Gaussian 09 GINC-KIMIK2070 CBGUSER 000236698 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,10,11,8,9,13,14,7,4,6,12,5,17,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s4;s6;s6;s1;s8s12;s9s12;s10;s11;s2s3s5;s15s16;s1;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2686.inp" -scrdir="/scratch/" chk=000236698.chk nprocshared=4 mem=3GB #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 000236698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 19 12 19 17 33 17 7 8 9 6 7 17 10 11 20 13 21 14 22 15 23 16 24 13 14 25 26 18 27 18 28 29 30 31 32 1.3747 1.4489 1.3777 0.9957 1.2095 1.4669 1.4125 1.4028 1.4793 1.3439 1.4859 1.4037 1.4041 1.0997 1.3868 1.091 1.3971 1.0961 1.3975 1.0888 1.3962 1.0929 1.4129 1.4 1.0877 1.0851 1.3985 1.0889 1.3992 1.089 1.0884 1.0937 1.0938 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 7 7 8 6 6 7 5 5 10 4 4 5 4 4 13 4 4 14 6 6 15 6 6 16 1 1 13 8 8 12 9 9 12 10 10 18 11 11 18 2 2 3 15 15 16 1 1 1 30 30 31 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 33 8 9 9 7 17 17 10 11 11 5 20 20 13 21 21 14 22 22 15 23 23 16 24 24 13 14 14 12 25 25 12 26 26 18 27 27 18 28 28 3 5 5 16 29 29 30 31 32 31 32 32 117.937 112.3173 118.6916 121.802 119.4839 122.305 115.0613 122.6329 119.8915 120.1017 120.0053 126.6219 114.3226 119.0483 120.7013 119.6752 119.6207 120.8431 119.9426 119.2143 119.7731 120.0946 120.1299 119.8458 119.5761 120.5781 112.5999 125.6863 121.7137 118.6739 121.8849 119.4411 118.5796 119.6892 121.7307 120.2212 119.795 119.9837 120.183 119.8274 119.9895 119.3302 110.8976 129.7708 119.9701 120.0239 120.0058 110.3205 110.3272 101.7304 111.9894 111.0188 111.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 33 33 8 8 9 9 7 7 9 9 7 7 8 8 7 7 17 17 6 6 17 17 6 6 7 7 5 5 11 11 5 5 10 10 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 1 1 14 14 1 1 13 13 10 10 27 27 11 11 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 19 19 19 17 17 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 13 14 30 31 32 3 5 5 20 5 20 13 21 13 21 14 22 14 22 10 11 10 11 4 20 4 20 2 3 2 3 15 23 15 23 16 24 16 24 12 25 12 25 12 26 12 26 18 27 18 27 18 28 18 28 8 25 8 25 9 26 9 26 16 29 16 29 15 29 15 29 179.667 -0.4786 62.3835 -61.879 -179.7424 0.1421 179.742 -133.258 45.7484 48.4779 -132.5156 -179.0126 1.6005 -0.7074 179.9057 178.4514 -1.5599 0.2007 -179.8105 56.9778 -122.5715 -122.7157 57.7351 -179.7379 1.2977 -0.0677 -179.032 -71.7142 107.8319 108.5934 -71.8604 -179.2636 1.2951 0.2861 -179.1552 179.0922 -0.9939 -0.4566 179.4573 0.6554 -179.38 -179.9573 0.0072 0.3322 -179.9193 -179.6567 0.0918 0.0526 -179.8325 179.4937 -0.3915 0.2888 -179.7768 -179.6242 0.3102 179.753 -0.2124 -0.108 179.9266 179.7745 0.0315 -0.3835 179.8735 -0.2208 179.9298 179.6641 -0.1853 0.0492 179.8986 -179.885 -0.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8720 LenP2D= 28334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00834 0.00982 0.01065 0.01750 0.01814 0.01892 0.01988 0.02013 0.02034 0.02039 0.02050 0.02058 0.02071 0.02081 0.02091 0.02105 0.02106 0.02109 0.02115 0.02120 0.02128 0.02142 0.02170 0.02226 0.02540 0.03298 0.06157 0.09948 0.10620 0.14938 0.15753 0.15903 0.15960 0.15995 0.16000 0.16006 0.16008 0.16028 0.16038 0.16074 0.16114 0.16373 0.16385 0.19631 0.21345 0.22019 0.22074 0.22321 0.22917 0.23330 0.23944 0.24501 0.24694 0.25151 0.26267 0.27565 0.28645 0.33729 0.33904 0.34069 0.34234 0.34384 0.34462 0.34646 0.34728 0.34927 0.34948 0.34994 0.35043 0.35137 0.35428 0.36597 0.38907 0.40622 0.40811 0.41334 0.41676 0.43183 0.44508 0.44875 0.45221 0.45687 0.45695 0.46882 0.47578 0.48093 0.48865 0.49914 0.51468 0.55264 0.88823 1.44389 RFO step: Lambda=-3.81571505D-08. 1 2 0.00109560 0.00000082 0.00000057 0.00000006 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 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 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 2.63934 2.77391 2.66341 1.88188 2.38614 2.76825 2.71650 2.69922 2.84087 2.63164 2.79869 2.68702 2.68621 2.08115 2.64306 2.07342 2.65956 2.06284 2.66922 2.07191 2.66513 2.06847 2.68346 2.68147 2.06714 2.06784 2.67050 2.07099 2.67401 2.07090 2.07069 2.09129 2.09124 2.07771 2.05619 1.87455 2.01210 2.22945 2.04163 2.04330 2.06128 2.17838 2.09873 2.12105 2.06251 2.40993 1.93171 1.94133 2.13319 2.07679 2.07319 2.11709 2.07413 2.09184 2.11265 2.08234 2.08767 2.10933 2.08537 2.08849 2.01444 2.17862 2.09010 2.08549 2.12385 2.07384 2.09873 2.07417 2.11026 2.09704 2.08945 2.09663 2.10154 2.08758 2.09407 2.07489 1.96253 2.24567 2.08325 2.10039 2.09952 1.94012 1.93988 1.83341 1.91532 1.91703 1.91660 3.14142 0.00625 1.06141 -1.07751 3.13386 -0.00738 3.12035 3.03277 -0.08302 -0.11310 3.05429 -3.12856 0.00515 0.01683 -3.13265 3.13087 -0.02831 -0.01507 3.10895 0.79954 -2.29567 -2.32093 0.86706 -3.08024 0.03546 0.03865 -3.12883 0.23258 -2.92456 -2.88609 0.23995 -3.08937 0.08735 0.00737 -3.09910 3.08432 -0.05387 -0.01182 3.13318 -0.00656 3.13622 -3.14029 0.00249 0.00333 3.13639 -3.12051 0.01255 0.00149 -3.12810 3.10786 -0.02173 0.00746 -3.13246 -3.13754 0.00572 -3.14148 -0.00104 -0.00595 3.13449 -3.14071 0.00960 0.00756 -3.12532 -0.00607 -3.14048 3.12347 -0.01094 0.00165 3.13606 3.14156 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-0.00032 0.00000 -0.00010 0.00024 0.00033 0.00002 0.00012 0.00002 -0.00008 -0.00014 -0.00023 0.00008 0.00020 -0.00051 -0.00039 -0.00003 -0.00011 0.00007 -0.00001 -0.00002 -0.00009 -0.00011 -0.00018 -0.00012 -0.00003 -0.00001 0.00008 0.00008 -0.00004 -0.00004 -0.00016 0.00003 0.00009 0.00011 0.00017 -0.00001 -0.00007 0.00006 0.00000 2.63933 2.77388 2.66341 1.88188 2.38618 2.76816 2.71649 2.69922 2.84096 2.63168 2.79847 2.68696 2.68618 2.08117 2.64305 2.07343 2.65956 2.06286 2.66920 2.07190 2.66515 2.06846 2.68348 2.68143 2.06711 2.06783 2.67049 2.07098 2.67400 2.07088 2.07068 2.09126 2.09122 2.07771 2.05618 1.87441 2.01217 2.22937 2.04164 2.04307 2.06137 2.17851 2.09866 2.12108 2.06255 2.40999 1.93168 1.94128 2.13320 2.07677 2.07319 2.11710 2.07403 2.09194 2.11262 2.08237 2.08767 2.10932 2.08542 2.08845 2.01442 2.17857 2.09018 2.08543 2.12386 2.07389 2.09868 2.07424 2.11023 2.09706 2.08949 2.09658 2.10150 2.08761 2.09407 2.07470 1.96261 2.24579 2.08326 2.10034 2.09956 1.94016 1.93982 1.83339 1.91538 1.91701 1.91661 3.14129 0.00600 1.06173 -1.07726 3.13415 -0.00742 3.12044 3.03293 -0.08240 -0.11332 3.05455 -3.12887 0.00499 0.01685 -3.13248 3.13118 -0.02742 -0.01513 3.10946 0.80020 -2.29522 -2.31971 0.86806 -3.07930 0.03592 0.03899 -3.12897 0.22995 -2.92704 -2.88812 0.23807 -3.08958 0.08703 0.00737 -3.09920 3.08455 -0.05355 -0.01179 3.13329 -0.00655 3.13614 -3.14042 0.00226 0.00340 3.13658 -3.12102 0.01216 0.00147 -3.12820 3.10793 -0.02174 0.00744 -3.13255 -3.13765 0.00555 3.14159 -0.00106 -0.00596 3.13457 -3.14062 0.00956 0.00753 -3.12548 -0.00604 -3.14039 3.12358 -0.01077 0.00164 3.13599 -3.14157 -0.00721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.004165 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.386512e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 19 12 19 17 33 17 7 8 9 6 7 17 10 11 20 13 21 14 22 15 23 16 24 13 14 25 26 18 27 18 28 29 30 31 32 1.3967 1.4679 1.4094 0.9958 1.2627 1.4649 1.4375 1.4284 1.5033 1.3926 1.481 1.4219 1.4215 1.1013 1.3986 1.0972 1.4074 1.0916 1.4125 1.0964 1.4103 1.0946 1.42 1.419 1.0939 1.0943 1.4132 1.0959 1.415 1.0959 1.0958 1.1067 1.1066 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 7 8 6 6 7 5 5 10 4 4 5 4 4 13 4 4 14 6 6 15 6 6 16 1 1 13 8 8 12 9 9 12 10 10 18 11 11 18 2 2 3 15 15 16 1 1 1 30 30 31 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 33 8 9 9 7 17 17 10 11 11 5 20 20 13 21 21 14 22 22 15 23 23 16 24 24 13 14 14 12 25 25 12 26 26 18 27 27 18 28 28 3 5 5 16 29 29 30 31 32 31 32 32 117.8108 107.4039 115.2847 127.7379 116.977 117.0727 118.1029 124.8122 120.2484 121.527 118.1731 138.0786 110.6789 111.2297 122.2226 118.9911 118.7848 121.3003 118.8386 119.8534 121.0457 119.3095 119.6144 120.8555 119.4827 119.6616 115.4191 124.8258 119.7541 119.49 121.6875 118.8224 120.2482 118.841 120.9089 120.1517 119.7165 120.1283 120.4091 119.6096 119.9812 118.8825 112.4446 128.6672 119.3615 120.3434 120.2938 111.1609 111.1471 105.0467 109.7399 109.8379 109.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 12 33 33 8 8 9 9 7 7 9 9 7 7 8 8 7 7 17 17 6 6 17 17 6 6 7 7 5 5 11 11 5 5 10 10 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 1 1 14 14 1 1 13 13 10 10 27 27 11 11 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 12 12 19 19 19 17 17 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 13 14 30 31 32 3 5 5 20 5 20 13 21 13 21 14 22 14 22 10 11 10 11 4 20 4 20 2 3 2 3 15 23 15 23 16 24 16 24 12 25 12 25 12 26 12 26 18 27 18 27 18 28 18 28 8 25 8 25 9 26 9 26 16 29 16 29 15 29 15 179.9903 0.358 60.8144 -61.7368 179.5571 -0.4227 178.7828 173.7651 -4.7569 -6.48 174.998 -179.2535 0.2949 0.964 -179.4876 179.3854 -1.6219 -0.8633 178.1295 45.81 -131.532 -132.9792 49.6787 -176.4846 2.032 2.2146 -179.2688 13.326 -167.565 -165.3609 13.7481 -177.0078 5.0046 0.4222 -177.5654 176.7184 -3.0868 -0.677 179.5178 -0.3759 179.6921 -179.9252 0.1428 0.1906 179.7017 -178.792 0.719 0.0856 -179.2267 178.0671 -1.2452 0.4273 -179.4768 -179.7679 0.328 180.0067 -0.0593 -0.3409 179.593 -179.9492 0.5501 0.4334 -179.0674 -0.3477 -179.9362 178.9617 -0.6268 0.0943 179.683 -180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,10,11,8,9,13,14,7,4,6,12,5,17,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s4;s6;s6;s1;s8s12;s9s12;s10;s11;s2s3s5;s15s16;s1;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.021969 0.000000 6.378720 2.234610 0.000000 4.154767 3.839205 3.429380 0.000000 6.549684 2.359368 2.443405 2.511991 0.000000 7.982321 3.025014 3.428315 3.866661 1.479298 0.000000 5.619254 3.341840 3.224372 1.466913 1.343948 2.473764 0.000000 3.602018 4.733133 4.714386 1.412533 3.635120 4.865899 2.477228 0.000000 3.705429 4.111867 3.006141 1.402776 3.150727 4.573262 2.507672 2.431770 0.000000 8.627267 4.351417 4.267924 4.514244 2.495676 1.403706 3.107695 5.533461 5.156442 0.000000 8.873834 2.968918 4.103532 4.870165 2.498613 1.404050 3.559696 5.712779 5.628635 2.431653 0.000000 1.374750 5.821233 5.175242 2.786108 5.186736 6.613492 4.252499 2.408333 2.404805 7.256270 7.535828 0.000000 2.319330 5.654924 5.459584 2.432854 4.850736 6.170117 3.758441 1.386807 2.811188 6.839024 7.009717 1.412946 0.000000 2.468874 5.154728 4.072192 2.434979 4.506682 5.950538 3.787727 2.814424 1.397077 6.543440 6.952744 1.399983 2.456836 0.000000 10.001063 5.320542 5.450742 5.872065 3.776795 2.423163 4.435625 6.811957 6.553229 1.397527 2.799817 8.630803 8.148872 7.940590 0.000000 10.212116 4.269315 5.324159 6.147412 3.778111 2.423220 4.760636 6.955806 6.928638 2.800887 1.396219 8.864713 8.290104 8.278852 2.422519 0.000000 6.482194 1.377736 1.209479 3.021210 1.485929 2.501701 2.483541 4.204807 3.125295 3.598594 3.074742 5.200029 5.164455 4.334812 4.772421 4.392614 0.000000 10.722005 5.289947 5.899311 6.572245 4.277710 2.798478 5.116918 7.435646 7.325646 2.424087 2.423174 9.352319 8.796962 8.713649 1.398457 1.399247 5.096174 0.000000 1.448858 7.648315 6.700475 5.079732 7.322492 8.781511 6.528140 4.823322 4.268247 9.393912 9.709955 2.419806 3.663513 2.873789 10.788952 11.062946 7.047574 11.553751 0.000000 6.114260 4.249292 4.250787 2.165641 2.109678 2.684194 1.099696 2.748858 3.333308 2.961478 3.772543 4.791912 4.086950 4.511675 4.158335 4.766029 3.474756 4.925596 7.126900 0.000000 4.465589 4.998967 5.349191 2.170594 3.829743 4.828369 2.678632 1.091008 3.419150 5.483101 5.542923 3.401272 2.146897 3.905411 6.641046 6.687863 4.631685 7.171856 5.777846 2.610693 0.000000 4.613058 3.909769 2.282028 2.168905 2.981309 4.299374 2.739216 3.427292 1.096105 4.794022 5.396750 3.398262 3.907289 2.155944 6.168929 6.646110 2.727670 6.975947 4.938470 3.633410 4.327136 0.000000 8.190941 4.839878 4.297603 4.226877 2.708474 2.165294 2.976013 5.291103 4.743215 1.088771 3.418796 6.843703 6.520987 6.087257 2.160107 3.889624 3.833448 3.410907 8.900554 2.760613 5.353842 4.354451 0.000000 8.634843 2.326352 3.997245 4.868100 2.705591 2.163473 3.760514 5.608241 5.606717 3.419102 1.092914 7.349666 6.823873 6.835691 3.892688 2.167123 2.905777 3.417186 9.473017 4.154061 5.451202 5.457259 4.317769 0.000000 2.496746 6.494794 6.490930 3.430393 5.763376 7.015815 4.643781 2.167937 3.898530 7.689813 7.774983 2.165735 1.087721 3.431213 8.950857 9.021564 6.129161 9.552431 3.944985 4.829890 2.500717 4.994612 7.401763 7.546496 0.000000 2.779385 5.688146 4.309609 3.413505 5.216214 6.638458 4.657526 3.899497 2.151977 7.185762 7.650442 2.176081 3.446421 1.085111 8.576950 8.967719 4.835968 9.379411 2.599569 5.428192 4.990462 2.469551 6.683236 7.534304 4.333118 0.000000 10.610062 6.334054 6.240243 6.551883 4.650405 3.409846 5.162718 7.485399 7.181716 2.156685 3.888757 9.254523 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3.846524 2.462922 4.817325 7.062866 7.166857 2.816497 1.410324 9.115882 8.448684 8.540754 2.441371 0.000000 7.185689 1.409414 1.262688 3.336772 1.481002 2.559471 2.547069 4.718164 3.439481 3.730104 3.129680 5.837949 5.796548 4.809561 4.934411 4.494973 0.000000 10.740041 4.890749 6.494321 6.566485 4.357845 2.855623 5.114270 7.157691 7.633389 2.448959 2.451853 9.377858 8.554807 8.963235 1.413168 1.415026 5.251348 0.000000 1.467888 9.003396 6.892260 5.166225 7.647006 9.041285 6.624568 4.886735 4.301802 9.493816 10.093211 2.453249 3.728644 2.894969 10.853861 11.378558 7.680395 11.731781 0.000000 6.086952 4.450680 4.141926 2.120891 2.064680 2.495519 1.101298 2.484305 3.478297 2.606827 3.685672 4.752500 3.882652 4.585998 3.818307 4.618338 3.461465 4.679933 7.167379 0.000000 4.534042 6.314432 5.410782 2.190705 3.979955 4.654043 2.620503 1.097207 3.440158 4.549200 5.841377 3.424288 2.153593 3.909979 5.648407 6.728977 5.126764 6.653206 5.845996 2.167775 0.000000 4.656373 4.094243 1.959948 2.176235 3.182228 4.684964 2.858805 3.435221 1.091610 5.562257 5.538508 3.438698 3.924157 2.168369 6.944308 6.922095 2.782412 7.538239 4.955441 3.903518 4.346697 0.000000 7.865488 4.299225 5.012065 3.995362 2.739181 2.179512 2.819562 4.398337 5.161224 1.096405 3.434198 6.563911 5.713207 6.324920 2.174351 3.912489 3.966318 3.439103 8.908737 2.357932 3.954167 5.356798 0.000000 9.327622 2.639467 3.900280 5.200681 2.766508 2.179510 3.928177 6.285313 5.767980 3.434034 1.094588 7.950366 7.569088 7.146662 3.916393 2.171413 2.911152 3.440213 10.008186 4.189402 6.274903 5.314625 4.342476 0.000000 2.564861 8.135745 6.679407 3.480720 6.007768 6.970588 4.633487 2.181769 3.926414 6.970831 8.151726 2.170432 1.093882 3.439207 8.120306 9.150444 6.813135 9.143644 4.030002 4.547760 2.501767 5.017789 6.284947 8.431395 0.000000 2.786450 6.537358 4.352999 3.451944 5.487881 6.968291 4.751004 3.906906 2.159599 7.648292 7.915045 2.192272 3.453884 1.094254 9.048022 9.271411 5.253820 9.784695 2.590624 5.568989 5.004100 2.478667 7.228138 7.721171 4.350112 0.000000 10.207271 5.740520 7.051682 6.341048 4.710712 3.455403 5.049885 6.616450 7.560145 2.175051 3.917640 8.926311 7.942157 8.751927 1.095919 3.437571 5.849447 2.180092 11.322498 4.388410 5.945088 7.697208 2.497632 5.012185 8.368293 9.670864 0.000000 11.370819 4.621817 6.303861 7.159658 4.722169 3.450922 5.740435 7.995273 7.983420 3.912349 2.171914 9.988467 9.365644 9.360229 3.436300 1.095872 5.185813 2.180147 12.204323 5.589046 7.686728 7.663534 5.008332 2.493472 10.080585 10.041319 4.346584 0.000000 11.760095 5.875791 7.566438 7.622198 5.453518 3.951383 6.179549 8.143719 8.717035 3.443563 3.444892 10.409978 9.535204 10.036713 2.182265 2.183410 6.321994 1.095762 12.783969 5.679598 7.569075 8.633545 4.345392 4.344381 10.069843 10.871186 2.516831 2.515402 0.000000 2.133591 8.688698 6.609977 5.209194 7.538060 8.961332 6.624733 5.113087 4.219806 9.407653 10.047421 2.773657 4.095259 2.877360 10.794134 11.353273 7.439562 11.699528 1.106662 7.259360 6.113282 4.746125 8.789244 9.968863 4.526180 2.386741 11.257136 12.197811 12.764534 0.000000 2.133403 8.841987 6.632896 5.221856 7.582550 9.007590 6.641495 5.119450 4.229983 9.608401 9.941751 2.779918 4.099108 2.885236 10.970655 11.260104 7.513306 11.736514 1.106638 7.253439 6.118740 4.748409 9.136395 9.744676 4.526034 2.385214 11.529605 12.014911 12.798945 1.810142 0.000000 2.049757 10.090885 7.990903 6.143876 8.682285 10.049301 7.608521 5.705262 5.367063 10.440875 11.120888 3.325732 4.430457 3.965694 11.781059 12.384416 8.764747 12.694172 1.099476 8.077848 6.583696 6.051243 9.814903 11.059006 4.490546 3.684796 12.201277 13.220961 13.732364 1.805375 1.805083 0.000000 8.828571 0.995847 2.322390 5.236212 3.246955 3.734053 4.466154 6.630551 5.111147 4.847738 3.779097 7.542748 7.649579 6.373629 5.769149 4.904484 1.953915 5.800737 9.128937 5.302747 7.046891 4.238757 5.238282 3.347987 8.686207 6.588720 6.696027 5.339871 6.747035 8.745841 8.912826 10.224236 0.000000 0.9135462 0.1573384 0.1378044 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8624 LenP2D= 27906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.69D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.336923315086 -842.373342954819 -0.036419639733 -842.537922070137 -0.164579115318 -841.931517481583 0.606404588553 -842.598809207675 -0.667291726091 -842.649354686430 -0.050545478756 -842.651811991768 -0.002457305338 -842.651955072739 -0.000143080970 -842.651971537208 -0.000016464470 -842.652036885819 -0.000065348610 -842.652036481419 0.000000404400 -842.652037196859 -0.000000715439 -842.652037205945 -0.000000009086 -842.652037249124 -0.000000043179 -842.652037250995 -0.000000001870 -842.652037251039 -0.000000000045 -842.652037251035 0.000000000004 -842.652037251 17 8.395071351205e+02 -4.552102159308e+03 1.576835602029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73916407e-01 1.77802737e-01 6.92724836e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011374114 -0.000673803 -0.005001466 -0.008386150 0.017701931 -0.023795175 0.026177027 0.000425590 0.063906213 -0.008356326 -0.001591145 -0.001036943 -0.012765924 0.003951807 0.007027037 0.007897915 0.001886719 0.000003258 0.013339958 -0.016080063 -0.004638216 -0.003120693 -0.004854091 -0.005638052 -0.004484543 0.003752450 0.011796458 0.002089902 -0.006473336 0.001928523 -0.000522923 0.010690791 -0.003648603 0.000883021 -0.002714824 -0.012072244 -0.001016507 0.000249232 0.000340287 0.003516676 0.001464229 0.003353976 -0.004078502 -0.009210787 0.003492284 -0.005662355 0.006392215 -0.004594414 -0.013980941 -0.000066793 -0.041755615 -0.010960176 -0.002082419 -0.000706940 0.007773223 -0.002339260 -0.010929886 -0.004607788 0.002795295 -0.002302356 -0.002344239 -0.000988214 -0.002591930 0.001028192 -0.001644305 -0.001876783 0.003490843 -0.002092755 0.002327586 0.000353985 -0.000310937 -0.000245974 0.003329596 -0.000309290 -0.002202445 0.003186510 0.001128993 0.004889166 -0.001991104 -0.003838699 0.001991928 -0.002708494 0.002884437 -0.002484868 -0.005041451 -0.000915439 -0.000139175 0.000891064 -0.002993447 0.008633110 0.000053404 0.006853607 0.005924727 0.004275282 0.002116670 0.006782428 0.000367402 -0.003114361 0.003264101 0.063906213 0.010154639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.671061016417 -842.671134447706 -0.000073431290 -842.671134017298 0.000000430409 -842.671172226126 -0.000038208828 -842.671170816903 0.000001409222 -842.671172790474 -0.000001973571 -842.671172766803 0.000000023671 -842.671172800508 -0.000000033705 -842.671172801088 -0.000000000580 -842.671172801462 -0.000000000374 -842.671172801457 0.000000000005 -842.671172801 11 8.384966491671e+02 -4.497692071634e+03 1.550257255972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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0.91019 0.78677 0.13635 0.13252 0.24292 1.17440 0.81399 0.75465 0.54971 0.89879 0.93485 0.77212 0.05851 0.19686 0.19991 1.17450 0.81398 0.77940 0.32670 0.76695 0.91380 0.83827 -0.04924 -0.00642 0.12092 1.17433 0.81408 0.74661 0.56647 0.91907 0.89172 0.82299 0.05816 0.17042 0.21254 1.17431 0.81407 0.74519 0.53983 0.93212 0.87926 0.82828 0.08110 0.13672 0.24181 1.17441 0.81415 0.75466 0.52223 0.89854 0.93091 0.77544 0.00771 0.13910 0.21192 1.17441 0.81414 0.75527 0.52213 0.90747 0.91878 0.77909 0.08945 0.03520 0.23584 1.17464 0.81375 0.79941 0.29658 0.79202 0.85106 0.79208 0.07224 0.16446 0.16197 1.17442 0.81417 0.75525 0.53459 0.91828 0.90785 0.77517 0.14762 -0.00365 0.21986 1.17435 0.81431 0.74893 0.68962 0.84818 0.86894 0.91791 0.16050 0.14922 0.16543 0.51624 0.26207 0.51617 0.25559 0.50312 0.17280 0.51642 0.23629 0.51644 0.24777 0.51137 0.23484 0.51521 0.24225 0.51627 0.25893 0.51627 0.25906 0.51605 0.25576 0.51135 0.26182 0.51136 0.26184 0.51270 0.23951 0.47433 0.15111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.255498 -0.419781 -0.287444 0.460383 0.118267 0.350527 -0.341623 -0.392722 -0.379841 -0.417611 -0.353805 0.321150 -0.376390 -0.372690 -0.229065 -0.231778 0.081790 -0.243554 -0.537391 0.221693 0.228241 0.324077 0.247293 0.235785 0.253791 0.242545 0.224801 0.224675 0.228191 0.226838 0.226802 0.247790 0.374556 0.00000 6.61412636e-01 -4.00623020e-02 9.58511863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6811 -0.1018 0.2436 1.7018 -85.3021 -103.4726 -111.6187 3.4287 6.9212 3.7034 14.8291 -3.3415 -11.4876 3.4287 6.9212 3.7034 117.7161 15.6070 -13.1956 -37.4971 39.9003 3.4749 2.3015 17.1450 -5.9722 -0.7006 -6790.9761 -1061.6751 -496.9547 482.0489 284.5981 212.0193 -167.5363 -137.5788 -184.3430 -1512.0294 -1510.2797 -229.4671 -73.1864 -85.5028 37.4506 0 -842.6711728 9.3E-9 2.09E-5 11.0250381,-2.4843148,-8.5407233,2.5491765,5.1457189,2.7533541 C01 [X(C16H14O3)] 0.6614126 -0.0400623 0.0958512 @ -0.000005179 0.000011596 0.000010257 0.000019487 0.000004161 -0.000016623 0.000022337 0.000029947 0.000011683 -0.000038855 -0.000053141 0.000035226 -0.000007735 0.000086282 0.000015030 -0.000003212 -0.000084256 0.000006519 0.000033748 0.000042776 -0.000040498 0.000013081 0.000008578 0.000012795 0.000018301 0.000017321 -0.000031957 0.000011539 0.000038698 0.000005272 0.000010596 0.000007212 0.000015064 -0.000003594 0.000013407 0.000007158 0.000007648 -0.000020077 -0.000018819 0.000005211 0.000005443 0.000003800 0.000000777 0.000006441 0.000005247 -0.000005993 0.000012813 -0.000007931 -0.000039794 -0.000082020 -0.000005335 0.000002740 -0.000006615 -0.000004127 -0.000013836 0.000006112 0.000006515 -0.000003834 -0.000011763 0.000002332 -0.000003177 -0.000000403 -0.000003218 -0.000019328 -0.000006070 0.000014299 -0.000002792 -0.000004127 -0.000002690 -0.000003465 -0.000000244 -0.000010503 -0.000006225 0.000002907 0.000006258 0.000005633 -0.000006154 -0.000004392 -0.000003143 0.000000601 -0.000005052 0.000000577 -0.000004033 0.000003863 0.000001836 -0.000004997 0.000005558 0.000004503 -0.000003406 -0.000007052 -0.000001090 -0.000006165 -0.000003445 0.000001671 -0.000001459 0.000000926 0.000001568 0.000000634 -0.000006161 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,10,11,8,9,13,14,7,4,6,12,5,17,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s4;s6;s6;s1;s8s12;s9s12;s10;s11;s2s3s5;s15s16;s1;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000236698 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,10,11,8,9,13,14,7,4,6,12,5,17,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s4;s6;s6;s1;s8s12;s9s12;s10;s11;s2s3s5;s15s16;s1;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3738.inp" -scrdir="/scratch/" chk=000236698-Freq.chk nprocshared=4 mem=3GB #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 000236698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000036 0.036477 0.013651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.432472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.2669429880 218 512 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,10,11,8,9,13,14,7,4,6,12,5,17,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s4;s6;s6;s1;s8s12;s9s12;s10;s11;s2s3s5;s15s16;s1;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.547347 0.000000 6.604915 2.302180 0.000000 4.258079 4.679300 3.328517 0.000000 6.887127 2.402847 2.474781 2.668531 0.000000 8.178017 2.744355 3.762025 3.923448 1.503323 0.000000 5.712298 3.715585 3.079491 1.464896 1.392602 2.470817 0.000000 3.671309 6.014831 4.764890 1.437508 3.829242 4.821394 2.451773 0.000000 3.760224 4.812828 2.899702 1.428366 3.383165 4.836883 2.597588 2.443264 0.000000 8.493801 3.861465 4.904298 4.393624 2.536816 1.421912 3.010813 4.966610 5.512753 0.000000 9.292221 2.892102 4.294119 5.056475 2.552529 1.421480 3.646225 6.005447 5.842206 2.439471 0.000000 1.396679 7.207156 5.343822 2.864260 5.491586 6.786161 4.322811 2.434770 2.450755 7.144571 7.900192 0.000000 2.381138 7.140774 5.602610 2.483293 5.100731 6.189357 3.765498 1.398646 2.832731 6.342663 7.359560 1.420026 0.000000 2.495555 6.160293 4.125405 2.471779 4.774882 6.204663 3.861877 2.812793 1.407379 6.784350 7.230122 1.418972 2.455593 0.000000 9.805435 4.801204 6.160298 5.748807 3.839831 2.467497 4.360574 6.208001 6.904488 1.412488 2.821835 8.473200 7.583426 8.170359 0.000000 10.501179 4.061149 5.683758 6.266274 3.846524 2.462922 4.817325 7.062866 7.166857 2.816497 1.410324 9.115883 8.448684 8.540754 2.441370 0.000000 7.185689 1.409415 1.262688 3.336772 1.481002 2.559471 2.547069 4.718163 3.439480 3.730105 3.129680 5.837949 5.796547 4.809561 4.934411 4.494973 0.000000 10.740042 4.890750 6.494322 6.566485 4.357845 2.855624 5.114271 7.157691 7.633389 2.448959 2.451854 9.377859 8.554807 8.963235 1.413168 1.415026 5.251349 0.000000 1.467888 9.003396 6.892260 5.166225 7.647006 9.041285 6.624568 4.886736 4.301803 9.493817 10.093211 2.453250 3.728644 2.894969 10.853861 11.378559 7.680395 11.731781 0.000000 6.086952 4.450681 4.141926 2.120891 2.064681 2.495519 1.101298 2.484304 3.478297 2.606828 3.685672 4.752500 3.882652 4.585998 3.818307 4.618338 3.461465 4.679934 7.167379 0.000000 4.534043 6.314432 5.410782 2.190705 3.979954 4.654043 2.620503 1.097207 3.440159 4.549200 5.841377 3.424288 2.153594 3.909979 5.648406 6.728977 5.126764 6.653206 5.845997 2.167775 0.000000 4.656374 4.094243 1.959947 2.176235 3.182227 4.684963 2.858804 3.435220 1.091609 5.562257 5.538508 3.438698 3.924156 2.168369 6.944307 6.922095 2.782411 7.538239 4.955442 3.903518 4.346697 0.000000 7.865489 4.299225 5.012065 3.995363 2.739181 2.179512 2.819562 4.398337 5.161224 1.096405 3.434198 6.563912 5.713208 6.324921 2.174351 3.912489 3.966318 3.439102 8.908738 2.357933 3.954167 5.356798 0.000000 9.327622 2.639468 3.900280 5.200680 2.766508 2.179510 3.928177 6.285312 5.767980 3.434035 1.094588 7.950366 7.569088 7.146662 3.916393 2.171414 2.911152 3.440214 10.008186 4.189402 6.274903 5.314625 4.342476 0.000000 2.564861 8.135745 6.679406 3.480720 6.007768 6.970587 4.633486 2.181769 3.926414 6.970831 8.151726 2.170431 1.093882 3.439206 8.120306 9.150444 6.813134 9.143644 4.030003 4.547759 2.501768 5.017788 6.284947 8.431394 0.000000 2.786450 6.537359 4.352999 3.451944 5.487881 6.968291 4.751005 3.906906 2.159599 7.648293 7.915045 2.192272 3.453883 1.094254 9.048022 9.271411 5.253820 9.784696 2.590623 5.568989 5.004100 2.478668 7.228138 7.721171 4.350111 0.000000 10.207271 5.740520 7.051682 6.341048 4.710712 3.455403 5.049885 6.616449 7.560145 2.175051 3.917640 8.926311 7.942157 8.751927 1.095919 3.437570 5.849447 2.180091 11.322499 4.388410 5.945088 7.697207 2.497631 5.012185 8.368293 9.670865 0.000000 11.370819 4.621816 6.303861 7.159657 4.722169 3.450922 5.740435 7.995273 7.983420 3.912349 2.171913 9.988467 9.365643 9.360228 3.436299 1.095872 5.185813 2.180147 12.204323 5.589046 7.686727 7.663533 5.008332 2.493472 10.080585 10.041319 4.346584 0.000000 11.760096 5.875791 7.566438 7.622198 5.453518 3.951384 6.179549 8.143719 8.717035 3.443562 3.444892 10.409979 9.535205 10.036713 2.182265 2.183410 6.321994 1.095762 12.783970 5.679598 7.569075 8.633545 4.345391 4.344381 10.069843 10.871186 2.516831 2.515402 0.000000 2.133591 8.688699 6.609977 5.209195 7.538060 8.961332 6.624733 5.113088 4.219807 9.407654 10.047421 2.773657 4.095259 2.877360 10.794134 11.353273 7.439562 11.699529 1.106661 7.259360 6.113283 4.746126 8.789245 9.968863 4.526180 2.386741 11.257136 12.197811 12.764535 0.000000 2.133402 8.841987 6.632896 5.221856 7.582551 9.007590 6.641495 5.119450 4.229983 9.608401 9.941751 2.779918 4.099107 2.885235 10.970655 11.260104 7.513305 11.736514 1.106637 7.253438 6.118740 4.748409 9.136395 9.744676 4.526033 2.385214 11.529605 12.014911 12.798945 1.810141 0.000000 2.049756 10.090885 7.990903 6.143876 8.682285 10.049300 7.608520 5.705262 5.367063 10.440875 11.120888 3.325732 4.430456 3.965694 11.781059 12.384416 8.764747 12.694172 1.099475 8.077848 6.583696 6.051243 9.814903 11.059006 4.490546 3.684795 12.201277 13.220961 13.732364 1.805374 1.805082 0.000000 8.828571 0.995846 2.322391 5.236212 3.246954 3.734053 4.466154 6.630551 5.111146 4.847738 3.779097 7.542748 7.649579 6.373629 5.769149 4.904483 1.953915 5.800737 9.128937 5.302747 7.046891 4.238756 5.238281 3.347986 8.686207 6.588720 6.696026 5.339870 6.747035 8.745842 8.912826 10.224236 0.000000 C16H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,10,11,8,9,13,14,7,4,6,12,5,17,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s4;s6;s6;s1;s8s12;s9s12;s10;s11;s2s3s5;s15s16;s1;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9135461 0.1573384 0.1378043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8624 LenP2D= 27906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.69D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.372542575642 -842.471069846568 -0.098527270926 -842.531362677725 -0.060292831158 -841.947113077451 0.584249600275 -842.618799406836 -0.671686329385 -842.658096684622 -0.039297277786 -842.670693022023 -0.012596337401 -842.671169134397 -0.000476112373 -842.671205679502 -0.000036545106 -842.671215451413 -0.000009771911 -842.671123203815 0.000092247598 -842.671122975098 0.000000228717 -842.671123466035 -0.000000490937 -842.671123608723 -0.000000142687 -842.671123655790 -0.000000047067 -842.671123657751 -0.000000001961 -842.671123657955 -0.000000000203 -842.671123657950 0.000000000005 -842.671123658013 -0.000000000064 -842.671123658 19 8.384970095635e+02 -4.497692706406e+03 1.550257630196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185777. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.31D+03 3.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.89D+02 4.05D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.26D+00 1.03D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.60D-04 2.40D-03. 76 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.02D-07 2.68D-05. 18 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.20D-11 2.35D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.91D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.283 5.539 179.805 4.598 10.625 95.998 715.204 50.720 385.280 10.040 34.433 164.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.400S 2017-12-15T22:08:34.000+01:00 -18.80523 -18.80143 -18.75916 -10.03313 -9.97644 -9.95894 -9.92936 -9.92768 -9.92246 -9.91762 -9.91678 -9.91223 -9.91061 -9.90560 -9.90424 -9.90382 -9.90363 -9.90302 -9.90179 -1.00876 -0.98067 -0.92441 -0.78820 -0.77866 -0.73868 -0.70120 -0.68685 -0.67186 -0.66124 -0.64186 -0.60595 -0.56358 -0.55293 -0.54044 -0.53191 -0.50039 -0.48582 -0.47310 -0.44608 -0.43835 -0.42204 -0.42186 -0.41269 -0.40270 -0.39863 -0.38804 -0.38542 -0.37938 -0.37071 -0.36792 -0.35522 -0.34862 -0.34129 -0.33626 -0.32039 -0.31400 -0.30366 -0.30163 -0.29760 -0.28609 -0.26824 -0.25627 -0.23501 -0.22937 -0.22295 -0.21763 -0.18932 -0.09973 -0.04307 -0.04146 -0.03354 -0.01927 0.03536 0.04105 0.04989 0.08417 0.08734 0.09718 0.10297 0.10685 0.11565 0.13468 0.13816 0.14127 0.14353 0.15475 0.15777 0.16087 0.16163 0.16507 0.18341 0.18919 0.19165 0.19651 0.21229 0.21769 0.22377 0.22955 0.23306 0.24473 0.24634 0.25833 0.26513 0.27563 0.28196 0.28479 0.28806 0.29821 0.30139 0.31108 0.32149 0.33129 0.33969 0.34439 0.34714 0.35312 0.35838 0.36633 0.37112 0.37296 0.37710 0.38515 0.38802 0.39354 0.39891 0.40516 0.41167 0.41489 0.41734 0.42167 0.42723 0.43457 0.44480 0.44595 0.45854 0.46731 0.47245 0.47784 0.50348 0.50892 0.51814 0.53412 0.54331 0.55616 0.57932 0.59176 0.60339 0.61646 0.61986 0.62847 0.63671 0.65141 0.66479 0.66845 0.69282 0.72220 0.73002 0.74599 0.75338 0.77044 0.77760 0.78813 0.81319 0.81866 0.84619 0.88319 0.89271 0.91665 0.92112 0.93606 0.95018 0.96762 0.98195 0.98440 1.00167 1.03012 1.03901 1.04123 1.04788 1.06794 1.07729 1.09817 1.09982 1.12744 1.14144 1.17189 1.19987 1.20285 1.24438 1.26110 1.30697 1.33135 1.37797 1.42959 1.47159 1.50241 1.62216 1.75297 1.81563 22.25699 22.40315 22.47474 22.50390 22.54398 22.55821 22.56938 22.57064 22.59839 22.64653 22.67691 22.68499 22.72220 22.76532 22.77730 22.78675 41.46638 41.54271 41.57103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.255505 -0.419772 -0.287546 0.460294 0.118254 0.350635 -0.341668 -0.392715 -0.379686 -0.417636 -0.353869 0.321055 -0.376403 -0.372699 -0.229090 -0.231753 0.082002 -0.243551 -0.537320 0.221646 0.228261 0.324079 0.247312 0.235777 0.253797 0.242558 0.224801 0.224651 0.228176 0.226820 0.226792 0.247771 0.374530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.255505 -0.045242 -0.287546 0.460294 0.118254 0.350635 -0.120022 -0.164454 -0.055607 -0.170324 -0.118091 0.321055 -0.122605 -0.130141 -0.004289 -0.007102 0.082002 -0.015375 0.164063 0.00000 -6.64256732e-01 4.97955445e-02 -6.94878137e-02 3.79283180e+02 5.53900093e+00 1.79804696e+02 4.59779251e+00 1.06245609e+01 9.59977674e+01 -7.8818 -5.4614 -0.0001 0.0006 0.0007 7.0310 22.7552 30.7401 56.3944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6996 30.7229 56.3707 68.9074 77.5893 100.8313 129.6631 151.3016 188.6782 217.0812 243.8229 252.5327 267.8941 303.6401 358.7594 396.6350 408.0768 414.3288 437.1403 447.0804 500.0446 527.5441 534.0073 567.4002 609.1808 621.4694 634.9474 650.9046 701.9074 724.4427 730.8091 744.8163 761.8443 775.4859 822.7478 832.2058 843.0451 848.1263 913.3635 937.0568 965.5685 970.7021 972.8178 982.7836 988.2135 992.0547 1003.3002 1008.7803 1030.2996 1048.0652 1084.2109 1111.7862 1119.9761 1157.4748 1172.1506 1187.9461 1193.6158 1211.6506 1246.5900 1257.2384 1280.5448 1312.7412 1323.9898 1361.1949 1376.2268 1418.5997 1433.2039 1435.8967 1440.0815 1467.9458 1470.9941 1481.1271 1497.9825 1554.5304 1570.2284 1582.5918 1607.8636 1613.7280 1627.5081 2967.7596 3059.3379 3077.9901 3120.5722 3122.1586 3128.2162 3130.6209 3141.1215 3153.4587 3155.0322 3166.1600 3168.5179 3176.3399 3512.0871 5.5293 4.1496 4.5082 5.4294 5.7985 3.8028 4.7813 4.4334 6.4945 1.3725 5.0501 3.4338 3.2171 5.0321 9.1939 3.8545 2.9430 3.5589 3.3888 4.1401 3.4358 4.3622 2.8135 4.0876 1.8874 2.4889 6.7609 6.2369 1.7265 5.5194 3.8075 3.6290 6.2311 2.6658 1.3015 4.7163 1.5148 1.2723 1.4219 1.4435 4.6116 1.4288 1.5199 8.8703 3.4669 1.5676 2.7031 1.3266 2.2517 2.4267 1.6074 1.2597 1.4361 1.3517 1.0516 1.4190 1.1345 1.9780 2.4024 3.7251 1.9930 1.3747 1.4796 3.2921 7.2757 1.8142 2.8910 1.4763 1.7978 1.0500 1.0902 2.2831 2.3184 8.0771 5.5080 6.0114 6.1650 6.2946 6.3641 1.0325 1.1043 1.0858 1.0850 1.0895 1.0875 1.1001 1.0929 1.0960 1.0890 1.1009 1.0950 1.0960 1.0638 0.0017 0.0023 0.0084 0.0152 0.0206 0.0228 0.0474 0.0598 0.1362 0.0381 0.1769 0.1290 0.1360 0.2734 0.6972 0.3573 0.2888 0.3600 0.3815 0.4876 0.5062 0.7153 0.4727 0.7754 0.4127 0.5664 1.6060 1.5569 0.5012 1.7067 1.1981 1.1861 2.1308 0.9445 0.5191 1.9245 0.6343 0.5392 0.6989 0.7468 2.5332 0.7932 0.8475 5.0479 1.9947 0.9090 1.6032 0.7954 1.4083 1.5705 1.1133 0.9174 1.0613 1.0670 0.8512 1.1799 0.9523 1.7109 2.1996 3.4692 1.9255 1.3958 1.5281 3.5939 8.1190 2.1511 3.4987 1.7933 2.1967 1.3330 1.3899 2.9509 3.0651 11.5002 8.0015 8.8708 9.3904 9.6577 9.9319 5.3579 6.0895 6.0608 6.2252 6.2572 6.2702 6.3525 6.3531 6.4214 6.3871 6.5024 6.4769 6.5148 7.7312 0.4250 1.4694 0.8955 0.4736 0.8423 1.5363 2.9350 4.7585 0.3598 0.1250 0.3254 1.9716 2.0300 3.3787 1.2745 0.8945 0.6452 3.9728 14.9740 4.0170 11.6267 33.9028 13.5418 76.3542 64.2662 53.8495 4.6902 15.3440 55.1116 4.9997 1.7149 0.5405 19.6457 30.7933 8.2819 12.4054 65.1808 0.8289 8.5866 9.8808 16.0327 2.0585 1.4487 59.6410 0.4278 0.6180 8.2613 4.8057 93.8143 506.1109 8.8814 0.1907 36.1670 6.6076 0.0166 183.2775 10.2831 37.8968 150.5337 46.8369 24.4101 13.9058 2.9466 13.8688 1.9604 234.2249 5.1663 13.9987 14.7760 14.6260 82.1509 7.2732 90.8684 75.6928 235.6930 28.7504 22.8971 13.6657 235.8054 81.8597 42.4173 16.0574 6.0405 10.9013 0.9984 26.2833 25.5986 37.4307 12.2778 23.9703 4.5308 38.5786 52.9740 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.11 0.11 0.08 0.27 -0.03 0.02 -0.25 0.00 0.02 -0.04 0.00 0.04 -0.04 0.00 0.02 -0.02 0.00 0.03 -0.06 0.02 0.02 0.11 -0.01 0.00 -0.16 0.01 0.09 -0.12 -0.04 -0.09 0.09 0.00 -0.02 0.05 0.02 0.00 0.16 -0.01 -0.01 -0.11 -0.01 0.05 -0.11 -0.06 -0.13 0.10 0.02 0.04 -0.03 -0.04 -0.06 0.00 -0.01 -0.05 0.00 0.01 0.04 -0.05 0.03 0.03 0.19 -0.02 0.01 -0.29 0.03 0.17 -0.20 -0.05 -0.15 0.17 0.03 0.00 0.28 -0.02 -0.02 -0.21 0.01 0.11 -0.19 -0.08 -0.22 0.19 -0.05 -0.08 0.00 -0.04 -0.16 -0.07 0.01 0.05 -0.07 -0.01 -0.07 0.08 0.10 0.07 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