891 0.2354 24.7636 61.8567 36.5584 8 8 8 8 8 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 0.00 0.01 -0.02 0.01 -0.07 0.16 0.02 -0.06 -0.21 0.01 -0.02 -0.09 -0.02 0.06 0.19 -0.01 0.05 -0.06 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