Gaussian 09 GINC-KIMIK2030 CBGUSER 000287391 EM64L-G09RevD.01 15-Apr-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 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15546.inp" -scrdir="/scratch/" chk=000287391.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 000287391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 19 35 20 36 19 20 6 9 19 10 20 9 11 13 10 12 14 23 24 15 25 16 26 17 27 18 28 21 29 22 30 21 31 22 32 33 34 1.3746 0.9975 1.3746 0.9975 1.2087 1.2087 1.478 1.343 1.4888 1.343 1.4888 1.4708 1.403 1.4059 1.4708 1.403 1.4059 1.1049 1.1049 1.3976 1.0933 1.3976 1.0933 1.3961 1.0892 1.3961 1.0892 1.3979 1.0891 1.398 1.0891 1.3996 1.0892 1.3996 1.0892 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 6 6 9 5 5 10 9 9 11 10 10 12 5 5 7 6 6 8 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 1 1 3 2 2 4 15 15 17 16 16 18 1 2 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 20 20 20 21 21 21 22 22 22 35 36 9 19 19 10 20 20 11 13 13 12 14 14 7 23 23 8 24 24 15 25 25 16 26 26 17 27 27 18 28 28 21 29 29 22 30 30 21 31 31 22 32 32 3 5 5 4 6 6 17 33 33 18 34 34 112.3545 112.3558 122.4447 113.4421 124.0395 122.448 113.4414 124.0367 121.1748 118.9394 119.8619 121.176 118.939 119.861 126.1768 119.4255 114.3935 126.179 119.4232 114.3936 119.9106 119.8027 120.2866 119.911 119.8023 120.2867 119.879 120.1002 120.0192 119.8795 120.1013 120.0176 120.1919 119.7756 120.0325 120.1921 119.7765 120.0314 120.1818 119.8624 119.9556 120.1817 119.8616 119.9565 119.9268 111.2174 128.8284 119.929 111.2184 128.8253 119.9709 120.0655 119.9636 119.9707 120.0646 119.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 9 9 19 19 6 6 19 19 6 6 9 9 5 5 20 20 5 5 10 10 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 6 6 6 6 9 9 9 9 19 19 19 19 10 10 10 10 20 20 20 20 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 5 4 6 10 20 10 20 7 23 7 23 1 3 1 3 8 24 8 24 2 4 2 4 5 23 5 23 15 25 15 25 17 27 17 27 6 24 6 24 16 26 16 26 18 28 18 28 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 0.454 178.7146 0.4518 178.7167 127.4737 -49.5177 -49.5206 133.4881 -178.5397 0.6645 -1.8679 177.3363 -111.6 66.4649 71.4612 -110.4739 -178.5474 0.6612 -1.8787 177.3298 -111.5549 66.5148 71.509 -110.4213 -56.8109 123.9502 124.9715 -54.2674 -178.3825 1.7132 -0.1811 179.9146 178.9044 -1.564 0.6628 -179.8056 -56.7744 123.9825 125.0077 -54.2354 -178.3848 1.7063 -0.1832 179.908 178.9067 -1.5618 0.6649 -179.8037 -0.2725 179.7591 179.6313 -0.3371 -0.2721 179.759 179.6363 -0.3326 -0.6928 179.4637 179.7752 -0.0683 -0.6932 179.4641 179.775 -0.0677 0.245 -179.8167 -179.7867 0.1516 0.2461 -179.8163 -179.785 0.1526 0.24 -179.6984 -179.9166 0.145 0.2388 -179.6988 -179.9186 0.1438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10901 LenP2D= 34718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00319 0.00444 0.00849 0.01197 0.01671 0.01707 0.01740 0.01781 0.01842 0.01991 0.02028 0.02041 0.02065 0.02076 0.02078 0.02085 0.02103 0.02105 0.02106 0.02109 0.02113 0.02113 0.02119 0.02121 0.02121 0.02126 0.02139 0.02304 0.02581 0.02820 0.05698 0.06497 0.14894 0.15648 0.15900 0.15996 0.15998 0.15999 0.15999 0.16000 0.16001 0.16002 0.16006 0.16022 0.16096 0.16148 0.19343 0.21998 0.22000 0.22004 0.22011 0.23132 0.23266 0.23381 0.23671 0.24478 0.24829 0.24943 0.24990 0.25077 0.25683 0.28631 0.32069 0.33192 0.33197 0.33628 0.33795 0.34122 0.34836 0.34906 0.34906 0.34911 0.34912 0.34915 0.34942 0.34945 0.35007 0.35163 0.37894 0.41189 0.41272 0.41555 0.41610 0.44634 0.45037 0.45417 0.45559 0.45870 0.45901 0.46160 0.47135 0.47835 0.48108 0.48802 0.49700 0.50235 0.51948 0.61260 0.63174 0.84878 1.00583 RFO step: Lambda=-3.74915529D-09. 1 2 0.00049145 0.00000013 0.00000009 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 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 D74 D75 D76 D77 D78 D79 D80 2.65286 1.88584 2.65300 1.88585 2.36172 2.36175 2.78712 2.60510 2.84942 2.60506 2.84938 2.77480 2.69645 2.69807 2.77474 2.69646 2.69809 2.07750 2.07752 2.66202 2.06565 2.66205 2.06561 2.66178 2.07330 2.66178 2.07329 2.67456 2.07058 2.67456 2.07059 2.67331 2.07005 2.67332 2.07004 2.07016 2.07017 1.90496 1.90469 2.13895 2.01071 2.13196 2.13877 2.01042 2.13243 2.17863 2.04766 2.05673 2.17856 2.04770 2.05676 2.27831 2.02305 1.98127 2.27869 2.02275 1.98119 2.10726 2.09934 2.07570 2.10722 2.09918 2.07587 2.11805 2.07679 2.08822 2.11804 2.07685 2.08817 2.10519 2.08662 2.09133 2.10520 2.08662 2.09131 2.09437 2.09202 2.09680 2.09437 2.09204 2.09677 2.12676 1.95131 2.20436 2.12655 1.95142 2.20444 2.08440 2.09886 2.09987 2.08441 2.09885 2.09987 -0.02060 3.08175 -0.02056 3.08125 2.93199 -0.15077 -0.15073 3.04970 3.11716 -0.06318 -0.08735 3.01549 -1.49658 1.60366 1.70363 -1.47932 3.11799 -0.06233 -0.08651 3.01635 -1.50108 1.59858 1.69912 -1.48441 -0.32909 2.85051 2.83246 -0.27112 3.13698 -0.05052 -0.02466 3.07102 -3.13103 -0.00611 0.02909 -3.12917 -0.32954 2.85005 2.83200 -0.27159 3.13723 -0.05074 -0.02441 3.07080 -3.13123 -0.00646 0.02888 -3.12953 0.00464 3.13573 -3.09165 0.03944 0.00450 3.13535 -3.09133 0.03953 -0.01328 3.13065 -3.13809 0.00584 -0.01322 3.13066 -3.13789 0.00600 0.01189 -3.14049 -3.11918 0.01163 0.01187 -3.14052 -3.11896 0.01183 -0.00760 -3.13840 3.13165 0.00084 -0.00754 -3.13833 3.13175 0.00097 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00001 2.65286 1.88583 2.65299 1.88584 2.36171 2.36175 2.78707 2.60510 2.84939 2.60506 2.84937 2.77479 2.69643 2.69808 2.77473 2.69646 2.69808 2.07750 2.07753 2.66203 2.06565 2.66205 2.06562 2.66177 2.07329 2.66178 2.07329 2.67455 2.07058 2.67456 2.07059 2.67332 2.07005 2.67332 2.07004 2.07016 2.07016 1.90494 1.90470 2.13894 2.01072 2.13196 2.13875 2.01052 2.13236 2.17862 2.04766 2.05674 2.17850 2.04774 2.05678 2.27832 2.02305 1.98125 2.27862 2.02277 1.98124 2.10725 2.09933 2.07571 2.10722 2.09918 2.07587 2.11804 2.07680 2.08822 2.11803 2.07685 2.08818 2.10519 2.08662 2.09133 2.10520 2.08663 2.09131 2.09437 2.09202 2.09680 2.09437 2.09205 2.09677 2.12677 1.95131 2.20436 2.12656 1.95144 2.20441 2.08441 2.09885 2.09988 2.08442 2.09885 2.09987 -0.02064 3.08169 -0.02060 3.08128 2.93192 -0.15080 -0.15075 3.04972 3.11735 -0.06310 -0.08722 3.01552 -1.49678 1.60343 1.70347 -1.47950 3.11776 -0.06247 -0.08677 3.01618 -1.50032 1.59940 1.69991 -1.48355 -0.32924 2.85047 2.83220 -0.27128 3.13694 -0.05061 -0.02459 3.07104 -3.13099 -0.00606 0.02903 -3.12922 -0.32998 2.84953 2.83158 -0.27210 3.13724 -0.05079 -0.02441 3.07074 -3.13124 -0.00648 0.02889 -3.12954 0.00461 3.13570 -3.09164 0.03946 0.00449 3.13534 -3.09127 0.03957 -0.01326 3.13067 -3.13809 0.00584 -0.01324 3.13065 -3.13789 0.00600 0.01187 -3.14049 -3.11919 0.01164 0.01187 -3.14053 -3.11895 0.01184 -0.00758 -3.13840 3.13167 0.00085 -0.00753 -3.13831 3.13176 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002126 0.000491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241156e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 19 35 20 36 19 20 6 9 19 10 20 9 11 13 10 12 14 23 24 15 25 16 26 17 27 18 28 21 29 22 30 21 31 22 32 33 34 1.4038 0.9979 1.4039 0.9979 1.2498 1.2498 1.4749 1.3786 1.5078 1.3785 1.5078 1.4684 1.4269 1.4278 1.4683 1.4269 1.4278 1.0994 1.0994 1.4087 1.0931 1.4087 1.0931 1.4086 1.0971 1.4086 1.0971 1.4153 1.0957 1.4153 1.0957 1.4147 1.0954 1.4147 1.0954 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 6 6 9 5 5 10 9 9 11 10 10 12 5 5 7 6 6 8 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 1 1 3 2 2 4 15 15 17 16 16 18 1 2 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 20 20 20 21 21 21 22 22 22 35 36 9 19 19 10 20 20 11 13 13 12 14 14 7 23 23 8 24 24 15 25 25 16 26 26 17 27 27 18 28 28 21 29 29 22 30 30 21 31 31 22 32 32 3 5 5 4 6 6 17 33 33 18 34 34 109.1462 109.1309 122.553 115.2053 122.1522 122.5424 115.1888 122.1794 124.8262 117.3223 117.842 124.8222 117.3245 117.8438 130.5373 115.9122 113.5184 130.5592 115.895 113.5137 120.7369 120.2832 118.9287 120.7348 120.2743 118.9386 121.3553 118.9915 119.6463 121.3548 118.9949 119.6433 120.6183 119.5548 119.8242 120.6193 119.5547 119.8231 119.9986 119.8637 120.1376 119.9984 119.8653 120.1362 121.8544 111.8019 126.3006 121.8422 111.8081 126.3053 119.4275 120.2556 120.314 119.4279 120.2554 120.3138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 36 36 9 9 19 19 6 6 19 19 6 6 9 9 5 5 20 20 5 5 10 10 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 6 6 6 6 9 9 9 9 19 19 19 19 10 10 10 10 20 20 20 20 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 5 4 6 10 20 10 20 7 23 7 23 1 3 1 3 8 24 8 24 2 4 2 4 5 23 5 23 15 25 15 25 17 27 17 27 6 24 6 24 16 26 16 26 18 28 18 28 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 -1.1804 176.5713 -1.1781 176.5426 167.9904 -8.6383 -8.6362 174.7351 178.6004 -3.6199 -5.005 172.7747 -85.7478 91.8827 97.6107 -84.7589 178.6479 -3.5714 -4.9568 172.8239 -86.0055 91.5918 97.3523 -85.0505 -18.8556 163.3223 162.2879 -15.5342 179.7359 -2.8946 -1.413 175.9564 -179.3947 -0.35 1.6668 -179.2884 -18.8815 163.2957 162.2617 -15.5611 179.75 -2.9074 -1.3987 175.9439 -179.4065 -0.3702 1.6549 -179.3088 0.2659 179.6642 -177.1387 2.2596 0.2576 179.6426 -177.12 2.2649 -0.7608 179.3732 -179.7995 0.3346 -0.7576 179.3737 -179.7877 0.3436 0.681 -179.9369 -178.7157 0.6664 0.6802 -179.9388 -178.7031 0.678 -0.4355 -179.8172 179.4301 0.0484 -0.4322 -179.8129 179.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432446 0.000000 2.237929 4.989804 0.000000 4.990505 2.237940 5.398185 0.000000 2.363774 3.374064 2.435942 3.121243 0.000000 3.374435 2.363791 3.120954 2.435926 1.477955 0.000000 3.281577 5.407282 3.884419 4.453842 2.509740 3.866551 0.000000 5.407879 3.282262 4.453407 3.883933 3.866594 2.509765 6.245792 0.000000 3.077442 4.089912 3.442145 3.118561 1.343003 2.473407 1.470788 4.865986 0.000000 4.090450 3.077795 3.118245 3.441839 2.473448 1.343005 4.865967 1.470786 3.557054 0.000000 2.898208 5.794057 4.156934 5.222457 3.182819 4.594939 1.402995 7.047778 2.503590 5.646398 0.000000 5.794809 2.898649 5.222030 4.156032 4.594836 3.182665 7.047588 1.403005 5.646169 2.503613 7.677498 0.000000 4.546881 6.555031 4.724360 5.289554 3.589415 4.831359 1.405875 7.012079 2.478064 5.672891 2.430858 7.975144 0.000000 6.555517 4.547846 5.289091 4.724199 4.831561 3.589622 7.012308 1.405874 5.673193 2.478057 7.975511 2.430856 7.556204 0.000000 3.983572 7.176967 5.158136 6.538337 4.523367 5.962720 2.424269 8.385959 3.779616 6.960717 1.397571 9.054029 2.799904 9.261983 0.000000 7.177710 3.984161 6.537866 5.157229 5.962645 4.523263 8.385799 2.424276 6.960533 3.779629 9.054028 1.397564 9.261663 2.799901 10.434543 0.000000 5.297074 7.801759 5.617248 6.593184 4.814255 6.143671 2.425133 8.352648 3.761820 6.978326 2.799993 9.304054 1.396132 8.900989 2.422425 10.611882 0.000000 7.802309 5.298114 6.592698 5.616958 6.143848 4.814426 8.352853 2.425146 6.978585 3.761827 9.304381 2.799995 8.900998 1.396140 10.612174 2.422424 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85939 0.95247 0.88116 1.21423 1.15896 1.08888 0.44906 0.37312 0.30564 1.13233 0.85939 0.95247 0.88115 1.21400 1.14845 1.09962 0.44879 0.36318 0.31585 1.13246 0.85921 0.97416 0.84367 1.07546 1.11291 1.21977 0.36567 0.21479 0.39866 1.13246 0.85921 0.97416 0.84367 1.07570 1.12252 1.20992 0.36574 0.22447 0.38892 1.17426 0.81386 0.75279 0.40613 0.91564 0.87437 0.84805 -0.07282 -0.06537 0.15519 1.17426 0.81386 0.75279 0.40614 0.91558 0.87761 0.84485 -0.07261 -0.08427 0.17405 1.17432 0.81388 0.75593 0.40914 0.90635 0.78853 0.92942 -0.12414 0.19679 -0.20872 1.17432 0.81388 0.75593 0.40914 0.90634 0.79168 0.92627 -0.12411 0.18955 -0.20166 1.17437 0.81387 0.75295 0.57371 0.92000 0.90512 0.78962 0.05447 0.18181 0.22756 1.17437 0.81387 0.75296 0.57365 0.91994 0.91562 0.77916 0.05472 0.18041 0.22866 1.17437 0.81395 0.75486 0.54763 0.92683 0.75408 0.94356 0.04258 0.22665 0.20225 1.17437 0.81395 0.75486 0.54762 0.92674 0.75688 0.94086 0.04230 0.22488 0.20434 1.17436 0.81402 0.75254 0.54372 0.92567 0.77047 0.93077 0.07795 0.23699 0.16956 1.17436 0.81402 0.75254 0.54372 0.92569 0.77373 0.92749 0.07831 0.23753 0.16878 1.17438 0.81411 0.75520 0.51085 0.92625 0.76267 0.93404 0.03199 0.24901 0.08437 1.17438 0.81411 0.75520 0.51087 0.92628 0.76606 0.93062 0.03236 0.24842 0.08460 1.17438 0.81412 0.75550 0.51255 0.92122 0.76314 0.93767 0.01747 0.23198 0.10233 1.17438 0.81412 0.75550 0.51255 0.92118 0.76622 0.93465 0.01717 0.22806 0.10653 1.17456 0.81372 0.80385 0.28852 0.74731 0.93397 0.79379 0.15936 0.13282 0.09796 1.17456 0.81372 0.80384 0.28861 0.74740 0.93752 0.79017 0.15920 0.13757 0.09329 1.17439 0.81414 0.75610 0.52142 0.94056 0.76183 0.91676 0.15150 0.23545 -0.03195 1.17439 0.81414 0.75610 0.52142 0.94053 0.76478 0.91384 0.15149 0.23095 -0.02745 0.50567 0.21674 0.50566 0.21676 0.51195 0.19796 0.51195 0.19793 0.51881 0.23400 0.51881 0.23398 0.51944 0.24898 0.51944 0.24896 0.51914 0.24919 0.51914 0.24920 0.51922 0.24781 0.51922 0.24781 0.46908 0.15079 0.46908 0.15080 0.0005 -0.0426 1.3747 1.3754 -104.8175 -135.1624 -110.6466 -6.2024 -0.1984 -0.7549 12.0580 -18.2869 6.2289 -6.2024 -0.1984 -0.7549 0.2927 -2.4810 -34.7603 2.3223 0.2305 -14.9263 -2.1009 2.0996 18.8625 -35.7271 -8347.6703 -1070.3129 -936.4899 -174.9257 -2.0330 -43.4804 -9.5801 -1.1287 5.6944 -1884.1322 -1534.5094 -251.6597 -10.7198 2.9247 -48.0771 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729544 0.000000 2.320464 5.552736 0.000000 5.550033 2.320406 5.377574 0.000000 2.411782 3.209043 2.463087 3.337504 0.000000 3.206733 2.411912 3.339758 2.463134 1.474881 0.000000 3.789184 4.719897 3.718553 4.772591 2.586072 3.916580 0.000000 4.715355 3.786665 4.776638 3.723004 3.916563 2.586249 6.467312 0.000000 3.331288 3.419305 3.324223 3.418585 1.378560 2.502750 1.468361 5.079851 0.000000 3.415120 3.329676 3.422526 3.326435 2.502605 1.378538 5.079615 1.468327 3.754091 0.000000 3.412922 5.666026 3.550261 5.983900 3.202267 4.660145 1.426898 7.068939 2.566167 5.618314 0.000000 5.662263 3.409806 5.987739 3.555675 4.660502 3.202609 7.069564 1.426907 5.619059 2.566099 7.819842 0.000000 5.215643 5.397339 4.966679 5.176012 3.789072 4.944876 1.427758 7.505107 2.473685 6.194015 2.444889 7.978149 0.000000 5.391972 5.213137 5.180198 4.971322 4.944534 3.789121 7.504618 1.427766 6.193867 2.473691 7.976955 2.444926 8.590359 0.000000 4.640673 6.949422 4.674912 7.225554 4.597083 6.055034 2.464768 8.469677 3.840651 7.014534 1.408683 9.222825 2.814324 9.348825 0.000000 6.945260 4.637459 7.229533 4.681057 6.055352 4.597432 8.470336 2.464760 7.015305 3.840591 9.222773 1.408694 9.350152 2.814334 10.626918 0.000000 6.092762 6.736364 5.824819 6.575112 5.026681 6.279429 2.472936 8.838387 3.784461 7.485262 2.827942 9.359344 1.408553 9.878056 2.443730 10.739271 0.000000 6.730952 6.089903 6.579290 5.830380 6.279197 5.026812 8.838092 2.472939 7.485290 3.784456 9.358272 2.827980 9.878331 1.408556 10.738068 2.443739 11.194736 0.000000 1.403836 4.498721 1.249767 4.723793 1.507848 2.518538 3.141186 4.316016 2.527139 2.871974 3.099767 5.357785 4.509822 5.006451 4.415461 6.682244 5.499934 6.407330 0.000000 4.496898 1.403908 4.725218 1.249783 2.518289 1.507828 4.315929 3.142128 2.871821 2.527433 5.357349 3.101028 5.006799 4.510716 6.681931 4.416868 6.407635 5.501068 3.878271 0.000000 5.860546 7.422991 5.706094 7.488156 5.360149 6.755902 2.858828 9.271548 4.324917 7.846038 2.453241 9.923218 2.444955 10.223415 1.415317 11.326018 1.414656 11.590908 5.466539 7.139647 0.000000 7.418065 5.857408 7.492299 5.712286 6.755952 5.360404 9.271767 2.858821 7.846468 4.324881 9.922660 2.453265 10.224292 2.444959 11.325423 1.415319 11.591588 1.414661 7.139637 5.467885 12.100481 0.000000 4.280246 2.954429 4.270641 2.700179 2.105611 2.665664 2.157084 5.158548 1.099366 4.022741 3.472646 5.452467 2.593663 6.381546 4.611583 6.804545 3.997152 7.570577 3.492172 2.419496 4.830128 7.758652 0.000000 2.948985 4.278837 2.704733 4.272353 2.665097 2.105406 5.157702 2.157008 4.022286 1.099378 5.451005 3.472522 6.381089 2.593661 6.802989 4.611449 7.569866 3.997120 2.419098 3.492268 7.757459 4.830033 4.536893 0.000000 2.481373 5.596579 2.992969 6.125782 2.986478 4.404083 2.191795 6.615388 2.829302 5.168967 1.093096 7.453345 3.443544 7.436535 2.160772 8.834751 3.919906 8.823158 2.472544 5.331258 3.434071 9.454808 3.868111 4.866645 0.000000 5.593544 2.478036 6.129110 2.997892 4.404603 2.986783 6.616369 2.191692 5.169995 2.829055 7.453708 1.093076 7.438124 3.443494 8.835237 2.160874 8.824673 3.919916 5.331822 2.473781 9.455832 3.434136 4.868484 3.867774 7.173679 0.000000 5.806869 5.095816 5.483751 4.603073 4.002533 4.898963 2.181896 7.391700 2.655989 6.201136 3.439456 7.721557 1.097141 8.532976 3.911464 9.044570 2.171766 9.746668 4.997325 4.662824 3.437213 9.980571 2.314788 6.547050 4.354252 7.125822 0.000000 5.090259 5.804787 4.607230 5.487510 4.898376 4.002475 7.390748 2.181937 6.200617 2.656084 7.719927 3.439508 8.532418 1.097137 9.042721 3.911470 9.745778 2.171734 4.662207 4.997966 9.979093 3.437194 6.547044 2.314976 7.123838 4.354205 8.580635 0.000000 4.856667 7.742805 5.009769 8.146913 5.296080 6.759144 3.453192 9.055924 4.731054 7.596373 2.169708 9.881156 3.909923 9.848979 1.095704 11.273843 3.437198 11.247579 4.843938 7.517794 2.178580 11.906783 5.584792 7.262768 2.478186 9.546186 5.007053 9.465363 0.000000 7.739033 4.853463 8.150797 5.016061 6.759664 5.296519 9.056976 3.453194 7.597453 4.730997 9.881478 2.169721 9.850789 3.909934 11.274286 1.095708 11.249325 3.437201 7.518273 4.845459 11.907898 2.178573 7.264704 5.584635 9.546035 2.478355 9.467702 5.007061 11.959460 0.000000 7.160243 7.398813 6.817894 7.094876 5.945502 7.109296 3.461035 9.656773 4.646170 8.351880 3.923349 10.102260 2.172688 10.722058 3.439221 11.456793 1.095423 12.006958 6.521234 7.076503 2.181122 12.348209 4.663790 8.500100 5.015202 9.525171 2.496710 10.627270 4.346256 11.913372 0.000000 7.393138 7.157444 7.099015 6.823361 7.108931 5.945590 9.656224 3.461049 8.351722 4.646194 10.100898 3.923385 10.722057 2.172705 11.455227 3.439218 12.006629 1.095420 7.076018 6.522317 12.347156 2.181109 8.500606 4.663815 9.523359 5.015210 10.627926 2.496686 11.911212 4.346239 12.833830 0.000000 6.805446 8.486838 6.636078 8.554266 6.442167 7.847295 3.954302 10.353313 5.420221 8.920696 3.444881 11.017288 3.439234 11.282411 2.183031 12.420542 2.183060 12.657162 6.470149 8.228601 1.095482 13.187286 5.901590 8.794925 4.334392 10.546959 4.343442 11.004832 2.512251 13.001490 2.517577 13.395391 0.000000 8.481831 6.802247 8.558423 6.642519 7.847364 6.442441 10.353596 3.954298 8.921181 5.420188 11.016751 3.444902 11.283406 3.439239 12.419969 2.183032 12.657963 2.183063 8.228570 6.471562 13.187358 1.095484 8.796209 5.901493 10.545922 4.334482 11.006466 4.343416 13.000359 2.512236 13.396607 2.517555 14.275344 0.000000 0.997941 5.688090 2.393758 6.432245 3.276137 4.038413 4.487565 5.233651 4.194111 4.013485 3.872736 6.297828 5.906761 5.683928 4.936960 7.506504 6.655073 7.003942 1.971194 5.408426 6.251118 7.824888 5.191455 3.316506 2.837181 6.353018 6.580141 5.219384 4.954860 8.359971 7.741229 7.543596 7.115687 8.862963 0.000000 5.687850 0.997948 6.434212 2.393368 4.039824 3.276112 5.237117 4.486095 4.016395 4.193040 6.300634 3.870920 5.688373 5.905281 7.509794 4.935091 7.008531 6.653414 5.409614 1.971083 7.828978 6.249310 3.320618 5.190436 6.355197 2.835257 5.224122 6.578868 8.362948 4.952997 7.548546 7.739593 8.867192 7.113852 6.658002 0.000000 0.6756471 0.1319567 0.1169804 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= 235 235 235 235 235 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10772 LenP2D= 34282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.03D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -993.490317850172 -993.444393644196 0.045924205976 -993.738690689001 -0.294297044805 -993.772389165618 -0.033698476617 -993.896840450076 -0.124451284458 -993.901831741776 -0.004991291699 -993.902309162467 -0.000477420692 -993.902450287284 -0.000141124817 -993.902453912027 -0.000003624743 -993.902477910801 -0.000023998774 -993.902478176490 -0.000000265689 -993.902478244179 -0.000000067688 -993.902478432457 -0.000000188278 -993.902478443753 -0.000000011296 -993.902478445338 -0.000000001584 -993.902478445441 -0.000000000104 -993.902478445442 -0.000000000001 -993.902478445458 -0.000000000016 -993.902478445 18 9.903116430364e+02 -5.594922719130e+03 1.973405316318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02711539e-04 -1.67451255e-02 5.40851899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 6 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 -0.010467221 -0.008895734 0.026616500 0.010521681 0.007262584 0.027123074 0.022344147 0.057335490 -0.032689527 -0.022352936 -0.055207523 -0.036125856 0.012690524 0.007687788 0.003873020 -0.012651922 -0.007940888 0.003382065 0.008965409 -0.001136040 -0.000117992 -0.008947912 0.001114696 -0.000029587 -0.012999430 -0.018561954 -0.008565299 0.012961815 0.019070838 -0.007400062 -0.000196399 0.001425541 0.012679745 0.000163405 -0.002205132 0.012540366 0.000744158 -0.003453140 -0.005332845 -0.000719218 0.003777207 -0.005106732 -0.005066510 0.001718271 0.007760034 0.005049405 -0.002185484 0.007626734 -0.004557834 -0.000289911 -0.009850841 0.004554509 0.000890237 -0.009810355 -0.017053871 -0.036983099 0.016223192 0.016995312 0.035890288 0.018431703 -0.011284277 0.002108253 -0.000848172 0.011272595 -0.002040709 -0.000978278 0.003658089 0.005455837 0.000018585 -0.003623681 -0.005444687 -0.000291753 -0.000601614 -0.001705804 -0.001503334 0.000612461 0.001814818 -0.001406465 0.003039268 -0.001059561 -0.003356702 -0.003046050 0.001262924 -0.003287417 -0.002585740 0.000490830 0.003826305 0.002598757 -0.000725993 0.003790211 -0.002116714 -0.000079682 -0.003986497 0.002111966 0.000326443 -0.003980727 -0.004797039 0.000575483 -0.000391369 0.004796862 -0.000548669 -0.000433224 0.002163579 0.000310117 -0.004189756 -0.002175575 -0.000053636 -0.004208744 0.057335490 0.013105450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.927619141357 -993.927775398883 -0.000156257525 -993.927775211476 0.000000187407 -993.927798684214 -0.000023472738 -993.927792571557 0.000006112657 -993.927799453420 -0.000006881863 -993.927799544885 -0.000000091465 -993.927799611521 -0.000000066636 -993.927799612704 -0.000000001183 -993.927799612932 -0.000000000228 -993.927799612910 0.000000000021 -993.927799613 11 9.891109114355e+02 -5.538440221753e+03 1.945580158908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823372 -18.823361 -18.783410 -18.783366 -10.055317 -10.055289 -9.946144 -9.945984 -9.929523 -9.929513 -9.928487 -9.928471 -9.915498 -9.915490 -9.914954 -9.914942 -9.914411 -9.914405 -9.914330 -9.914317 -9.913767 -9.913753 -1.031020 -1.030416 -0.950322 -0.950141 -0.795722 -0.788817 -0.773031 -0.727344 -0.697328 -0.683976 -0.683311 -0.666264 -0.632689 -0.609944 -0.573507 -0.558702 -0.555566 -0.548856 -0.520804 -0.517081 -0.481054 -0.478217 -0.458473 -0.441231 -0.435347 -0.425367 -0.422217 -0.420374 -0.413699 -0.400837 -0.396208 -0.392086 -0.380753 -0.379584 -0.370984 -0.370824 -0.365432 -0.349132 -0.344020 -0.338968 -0.337860 -0.317455 -0.315151 -0.308789 -0.307567 -0.303679 -0.291065 -0.289200 -0.269479 -0.251925 -0.245010 -0.234680 -0.234608 -0.231380 -0.192882 -0.104349 -0.080985 -0.061806 -0.053394 -0.044184 -0.043748 -0.007642 0.006660 0.028915 0.036562 0.085189 0.094225 0.094813 0.098292 0.106474 0.110560 0.118705 0.125104 0.126196 0.132438 0.134125 0.140689 0.151852 0.161253 0.169679 0.173173 0.174445 0.201624 0.204662 0.209413 0.211722 0.217758 0.229380 0.233703 0.240259 0.243175 0.249784 0.259980 0.260247 0.268252 0.277353 0.281792 0.287227 0.290556 0.293399 0.297633 0.306484 0.318537 0.327756 0.335698 0.335967 0.336406 0.345306 0.348379 0.354689 0.364417 0.364972 0.373846 0.376811 0.380735 0.382984 0.387965 0.394049 0.394905 0.396380 0.398606 0.406929 0.413021 0.421850 0.426897 0.427107 0.434011 0.446671 0.448040 0.464423 0.479463 0.479558 0.493884 0.498421 0.503835 0.526327 0.535034 0.535103 0.548226 0.561563 0.562504 0.577491 0.577900 0.587035 0.590740 0.601020 0.612627 0.615442 0.624989 0.632126 0.658424 0.663026 0.668728 0.673186 0.681580 0.694121 0.696297 0.719279 0.731524 0.740454 0.746385 0.769485 0.793971 0.795629 0.816440 0.818781 0.868457 0.879663 0.896982 0.900998 0.911871 0.915297 0.942341 0.947090 0.964192 0.974582 0.981495 0.984223 1.011278 1.032300 1.044658 1.057534 1.064532 1.074395 1.091380 1.130568 1.131862 1.152788 1.174210 1.190213 1.190291 1.225633 1.271105 1.275861 1.340999 1.359593 1.409074 1.433603 1.482513 1.485645 1.657701 1.658742 1.676277 1.708856 22.260803 22.383394 22.459527 22.502254 22.515639 22.523301 22.547259 22.547738 22.569663 22.598827 22.633508 22.671320 22.676519 22.687800 22.759603 22.773290 22.773430 22.793181 41.457448 41.459038 41.513217 41.530025 29.115850 29.115863 29.116694 29.116692 15.955195 15.955548 15.954208 15.952255 15.954664 15.954810 15.953133 15.953135 15.955793 15.955904 15.954297 15.954322 15.955379 15.955438 15.955810 15.955834 15.954383 15.954381 2.503908 2.513573 2.860465 2.864085 1.528890 1.489818 1.554345 1.575325 1.614974 1.603250 1.607397 1.734902 1.653481 1.736722 1.784067 1.490625 1.426776 1.508806 1.468987 1.732903 1.089926 1.328906 1.200364 1.387233 2.013460 2.329538 1.882522 1.480501 1.464384 1.598876 1.528215 1.377025 1.238497 1.330565 1.504659 1.530614 1.728529 2.047119 1.011341 1.020575 2.087356 1.454162 1.396969 1.279629 1.402211 1.416516 2.277982 2.366477 1.271249 2.377604 1.913114 1.159266 1.142011 1.698309 1.316862 1.422751 2.327158 2.340814 1.519212 1.417566 1.420644 1.558859 1.626782 1.552401 1.596849 1.294093 1.638199 1.474706 1.300697 1.838200 1.415030 2.022151 1.188515 1.165774 1.233192 1.215435 1.563241 1.516514 1.582658 1.713479 2.038194 1.790188 1.215048 1.587396 1.073035 1.043378 1.086902 1.478314 1.241427 1.503379 1.219452 2.308550 1.332208 1.300169 1.529007 1.663466 1.294358 1.404298 1.674094 1.506225 1.815290 1.436020 1.541754 1.423222 1.787493 1.779806 1.366796 2.066201 1.725546 1.515507 1.620856 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0.16795 0.06895 1.17465 0.81363 0.79939 0.37753 0.71327 0.91920 0.79536 0.25270 0.16918 0.06746 1.17443 0.81414 0.75651 0.53863 0.94023 0.87779 0.77977 0.14582 0.02693 0.18432 1.17443 0.81414 0.75652 0.53861 0.94019 0.88557 0.77202 0.14588 0.01383 0.19738 0.51599 0.25463 0.51602 0.25462 0.51818 0.24048 0.51815 0.24042 0.51579 0.25086 0.51580 0.25084 0.51583 0.25644 0.51583 0.25644 0.51586 0.25368 0.51586 0.25370 0.51554 0.25208 0.51553 0.25207 0.47267 0.14618 0.47267 0.14618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C 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 -0.392649 -0.392678 -0.190232 -0.190427 0.305959 0.306070 0.439312 0.439227 -0.395506 -0.395361 -0.333153 -0.333249 -0.396859 -0.396926 -0.246526 -0.246550 -0.244857 -0.244818 -0.082876 -0.082389 -0.238576 -0.238570 0.229378 0.229360 0.241334 0.241428 0.233345 0.233358 0.227727 0.227727 0.230461 0.230448 0.232389 0.232391 0.381146 0.381144 0.00000 2.39719594e-03 -2.76659546e-02 9.09908652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0061 -0.0703 2.3128 2.3138 -98.8511 -110.3263 -137.8522 2.3371 0.0153 0.8528 16.8255 5.3502 -22.1757 2.3371 0.0153 0.8528 0.2854 -4.1844 -13.3454 3.4155 0.0466 -11.7728 -3.0128 2.7219 39.3128 -51.1434 -8394.6276 -1397.2802 -466.5151 -133.0707 -1.4082 -160.8139 -13.6301 -0.1351 -14.7674 -1778.6231 -1880.9962 -316.0476 3.3515 -0.3475 -55.8494 0 -993.9277996 8.788E-9 3.807E-6 12.5093279,3.9777634,-16.4870912,1.7375638,0.0113812,0.6340705 C01 [X(C18H14O4)] 0.0023972 -0.027666 0.9099087 @ -0.000004370 -0.000005910 -0.000001909 -0.000002089 0.000001299 -0.000011934 0.000002031 -0.000001896 0.000002005 0.000004213 0.000002451 -0.000005692 0.000007236 0.000009197 0.000005669 -0.000015007 -0.000005661 -0.000007872 0.000006011 -0.000000613 0.000007061 -0.000002043 0.000000380 0.000003885 -0.000006482 0.000001143 0.000006267 0.000005589 0.000004378 -0.000006021 0.000001670 -0.000000353 -0.000007091 -0.000001054 0.000001925 -0.000004168 -0.000003543 -0.000003202 -0.000003881 0.000002880 0.000001933 0.000000427 -0.000002027 -0.000003035 -0.000000368 0.000000017 0.000000016 -0.000000495 0.000003145 -0.000002008 -0.000001167 -0.000002180 0.000001593 -0.000000260 0.000005566 0.000001774 0.000006119 0.000003622 -0.000003944 0.000013578 0.000000293 0.000000520 0.000002108 -0.000001011 0.000001218 0.000001259 -0.000000138 -0.000000769 -0.000002221 -0.000003456 0.000000729 -0.000000219 -0.000001652 -0.000002267 0.000002555 0.000002058 0.000000765 0.000002690 0.000000626 0.000000220 -0.000001001 -0.000001195 0.000000504 0.000001153 0.000000035 -0.000001806 0.000000804 0.000000589 0.000001327 -0.000001415 0.000000618 -0.000000632 -0.000000665 -0.000000553 0.000001496 0.000001322 0.000000431 -0.000001152 -0.000000081 -0.000000395 0.000001451 -0.000000172 0.000000842 -0.000001944 0.000000536 -0.000000278 0.000000872 -0.000000806 280.19019999999983 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000287391 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16699.inp" -scrdir="/scratch/" chk=000287391-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 000287391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.082664 0.028441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.506608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.8213245445 248 584 248 77 77 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729544 0.000000 2.320463 5.552736 0.000000 5.550033 2.320406 5.377575 0.000000 2.411781 3.209043 2.463087 3.337505 0.000000 3.206733 2.411913 3.339759 2.463134 1.474881 0.000000 3.789183 4.719897 3.718552 4.772591 2.586072 3.916581 0.000000 4.715355 3.786665 4.776639 3.723004 3.916563 2.586249 6.467313 0.000000 3.331287 3.419305 3.324224 3.418586 1.378560 2.502751 1.468361 5.079851 0.000000 3.415120 3.329677 3.422526 3.326435 2.502605 1.378537 5.079615 1.468327 3.754091 0.000000 3.412921 5.666026 3.550260 5.983901 3.202267 4.660145 1.426898 7.068938 2.566167 5.618314 0.000000 5.662263 3.409807 5.987740 3.555675 4.660502 3.202609 7.069564 1.426907 5.619060 2.566099 7.819842 0.000000 5.215644 5.397339 4.966679 5.176013 3.789073 4.944877 1.427759 7.505107 2.473685 6.194015 2.444890 7.978149 0.000000 5.391972 5.213138 5.180199 4.971322 4.944534 3.789121 7.504618 1.427766 6.193867 2.473691 7.976954 2.444926 8.590360 0.000000 4.640673 6.949422 4.674912 7.225555 4.597084 6.055035 2.464768 8.469678 3.840652 7.014535 1.408683 9.222826 2.814325 9.348826 0.000000 6.945261 4.637459 7.229533 4.681056 6.055352 4.597432 8.470336 2.464760 7.015305 3.840591 9.222773 1.408694 9.350152 2.814334 10.626919 0.000000 6.092761 6.736364 5.824818 6.575112 5.026680 6.279429 2.472936 8.838387 3.784460 7.485261 2.827942 9.359344 1.408552 9.878056 2.443730 10.739271 0.000000 6.730952 6.089903 6.579291 5.830380 6.279197 5.026812 8.838092 2.472939 7.485290 3.784455 9.358272 2.827979 9.878331 1.408556 10.738069 2.443739 11.194736 0.000000 1.403835 4.498720 1.249766 4.723793 1.507847 2.518538 3.141185 4.316016 2.527139 2.871974 3.099767 5.357785 4.509822 5.006451 4.415461 6.682244 5.499933 6.407330 0.000000 4.496898 1.403908 4.725219 1.249783 2.518290 1.507828 4.315929 3.142128 2.871821 2.527433 5.357349 3.101029 5.006800 4.510716 6.681931 4.416868 6.407634 5.501068 3.878270 0.000000 5.860546 7.422990 5.706094 7.488157 5.360149 6.755903 2.858828 9.271548 4.324917 7.846038 2.453242 9.923218 2.444955 10.223415 1.415318 11.326018 1.414656 11.590909 5.466539 7.139647 0.000000 7.418065 5.857408 7.492300 5.712286 6.755952 5.360404 9.271767 2.858821 7.846469 4.324880 9.922660 2.453264 10.224292 2.444959 11.325423 1.415319 11.591587 1.414661 7.139637 5.467885 12.100481 0.000000 4.280246 2.954429 4.270641 2.700179 2.105611 2.665664 2.157085 5.158548 1.099366 4.022741 3.472646 5.452467 2.593664 6.381546 4.611584 6.804545 3.997152 7.570577 3.492172 2.419495 4.830128 7.758652 0.000000 2.948985 4.278837 2.704733 4.272354 2.665097 2.105406 5.157702 2.157009 4.022286 1.099378 5.451005 3.472522 6.381089 2.593662 6.802990 4.611450 7.569865 3.997120 2.419098 3.492268 7.757459 4.830033 4.536893 0.000000 2.481372 5.596579 2.992969 6.125783 2.986477 4.404083 2.191795 6.615389 2.829302 5.168967 1.093095 7.453345 3.443545 7.436536 2.160773 8.834751 3.919905 8.823158 2.472544 5.331258 3.434072 9.454809 3.868112 4.866645 0.000000 5.593543 2.478036 6.129110 2.997892 4.404603 2.986783 6.616368 2.191692 5.169995 2.829054 7.453707 1.093076 7.438124 3.443493 8.835237 2.160874 8.824673 3.919916 5.331822 2.473781 9.455832 3.434136 4.868483 3.867774 7.173678 0.000000 5.806868 5.095816 5.483752 4.603073 4.002533 4.898963 2.181896 7.391700 2.655989 6.201136 3.439457 7.721558 1.097141 8.532976 3.911465 9.044570 2.171766 9.746667 4.997325 4.662824 3.437213 9.980570 2.314788 6.547050 4.354253 7.125822 0.000000 5.090259 5.804787 4.607231 5.487510 4.898376 4.002475 7.390748 2.181937 6.200618 2.656084 7.719927 3.439508 8.532419 1.097138 9.042722 3.911471 9.745778 2.171734 4.662208 4.997967 9.979094 3.437194 6.547045 2.314976 7.123838 4.354205 8.580635 0.000000 4.856667 7.742806 5.009768 8.146913 5.296080 6.759144 3.453192 9.055924 4.731054 7.596373 2.169708 9.881157 3.909923 9.848980 1.095704 11.273843 3.437198 11.247579 4.843938 7.517795 2.178581 11.906783 5.584793 7.262768 2.478187 9.546186 5.007054 9.465364 0.000000 7.739033 4.853463 8.150797 5.016061 6.759664 5.296519 9.056976 3.453194 7.597453 4.730997 9.881477 2.169721 9.850789 3.909933 11.274286 1.095708 11.249324 3.437201 7.518273 4.845459 11.907897 2.178574 7.264703 5.584635 9.546035 2.478355 9.467701 5.007062 11.959461 0.000000 7.160243 7.398813 6.817894 7.094876 5.945502 7.109297 3.461036 9.656773 4.646170 8.351881 3.923350 10.102261 2.172688 10.722058 3.439222 11.456793 1.095424 12.006958 6.521234 7.076503 2.181122 12.348209 4.663790 8.500100 5.015202 9.525171 2.496710 10.627271 4.346256 11.913372 0.000000 7.393138 7.157444 7.099015 6.823362 7.108931 5.945590 9.656224 3.461049 8.351722 4.646194 10.100898 3.923385 10.722058 2.172705 11.455227 3.439219 12.006629 1.095421 7.076019 6.522317 12.347156 2.181109 8.500606 4.663815 9.523359 5.015210 10.627926 2.496686 11.911212 4.346240 12.833830 0.000000 6.805446 8.486838 6.636078 8.554266 6.442167 7.847295 3.954302 10.353313 5.420221 8.920696 3.444881 11.017288 3.439234 11.282411 2.183030 12.420542 2.183060 12.657162 6.470149 8.228601 1.095482 13.187286 5.901591 8.794924 4.334392 10.546958 4.343442 11.004833 2.512251 13.001489 2.517576 13.395391 0.000000 8.481831 6.802248 8.558424 6.642519 7.847365 6.442441 10.353597 3.954298 8.921182 5.420188 11.016751 3.444902 11.283407 3.439240 12.419970 2.183033 12.657963 2.183064 8.228571 6.471562 13.187359 1.095485 8.796209 5.901493 10.545922 4.334483 11.006466 4.343416 13.000360 2.512237 13.396608 2.517556 14.275344 0.000000 0.997941 5.688090 2.393758 6.432246 3.276136 4.038413 4.487565 5.233651 4.194112 4.013486 3.872736 6.297828 5.906761 5.683928 4.936960 7.506504 6.655073 7.003942 1.971194 5.408427 6.251118 7.824888 5.191455 3.316506 2.837182 6.353017 6.580141 5.219384 4.954860 8.359970 7.741229 7.543596 7.115688 8.862963 0.000000 5.687850 0.997948 6.434213 2.393367 4.039824 3.276112 5.237117 4.486094 4.016395 4.193040 6.300635 3.870920 5.688374 5.905280 7.509795 4.935091 7.008531 6.653414 5.409614 1.971083 7.828978 6.249309 3.320617 5.190436 6.355196 2.835257 5.224122 6.578868 8.362949 4.952996 7.548547 7.739593 8.867192 7.113852 6.658002 0.000000 C18H14O4 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,15,17,16,18,11,13,12,14,9,10,7,8,5,6,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:36OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s3s5;s2s4s6;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6756471 0.1319567 0.1169804 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10772 LenP2D= 34282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.03D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -993.520535303864 -993.635013992501 -0.114478688638 -993.679580598020 -0.044566605518 -993.178782844346 0.500797753673 -993.896755351165 -0.717972506819 -993.923221803162 -0.026466451997 -993.927649916674 -0.004428113512 -993.927741485261 -0.000091568588 -993.927755829556 -0.000014344295 -993.927781263082 -0.000025433525 -993.927780468280 0.000000794802 -993.927781689969 -0.000001221690 -993.927781720457 -0.000000030487 -993.927781810778 -0.000000090321 -993.927781814322 -0.000000003544 -993.927781814410 -0.000000000088 -993.927781814505 -0.000000000095 -993.927781814522 -0.000000000017 -993.927781815 18 9.891109936384e+02 -5.538440325356e+03 1.945580225358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408974. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.07D+03 4.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.74D+02 4.11D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.88D+00 1.67D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.03D-03 2.97D-03. 87 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.40D-07 3.65D-05. 20 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.54D-11 3.57D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.21D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.741 22.175 195.983 -0.027 -0.009 117.002 942.645 90.689 409.590 -0.174 -0.041 241.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3047.700S 2018-04-15T11:57:20.000+02:00 -18.82337 -18.82336 -18.78340 -18.78337 -10.05531 -10.05529 -9.94614 -9.94598 -9.92952 -9.92951 -9.92849 -9.92847 -9.91550 -9.91549 -9.91496 -9.91494 -9.91441 -9.91440 -9.91433 -9.91432 -9.91377 -9.91375 -1.03102 -1.03041 -0.95032 -0.95014 -0.79572 -0.78882 -0.77303 -0.72734 -0.69733 -0.68398 -0.68331 -0.66626 -0.63269 -0.60994 -0.57351 -0.55870 -0.55556 -0.54886 -0.52080 -0.51708 -0.48106 -0.47822 -0.45847 -0.44123 -0.43535 -0.42537 -0.42222 -0.42037 -0.41370 -0.40084 -0.39621 -0.39209 -0.38075 -0.37958 -0.37098 -0.37082 -0.36543 -0.34913 -0.34402 -0.33897 -0.33786 -0.31745 -0.31515 -0.30879 -0.30757 -0.30368 -0.29106 -0.28920 -0.26948 -0.25192 -0.24501 -0.23468 -0.23461 -0.23138 -0.19288 -0.10435 -0.08098 -0.06180 -0.05339 -0.04418 -0.04375 -0.00764 0.00666 0.02892 0.03656 0.08519 0.09423 0.09481 0.09829 0.10647 0.11056 0.11870 0.12511 0.12620 0.13244 0.13413 0.14069 0.15185 0.16125 0.16968 0.17318 0.17445 0.20162 0.20467 0.20941 0.21172 0.21776 0.22939 0.23370 0.24027 0.24318 0.24978 0.25998 0.26025 0.26825 0.27736 0.28179 0.28723 0.29056 0.29340 0.29763 0.30650 0.31855 0.32776 0.33571 0.33596 0.33641 0.34531 0.34838 0.35469 0.36442 0.36497 0.37384 0.37680 0.38074 0.38299 0.38796 0.39404 0.39491 0.39639 0.39860 0.40693 0.41302 0.42185 0.42690 0.42711 0.43401 0.44667 0.44804 0.46442 0.47946 0.47957 0.49388 0.49841 0.50383 0.52633 0.53503 0.53509 0.54823 0.56157 0.56250 0.57749 0.57790 0.58703 0.59074 0.60102 0.61263 0.61544 0.62499 0.63213 0.65842 0.66302 0.66873 0.67319 0.68159 0.69413 0.69630 0.71928 0.73152 0.74045 0.74638 0.76948 0.79397 0.79563 0.81644 0.81879 0.86845 0.87966 0.89698 0.90100 0.91187 0.91530 0.94234 0.94709 0.96419 0.97458 0.98150 0.98422 1.01128 1.03230 1.04466 1.05753 1.06453 1.07440 1.09138 1.13057 1.13186 1.15278 1.17421 1.19021 1.19029 1.22562 1.27110 1.27586 1.34100 1.35959 1.40908 1.43360 1.48252 1.48565 1.65770 1.65874 1.67627 1.70886 22.26080 22.38339 22.45953 22.50226 22.51564 22.52330 22.54726 22.54774 22.56966 22.59883 22.63351 22.67132 22.67652 22.68780 22.75960 22.77329 22.77343 22.79318 41.45745 41.45904 41.51322 41.53003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C 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 -0.392644 -0.392694 -0.190226 -0.190442 0.305936 0.306058 0.439346 0.439237 -0.395511 -0.395298 -0.333107 -0.333262 -0.396875 -0.396884 -0.246539 -0.246542 -0.244844 -0.244837 -0.082897 -0.082388 -0.238578 -0.238565 0.229381 0.229344 0.241294 0.241420 0.233355 0.233342 0.227728 0.227721 0.230454 0.230457 0.232389 0.232386 0.381144 0.381145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.011500 -0.011549 -0.190226 -0.190442 0.305936 0.306058 0.439346 0.439237 -0.166130 -0.165954 -0.091813 -0.091843 -0.163520 -0.163542 -0.018811 -0.018822 -0.014391 -0.014381 -0.082897 -0.082388 -0.006190 -0.006179 0.00000 -1.59339906e-03 -5.03224873e-04 9.10227833e-01 4.85741106e+02 2.21750382e+01 1.95983044e+02 -2.67935138e-02 -8.91036254e-03 1.17001821e+02 -8.8020 -2.2557 0.0006 0.0009 0.0010 2.5830 13.7779 15.9962 19.5259 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 13.5279 15.9515 19.4329 45.5376 48.0147 50.3898 54.6642 99.0306 112.3867 142.4491 150.2438 181.9927 219.6224 220.5798 256.1865 273.3939 315.5327 322.6258 402.1239 402.5539 432.6327 478.6973 508.3014 518.4998 527.1565 587.6422 589.4394 599.9318 614.3289 615.2161 626.0117 650.6160 685.7132 687.3816 694.6149 694.7850 739.4470 759.5175 769.2674 784.2716 788.3854 842.5183 843.7255 865.9917 871.3321 890.8911 906.8736 926.7277 931.0618 975.5146 975.5711 987.9916 988.1933 996.3849 996.4911 1025.5622 1027.6105 1031.8900 1053.2460 1090.4831 1093.0419 1174.2472 1174.6650 1194.6936 1199.3255 1199.6518 1219.9981 1253.1101 1258.5762 1282.8566 1319.4131 1333.2876 1364.4550 1380.0654 1396.2614 1408.6787 1440.8292 1441.6742 1483.3895 1486.7672 1570.3298 1579.1101 1587.8925 1607.7801 1613.2516 1615.7370 1646.1578 1648.3440 3096.3200 3096.9443 3121.1385 3121.1619 3131.5936 3131.6378 3145.1762 3145.1895 3161.9963 3162.1088 3175.6471 3175.8704 3482.5308 3482.6214 5.2006 4.8830 5.8596 6.0490 7.0106 7.6245 6.2245 5.0052 6.4238 6.7360 5.7725 6.0830 5.0223 6.8079 7.9031 5.1500 3.6617 4.4176 2.8028 2.7955 5.0050 3.3589 2.9404 4.5054 3.4274 2.4654 2.2766 5.3081 5.8216 6.3471 2.8799 1.8307 2.7780 3.6400 1.8745 1.8096 4.6879 1.8620 2.1031 4.9610 5.5178 1.2785 1.2674 3.3585 1.6182 1.4971 4.9788 1.5279 1.6839 1.4475 1.4486 5.0802 5.0941 1.3393 1.3369 3.0694 2.3074 2.4162 2.3868 1.6520 1.6439 1.0742 1.0618 1.7821 1.1190 1.1838 2.8451 2.1011 1.7876 3.0709 1.6041 1.4572 1.8854 5.7279 2.8480 2.1293 2.2327 2.2249 2.1707 2.2816 6.3750 5.7301 5.7541 5.9997 6.0568 6.6782 9.5500 9.5742 1.0879 1.0878 1.0871 1.0871 1.0872 1.0872 1.0931 1.0931 1.0975 1.0975 1.0969 1.0969 1.0637 1.0637 0.0006 0.0007 0.0013 0.0074 0.0095 0.0114 0.0110 0.0289 0.0478 0.0805 0.0768 0.1187 0.1427 0.1952 0.3056 0.2268 0.2148 0.2709 0.2670 0.2669 0.5519 0.4535 0.4476 0.7136 0.5612 0.5016 0.4660 1.1256 1.2945 1.4154 0.6649 0.4566 0.7696 1.0133 0.5329 0.5147 1.5102 0.6328 0.7333 1.7979 2.0206 0.5347 0.5316 1.4840 0.7238 0.7001 2.4125 0.7731 0.8600 0.8116 0.8123 2.9217 2.9309 0.7834 0.7822 1.9021 1.4356 1.5158 1.5600 1.1575 1.1572 0.8727 0.8632 1.4986 0.9483 1.0038 2.4949 1.9439 1.6684 2.9776 1.6453 1.5262 2.0681 6.4276 3.2713 2.4895 2.7309 2.7246 2.8142 2.9715 9.2621 8.4185 8.5482 9.1376 9.2875 10.2720 15.2474 15.3268 6.1454 6.1473 6.2393 6.2393 6.2818 6.2820 6.3709 6.3711 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