Gaussian 09 GINC-KIMIK2029 CBGUSER 000248778 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,8,9,11,12,10,6,13,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s5;s6;s6;s7;s8;s9;s3s11s12;s10;s10;s14;s15;s16s17;s3;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26009.inp" -scrdir="/scratch/" chk=000248778.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 000248778 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 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 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 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 19 4 5 7 13 19 5 6 20 7 21 8 9 10 11 22 12 23 14 15 13 24 13 25 16 26 17 27 18 28 18 29 30 31 32 33 1.4659 1.4579 1.2073 1.3747 1.4484 1.5116 1.4832 1.0982 1.5196 1.0976 1.4097 1.3995 1.4943 1.3869 1.0947 1.3981 1.0904 1.4023 1.4026 1.4128 1.0882 1.4009 1.0842 1.3966 1.0904 1.3978 1.093 1.4 1.0889 1.3982 1.0894 1.0899 1.0984 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 5 6 6 11 6 6 12 7 7 14 8 8 13 9 9 13 3 3 11 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 3 3 3 31 31 32 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 19 19 19 19 6 20 6 20 20 7 21 7 21 21 8 9 9 5 10 10 11 22 22 12 23 23 14 15 15 13 24 24 13 25 25 11 12 12 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 118.048 116.8129 112.638 120.327 119.1549 115.9515 115.128 113.7773 121.9574 120.5565 113.7209 120.3661 119.6368 119.9965 120.9841 122.6555 116.3448 120.4506 118.9208 120.6278 120.6207 120.1587 119.2205 121.3728 118.5441 120.068 118.6463 121.8486 119.5049 118.4588 119.9428 121.598 112.5649 125.6094 121.8257 119.8164 120.2835 119.8973 119.9092 119.5843 120.5057 120.0855 119.9809 119.9334 119.974 119.8947 120.1302 120.1402 119.8983 119.9611 101.691 110.3521 110.3504 110.9489 110.967 112.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 6 6 20 20 1 1 5 5 20 20 1 1 4 4 21 21 4 4 9 9 4 4 8 8 2 2 5 5 6 6 22 22 6 6 23 23 7 7 15 15 7 7 14 14 8 8 24 24 9 9 25 25 10 10 26 26 10 10 27 27 14 14 28 28 15 15 29 29 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 19 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 31 32 33 7 21 7 21 8 9 8 9 8 9 2 10 2 10 2 10 11 22 11 22 12 23 12 23 14 15 14 15 13 24 13 24 13 25 13 25 16 26 16 26 17 27 17 27 3 12 3 12 3 11 3 11 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -179.5054 0.5241 179.7606 61.9742 -62.4328 -153.0783 3.6879 1.9983 158.7645 0.2791 -179.4201 -67.3603 112.9404 136.7997 -42.8996 -72.2836 109.112 -140.2342 41.1615 61.5461 -117.0582 -179.9424 -0.2591 -0.2442 179.4391 -179.8537 0.151 0.4459 -179.5494 -143.6752 34.9118 34.9036 -146.5094 -0.043 179.8168 -179.7209 0.1389 -0.35 179.8721 179.6454 -0.1325 178.9922 -0.3946 0.4265 -178.9603 -179.5415 0.1403 -0.9355 178.7463 -179.835 0.1368 0.3018 -179.7264 -179.9736 0.0584 -0.1996 179.8325 0.2694 -179.5484 179.6586 -0.1592 0.7475 -179.6355 -178.9314 0.6856 -0.4578 179.7656 179.36 -0.4165 -0.0527 179.7237 -179.6688 0.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8725 LenP2D= 28441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00092852 0.00000031 0.00000016 0.00000000 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 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 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 2.84896 2.85588 2.39867 2.64922 2.76915 2.87146 2.81529 2.07634 2.85664 2.07046 2.68762 2.67337 2.83304 2.65194 2.07062 2.66953 2.07288 2.68768 2.69064 2.68331 2.06778 2.67828 2.06717 2.66788 2.06873 2.65875 2.06953 2.67156 2.06979 2.67811 2.06999 2.07061 2.07811 2.09283 2.09302 2.05356 2.05479 1.95869 2.12673 1.99182 2.05496 2.03036 1.97296 2.06586 2.03768 2.07257 2.11921 2.09194 2.07201 2.08400 2.11484 2.08407 2.10763 2.07727 2.09759 2.11554 2.08737 2.08028 2.15147 2.05478 2.07677 2.09344 2.12165 2.06806 2.08221 2.08587 2.11509 2.01146 2.17628 2.09543 2.10002 2.11003 2.07285 2.10495 2.05894 2.11929 2.09769 2.09029 2.09521 2.09465 2.09418 2.09435 2.09224 2.09535 2.09559 1.83457 1.94237 1.94330 1.91446 1.91477 1.91292 -3.13680 -0.00147 -3.13919 1.07276 -1.06710 -2.59367 0.06204 0.05015 2.70586 0.38057 -2.76802 -0.84282 2.29177 2.81357 -0.33502 0.84052 -2.32586 -0.34770 2.76910 -2.99360 0.12320 3.12278 -0.05888 -0.01189 3.08963 -3.11964 0.02156 0.01514 -3.12685 -2.95371 0.16775 0.21313 -2.94860 -0.00063 3.13045 -3.10169 0.02939 -0.00578 -3.14066 3.13621 0.00132 3.12123 0.00504 0.00002 -3.11617 -3.12972 0.00764 -0.00738 3.12998 -3.13731 0.01023 0.01447 -3.12117 3.14109 -0.00704 -0.00733 3.12772 0.00863 -3.13199 3.12535 -0.01526 0.00608 -3.13679 -3.13113 0.00919 -0.00997 3.13605 3.13064 -0.00652 0.00263 3.13979 -3.13769 -0.00053 0.00001 0.00051 -0.00073 -0.00007 -0.00012 -0.00056 0.00015 -0.00007 0.00037 -0.00007 -0.00019 -0.00002 -0.00010 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00031 -0.00008 -0.00003 -0.00022 0.00001 -0.00018 -0.00011 0.00015 -0.00004 0.00005 0.00000 -0.00015 -0.00004 -0.00001 0.00001 -0.00005 -0.00007 -0.00033 0.00032 -0.00030 0.00006 0.00018 -0.00029 -0.00046 0.00036 0.00032 -0.00014 -0.00008 0.00016 -0.00015 -0.00001 -0.00018 -0.00001 0.00020 -0.00004 0.00013 -0.00009 0.00006 0.00002 -0.00008 -0.00030 0.00018 0.00013 0.00000 0.00001 -0.00001 -0.00010 0.00004 0.00006 0.00006 -0.00014 0.00008 -0.00002 -0.00024 0.00025 -0.00008 0.00008 -0.00001 -0.00008 0.00014 -0.00006 -0.00004 0.00005 0.00000 0.00009 -0.00011 0.00001 -0.00004 0.00007 -0.00012 0.00001 0.00005 0.00003 0.00009 -0.00001 0.00001 -0.00001 -0.00001 -0.00018 0.00002 -0.00036 -0.00017 0.00033 0.00038 -0.00024 -0.00018 -0.00018 -0.00012 0.00006 0.00004 0.00012 0.00010 -0.00007 -0.00009 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00005 0.00003 0.00004 0.00002 -0.00001 -0.00004 -0.00006 0.00003 -0.00007 0.00002 0.00010 0.00000 0.00008 -0.00002 -0.00008 -0.00003 -0.00006 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00010 0.00003 0.00003 0.00010 0.00002 0.00002 0.00000 0.00017 0.00002 -0.00001 -0.00026 0.00002 0.00000 -0.00002 0.00001 -0.00019 -0.00005 0.00000 0.00001 0.00004 0.00000 0.00002 0.00014 0.00002 0.00001 0.00010 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 0.00002 0.00005 0.00003 -0.00007 0.00005 0.00007 -0.00002 0.00018 -0.00017 0.00005 -0.00005 0.00001 0.00040 0.00020 -0.00061 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00052 0.00032 0.00020 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00008 -0.00013 0.00021 -0.00010 0.00008 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00006 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00010 0.00007 0.00009 0.00007 0.00006 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00018 0.00017 0.00020 0.00019 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 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-0.00010 0.00008 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00006 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00010 0.00007 0.00009 0.00007 0.00006 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00018 0.00017 0.00020 0.00019 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 2.84899 2.85587 2.39857 2.64926 2.76918 2.87156 2.81531 2.07636 2.85664 2.07063 2.68764 2.67336 2.83277 2.65196 2.07063 2.66951 2.07289 2.68749 2.69059 2.68331 2.06779 2.67832 2.06717 2.66790 2.06887 2.65877 2.06955 2.67166 2.06979 2.67812 2.06999 2.07061 2.07811 2.09284 2.09303 2.05360 2.05481 1.95871 2.12678 1.99185 2.05489 2.03041 1.97303 2.06584 2.03786 2.07240 2.11926 2.09189 2.07202 2.08441 2.11504 2.08346 2.10761 2.07727 2.09760 2.11554 2.08737 2.08027 2.15095 2.05510 2.07697 2.09345 2.12165 2.06805 2.08222 2.08585 2.11509 2.01145 2.17630 2.09541 2.09995 2.10990 2.07306 2.10485 2.05902 2.11931 2.09766 2.09029 2.09523 2.09463 2.09419 2.09436 2.09226 2.09534 2.09557 1.83458 1.94235 1.94334 1.91447 1.91476 1.91291 -3.13683 -0.00147 -3.13920 1.07275 -1.06710 -2.59360 0.06204 0.05021 2.70586 0.38059 -2.76801 -0.84280 2.29179 2.81357 -0.33503 0.84062 -2.32579 -0.34761 2.76917 -2.99354 0.12323 3.12279 -0.05887 -0.01188 3.08965 -3.11966 0.02156 0.01512 -3.12685 -2.95353 0.16792 0.21333 -2.94841 -0.00062 3.13045 -3.10168 0.02939 -0.00576 -3.14065 3.13620 0.00131 3.12121 0.00505 0.00001 -3.11615 -3.12971 0.00766 -0.00739 3.12998 -3.13730 0.01020 0.01449 -3.12119 3.14106 -0.00703 -0.00735 3.12774 0.00865 -3.13197 3.12535 -0.01528 0.00609 -3.13677 -3.13113 0.00920 -0.00999 3.13604 3.13063 -0.00653 0.00263 3.13979 -3.13769 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000151 0.003976 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153581e-06 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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 19 4 5 7 13 19 5 6 20 7 21 8 9 10 11 22 12 23 14 15 13 24 13 25 16 26 17 27 18 28 18 29 30 31 32 33 1.5076 1.5113 1.2693 1.4019 1.4654 1.5195 1.4898 1.0988 1.5117 1.0956 1.4222 1.4147 1.4992 1.4033 1.0957 1.4127 1.0969 1.4223 1.4238 1.4199 1.0942 1.4173 1.0939 1.4118 1.0947 1.4069 1.0951 1.4137 1.0953 1.4172 1.0954 1.0957 1.0997 1.1075 1.1076 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 13 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 5 6 6 11 6 6 12 7 7 14 8 8 13 9 9 13 3 3 11 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 3 3 3 31 31 32 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 19 19 19 19 6 20 6 20 20 7 21 7 21 21 8 9 9 5 10 10 11 22 22 12 23 23 14 15 15 13 24 24 13 25 25 11 12 12 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 117.6602 117.7307 112.2245 121.8527 114.1231 117.7405 116.331 113.0422 118.3651 116.7505 118.7495 121.422 119.8595 118.7174 119.4047 121.1711 119.4086 120.7581 119.0189 120.183 121.2114 119.5973 119.1912 123.2701 117.73 118.9901 119.9452 121.5613 118.4908 119.3018 119.5116 121.1855 115.2482 124.6915 120.0593 120.3225 120.8961 118.7658 120.6045 117.9686 121.4265 120.1887 119.7645 120.0467 120.0145 119.9879 119.9976 119.8765 120.0546 120.0685 105.1133 111.2896 111.3427 109.6907 109.7084 109.6023 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 19 19 13 13 13 6 6 20 20 1 1 5 5 20 20 1 1 4 4 21 21 4 4 9 9 4 4 8 8 2 2 5 5 6 6 22 22 6 6 23 23 7 7 15 15 7 7 14 14 8 8 24 24 9 9 25 25 10 10 26 26 10 10 27 27 14 14 28 28 15 15 29 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 19 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 31 32 33 7 21 7 21 8 9 8 9 8 9 2 10 2 10 2 10 11 22 11 22 12 23 12 23 14 15 14 15 13 24 13 24 13 25 13 25 16 26 16 26 17 27 17 27 3 12 3 12 3 11 3 11 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -179.7256 -0.0841 -179.8623 61.4644 -61.1401 -148.6064 3.5546 2.8734 155.0344 21.805 -158.5961 -48.2902 131.3087 161.2057 -19.1954 48.1584 -133.262 -19.9218 158.6577 -171.5207 7.0589 178.9222 -3.3738 -0.6812 177.0228 -178.7421 1.2353 0.8677 -179.155 -169.2349 9.6112 12.2114 -168.9425 -0.0362 179.3613 -177.7136 1.684 -0.331 -179.9467 179.6916 0.0759 178.8335 0.2889 0.0012 -178.5434 -179.3198 0.4376 -0.4228 179.3346 -179.7547 0.5859 0.8293 -178.8301 179.971 -0.4036 -0.4199 179.2054 0.4942 -179.4496 179.0695 -0.8743 0.3481 -179.7248 -179.4008 0.5263 -0.5711 179.6826 179.3725 -0.3737 0.1508 179.8969 -179.7763 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,8,9,11,12,10,6,13,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s5;s6;s6;s7;s8;s9;s3s11s12;s10;s10;s14;s15;s16s17;s3;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098503 0.000000 6.399697 8.875721 0.000000 1.465870 3.661562 5.629965 0.000000 1.457919 2.378142 6.514851 1.511572 0.000000 2.511953 4.953030 4.147326 1.483153 2.597809 0.000000 2.513215 1.207274 7.940455 2.650576 1.519597 3.954406 0.000000 2.858478 5.573343 3.601404 2.510121 3.273480 1.409657 4.775085 0.000000 3.797298 5.881666 3.705469 2.492259 3.613020 1.399541 4.762163 2.432799 0.000000 3.541596 2.374273 8.300569 3.122335 2.560732 4.368768 1.494269 5.491672 4.785713 0.000000 4.244835 6.886879 2.318688 3.784140 4.566464 2.427387 6.067945 1.386890 2.812275 6.697824 0.000000 4.942261 7.150319 2.468773 3.782358 4.826983 2.430409 6.066960 2.816514 1.398145 6.135738 2.458797 0.000000 5.099175 7.566706 1.374712 4.261822 5.194011 2.778696 6.604411 2.407917 2.404970 6.954524 1.412781 1.400861 0.000000 4.118763 3.563383 7.647730 3.220218 3.002669 4.091044 2.526105 5.355447 4.107509 1.402335 6.372612 5.363696 6.357133 0.000000 4.489218 2.902857 9.566787 4.236029 3.772266 5.572682 2.490586 6.705640 5.966726 1.402585 7.949685 7.340647 8.208858 2.429964 0.000000 5.376258 4.743308 8.403419 4.371268 4.368829 5.126133 3.801496 6.474414 4.844905 2.421739 7.389379 6.005208 7.169424 1.396639 2.799524 0.000000 5.662277 4.273783 10.174588 5.161045 4.928466 6.366090 3.779939 7.624145 6.490033 2.424076 8.780313 7.815009 8.846596 2.802233 1.397777 2.425052 0.000000 6.035516 5.028541 9.647697 5.216641 5.168121 6.175515 4.289620 7.523410 6.004924 2.795745 8.532174 7.222851 8.383053 2.423029 2.421074 1.400029 1.398205 0.000000 7.491890 9.824244 1.448424 6.531317 7.475145 5.074054 8.808220 4.823747 4.270236 8.962277 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4.338146 0.000000 5.024064 7.491423 2.558333 4.722146 5.263249 3.456931 6.756990 2.184988 3.913777 7.556631 1.094223 3.438119 2.167003 7.269852 8.915670 8.406496 9.859086 9.634934 4.020829 5.633579 4.769819 2.527159 5.010592 0.000000 5.962680 7.102099 2.790074 4.684486 5.882818 3.446863 6.916969 3.924195 2.171323 7.986828 3.456727 1.093899 2.193375 8.341246 8.951768 9.554050 10.083997 10.359591 2.590742 4.826781 5.960503 5.019131 2.486514 4.348698 0.000000 3.780762 4.073633 8.072288 4.171509 2.709792 4.868597 2.824330 4.867453 6.002100 2.195496 5.972999 6.941278 6.923636 1.094724 3.453303 2.163112 3.924033 3.432047 9.188259 4.881627 2.060678 4.328162 6.367211 6.340892 7.867811 0.000000 5.142594 2.465682 10.347511 5.083670 4.152507 6.383084 2.659472 7.271542 7.013315 2.165460 8.536124 8.324120 9.006773 3.433577 1.095150 3.920029 2.187610 3.448464 11.077399 4.815205 4.701988 7.137489 6.660185 9.314244 8.930069 4.346902 0.000000 6.206590 5.835560 10.143512 6.564434 5.088605 7.254608 4.741485 7.229631 8.272107 3.448716 8.199470 9.142931 9.104954 2.174412 3.920472 1.095285 3.443501 2.179196 11.214221 7.155503 4.496829 6.695782 8.562602 8.460247 9.998623 2.482397 5.015234 0.000000 7.150824 4.884894 12.058787 7.210476 6.011387 8.376727 4.674406 9.052890 9.062309 3.450518 10.245128 10.260501 10.801077 3.925021 2.172551 3.442732 1.095390 2.181879 12.833381 7.144095 6.195092 8.804782 8.813030 10.893636 10.882052 5.019394 2.525514 4.348880 0.000000 7.556750 6.151611 11.964671 7.781329 6.356624 8.718897 5.434228 9.029520 9.573511 3.936468 10.099578 10.597627 10.835492 3.441656 3.438407 2.179638 2.182912 1.095718 12.885963 8.062055 6.112782 8.622676 9.595576 10.531745 11.331947 4.332973 4.357182 2.510913 2.513844 0.000000 8.540094 10.316918 2.048640 7.601651 8.572308 6.124379 9.860971 5.715536 5.368732 10.751030 4.431499 3.963683 3.328558 10.709918 11.893293 11.798875 12.874959 12.833561 1.099689 8.073183 8.282784 6.602571 6.055063 4.483573 3.684710 9.985782 12.088331 11.947411 13.777838 13.709135 0.000000 7.642164 9.267519 2.133607 6.606577 7.792338 5.203550 9.003758 5.129357 4.231737 10.064557 4.096956 2.880514 2.779241 10.248305 11.140184 11.447744 12.245152 12.388963 1.107477 6.891426 7.726842 6.126934 4.753990 4.514713 2.384685 9.614983 11.190400 11.752677 13.100865 13.338501 1.804586 0.000000 7.743307 9.096782 2.134342 6.593254 7.549164 5.197790 8.691244 5.128434 4.228327 9.545913 4.099118 2.877805 2.777808 9.615816 10.578558 10.684954 11.550955 11.601909 1.107579 6.958126 7.323639 6.138916 4.752299 4.525130 2.387135 9.021538 10.721056 10.929089 12.392643 12.476825 1.804866 1.810048 0.000000 0.9327617 0.1331242 0.1271718 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8418 LenP2D= 27148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.00D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.335746698606 -842.425414104121 -0.089667405515 -842.516029755113 -0.090615650992 -841.908435845124 0.607593909989 -842.542213524404 -0.633777679279 -842.599714630982 -0.057501106578 -842.601545090020 -0.001830459038 -842.601695966051 -0.000150876031 -842.601725136153 -0.000029170102 -842.601729403493 -0.000004267340 -842.601742863244 -0.000013459751 -842.601742921050 -0.000000057806 -842.601743008826 -0.000000087776 -842.601743062003 -0.000000053176 -842.601743070590 -0.000000008587 -842.601743070820 -0.000000000230 -842.601743070830 -0.000000000010 -842.601743070817 0.000000000013 -842.601743071 18 8.394929547655e+02 -4.544415315622e+03 1.572584952818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55382456e-01 -2.49589161e+00 -1.59580705e-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 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 -0.003981791 0.032306577 0.022179093 0.042149586 0.067365962 -0.013305626 -0.012555362 0.001302624 -0.002035164 -0.001908770 -0.011111180 -0.004400744 0.007229476 -0.009733649 -0.013138203 0.005286662 0.002252124 0.003089047 -0.037610060 -0.061276347 0.010693817 0.005465452 0.011348411 0.000481601 0.005021573 -0.003848752 0.001525342 -0.001396942 0.009620218 0.001115934 0.000977958 -0.001710488 -0.000330556 -0.002027378 -0.004614281 -0.000764528 -0.004075863 0.012244167 -0.000449091 -0.009274610 -0.002102921 -0.002119246 0.008820415 0.006202505 0.002690253 -0.004133950 -0.008327911 -0.004583551 0.009323224 0.002726160 0.005042951 0.004313144 -0.010946965 0.001299665 -0.010727004 0.009115734 -0.001449695 0.003388988 -0.001906934 -0.003473809 -0.004070035 -0.002146628 -0.001410422 0.000724580 -0.000017814 0.000698488 0.003594606 -0.002635730 0.001098910 -0.003572391 0.000883300 -0.000466673 -0.001827808 -0.006378249 -0.000653073 -0.003515730 0.000276309 -0.001448856 -0.000366975 0.002001325 0.000022979 -0.001794241 -0.003814469 -0.001769304 0.003473599 -0.000422348 0.002153970 0.001663401 -0.003558218 0.000722845 -0.001910473 -0.008042769 -0.000765868 0.000695059 -0.007742119 0.005090671 0.002621659 -0.007307647 -0.005341153 0.067365962 0.012603501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.623168209831 -842.623168492014 -0.000000282183 -842.623153323970 0.000015168043 -842.623153089765 0.000000234206 -842.623153535021 -0.000000445257 -842.623153549827 -0.000000014805 -842.623153582577 -0.000000032750 -842.623153583048 -0.000000000471 -842.623153583047 0.000000000001 -842.623153583096 -0.000000000048 -842.623153583 10 8.384918164431e+02 -4.454748356883e+03 1.528516755653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 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0.81049 0.92415 0.07802 0.19242 0.17065 1.17431 0.81412 0.74508 0.53440 0.90213 0.83656 0.89954 0.11594 0.25046 0.08514 1.17449 0.81403 0.77740 0.32066 0.77377 0.81925 0.93078 -0.00349 0.12099 -0.04937 1.17440 0.81399 0.75457 0.56165 0.90972 0.78070 0.91417 0.14679 0.19755 0.08434 1.17441 0.81401 0.75635 0.56070 0.87969 0.77126 0.95034 0.06143 0.17937 0.19595 1.17441 0.81411 0.75441 0.53173 0.88426 0.78881 0.93340 0.00859 0.19895 0.15553 1.17441 0.81413 0.75547 0.53375 0.90775 0.78741 0.91091 0.13482 0.19098 0.01865 1.17445 0.81413 0.76013 0.53250 0.90261 0.77908 0.90918 0.12944 0.21510 0.00587 1.17435 0.81432 0.74842 0.68769 0.86333 0.89839 0.87324 0.16209 0.15703 0.15872 0.50977 0.21828 0.51722 0.25033 0.51281 0.22591 0.51512 0.24923 0.51133 0.23707 0.51542 0.24253 0.51738 0.25346 0.50964 0.21229 0.51521 0.25138 0.51504 0.24963 0.51507 0.24944 0.51287 0.24015 0.51151 0.26556 0.51155 0.26675 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 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 -0.268505 -0.215514 -0.263555 -0.279692 -0.245469 0.491616 0.156525 -0.349272 -0.417733 0.302231 -0.358538 -0.357680 0.321496 -0.337893 -0.343515 -0.244204 -0.228279 -0.222481 -0.537573 0.271947 0.232451 0.261274 0.235651 0.251601 0.242043 0.229152 0.278073 0.233404 0.235333 0.235498 0.246973 0.222931 0.221703 0.00000 -2.77944123e-01 -1.82129850e+00 -3.71708957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7065 -4.6293 -0.9448 4.7772 -79.3812 -117.6350 -104.9509 -0.4471 -14.3473 -4.2793 21.2745 -16.9793 -4.2952 -0.4471 -14.3473 -4.2793 -11.5801 37.1638 -25.0210 -14.4646 -93.8385 31.3943 6.4011 8.0092 -6.5710 16.7914 -7805.7781 -828.5820 -805.7357 76.9364 -194.9473 3.1296 -106.1795 3.1770 -110.3103 -1596.5651 -1659.4563 -276.9205 -67.1385 -16.0699 -71.4126 0 -842.6231536 5.646E-9 2.77E-4 15.8170927,-12.6236887,-3.1934039,-0.3324114,-10.6668313,-3.1815549 C01 [X(C16H14O3)] -0.2779441 -1.8212985 -0.371709 @ -0.000029522 0.000793879 0.000495557 -0.000156010 -0.000327479 -0.000643913 -0.000098035 0.000008504 -0.000024970 0.000843199 0.000059480 -0.000898442 -0.000971424 -0.000968269 0.000237001 -0.000217939 -0.000177285 -0.000106722 0.000612328 0.000613266 0.000326702 0.000087803 0.000091303 0.000292034 0.000019546 0.000263548 -0.000005785 0.000293602 -0.000230209 0.000499121 -0.000102252 0.000086230 0.000031738 -0.000224696 -0.000090544 -0.000089460 0.000298241 -0.000217951 0.000061883 0.000156927 -0.000001444 -0.000427349 -0.000418157 0.000216902 -0.000058397 -0.000287473 -0.000052953 0.000023149 0.000165082 -0.000168120 -0.000148137 0.000048257 0.000188360 0.000253975 0.000078390 0.000106967 0.000153688 -0.000240205 -0.000044714 -0.000023643 0.000104754 -0.000124648 0.000133546 -0.000058553 -0.000059849 -0.000077244 -0.000036772 -0.000047080 -0.000021118 0.000009033 -0.000012528 0.000029727 0.000019544 -0.000035735 0.000002529 -0.000011869 0.000118004 0.000237877 0.000049014 -0.000014188 -0.000041565 0.000079060 -0.000046795 0.000008828 -0.000010850 0.000014627 -0.000047698 -0.000034963 0.000015274 -0.000050049 0.000003315 0.000021605 -0.000027665 -0.000002094 -0.000049003 -0.000032222 0.000032719 0.000070844 -0.000062975 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,8,9,11,12,10,6,13,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s5;s6;s6;s7;s8;s9;s3s11s12;s10;s10;s14;s15;s16s17;s3;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000248778 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,8,9,11,12,10,6,13,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s5;s6;s6;s7;s8;s9;s3s11s12;s10;s10;s14;s15;s16s17;s3;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27397.inp" -scrdir="/scratch/" chk=000248778-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 000248778 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 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 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 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 (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| 0.000969 0.000278 0.080154 0.030071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.065344e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.1166524515 218 512 218 67 67 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 33 33 33 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,8,9,11,12,10,6,13,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s5;s6;s6;s7;s8;s9;s3s11s12;s10;s10;s14;s15;s16s17;s3;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988026 0.000000 6.560643 8.517363 0.000000 1.507605 2.896827 5.727546 0.000000 1.511265 2.404262 6.637555 1.519513 0.000000 2.565649 4.333469 4.238027 1.489788 2.630156 0.000000 2.568210 1.269323 7.993892 2.603193 1.511668 3.922802 0.000000 2.974462 5.329643 3.682392 2.539968 3.202240 1.422228 4.685657 0.000000 3.836575 5.038246 3.759576 2.513847 3.773317 1.414686 4.831296 2.440812 0.000000 3.805312 2.414254 8.899292 3.945321 2.599673 5.092607 1.499178 5.662952 6.001515 0.000000 4.366903 6.651071 2.383228 3.826592 4.547525 2.456329 6.009428 1.403346 2.819912 6.916772 0.000000 5.008333 6.428240 2.497151 3.820133 4.978164 2.463358 6.133558 2.830418 1.412656 7.206305 2.457849 0.000000 5.218663 7.123797 1.401909 4.329058 5.288860 2.839504 6.632108 2.444383 2.442134 7.602970 1.419948 1.417284 0.000000 4.233359 3.708581 8.836064 4.524997 3.036080 5.416260 2.570944 5.650968 6.442881 1.422257 6.803809 7.485577 7.639533 0.000000 5.003681 2.830863 10.109417 5.053258 3.874695 6.268609 2.502252 6.981047 7.024089 1.423825 8.225292 8.269904 8.804705 2.452143 0.000000 5.627760 4.867095 9.977606 5.923315 4.445032 6.766939 3.854496 6.940574 7.743830 2.458334 8.014341 8.729679 8.846624 1.411784 2.825214 0.000000 6.225718 4.235083 11.114051 6.331776 5.051852 7.461276 3.807034 8.055591 8.227278 2.458968 9.245955 9.403907 9.863673 2.829631 1.406949 2.450124 0.000000 6.490530 5.081103 11.056592 6.702013 5.284791 7.679145 4.338638 8.040870 8.547468 2.840750 9.155301 9.612390 9.884967 2.449287 2.445966 1.413727 1.417197 0.000000 7.619263 9.284046 1.465370 6.605095 7.630081 5.146822 8.879275 4.896291 4.303425 9.815205 3.727223 2.891872 2.453567 9.862711 10.927524 10.992015 11.949078 11.980949 0.000000 2.175596 2.502552 6.326328 1.098752 2.209271 2.224989 2.707239 3.489353 2.741794 4.159494 4.667611 4.146227 4.932505 5.026186 5.021601 6.390588 6.382733 6.972038 7.024879 0.000000 2.186444 3.366329 6.329547 2.237867 1.095638 2.814412 2.253620 2.965595 4.008035 2.799612 4.197012 5.001038 5.073133 2.703590 4.191881 4.047376 5.158194 5.102579 7.415201 3.130782 0.000000 2.604163 5.261552 4.554032 2.749111 2.994828 2.176070 4.499532 1.095727 3.430317 5.370372 2.171676 3.925520 3.439720 5.209711 6.753474 6.477116 7.769203 7.653303 5.861697 3.801090 2.631953 0.000000 4.164178 4.731927 4.658760 2.719406 4.008669 2.176567 4.767068 3.437033 1.096922 5.983088 3.916807 2.170339 3.433373 6.636378 6.826748 7.919882 8.073501 8.561701 4.959020 2.504990 4.450683 4.338146 0.000000 5.024063 7.491422 2.558332 4.722146 5.263248 3.456930 6.756990 2.184988 3.913776 7.556630 1.094223 3.438119 2.167002 7.269851 8.915670 8.406495 9.859084 9.634933 4.020829 5.633578 4.769819 2.527159 5.010592 0.000000 5.962680 7.102098 2.790074 4.684486 5.882818 3.446863 6.916969 3.924195 2.171323 7.986828 3.456727 1.093898 2.193375 8.341246 8.951768 9.554049 10.083996 10.359590 2.590742 4.826781 5.960503 5.019131 2.486515 4.348698 0.000000 3.780762 4.073633 8.072287 4.171509 2.709792 4.868598 2.824330 4.867452 6.002100 2.195496 5.972998 6.941278 6.923636 1.094725 3.453303 2.163112 3.924032 3.432047 9.188259 4.881627 2.060678 4.328162 6.367211 6.340891 7.867811 0.000000 5.142595 2.465682 10.347511 5.083670 4.152507 6.383084 2.659471 7.271541 7.013315 2.165459 8.536124 8.324120 9.006773 3.433577 1.095149 3.920028 2.187610 3.448463 11.077399 4.815206 4.701988 7.137489 6.660185 9.314243 8.930069 4.346902 0.000000 6.206590 5.835560 10.143512 6.564434 5.088605 7.254609 4.741485 7.229631 8.272107 3.448716 8.199470 9.142931 9.104954 2.174413 3.920472 1.095286 3.443501 2.179196 11.214222 7.155503 4.496829 6.695782 8.562602 8.460247 9.998623 2.482398 5.015234 0.000000 7.150824 4.884895 12.058787 7.210476 6.011388 8.376727 4.674406 9.052890 9.062309 3.450518 10.245128 10.260501 10.801077 3.925021 2.172551 3.442731 1.095390 2.181879 12.833381 7.144096 6.195092 8.804782 8.813029 10.893636 10.882052 5.019394 2.525514 4.348880 0.000000 7.556750 6.151611 11.964670 7.781329 6.356624 8.718897 5.434227 9.029519 9.573511 3.936467 10.099578 10.597627 10.835492 3.441656 3.438407 2.179638 2.182912 1.095718 12.885963 8.062054 6.112781 8.622676 9.595576 10.531744 11.331947 4.332973 4.357181 2.510914 2.513844 0.000000 8.540094 10.316918 2.048641 7.601651 8.572308 6.124378 9.860972 5.715536 5.368732 10.751030 4.431500 3.963684 3.328558 10.709918 11.893293 11.798875 12.874959 12.833561 1.099689 8.073183 8.282784 6.602571 6.055064 4.483573 3.684711 9.985782 12.088331 11.947411 13.777838 13.709135 0.000000 7.642164 9.267518 2.133607 6.606577 7.792337 5.203549 9.003758 5.129357 4.231737 10.064558 4.096956 2.880514 2.779240 10.248305 11.140184 11.447744 12.245151 12.388962 1.107476 6.891425 7.726842 6.126935 4.753991 4.514713 2.384685 9.614982 11.190399 11.752677 13.100864 13.338501 1.804586 0.000000 7.743307 9.096782 2.134343 6.593255 7.549164 5.197790 8.691244 5.128434 4.228327 9.545914 4.099118 2.877805 2.777808 9.615816 10.578558 10.684954 11.550955 11.601909 1.107579 6.958126 7.323639 6.138917 4.752299 4.525130 2.387135 9.021538 10.721056 10.929089 12.392644 12.476825 1.804867 1.810047 0.000000 C16H14O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,8,9,11,12,10,6,13,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s5;s6;s6;s7;s8;s9;s3s11s12;s10;s10;s14;s15;s16s17;s3;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9327617 0.1331242 0.1271719 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8418 LenP2D= 27148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.00D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.371574214194 -842.451134153059 -0.079559938865 -842.513751839198 -0.062617686140 -842.064042481651 0.449709357547 -842.587261404776 -0.523218923125 -842.621428311763 -0.034166906988 -842.623049696680 -0.001621384917 -842.623100591911 -0.000050895231 -842.623123452063 -0.000022860152 -842.623126647771 -0.000003195708 -842.623127521551 -0.000000873781 -842.623127679692 -0.000000158140 -842.623127763456 -0.000000083764 -842.623128004283 -0.000000240827 -842.623128024550 -0.000000020267 -842.623128025101 -0.000000000551 -842.623128025185 -0.000000000084 -842.623128025208 -0.000000000023 -842.623128025 18 8.384918172101e+02 -4.454748179406e+03 1.528516581720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185805. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.98D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.40D+02 2.33D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.25D-01 7.43D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.19D-04 1.76D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 4.40D-08 1.58D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 3.10D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.18D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.115 1.648 159.031 -3.320 23.731 128.795 457.731 -7.030 347.640 -12.959 76.482 259.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2047.900S 2018-01-26T23:25:02.000+01:00 -18.79860 -18.78432 -18.76036 -9.99686 -9.97122 -9.96463 -9.96376 -9.95617 -9.93267 -9.92949 -9.92804 -9.92497 -9.92317 -9.92118 -9.91868 -9.91662 -9.91387 -9.91155 -9.90893 -0.97747 -0.97413 -0.94865 -0.79482 -0.78416 -0.70993 -0.70441 -0.69304 -0.68554 -0.65303 -0.64409 -0.59354 -0.57250 -0.56186 -0.55701 -0.52598 -0.50510 -0.49198 -0.48085 -0.45229 -0.44376 -0.42955 -0.41803 -0.41659 -0.41078 -0.40075 -0.39569 -0.38990 -0.38448 -0.38128 -0.37187 -0.36279 -0.34952 -0.34384 -0.33532 -0.32859 -0.32664 -0.31593 -0.31366 -0.30014 -0.28492 -0.26640 -0.24631 -0.24243 -0.23519 -0.23273 -0.20882 -0.19384 -0.11063 -0.05507 -0.04507 -0.04303 -0.02443 0.03858 0.04824 0.05843 0.07409 0.08577 0.08996 0.10223 0.10307 0.10954 0.11610 0.12022 0.12886 0.13816 0.14781 0.15029 0.16129 0.16183 0.16345 0.17260 0.18027 0.18700 0.19287 0.20028 0.20116 0.21278 0.22595 0.22682 0.23882 0.24350 0.25504 0.26287 0.26878 0.28172 0.28364 0.28637 0.29256 0.29516 0.30474 0.30884 0.31856 0.32771 0.32802 0.33615 0.34024 0.34136 0.35221 0.35800 0.36392 0.36749 0.37074 0.37834 0.38139 0.38831 0.39381 0.39535 0.40185 0.40605 0.40938 0.41220 0.41763 0.42441 0.42958 0.44295 0.44483 0.45609 0.45789 0.47875 0.48678 0.50178 0.51064 0.52671 0.53289 0.55644 0.57176 0.59352 0.60106 0.61196 0.61759 0.62297 0.64659 0.64892 0.66574 0.68353 0.71158 0.71790 0.73319 0.75595 0.76768 0.78407 0.78812 0.80343 0.83381 0.85076 0.85900 0.88292 0.89634 0.91109 0.92473 0.94159 0.94779 0.96859 0.97956 0.98579 1.01187 1.01567 1.03788 1.04097 1.04304 1.05734 1.09250 1.10268 1.12551 1.12727 1.14450 1.18553 1.19247 1.24819 1.27909 1.28931 1.32218 1.36263 1.40665 1.45985 1.48116 1.62284 1.70760 1.77814 22.25231 22.34527 22.47414 22.50520 22.50838 22.53712 22.56476 22.57193 22.59439 22.62741 22.66658 22.66802 22.68577 22.71422 22.75800 22.77619 41.49497 41.54505 41.55183 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 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 -0.268510 -0.215558 -0.263615 -0.279658 -0.245583 0.491507 0.156676 -0.349251 -0.417712 0.302131 -0.358573 -0.357886 0.321895 -0.337791 -0.343554 -0.244189 -0.228248 -0.222479 -0.537527 0.271951 0.232459 0.261255 0.235678 0.251621 0.241989 0.229139 0.278088 0.233399 0.235305 0.235493 0.246976 0.222898 0.221675 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 O O O C C C C C C C C C C C C C C C C -0.268510 -0.215558 -0.263615 -0.007707 -0.013124 0.491507 0.156676 -0.087997 -0.182033 0.302131 -0.106952 -0.115897 0.321895 -0.108652 -0.065466 -0.010790 0.007057 0.013014 0.154022 0.00000 -3.08242314e-01 1.43963667e+00 -1.16848129e+00 2.94115500e+02 1.64815782e+00 1.59031099e+02 -3.32017877e+00 2.37308981e+01 1.28795100e+02 -10.6177 -4.4450 -0.0010 -0.0008 -0.0008 0.9637 15.4473 26.2412 38.8491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1552 26.0766 38.7215 50.5918 92.2273 98.3141 132.6068 157.7026 167.4114 210.3777 224.6250 252.5699 289.2126 306.0992 373.2318 399.1933 408.4178 417.5232 428.0981 445.8598 476.8122 537.2136 553.8798 612.4970 626.9327 641.9924 672.9084 694.8622 723.4967 733.0290 755.9220 763.1096 807.7932 818.3262 825.5808 835.7615 855.5673 858.2372 937.8943 943.4638 968.0603 985.7563 988.2457 989.7033 992.2802 1002.0117 1010.3041 1026.6174 1055.4051 1088.2225 1093.5675 1110.3382 1112.2000 1155.6636 1172.2016 1174.4785 1174.8946 1194.3126 1225.1239 1235.4563 1240.0861 1294.6163 1310.9281 1328.4221 1370.7713 1386.9777 1394.8151 1423.9482 1435.6208 1436.8454 1467.3326 1472.4596 1479.5936 1504.9689 1554.5502 1581.3631 1591.5620 1609.4931 1624.4593 2959.7825 3048.0026 3099.1266 3121.2728 3125.8653 3127.4237 3130.6903 3140.7529 3140.8915 3151.7708 3160.5937 3163.2101 3169.2197 3170.8264 4.8350 4.0246 4.4374 5.1292 5.9238 3.7858 4.8924 4.8652 5.5786 3.0900 1.8359 2.2938 5.8987 5.8856 6.0587 2.8498 4.2715 3.6302 4.1412 4.8425 4.6847 2.5786 5.0531 6.4292 7.1506 6.2372 5.8085 1.7370 4.0188 3.5995 6.4672 2.9262 1.9927 2.3156 3.8543 1.9976 1.3208 2.7038 1.3852 1.4627 1.3589 7.9069 4.6659 1.4944 4.0057 2.6532 1.3512 1.9181 1.3996 1.5217 1.2685 1.3430 1.2605 1.3303 1.4624 1.1244 1.8115 1.2373 2.1314 2.2125 1.9889 1.4739 1.4493 1.6370 2.8470 8.9103 3.2144 3.4468 1.9452 1.2955 1.0500 1.0691 2.2177 2.6790 8.1965 7.1491 6.4731 6.1370 6.3391 1.0330 1.1040 1.0898 1.0892 1.0923 1.0963 1.0854 1.0882 1.0885 1.0921 1.0959 1.0940 1.0962 1.1012 0.0007 0.0016 0.0039 0.0077 0.0297 0.0216 0.0507 0.0713 0.0921 0.0806 0.0546 0.0862 0.2907 0.3249 0.4973 0.2676 0.4198 0.3729 0.4472 0.5672 0.6275 0.4385 0.9134 1.4211 1.6559 1.5146 1.5496 0.4941 1.2394 1.1396 2.1773 1.0040 0.7661 0.9136 1.5478 0.8221 0.5696 1.1734 0.7179 0.7671 0.7503 4.5268 2.6848 0.8624 2.3238 1.5695 0.8126 1.1911 0.9185 1.0618 0.8938 0.9755 0.9187 1.0468 1.1839 0.9138 1.4733 1.0399 1.8848 1.9897 1.8021 1.4555 1.4674 1.7021 3.1518 10.0991 3.6846 4.1177 2.3621 1.5758 1.3320 1.3657 2.8605 3.5750 11.6705 10.5332 9.6607 9.3667 9.8559 5.3319 6.0430 6.1672 6.2522 6.2884 6.3176 6.2679 6.3243 6.3265 6.3920 6.4499 6.4494 6.4868 6.5234 1.8513 0.1048 1.2988 0.6223 2.2065 4.4057 3.7314 0.9115 1.8802 3.2611 0.8064 1.7104 7.6870 5.7198 4.8947 0.2240 0.6671 0.5087 2.0249 0.7123 2.5674 20.7007 39.1573 0.5258 0.8604 16.0915 20.1624 58.9900 5.7632 26.0168 19.5977 20.8181 59.6912 19.6569 26.5942 23.3421 1.8255 5.8472 0.8778 4.0062 2.5732 43.4915 0.9097 2.8645 36.4037 22.2716 1.2563 1.7637 14.9973 12.3081 2.9802 15.4372 0.2931 2.3092 80.9706 11.2621 27.0889 17.6186 124.4017 175.7277 124.7857 9.2889 31.6172 10.2307 136.0322 3.5121 131.0831 0.6572 39.3359 3.8688 13.6790 48.8187 5.8272 81.5785 105.3983 10.5209 22.9184 24.9880 85.9426 74.0680 47.7786 1.7354 12.0911 31.7608 5.2869 0.9941 5.1224 2.5966 16.2369 24.5060 15.5785 5.3346 22.3628 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 0.03 0.16 -0.02 -0.06 0.06 -0.14 -0.06 -0.04 0.00 -0.01 0.06 -0.01 -0.01 0.08 -0.10 -0.02 0.04 -0.01 -0.02 0.05 -0.10 0.01 0.12 -0.07 -0.07 -0.07 0.06 0.03 0.00 -0.02 0.00 0.10 -0.07 -0.08 -0.10 0.06 -0.05 -0.02 0.00 0.09 -0.04 0.07 0.02 0.00 -0.04 0.14 -0.09 0.15 0.07 -0.04 0.03 0.12 -0.09 0.13 -0.11 -0.17 0.07 -0.02 0.02 0.05 0.00 0.10 -0.17 0.05 0.21 -0.12 -0.09 -0.14 0.11 0.02 0.16 -0.11 -0.12 -0.19 0.12 0.10 -0.05 0.09 -0.02 0.03 -0.12 0.18 -0.12 0.23 0.06 -0.04 0.02 0.16 -0.12 0.19 -0.12 -0.17 0.05 -0.10 -0.17 0.18 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