Gaussian 09 GINC-KIMIK2033 CBGUSER 000250546 EM64L-G09RevD.01 10-Feb-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 252.18009999999987 0 1 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23159.inp" -scrdir="/scratch/" chk=000250546.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 000250546 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 4 5 8 13 8 5 6 7 8 21 9 10 22 23 24 11 25 12 26 14 27 14 28 15 29 30 31 16 17 18 32 19 33 20 34 20 35 36 1.4707 1.4538 1.3835 1.4617 1.2022 1.5197 1.4936 1.5023 1.5035 1.0983 1.4012 1.4017 1.0987 1.0993 1.1004 1.3974 1.0924 1.3974 1.0902 1.3988 1.0901 1.399 1.0887 1.5022 1.1074 1.1062 1.0886 1.4019 1.403 1.3981 1.0886 1.3968 1.0946 1.3985 1.0885 1.3991 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 5 5 6 1 1 4 4 8 4 4 9 4 4 4 22 22 23 2 2 3 6 6 11 6 6 12 9 9 14 10 10 14 2 2 2 15 15 29 11 11 12 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 10 10 22 23 24 23 24 24 3 5 5 11 25 25 12 26 26 14 27 27 14 28 28 15 29 30 29 30 30 12 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 117.9664 115.4387 115.0208 120.7725 118.8489 115.547 116.3367 114.4161 121.588 120.6351 113.135 119.9979 119.6426 120.3499 111.1424 112.0119 111.2997 108.0965 107.2891 106.7645 122.3125 106.2707 131.3411 119.652 120.1928 120.141 119.6756 119.8336 120.4848 120.1422 119.6787 120.1725 120.0987 119.847 120.0535 109.6752 109.1069 101.2249 112.4448 113.6619 110.0914 120.0767 119.9721 119.9499 120.2694 119.836 119.8932 119.9242 120.2511 119.8247 119.9568 119.7387 120.3004 120.1358 119.8561 120.0079 120.1193 119.793 120.0876 119.967 120.0349 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 21 21 4 4 10 10 4 4 9 9 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 2 2 29 29 30 30 13 13 17 17 13 13 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 5 15 29 30 8 21 8 21 9 10 9 10 9 10 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 11 25 11 25 12 26 12 26 14 27 14 27 14 28 14 28 12 31 12 31 11 31 11 31 16 17 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -1.6151 -178.7822 -87.6767 35.8944 151.9591 -1.2641 -155.4516 153.0335 -1.1539 127.5872 -53.5418 60.9726 -120.1565 -94.1275 84.7435 -145.5569 -24.522 94.9199 -79.623 41.4119 160.8538 75.9828 -162.9823 -43.5404 -158.4595 24.7298 -89.9023 93.2869 66.0548 -110.7559 178.1957 -3.1721 -0.6672 177.965 -178.1515 2.7392 0.7155 -178.3938 0.0881 179.1563 -178.5448 0.5234 -0.1844 -179.8652 178.919 -0.7618 0.4399 -179.9744 -178.6237 0.962 -0.3913 -179.9771 179.2888 -0.297 -98.5618 81.8747 139.8492 -39.7144 13.9194 -165.6441 -178.9042 1.1124 0.659 -179.3243 178.9572 -1.7863 -0.608 178.6485 -0.2202 179.6222 179.7632 -0.3943 0.1176 179.9707 -179.1347 0.7184 -0.2709 179.6665 179.8869 -0.1758 0.3223 -179.6151 -179.5304 0.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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= 11628 NPrTT= 59808 LenC2= 10694 LenP2D= 35036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.92D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00384 0.00538 0.00748 0.00952 0.01539 0.01681 0.02045 0.02077 0.02090 0.02098 0.02100 0.02103 0.02104 0.02106 0.02107 0.02111 0.02113 0.02114 0.02117 0.02119 0.02154 0.02176 0.02373 0.02515 0.02751 0.03684 0.04705 0.05763 0.05904 0.06845 0.07067 0.11823 0.12716 0.14053 0.14690 0.15712 0.15886 0.15974 0.15995 0.15999 0.16000 0.16001 0.16003 0.16007 0.16013 0.16020 0.16040 0.16104 0.17441 0.20306 0.21494 0.21968 0.21998 0.22004 0.22085 0.23320 0.23507 0.23603 0.24204 0.25014 0.25805 0.26476 0.27352 0.29007 0.31095 0.31650 0.32387 0.32762 0.33002 0.33159 0.33334 0.33647 0.33780 0.33832 0.33916 0.34359 0.34603 0.34761 0.34810 0.34910 0.34961 0.34973 0.34981 0.34987 0.35124 0.35948 0.38524 0.41660 0.41790 0.41834 0.42040 0.45311 0.45588 0.45685 0.45794 0.45844 0.45990 0.46123 0.47564 0.49715 0.97794 RFO step: Lambda=-1.89026105D-08. 1 2 0.00114319 0.00000036 0.00000029 0.00000001 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 2.85932 2.82574 2.64491 2.85701 2.36201 2.88984 2.85118 2.87770 2.83791 2.07343 2.68270 2.67800 2.08719 2.08405 2.08582 2.66830 2.07102 2.66782 2.06619 2.67272 2.07074 2.67207 2.07041 2.85778 2.08595 2.08049 2.07103 2.67883 2.68360 2.67046 2.07327 2.66753 2.07116 2.67220 2.07062 2.67460 2.07033 2.07103 2.02773 2.01399 1.98624 2.11488 2.03442 2.04643 2.04519 2.01206 2.13377 2.04105 1.99363 2.09534 2.10699 2.08076 1.94124 1.92591 1.92198 1.89174 1.88782 1.89395 2.17276 1.89108 2.21931 2.10179 2.09934 2.08201 2.09874 2.07173 2.11268 2.09667 2.08970 2.09682 2.10110 2.08681 2.09527 1.93804 1.87410 1.79899 1.95563 1.95624 1.93312 2.08725 2.09714 2.09879 2.10138 2.10109 2.08071 2.10381 2.08714 2.09224 2.09889 2.08389 2.10037 2.09357 2.09408 2.09554 2.09818 2.08958 2.09542 2.09118 2.09531 2.09669 -0.05275 3.08025 -1.64211 0.50133 2.54334 -0.04056 -2.65669 2.65187 0.03574 3.09486 -0.06136 1.91554 -1.24069 -0.77394 2.35301 -2.72113 -0.62099 1.46945 -1.57396 0.52617 2.61661 1.13650 -3.04655 -0.95611 2.89248 -0.25800 -2.16694 0.96577 0.46216 -2.68832 3.12851 -0.02416 0.00134 3.13185 -3.11993 0.03008 0.00715 -3.12602 -0.00853 3.13476 -3.13914 0.00415 -0.00851 3.13797 3.12446 -0.01224 0.00719 -3.13394 -3.13611 0.00595 0.00130 -3.14076 3.13798 -0.00408 -1.73932 1.40060 2.44823 -0.69504 0.26234 -2.88092 3.13866 -0.00120 -0.00128 -3.14114 -3.13318 -0.00154 0.00676 3.13841 -0.00322 3.13775 3.13663 -0.00558 -0.00775 3.13711 -3.13930 0.00556 0.00228 -3.14131 -3.13870 0.00090 0.00319 -3.13640 3.14151 0.00191 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 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0.00006 -0.00001 -0.00004 -0.00006 -0.00006 0.00004 0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00031 0.00024 0.00031 0.00025 0.00028 0.00021 -0.00007 -0.00008 0.00000 -0.00001 0.00008 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00010 0.00006 -0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00006 0.00009 0.00013 -0.00004 -0.00007 -0.00003 0.00002 -0.00006 -0.00006 -0.00006 0.00013 -0.00009 0.00008 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00004 0.00001 -0.00004 -0.00004 0.00008 0.00000 0.00001 -0.00001 -0.00002 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0.00122 0.00122 0.00098 0.00090 0.00090 0.00040 0.00035 0.00032 0.00027 0.00018 0.00013 -0.00005 0.00002 -0.00010 -0.00003 0.00004 0.00000 0.00009 0.00005 0.00005 -0.00001 -0.00002 -0.00008 -0.00003 -0.00010 0.00001 -0.00005 0.00001 0.00003 0.00007 0.00009 -0.00002 -0.00004 0.00004 0.00002 0.00034 0.00026 0.00033 0.00024 0.00031 0.00023 -0.00010 -0.00011 -0.00002 -0.00002 0.00009 0.00008 0.00001 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00001 2.85920 2.82577 2.64494 2.85697 2.36196 2.88987 2.85119 2.87774 2.83781 2.07341 2.68270 2.67799 2.08719 2.08405 2.08580 2.66827 2.07101 2.66782 2.06618 2.67272 2.07073 2.67206 2.07040 2.85778 2.08594 2.08049 2.07102 2.67884 2.68356 2.67043 2.07326 2.66752 2.07115 2.67220 2.07061 2.67457 2.07032 2.07103 2.02777 2.01402 1.98640 2.11482 2.03437 2.04640 2.04529 2.01202 2.13362 2.04102 1.99375 2.09526 2.10706 2.08078 1.94123 1.92581 1.92200 1.89174 1.88788 1.89399 2.17273 1.89096 2.21945 2.10180 2.09933 2.08201 2.09872 2.07172 2.11271 2.09665 2.08972 2.09682 2.10111 2.08680 2.09527 1.93795 1.87414 1.79901 1.95567 1.95625 1.93310 2.08727 2.09712 2.09880 2.10135 2.10113 2.08071 2.10380 2.08713 2.09225 2.09889 2.08388 2.10037 2.09357 2.09407 2.09554 2.09818 2.08956 2.09543 2.09119 2.09532 2.09668 -0.05302 3.07993 -1.64167 0.50178 2.54380 -0.04064 -2.65667 2.65147 0.03544 3.09484 -0.06133 1.91548 -1.24070 -0.77367 2.35334 -2.71991 -0.61985 1.47059 -1.57266 0.52739 2.61783 1.13748 -3.04565 -0.95521 2.89288 -0.25765 -2.16662 0.96604 0.46235 -2.68818 3.12846 -0.02414 0.00124 3.13182 -3.11988 0.03008 0.00724 -3.12598 -0.00848 3.13476 -3.13917 0.00407 -0.00854 3.13788 3.12448 -0.01229 0.00720 -3.13391 -3.13604 0.00604 0.00128 -3.14080 3.13802 -0.00406 -1.73898 1.40086 2.44855 -0.69479 0.26265 -2.88069 3.13856 -0.00130 -0.00130 -3.14116 -3.13309 -0.00146 0.00677 3.13840 -0.00319 3.13776 3.13667 -0.00557 -0.00776 3.13709 -3.13930 0.00555 0.00224 -3.14132 -3.13871 0.00091 0.00322 -3.13640 3.14154 0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.004306 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.239519e-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 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 4 5 8 13 8 5 6 7 8 21 9 10 22 23 24 11 25 12 26 14 27 14 28 15 29 30 31 16 17 18 32 19 33 20 34 20 35 36 1.5131 1.4953 1.3996 1.5119 1.2499 1.5292 1.5088 1.5228 1.5018 1.0972 1.4196 1.4171 1.1045 1.1028 1.1038 1.412 1.0959 1.4117 1.0934 1.4143 1.0958 1.414 1.0956 1.5123 1.1038 1.1009 1.0959 1.4176 1.4201 1.4131 1.0971 1.4116 1.096 1.4141 1.0957 1.4153 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 1 1 5 5 6 1 1 4 4 8 4 4 9 4 4 4 22 22 23 2 2 3 6 6 11 6 6 12 9 9 14 10 10 14 2 2 2 15 15 29 11 11 12 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 10 10 22 23 24 23 24 24 3 5 5 11 25 25 12 26 26 14 27 27 14 28 28 15 29 30 29 30 30 12 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 116.1803 115.3929 113.8031 121.1735 116.5636 117.2515 117.1807 115.2826 122.2562 116.9433 114.2266 120.0544 120.7214 119.219 111.2246 110.3465 110.1216 108.3888 108.1644 108.5154 124.4898 108.351 127.157 120.4237 120.283 119.2902 120.249 118.7014 121.0478 120.1303 119.7308 120.1388 120.3841 119.5651 120.0501 111.0414 107.3782 103.0745 112.0492 112.0842 110.7597 119.5908 120.1574 120.2517 120.4004 120.3838 119.2157 120.5393 119.5842 119.8764 120.2573 119.3979 120.3423 119.9529 119.9817 120.0653 120.2171 119.7239 120.0587 119.8161 120.0523 120.1316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 21 21 4 4 10 10 4 4 9 9 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 2 2 29 29 30 30 13 13 17 17 13 13 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 5 15 29 30 8 21 8 21 9 10 9 10 9 10 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 11 25 11 25 12 26 12 26 14 27 14 27 14 28 14 28 12 31 12 31 11 31 11 31 16 17 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -3.0225 176.4851 -94.0858 28.7242 145.7228 -2.324 -152.2172 151.941 2.0478 177.3227 -3.5159 109.7525 -71.0861 -44.3436 134.8178 -155.909 -35.5804 84.1931 -90.1813 30.1473 149.9208 65.1169 -174.5545 -54.7811 165.7272 -14.782 -124.1563 55.3345 26.48 -154.0292 179.2506 -1.3845 0.0767 179.4415 -178.7586 1.7237 0.4098 -179.108 -0.4885 179.6087 -179.8596 0.2376 -0.4877 179.7926 179.0186 -0.7011 0.4119 -179.5615 -179.6858 0.3409 0.0746 -179.9521 179.7929 -0.2337 -99.6556 80.2487 140.273 -39.8226 15.0309 -165.0647 179.832 -0.0685 -0.0735 -179.974 -179.5181 -0.088 0.3874 179.8175 -0.1848 179.78 179.7155 -0.3198 -0.4442 179.7431 -179.8688 0.3185 0.1306 -179.9837 -179.8341 0.0516 0.183 -179.7026 179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.621035 0.000000 3.005796 2.266602 0.000000 1.470732 3.264128 3.492198 0.000000 1.453802 2.310843 2.468570 1.519730 0.000000 2.506215 3.557756 3.694876 1.493616 2.619763 0.000000 2.507746 4.329440 4.905760 1.502264 2.601829 2.534359 0.000000 2.512661 1.383457 1.202245 2.638898 1.503496 3.071582 3.945806 0.000000 3.631595 3.197227 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13264 0.85897 0.97152 0.96359 1.07760 1.21116 1.05894 0.31139 0.36476 0.30679 1.13236 0.85929 0.94733 0.88942 0.98076 1.24855 1.20945 0.13299 0.46765 0.37975 1.13245 0.85919 0.97494 0.83841 1.30558 1.02795 1.07901 0.41194 0.33367 0.21414 1.17438 0.81379 0.76282 0.48980 0.85028 0.91287 0.78919 0.05326 -0.03752 -0.02170 1.17429 0.81395 0.75543 0.59356 0.78412 0.94020 0.88291 0.06023 0.15026 0.10905 1.17432 0.81384 0.75414 0.41430 0.91351 0.89929 0.81000 -0.18163 -0.17839 0.16228 1.17419 0.81425 0.72741 0.70390 0.91326 0.93008 0.89915 0.21049 0.22430 0.17009 1.17454 0.81381 0.80759 0.22999 0.87379 0.75662 0.85252 0.04378 0.14220 0.08338 1.17435 0.81390 0.75241 0.55536 0.90611 0.94596 0.77959 0.11857 0.15380 0.22551 1.17435 0.81400 0.75174 0.55035 0.92105 0.92187 0.78693 0.22959 0.04329 0.22101 1.17438 0.81404 0.75757 0.50972 0.92604 0.92165 0.77438 0.14401 -0.05187 0.22613 1.17438 0.81412 0.75547 0.50935 0.90760 0.93475 0.77989 0.05187 0.08496 0.21575 1.17436 0.81408 0.74295 0.71359 0.71519 0.93189 0.96633 0.07776 0.13911 0.24300 1.17439 0.81412 0.75522 0.52485 0.90012 0.94232 0.77884 0.02275 0.14147 0.21025 1.17435 0.81398 0.75933 0.35071 0.83183 0.90060 0.87847 0.09921 -0.20577 -0.09966 1.17437 0.81403 0.75349 0.53850 0.81877 0.93551 0.87329 0.19127 0.15737 0.16589 1.17437 0.81397 0.75486 0.55794 0.82137 0.92075 0.88343 0.20140 -0.00038 0.21228 1.17438 0.81413 0.75505 0.51475 0.82214 0.91870 0.88300 0.21653 -0.02718 0.16980 1.17439 0.81407 0.75686 0.51831 0.81163 0.93735 0.87209 0.14537 0.08757 0.11214 1.17439 0.81412 0.75585 0.52272 0.81430 0.93963 0.86606 0.16066 0.13085 0.06666 0.51109 0.24329 0.50929 0.25781 0.50933 0.25061 0.50984 0.24818 0.51502 0.21079 0.51690 0.22630 0.51810 0.23586 0.51945 0.24996 0.50793 0.25100 0.51402 0.26003 0.51973 0.24757 0.51968 0.23888 0.51147 0.20871 0.51945 0.24765 0.51841 0.24981 0.51928 0.24586 1.9862 -0.1668 2.9902 3.5937 -112.0911 -101.2361 -122.0348 1.1686 -2.5868 3.5930 -0.3038 10.5513 -10.2475 1.1686 -2.5868 3.5930 -6.3689 6.4439 11.0620 3.9306 -0.1328 35.3271 16.7840 5.2235 -0.7109 -19.0364 -3653.2922 -1956.4885 -976.0247 345.2557 255.6344 243.5308 167.2953 213.2465 227.6309 -872.2929 -759.9782 -515.9547 78.3741 65.1201 86.3182 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 0 252.18009999999987 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721873 0.000000 2.973470 2.345744 0.000000 1.513088 3.602232 3.262185 0.000000 1.495317 2.353237 2.466799 1.529238 0.000000 2.554169 4.141265 3.263534 1.508779 2.646436 0.000000 2.543281 4.607826 4.732438 1.522812 2.596212 2.588337 0.000000 2.557892 1.399624 1.249925 2.654277 1.501755 3.112227 3.948611 0.000000 3.868163 4.725973 4.242052 2.537156 3.657411 1.419624 3.077735 4.012612 0.000000 2.886507 4.717127 3.104026 2.543480 3.362927 1.417136 3.771867 3.475431 2.446982 0.000000 5.010612 5.701647 4.926843 3.836859 4.893213 2.457482 4.435979 4.982155 1.412003 2.826487 0.000000 4.297351 5.699280 3.995291 3.838901 4.678340 2.452956 4.938680 4.565017 2.821385 1.411750 2.444350 0.000000 5.012681 1.511863 2.794282 4.917659 3.765890 5.147037 6.023372 2.472217 5.594841 5.499692 6.306967 6.229653 0.000000 5.187497 6.137390 4.828728 4.349506 5.316400 2.840861 5.213884 5.221110 2.449292 2.451894 1.414342 1.414000 6.604656 0.000000 5.776320 2.492888 3.516887 5.320551 4.512197 5.218265 6.365644 3.311166 5.293895 5.636216 5.772475 6.095082 1.512274 6.161679 0.000000 6.880951 3.428000 4.878977 6.284328 5.506042 6.252022 7.113452 4.492424 6.110106 6.842273 6.577431 7.269270 2.542861 7.149207 1.417573 0.000000 5.777057 3.255435 3.382795 5.216102 4.737604 4.715822 6.374295 3.540419 4.665966 4.931879 4.838728 5.103281 2.544820 5.060888 1.420101 2.447730 0.000000 7.823671 4.645850 5.852048 7.035937 6.499834 6.778201 7.791482 5.557342 6.358677 7.376800 6.587827 7.581606 3.843568 7.211803 2.458108 1.413144 2.828872 0.000000 6.866988 4.515012 4.673777 6.093858 5.856980 5.386943 7.115774 4.815114 4.979278 5.644178 4.845634 5.533721 3.841639 5.142986 2.455496 2.823366 1.411594 2.448062 0.000000 7.818345 5.090992 5.768944 6.951976 6.652431 6.395852 7.792647 5.692159 5.843972 6.850939 5.787121 6.808961 4.351753 6.297870 2.839487 2.447855 2.450869 1.414066 1.415338 0.000000 2.200285 2.472074 3.333655 2.250105 1.097210 3.569143 2.734782 2.193496 4.411046 4.422421 5.730431 5.740082 3.975645 6.297756 4.826935 5.620174 5.320302 6.688643 6.432690 7.046359 0.000000 3.463626 4.694956 5.163808 2.180979 3.119909 2.920196 1.104494 4.294722 2.904396 4.281113 4.249730 5.283086 6.042029 5.277117 6.171891 6.736494 6.202934 7.280115 6.781792 7.300948 3.144031 0.000000 2.644286 4.698759 5.074182 2.168652 2.683801 3.517782 1.102834 4.163211 4.134790 4.592155 5.512297 5.859635 6.192897 6.250128 6.734177 7.435560 6.944048 8.244040 7.796670 8.409633 2.429169 1.790158 0.000000 3.002745 5.600493 5.403287 2.166501 3.476754 2.827637 1.103770 4.793746 3.261940 3.819919 4.450415 4.867819 6.980477 5.134986 7.277913 8.072603 7.138116 8.676088 7.806868 8.553498 3.734885 1.788383 1.790995 0.000000 4.241553 4.767142 4.808059 2.751626 3.799794 2.187584 2.837288 4.313166 1.095938 3.444337 2.170019 3.917258 5.717684 3.437147 5.361531 5.962848 4.935305 6.165990 5.170783 5.796435 4.312717 2.285163 3.846943 3.153946 0.000000 2.458512 4.727830 2.852847 2.734188 3.250553 2.166105 4.038539 3.358494 3.431533 1.093382 3.919691 2.186490 5.532380 3.448336 5.934773 7.224702 5.365693 7.917806 6.262586 7.497184 4.303924 4.754141 4.653257 4.100234 4.340582 0.000000 5.989857 6.380127 5.848349 4.710556 5.752411 3.447542 5.104766 5.831342 2.174662 3.922253 1.095788 3.439568 6.905404 2.181154 6.175646 6.788319 5.224512 6.582338 4.946756 5.700722 6.497765 4.713461 6.184434 5.109980 2.491610 5.015402 0.000000 4.906903 6.377985 4.408354 4.714195 5.426304 3.442200 5.869059 5.190044 3.916987 2.172500 3.438863 1.095612 6.781195 2.179748 6.706019 7.946466 5.656051 8.270281 6.098284 7.443859 6.514105 6.304265 6.729078 5.747202 5.012868 2.516333 4.347842 0.000000 4.995800 2.121575 2.374820 5.140559 3.990920 5.261382 6.413222 2.532526 5.879430 5.327769 6.486890 5.999215 1.103836 6.548001 2.181455 3.384759 2.760058 4.576537 4.133782 4.876626 4.375765 6.586369 6.604540 7.287379 6.190743 5.211709 7.183964 6.387627 0.000000 5.678893 2.061769 3.723852 5.661275 4.377867 6.075765 6.629261 3.257406 6.521595 6.505047 7.308743 7.300757 1.100949 7.675203 2.179677 2.667338 3.456856 4.072660 4.625990 4.873717 4.333090 6.617399 6.647852 7.646062 6.531633 6.482227 7.868675 7.857296 1.814400 0.000000 6.251972 7.065400 5.703654 5.445415 6.386503 3.936796 6.276701 6.194259 3.442730 3.445095 2.181479 2.182181 7.387513 1.095940 6.815935 7.752766 5.590995 7.662192 5.459624 6.598366 7.373667 6.294013 7.325961 6.144802 4.340920 4.356510 2.515115 2.514774 7.285756 8.470169 0.000000 7.190119 3.561971 5.372271 6.684339 5.748554 6.875652 7.406027 4.827434 6.817429 7.543873 7.431238 8.109210 2.746919 8.060601 2.179189 1.097126 3.441907 2.178362 3.920488 3.441375 5.661900 7.028614 7.576919 8.429866 6.576387 7.843558 7.664851 8.804542 3.684388 2.422226 8.726963 0.000000 5.180366 3.256240 2.623655 4.777206 4.361399 4.162333 6.090388 3.112673 4.338054 4.116262 4.468113 4.261404 2.745355 4.437183 2.178519 3.439179 1.096008 3.924867 2.181039 3.445798 5.116345 6.090274 6.693035 6.765225 4.830594 4.464309 5.038253 4.710498 2.595221 3.797621 4.994020 4.344796 0.000000 8.735633 5.489966 6.883264 7.903755 7.364368 7.710827 8.533645 6.503563 7.211089 8.390430 7.448623 8.601498 4.719826 8.159090 3.449181 2.178337 3.924590 1.095726 3.442051 2.180066 7.444342 7.935324 8.941423 9.436242 6.903197 8.952229 7.340566 9.317901 5.512823 4.760979 8.583671 2.507223 5.020584 0.000000 7.164526 5.292072 5.034503 6.362176 6.333229 5.419713 7.409626 5.349247 4.918918 5.505382 4.480654 5.124554 4.717280 4.598880 3.445982 3.918932 2.174039 3.441659 1.095570 2.181010 7.031191 7.105794 8.195997 7.972522 5.252297 6.199716 4.512513 5.601345 4.852499 5.587595 4.724661 5.016052 2.508478 4.348716 0.000000 8.727070 6.151383 6.757673 7.770446 7.602467 7.106781 8.535186 6.707537 6.390509 7.556986 6.154405 7.364395 5.447696 6.681030 3.935429 3.441324 3.443713 2.180105 2.182101 1.095943 8.008967 7.968810 9.210957 9.234929 6.308364 8.284019 5.885809 7.984709 5.952694 5.949801 6.835863 4.346871 4.351600 2.511848 2.514244 0.000000 0.4672441 0.2480837 0.1964791 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= 230 230 230 230 230 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 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= 11628 NPrTT= 59808 LenC2= 10460 LenP2D= 33665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.547595456426 -881.548527845263 -0.000932388837 -881.737281708712 -0.188753863449 -881.261978757124 0.475302951588 -881.840837969382 -0.578859212258 -881.878039859356 -0.037201889974 -881.879577971802 -0.001538112446 -881.879624807951 -0.000046836150 -881.879629447898 -0.000004639947 -881.879543737614 0.000085710284 -881.879544290792 -0.000000553178 -881.879544247228 0.000000043564 -881.879544596484 -0.000000349256 -881.879544609081 -0.000000012597 -881.879544611938 -0.000000002856 -881.879544612116 -0.000000000178 -881.879544612163 -0.000000000047 -881.879544612161 0.000000000002 -881.879544612 18 8.785689833887e+02 -5.133283768974e+03 1.834457836167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81450457e-01 -6.56195492e-02 1.17643770e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027943989 -0.003923384 -0.026676489 -0.008272633 0.012402299 0.019129425 -0.004421345 -0.026097229 -0.065653657 0.008027530 0.004818226 0.007927390 0.005472656 0.001910321 -0.000187626 0.002181619 0.008479356 -0.003097647 -0.007351030 0.004938640 0.009700491 -0.002573689 0.023635934 0.053314487 0.005204669 0.005578459 0.004129229 -0.007725300 0.001005071 -0.002158523 0.009235277 -0.002878156 0.005492027 -0.007220770 -0.006640984 -0.002651593 0.012222725 0.007986054 -0.002772405 0.004158947 -0.009052474 0.002130582 0.003615493 0.010830082 -0.004607161 0.001924339 0.003551398 0.003759376 -0.005245937 -0.000816969 -0.010414014 0.006031686 -0.002119266 0.009230672 -0.002982314 -0.006914572 -0.006264019 0.003502356 -0.009876836 0.001093049 0.000967540 -0.000336264 0.005358343 0.002995645 0.000010619 0.003273347 0.000488624 0.003700846 -0.002795182 -0.000979410 -0.003228376 0.000010972 -0.000036463 0.000836604 0.001165878 -0.003089344 0.000999030 -0.001714339 0.002498540 -0.000591825 0.001136414 -0.002868626 -0.003742594 -0.001191717 0.000165841 -0.001137561 0.001230870 0.004136212 -0.004648964 -0.003151033 0.001656965 -0.004776622 0.000519724 0.001897463 0.004757493 0.002427310 0.000957651 0.000430362 -0.000243937 0.003133200 -0.001151210 0.003908943 -0.001376785 -0.003143434 -0.002431143 0.001612660 -0.004794076 0.001071958 0.065653657 0.010806724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.897603972277 -881.897640495737 -0.000036523460 -881.897637997038 0.000002498698 -881.897640819698 -0.000002822660 -881.897640856738 -0.000000037040 -881.897640873898 -0.000000017160 -881.897640874442 -0.000000000544 -881.897640874458 -0.000000000016 -881.897640874462 -0.000000000004 -881.897640874 9 8.775246651556e+02 -4.995874417770e+03 1.766442455470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.810098 -18.785369 -18.766362 -10.034112 -9.983161 -9.972370 -9.960874 -9.921484 -9.919676 -9.913253 -9.912719 -9.912279 -9.910276 -9.909646 -9.907900 -9.907772 -9.907203 -9.904570 -9.903219 -9.901312 -1.011122 -0.978854 -0.933924 -0.783350 -0.778773 -0.714855 -0.709643 -0.679199 -0.674691 -0.667139 -0.663741 -0.616653 -0.574206 -0.552028 -0.545264 -0.541354 -0.520494 -0.499775 -0.481580 -0.465039 -0.454610 -0.436769 -0.421590 -0.420676 -0.409476 -0.403235 -0.400074 -0.395642 -0.386538 -0.378790 -0.374153 -0.372019 -0.365121 -0.358505 -0.353866 -0.335374 -0.331917 -0.325005 -0.315251 -0.312189 -0.306548 -0.300194 -0.299454 -0.276978 -0.261545 -0.240675 -0.232240 -0.231009 -0.227111 -0.222921 -0.217554 -0.066730 -0.052477 -0.043066 -0.040285 -0.036138 0.033700 0.046864 0.068915 0.086069 0.092086 0.097263 0.100710 0.103581 0.107320 0.116020 0.125467 0.131157 0.131727 0.135579 0.139001 0.143259 0.146867 0.151996 0.155307 0.156815 0.175272 0.178574 0.185766 0.186858 0.206000 0.208613 0.218307 0.222422 0.228433 0.231957 0.249388 0.256290 0.257369 0.262206 0.267519 0.277811 0.278941 0.282495 0.288124 0.296046 0.301029 0.308293 0.319964 0.328323 0.335267 0.339110 0.345643 0.353383 0.359683 0.361188 0.366861 0.368973 0.372706 0.377817 0.380752 0.387581 0.394839 0.397576 0.400291 0.404813 0.409578 0.414872 0.419035 0.429657 0.436732 0.442753 0.448303 0.452015 0.459090 0.467409 0.479151 0.485912 0.495872 0.506314 0.514148 0.520038 0.528203 0.550856 0.571778 0.601651 0.605298 0.610749 0.616983 0.626481 0.630508 0.649260 0.659194 0.669050 0.691944 0.710504 0.713912 0.724199 0.736152 0.750413 0.784277 0.795662 0.818388 0.835902 0.866159 0.881904 0.890373 0.899578 0.908907 0.915178 0.918240 0.947040 0.961058 0.974986 0.984022 0.995039 1.008955 1.025137 1.041444 1.054115 1.069285 1.082070 1.096507 1.108354 1.120999 1.132673 1.151022 1.179950 1.186553 1.214334 1.239945 1.263146 1.279893 1.283661 1.336196 1.348684 1.370740 1.491063 1.503665 1.662748 1.714906 1.758277 22.274642 22.306354 22.421360 22.512678 22.523237 22.549235 22.557396 22.589056 22.591258 22.620193 22.632706 22.650106 22.669613 22.679431 22.684205 22.771641 22.779003 41.509286 41.514602 41.557643 29.115721 29.117359 29.116587 15.956311 15.957618 15.955197 15.957800 15.955434 15.954106 15.955140 15.956082 15.956155 15.955815 15.954623 15.955835 15.954648 15.956229 15.955757 15.955345 15.954424 2.451717 2.335444 2.819453 1.502073 1.507696 1.621582 1.609378 1.607881 1.603559 1.781033 1.545115 1.771346 1.564905 1.434235 1.486647 1.660421 1.629630 1.515017 1.342208 1.093900 1.249982 1.362944 1.387165 1.428603 1.493522 1.913709 1.422949 1.446419 1.342465 1.210332 1.332654 1.235713 1.460639 1.406332 1.341435 1.670439 1.207837 1.109037 1.478641 1.658467 1.529207 1.501750 1.467451 1.706480 2.255886 2.283428 1.488403 1.315560 1.465495 1.634130 1.475828 2.177388 1.586010 1.381122 1.563735 1.400743 2.352377 2.252770 1.968570 1.175012 1.224508 1.607758 1.562340 1.617932 1.335074 1.249929 1.203526 1.360610 1.195319 1.270621 1.321049 1.275820 1.306516 1.307461 1.279983 1.181852 1.375952 1.390596 1.789645 1.210232 1.246733 1.559451 1.193422 1.255022 1.336334 1.196439 1.229059 1.306353 1.484706 1.605946 1.533746 1.489214 1.390746 1.506315 1.498645 1.477261 1.347392 1.604158 1.630796 1.601431 2.183100 1.985087 1.905235 1.791986 1.679542 1.805082 1.711442 2.121548 1.701830 1.812040 1.692534 1.838689 1.754867 1.676349 1.828285 1.847057 1.844431 1.903627 2.121082 2.052194 1.746877 1.845359 2.083306 2.239543 1.638714 1.913256 1.700411 2.041536 1.979366 2.179308 2.269812 2.248110 1.957720 1.944246 1.990288 2.260451 2.122567 2.473015 2.741752 2.208222 2.878133 2.244363 1.995235 1.991428 2.232162 2.598154 2.552549 2.559430 2.518857 2.430000 2.334968 2.491109 2.633664 2.783953 2.846058 2.856464 2.932569 2.930351 2.907439 2.905915 2.861152 2.906733 2.976437 2.916382 2.907857 2.964844 2.959412 2.965019 2.981778 2.856496 2.967292 2.730883 2.743950 2.634632 2.695597 2.660056 2.833737 2.626394 2.646731 2.991638 2.642391 2.784415 2.903621 2.698697 2.753113 2.741616 2.849794 2.942780 2.944725 5.278437 5.110909 5.307169 57.414195 57.409790 57.407502 57.410139 57.410743 57.406299 57.406201 57.399912 57.398077 57.395717 57.388183 57.387046 57.394645 57.390522 57.396819 57.381322 57.381484 105.848319 105.844534 105.840972 8.775246651556D+02 PT6269.200S 2018-02-10T11:26:21.000+01:00 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257355 -0.247568 -0.177268 0.212830 -0.264008 0.418326 -0.767121 0.221778 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13273 0.85890 0.97702 0.97541 0.96671 1.21885 1.12360 0.27715 0.38809 0.35995 1.13245 0.85922 0.95385 0.90510 0.98111 1.21652 1.20230 0.16587 0.42669 0.41594 1.13254 0.85912 0.97660 0.86522 1.28834 1.03259 1.05349 0.43391 0.30285 0.28826 1.17448 0.81379 0.76193 0.50248 0.80755 0.89154 0.81597 0.07265 -0.06680 -0.01608 1.17437 0.81394 0.75672 0.61349 0.74774 0.94932 0.88686 0.05402 0.17125 0.11973 1.17436 0.81389 0.75150 0.45029 0.81632 0.88095 0.90283 0.12217 -0.16607 -0.12642 1.17421 0.81427 0.72621 0.72096 0.92646 0.92793 0.87371 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0.81417 0.75693 0.53130 0.87286 0.92286 0.80274 0.08726 0.07426 0.19796 0.51086 0.24163 0.50853 0.26997 0.50864 0.25344 0.50669 0.24745 0.51676 0.26032 0.51024 0.20999 0.51614 0.25926 0.51590 0.25480 0.50730 0.24547 0.51497 0.25834 0.51599 0.25564 0.51588 0.25174 0.51159 0.21952 0.51595 0.25631 0.51546 0.25481 0.51580 0.25437 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278413 -0.259043 -0.232918 0.242492 -0.287443 0.380196 -0.761344 0.293164 -0.395572 -0.348036 -0.233306 -0.230590 -0.484250 -0.242731 0.479580 -0.400627 -0.355122 -0.224471 -0.227062 -0.234779 0.247508 0.221496 0.237923 0.245863 0.222920 0.279777 0.224605 0.229304 0.247226 0.226697 0.228376 0.232377 0.268889 0.227741 0.229736 0.229836 0.00000 9.96394169e-01 -1.86416730e-01 9.95559489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5326 -0.4738 2.5305 3.6113 -115.4302 -104.6833 -113.9557 4.0245 -2.3236 1.2858 -4.0738 6.6731 -2.5993 4.0245 -2.3236 1.2858 71.4374 -5.8431 10.8626 15.1429 6.1280 20.3248 -3.5621 10.2361 1.3112 -29.7038 -4650.7584 -1982.8829 -1014.7603 67.7382 448.0126 35.0457 137.4309 290.3063 137.2709 -1111.5871 -958.9380 -503.7667 67.9733 103.7079 12.1663 0 -881.8976409 5.218E-9 1.495E-5 -3.0287834,4.9612703,-1.9324869,2.9921439,-1.7275449,0.9559493 C01 [X(C17H16O3)] 0.9963942 -0.1864167 0.9955595 @ -0.000004367 -0.000019245 0.000022563 -0.000001718 -0.000010647 -0.000011244 0.000020418 0.000027909 0.000026503 -0.000043955 0.000011868 -0.000023925 0.000093300 0.000036780 -0.000020399 -0.000013913 -0.000009249 -0.000012625 0.000002485 -0.000009306 0.000024524 -0.000047097 -0.000041987 -0.000006742 0.000006837 0.000005312 -0.000000435 -0.000000939 -0.000008669 -0.000005635 -0.000003313 -0.000000100 0.000005257 0.000005511 0.000000064 0.000004164 -0.000000227 0.000008829 0.000001493 -0.000000183 0.000006040 -0.000001599 -0.000016907 -0.000018146 -0.000006383 0.000012175 -0.000000605 0.000009507 0.000006704 0.000016686 0.000001258 -0.000005009 0.000009814 -0.000001677 0.000010136 -0.000001742 0.000006645 -0.000007572 -0.000003231 -0.000007403 -0.000019419 -0.000006050 0.000006692 0.000002866 0.000007565 -0.000003389 -0.000003159 -0.000003887 -0.000005915 0.000007798 -0.000002380 -0.000002397 -0.000000749 -0.000004210 -0.000001799 0.000002664 0.000000498 0.000004319 0.000001903 0.000001638 -0.000002717 -0.000001317 0.000001134 0.000003435 0.000001863 0.000002103 0.000002539 0.000000687 0.000000526 -0.000001759 -0.000000028 0.000001688 0.000003194 -0.000001545 -0.000002209 -0.000002710 0.000000321 -0.000000902 0.000000525 -0.000002453 0.000000358 -0.000001868 -0.000000159 0.000003159 -0.000000153 -0.000001644 0.000000596 -0.000001844 252.18009999999987 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250546 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24126.inp" -scrdir="/scratch/" chk=000250546-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 000250546 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000117 0.000036 0.121494 0.028837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.161751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.0096548640 232 544 232 71 71 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 0 252.18009999999987 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721874 0.000000 2.973471 2.345744 0.000000 1.513088 3.602232 3.262184 0.000000 1.495318 2.353237 2.466798 1.529239 0.000000 2.554169 4.141265 3.263533 1.508778 2.646436 0.000000 2.543280 4.607826 4.732437 1.522812 2.596212 2.588337 0.000000 2.557892 1.399624 1.249924 2.654277 1.501754 3.112227 3.948610 0.000000 3.868163 4.725973 4.242052 2.537157 3.657412 1.419624 3.077736 4.012613 0.000000 2.886507 4.717127 3.104026 2.543480 3.362927 1.417136 3.771866 3.475431 2.446982 0.000000 5.010612 5.701648 4.926843 3.836859 4.893214 2.457482 4.435979 4.982156 1.412003 2.826487 0.000000 4.297351 5.699281 3.995291 3.838901 4.678341 2.452956 4.938679 4.565018 2.821385 1.411750 2.444350 0.000000 5.012682 1.511863 2.794282 4.917659 3.765889 5.147037 6.023371 2.472217 5.594841 5.499692 6.306967 6.229653 0.000000 5.187497 6.137391 4.828729 4.349506 5.316400 2.840860 5.213883 5.221110 2.449291 2.451894 1.414341 1.413999 6.604656 0.000000 5.776321 2.492888 3.516887 5.320551 4.512197 5.218265 6.365643 3.311167 5.293895 5.636216 5.772476 6.095082 1.512273 6.161680 0.000000 6.880951 3.428000 4.878977 6.284328 5.506042 6.252022 7.113451 4.492425 6.110106 6.842273 6.577432 7.269270 2.542861 7.149207 1.417573 0.000000 5.777058 3.255435 3.382795 5.216102 4.737604 4.715822 6.374295 3.540420 4.665966 4.931879 4.838729 5.103281 2.544819 5.060888 1.420101 2.447730 0.000000 7.823671 4.645849 5.852048 7.035936 6.499834 6.778201 7.791482 5.557343 6.358677 7.376800 6.587827 7.581606 3.843568 7.211803 2.458108 1.413143 2.828872 0.000000 6.866989 4.515013 4.673777 6.093858 5.856980 5.386943 7.115774 4.815115 4.979277 5.644178 4.845635 5.533721 3.841639 5.142987 2.455497 2.823366 1.411594 2.448062 0.000000 7.818345 5.090992 5.768944 6.951976 6.652431 6.395851 7.792647 5.692159 5.843972 6.850939 5.787122 6.808961 4.351753 6.297870 2.839487 2.447855 2.450869 1.414066 1.415338 0.000000 2.200286 2.472074 3.333654 2.250106 1.097210 3.569143 2.734782 2.193496 4.411046 4.422421 5.730431 5.740082 3.975645 6.297756 4.826934 5.620174 5.320302 6.688643 6.432690 7.046359 0.000000 3.463626 4.694956 5.163808 2.180979 3.119909 2.920196 1.104495 4.294722 2.904396 4.281113 4.249730 5.283086 6.042028 5.277117 6.171891 6.736494 6.202934 7.280115 6.781792 7.300948 3.144032 0.000000 2.644285 4.698759 5.074181 2.168652 2.683801 3.517782 1.102834 4.163211 4.134790 4.592154 5.512297 5.859635 6.192897 6.250127 6.734177 7.435560 6.944048 8.244040 7.796670 8.409632 2.429169 1.790158 0.000000 3.002745 5.600493 5.403287 2.166501 3.476754 2.827637 1.103771 4.793746 3.261940 3.819918 4.450415 4.867819 6.980477 5.134985 7.277914 8.072603 7.138117 8.676088 7.806869 8.553498 3.734885 1.788384 1.790996 0.000000 4.241553 4.767143 4.808059 2.751626 3.799795 2.187584 2.837289 4.313166 1.095938 3.444336 2.170018 3.917258 5.717684 3.437147 5.361531 5.962847 4.935305 6.165989 5.170783 5.796434 4.312718 2.285163 3.846943 3.153946 0.000000 2.458512 4.727830 2.852847 2.734188 3.250553 2.166105 4.038539 3.358494 3.431534 1.093382 3.919691 2.186490 5.532380 3.448336 5.934773 7.224702 5.365693 7.917806 6.262586 7.497185 4.303924 4.754141 4.653257 4.100234 4.340582 0.000000 5.989857 6.380127 5.848348 4.710555 5.752411 3.447542 5.104765 5.831342 2.174661 3.922253 1.095788 3.439568 6.905404 2.181153 6.175646 6.788319 5.224512 6.582338 4.946756 5.700722 6.497765 4.713460 6.184433 5.109979 2.491609 5.015402 0.000000 4.906904 6.377985 4.408354 4.714194 5.426304 3.442200 5.869059 5.190044 3.916987 2.172500 3.438863 1.095612 6.781195 2.179748 6.706019 7.946466 5.656051 8.270281 6.098284 7.443859 6.514105 6.304265 6.729078 5.747202 5.012868 2.516333 4.347841 0.000000 4.995800 2.121575 2.374820 5.140559 3.990919 5.261382 6.413221 2.532526 5.879430 5.327769 6.486891 5.999215 1.103836 6.548002 2.181455 3.384759 2.760058 4.576536 4.133782 4.876625 4.375765 6.586369 6.604539 7.287379 6.190742 5.211710 7.183963 6.387627 0.000000 5.678893 2.061769 3.723852 5.661275 4.377867 6.075765 6.629261 3.257406 6.521595 6.505047 7.308743 7.300757 1.100949 7.675203 2.179676 2.667338 3.456856 4.072659 4.625989 4.873717 4.333090 6.617399 6.647852 7.646063 6.531633 6.482227 7.868675 7.857296 1.814400 0.000000 6.251972 7.065400 5.703654 5.445415 6.386503 3.936796 6.276700 6.194259 3.442729 3.445095 2.181478 2.182181 7.387513 1.095939 6.815935 7.752766 5.590995 7.662193 5.459625 6.598366 7.373667 6.294012 7.325960 6.144801 4.340919 4.356510 2.515114 2.514774 7.285756 8.470169 0.000000 7.190119 3.561971 5.372272 6.684339 5.748554 6.875652 7.406027 4.827435 6.817430 7.543873 7.431239 8.109210 2.746920 8.060602 2.179189 1.097126 3.441907 2.178362 3.920488 3.441375 5.661900 7.028614 7.576920 8.429867 6.576388 7.843559 7.664852 8.804543 3.684388 2.422226 8.726964 0.000000 5.180366 3.256240 2.623655 4.777206 4.361398 4.162333 6.090388 3.112674 4.338054 4.116262 4.468114 4.261405 2.745355 4.437184 2.178519 3.439179 1.096008 3.924867 2.181039 3.445798 5.116345 6.090274 6.693035 6.765225 4.830594 4.464309 5.038253 4.710498 2.595221 3.797620 4.994021 4.344796 0.000000 8.735633 5.489965 6.883264 7.903755 7.364368 7.710826 8.533644 6.503563 7.211089 8.390430 7.448623 8.601498 4.719826 8.159090 3.449181 2.178337 3.924590 1.095726 3.442051 2.180066 7.444342 7.935323 8.941423 9.436242 6.903197 8.952229 7.340566 9.317901 5.512823 4.760979 8.583671 2.507223 5.020585 0.000000 7.164526 5.292073 5.034503 6.362176 6.333229 5.419713 7.409626 5.349248 4.918918 5.505382 4.480654 5.124554 4.717280 4.598880 3.445982 3.918933 2.174039 3.441660 1.095570 2.181011 7.031190 7.105793 8.195997 7.972522 5.252296 6.199717 4.512512 5.601344 4.852499 5.587595 4.724661 5.016053 2.508478 4.348716 0.000000 8.727070 6.151383 6.757673 7.770446 7.602467 7.106780 8.535185 6.707537 6.390508 7.556985 6.154405 7.364394 5.447696 6.681030 3.935430 3.441324 3.443713 2.180106 2.182101 1.095943 8.008966 7.968810 9.210957 9.234929 6.308363 8.284019 5.885809 7.984708 5.952694 5.949801 6.835863 4.346871 4.351600 2.511849 2.514244 0.000000 C17H16O3 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 0 252.18009999999987 AuxInfo=1/0/N:7,20,14,18,19,11,12,16,17,9,10,13,15,6,5,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:36OOO1CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s6;s6;s9;s10;s2;s11s12;s13;s15;s15;s16;s17;s18s19;s5;s7;s7;s7;s9;s10;s11;s12;s13;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4672440 0.2480837 0.1964791 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= 11628 NPrTT= 59808 LenC2= 10460 LenP2D= 33665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.574647244621 -881.513168956449 0.061478288172 -881.718832480447 -0.205663523998 -881.341430581121 0.377401899325 -881.870380357727 -0.528949776606 -881.894235221469 -0.023854863742 -881.897516187791 -0.003280966322 -881.897662922064 -0.000146734272 -881.897674625724 -0.000011703661 -881.897675801339 -0.000001175615 -881.897675616253 0.000000185086 -881.897676262989 -0.000000646737 -881.897676396730 -0.000000133740 -881.897676511093 -0.000000114363 -881.897676512097 -0.000000001004 -881.897676512241 -0.000000000145 -881.897676512257 -0.000000000016 -881.897676512 17 8.775244346467e+02 -4.995873980274e+03 1.766442214252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605120. 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= 27028 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= 1.14D-14 1.00D-09 XBig12= 3.97D+02 6.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.08D+02 2.64D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.90D-01 5.19D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.99D-04 8.28D-04. 82 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.98D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.21D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.24D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.095 -5.349 206.393 -25.211 -5.184 156.274 277.077 -10.907 408.305 -87.990 -15.462 330.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3072.100S 2018-02-10T11:39:17.000+01:00 -18.81011 -18.78537 -18.76637 -10.03412 -9.98316 -9.97237 -9.96088 -9.92149 -9.91968 -9.91326 -9.91272 -9.91228 -9.91027 -9.90965 -9.90790 -9.90777 -9.90720 -9.90457 -9.90322 -9.90132 -1.01113 -0.97885 -0.93393 -0.78335 -0.77877 -0.71486 -0.70964 -0.67920 -0.67469 -0.66714 -0.66374 -0.61665 -0.57421 -0.55203 -0.54526 -0.54136 -0.52050 -0.49978 -0.48158 -0.46504 -0.45461 -0.43677 -0.42159 -0.42068 -0.40948 -0.40324 -0.40007 -0.39564 -0.38654 -0.37879 -0.37415 -0.37202 -0.36512 -0.35851 -0.35387 -0.33538 -0.33192 -0.32501 -0.31525 -0.31219 -0.30655 -0.30020 -0.29946 -0.27698 -0.26155 -0.24068 -0.23224 -0.23101 -0.22711 -0.22292 -0.21755 -0.06673 -0.05248 -0.04307 -0.04029 -0.03613 0.03370 0.04687 0.06891 0.08607 0.09208 0.09726 0.10070 0.10358 0.10731 0.11601 0.12547 0.13115 0.13173 0.13557 0.13899 0.14325 0.14686 0.15200 0.15529 0.15682 0.17527 0.17856 0.18576 0.18685 0.20598 0.20861 0.21828 0.22244 0.22843 0.23194 0.24940 0.25627 0.25737 0.26220 0.26751 0.27781 0.27893 0.28248 0.28809 0.29603 0.30103 0.30827 0.31995 0.32830 0.33526 0.33911 0.34564 0.35339 0.35970 0.36119 0.36686 0.36897 0.37272 0.37782 0.38074 0.38755 0.39484 0.39757 0.40026 0.40479 0.40955 0.41485 0.41904 0.42961 0.43674 0.44277 0.44828 0.45201 0.45908 0.46738 0.47913 0.48591 0.49587 0.50627 0.51414 0.52003 0.52821 0.55080 0.57178 0.60165 0.60528 0.61074 0.61697 0.62645 0.63052 0.64927 0.65918 0.66910 0.69192 0.71050 0.71391 0.72419 0.73616 0.75040 0.78425 0.79562 0.81838 0.83591 0.86616 0.88191 0.89037 0.89958 0.90889 0.91518 0.91824 0.94703 0.96104 0.97496 0.98400 0.99506 1.00893 1.02514 1.04143 1.05412 1.06928 1.08207 1.09652 1.10833 1.12099 1.13266 1.15102 1.17996 1.18655 1.21433 1.23993 1.26313 1.27989 1.28366 1.33619 1.34868 1.37075 1.49104 1.50366 1.66275 1.71490 1.75824 22.27464 22.30635 22.42135 22.51267 22.52323 22.54923 22.55739 22.58905 22.59125 22.62019 22.63270 22.65010 22.66961 22.67943 22.68420 22.77164 22.77900 41.50928 41.51460 41.55763 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278373 -0.258992 -0.232888 0.242420 -0.287439 0.380179 -0.761280 0.293119 -0.395578 -0.348052 -0.233276 -0.230599 -0.484238 -0.242741 0.479447 -0.400534 -0.355016 -0.224535 -0.227091 -0.234723 0.247457 0.221481 0.237924 0.245854 0.222900 0.279806 0.224594 0.229303 0.247208 0.226723 0.228397 0.232368 0.268865 0.227765 0.229742 0.229801 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 O O O C C C C C C C C C C C C C C C C C -0.278373 -0.258992 -0.232888 0.242420 -0.039982 0.380179 -0.056021 0.293119 -0.172678 -0.068246 -0.008681 -0.001296 -0.010306 -0.014343 0.479447 -0.168166 -0.086152 0.003230 0.002651 -0.004922 0.00000 -8.30752783e-01 4.34956852e-01 1.06740150e+00 1.74095381e+02 -5.34943799e+00 2.06392604e+02 -2.52110307e+01 -5.18374930e+00 1.56274109e+02 -5.3083 -3.4575 -0.0001 0.0003 0.0007 10.2989 13.0524 24.0447 31.4499 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 12.1280 23.9144 31.3338 40.3832 61.1230 78.8082 117.0995 149.2355 175.1732 194.6790 210.5633 232.2215 264.4063 282.9804 326.2606 354.0449 374.5509 402.8048 403.4500 418.3673 445.4465 490.5353 513.1659 548.2901 592.2920 614.8608 616.9896 651.1860 680.7567 692.7314 703.1545 705.1473 745.9499 758.3885 772.1529 815.9167 830.8926 848.8911 853.9263 859.1517 907.6283 927.2931 935.6592 978.5950 980.2805 984.2715 989.6137 990.1726 997.8663 1001.0102 1003.8671 1017.9428 1026.8267 1027.5781 1061.2455 1088.6231 1091.9438 1092.5279 1124.4070 1172.6820 1173.4230 1190.2222 1190.9289 1222.0906 1233.9437 1236.5280 1314.6576 1317.3881 1329.6854 1343.5481 1370.2314 1380.7223 1385.5033 1394.3203 1435.3319 1442.2995 1462.3678 1462.7960 1466.9472 1484.6527 1486.0534 1589.2155 1594.1907 1614.1535 1614.7587 1642.5685 2994.2972 3035.7211 3089.0017 3103.2659 3112.1117 3113.2564 3120.1357 3123.3576 3128.8289 3133.1046 3140.2523 3145.8998 3151.2252 3160.3045 3165.4349 3177.3132 5.5747 4.4647 3.9911 4.0827 5.3742 6.5769 3.8871 4.9157 1.4775 4.7955 2.7959 3.9466 5.3575 4.2761 3.3196 3.4437 5.3478 2.8167 2.8331 3.3940 4.2085 4.1074 4.9348 3.6509 4.5436 6.4496 6.3007 5.9477 5.7883 6.0164 1.7519 1.8447 3.1281 2.5674 1.9200 3.6048 4.7992 4.7196 1.2817 1.2967 3.4631 1.4450 1.5454 1.4048 1.7908 1.4494 5.6869 5.4482 1.4297 1.3529 2.4945 1.6883 2.2013 1.9479 1.7277 1.6569 1.5591 1.7336 3.2017 1.0523 1.0539 1.1223 1.1147 2.7087 1.1738 2.6160 2.7226 1.3600 1.2615 1.3129 2.2559 7.3731 7.7881 1.2155 2.2250 2.1866 1.0643 1.1203 1.1072 2.3008 2.1803 6.1334 6.0718 6.0717 6.0602 10.2453 1.0359 1.0590 1.0987 1.1004 1.0887 1.1065 1.0868 1.0847 1.0875 1.0886 1.0919 1.0938 1.0965 1.0986 1.1016 1.0967 0.0005 0.0015 0.0023 0.0039 0.0118 0.0241 0.0314 0.0645 0.0267 0.1071 0.0730 0.1254 0.2207 0.2018 0.2082 0.2543 0.4420 0.2693 0.2717 0.3500 0.4920 0.5823 0.7657 0.6467 0.9391 1.4366 1.4132 1.4860 1.5805 1.7011 0.5104 0.5404 1.0255 0.8700 0.6745 1.4139 1.9521 2.0038 0.5506 0.5639 1.6809 0.7321 0.7971 0.7926 1.0139 0.8273 3.2814 3.1472 0.8388 0.7987 1.4811 1.0308 1.3675 1.2118 1.1465 1.1569 1.0953 1.2192 2.3850 0.8526 0.8550 0.9367 0.9315 2.3835 1.0530 2.3566 2.7724 1.3906 1.3142 1.3963 2.4956 8.2815 8.8084 1.3923 2.7008 2.6799 1.3411 1.4124 1.4038 2.9879 2.8369 9.1268 9.0917 9.3207 9.3101 16.2863 5.4720 5.7503 6.1766 6.2436 6.2126 6.3189 6.2339 6.2343 6.2725 6.2958 6.3441 6.3779 6.4155 6.4646 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