Gaussian 09 GINC-KIMIK2027 CBGUSER 000269547 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,15,16,10,11,7,13,14,8,5,4,12,6,9,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s1s3s5;s7;s8s10;s1;s12;s12;s13;s14;s15s16;s2;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8718.inp" -scrdir="/scratch/" chk=000269547.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 000269547 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 16 16 16 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 9 12 6 18 9 5 6 7 9 19 20 8 10 21 11 22 11 23 24 13 14 15 25 16 26 17 27 17 28 29 30 31 32 1.3901 1.401 1.3946 1.4533 1.2025 1.4986 1.4091 1.4012 1.506 1.1142 1.1208 1.3999 1.3979 1.0906 1.3963 1.088 1.3999 1.0889 1.0897 1.3953 1.405 1.3995 1.0919 1.394 1.0871 1.3975 1.0902 1.4018 1.0898 1.0878 1.099 1.0924 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 5 5 6 4 4 4 9 9 19 2 2 4 4 4 10 6 6 11 1 1 3 7 7 11 8 8 10 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 30 30 31 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 6 7 7 9 19 20 19 20 20 4 8 8 10 21 21 11 22 22 3 5 5 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 124.5418 113.5772 120.32 121.375 118.3004 110.4998 110.9495 109.8929 111.0382 108.5092 105.8163 118.7991 119.1649 121.8525 120.3391 119.7221 119.9383 118.7704 119.7469 121.4783 123.5452 106.5103 129.9348 120.4749 119.691 119.8341 120.2619 119.7942 119.9439 125.1735 112.0332 122.7831 117.8459 121.3412 120.8123 118.0571 120.0742 121.8686 120.7101 119.2944 119.9955 120.4325 119.6734 119.8941 120.1713 120.0165 119.8121 110.0243 110.0567 102.1706 111.5078 111.3468 111.3576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 18 18 6 6 6 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 19 19 20 20 2 2 4 4 4 4 21 21 6 6 22 22 7 7 23 23 1 1 14 14 1 1 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 12 12 6 6 18 18 18 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 13 14 4 8 30 31 32 9 19 20 9 19 20 2 8 2 8 10 21 10 21 1 3 1 3 1 3 11 22 11 22 11 23 11 23 10 24 10 24 8 24 8 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 0.7383 179.7118 9.2421 -171.9026 -97.2861 87.5435 60.2301 -63.0319 178.5857 97.8887 -138.5017 -21.8283 -82.9005 40.7092 157.3825 4.3573 179.3919 -174.8774 0.1572 -179.3377 0.9112 -0.1115 -179.8626 114.5294 -66.5863 -9.0289 169.8554 -124.9233 53.961 174.7683 -4.4814 -0.2487 -179.4983 0.1632 -179.8583 179.9137 -0.1078 0.2942 -179.7244 179.5303 -0.4882 -0.2561 179.7624 179.7654 -0.216 178.7144 -1.5829 -0.0235 179.6792 -178.791 1.1284 0.096 -179.9846 -0.0515 179.9495 -179.7558 0.2452 -0.0943 179.9579 179.9878 0.04 0.0521 -179.9804 -179.9489 0.0186 0.0233 -179.9444 179.971 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8200 LenP2D= 26750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00848 0.00874 0.01354 0.01587 0.01734 0.01815 0.01985 0.02043 0.02065 0.02086 0.02089 0.02093 0.02100 0.02103 0.02108 0.02111 0.02114 0.02117 0.02119 0.02129 0.02140 0.02174 0.02852 0.04221 0.05779 0.06202 0.09694 0.10115 0.10604 0.13229 0.15305 0.15792 0.15941 0.15999 0.16000 0.16000 0.16001 0.16003 0.16011 0.16022 0.16044 0.16849 0.18829 0.21182 0.21987 0.22004 0.22104 0.22576 0.23731 0.24279 0.24659 0.24808 0.25035 0.26159 0.29379 0.31489 0.31889 0.32257 0.33061 0.33921 0.34203 0.34413 0.34643 0.34755 0.34801 0.34841 0.34874 0.34958 0.35045 0.35086 0.35213 0.37355 0.40140 0.40674 0.41680 0.41769 0.42565 0.43564 0.45248 0.45680 0.45742 0.45879 0.46076 0.46385 0.46455 0.46926 0.49284 0.57909 0.91573 RFO step: Lambda=-3.60610014D-08. 1 2 0.00040378 0.00000007 0.00000005 0.00000002 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 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 2.66223 2.70947 2.67654 2.79717 2.36115 2.88461 2.68530 2.67756 2.88082 2.08079 2.08532 2.67310 2.66833 2.07244 2.66720 2.07038 2.67401 2.06968 2.07049 2.67329 2.67065 2.67392 2.05965 2.66436 2.06765 2.66935 2.07039 2.67463 2.06973 2.06953 2.08945 2.09251 2.08019 2.18848 2.00761 2.09977 2.11540 2.06800 1.93643 1.93509 1.89566 1.90283 1.87669 1.91620 2.07496 2.09789 2.10852 2.11259 2.07670 2.09388 2.09273 2.07959 2.11062 2.17780 1.90952 2.19572 2.09097 2.09470 2.09749 2.09352 2.09177 2.09783 2.19333 1.96989 2.11996 2.06206 2.10711 2.11401 2.08467 2.07654 2.12198 2.11615 2.07333 2.09370 2.09688 2.08676 2.09954 2.08665 2.09848 2.09805 1.91903 1.93630 1.84146 1.92277 1.92757 1.91536 0.00908 -3.11549 0.04870 -3.09828 -1.88391 1.32181 1.15610 -0.97523 -3.04842 1.71201 -2.45407 -0.34717 -1.42307 0.69404 2.80093 0.07235 -3.13377 -3.07558 0.00149 3.12717 -0.00828 -0.00803 3.13971 1.86284 -1.26151 -0.27312 2.88571 -2.34967 0.80917 3.08259 -0.03521 0.00637 -3.11143 0.00668 -3.14048 -3.14112 -0.00509 -0.00778 -3.13704 3.10959 -0.01968 0.00134 3.13056 -3.13468 -0.00546 3.13535 -0.00931 -0.00042 3.13810 -3.13609 0.00581 0.00038 -3.14091 0.00016 3.14132 -3.13836 0.00281 -0.00006 -3.14137 3.14122 -0.00009 0.00015 3.14135 -3.14100 0.00020 -0.00020 -3.14140 3.14111 -0.00009 0.00011 0.00001 -0.00001 -0.00001 -0.00002 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0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00011 0.00003 -0.00011 0.00008 0.00003 -0.00007 0.00001 -0.00006 -0.00003 0.00001 0.00016 -0.00003 0.00006 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00004 -0.00005 -0.00012 0.00016 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00010 -0.00004 -0.00006 0.00001 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00005 0.00008 -0.00005 -0.00004 -0.00003 0.00001 0.00005 -0.00034 -0.00059 -0.00018 -0.00007 0.00031 0.00033 0.00030 0.00020 0.00011 0.00026 0.00021 0.00012 0.00027 0.00005 -0.00006 0.00004 -0.00007 0.00001 0.00005 0.00002 0.00006 -0.00002 0.00001 0.00004 0.00008 -0.00014 -0.00010 -0.00004 0.00005 0.00007 0.00015 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00004 -0.00012 -0.00005 -0.00002 -0.00008 -0.00004 -0.00010 -0.00022 -0.00010 0.00004 0.00016 0.00018 0.00015 -0.00005 -0.00008 0.00009 0.00005 -0.00003 -0.00007 -0.00006 0.00001 -0.00003 0.00004 -0.00020 -0.00003 -0.00016 0.00001 0.00019 0.00002 0.00011 -0.00006 2.66255 2.70946 2.67647 2.79708 2.36112 2.88465 2.68525 2.67756 2.88078 2.08077 2.08531 2.67316 2.66831 2.07244 2.66717 2.07039 2.67402 2.06968 2.07049 2.67332 2.67067 2.67391 2.05964 2.66436 2.06766 2.66935 2.07040 2.67462 2.06973 2.06953 2.08947 2.09252 2.08019 2.18837 2.00764 2.09966 2.11547 2.06804 1.93636 1.93509 1.89560 1.90280 1.87670 1.91636 2.07493 2.09796 2.10848 2.11258 2.07668 2.09391 2.09275 2.07953 2.11066 2.17775 1.90941 2.19589 2.09097 2.09471 2.09748 2.09351 2.09179 2.09782 2.19343 1.96985 2.11989 2.06207 2.10713 2.11398 2.08473 2.07653 2.12193 2.11619 2.07329 2.09370 2.09687 2.08673 2.09959 2.08662 2.09847 2.09809 1.91902 1.93635 1.84153 1.92272 1.92753 1.91533 0.00910 -3.11544 0.04835 -3.09887 -1.88409 1.32174 1.15640 -0.97490 -3.04812 1.71221 -2.45396 -0.34691 -1.42286 0.69416 2.80120 0.07240 -3.13383 -3.07554 0.00142 3.12719 -0.00822 -0.00800 3.13978 1.86282 -1.26150 -0.27308 2.88579 -2.34980 0.80907 3.08254 -0.03516 0.00644 -3.11127 0.00670 -3.14044 -3.14114 -0.00509 -0.00780 -3.13700 3.10947 -0.01973 0.00132 3.13048 -3.13472 -0.00557 3.13513 -0.00941 -0.00038 3.13826 -3.13591 0.00596 0.00032 -3.14099 0.00024 3.14137 -3.13839 0.00274 -0.00012 -3.14136 3.14118 -0.00005 -0.00005 3.14132 -3.14117 0.00020 -0.00002 -3.14139 3.14122 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000011 0.001602 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.496226e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 9 12 6 18 9 5 6 7 9 19 20 8 10 21 11 22 11 23 24 13 14 15 25 16 26 17 27 17 28 29 30 31 32 1.4088 1.4338 1.4164 1.4802 1.2495 1.5265 1.421 1.4169 1.5245 1.1011 1.1035 1.4145 1.412 1.0967 1.4114 1.0956 1.415 1.0952 1.0957 1.4146 1.4132 1.415 1.0899 1.4099 1.0942 1.4126 1.0956 1.4154 1.0953 1.0951 1.1057 1.1073 1.1008 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 5 5 6 4 4 4 9 9 19 2 2 4 4 4 10 6 6 11 1 1 3 7 7 11 8 8 10 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 30 30 31 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 6 7 7 9 19 20 19 20 20 4 8 8 10 21 21 11 22 22 3 5 5 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 125.3905 115.0277 120.3079 121.2032 118.4878 110.9495 110.8722 108.6136 109.0241 107.5264 109.7904 118.8866 120.2005 120.8091 121.0423 118.9863 119.9705 119.9044 119.1515 120.9297 124.7789 109.4076 125.8055 119.804 120.0177 120.1776 119.9497 119.8496 120.1968 125.6684 112.8662 121.4646 118.1476 120.7284 121.1238 119.4426 118.9771 121.5803 121.2465 118.7932 119.9603 120.1424 119.5625 120.295 119.5563 120.2342 120.2095 109.9522 110.942 105.5076 110.1665 110.4415 109.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 18 18 6 6 6 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 19 19 20 20 2 2 4 4 4 4 21 21 6 6 22 22 7 7 23 23 1 1 14 14 1 1 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 12 12 6 6 18 18 18 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 13 14 4 8 30 31 32 9 19 20 9 19 20 2 8 2 8 10 21 10 21 1 3 1 3 1 3 11 22 11 22 11 23 11 23 10 24 10 24 8 24 8 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 0.5204 -178.5044 2.7902 -177.5183 -107.9401 75.7341 66.2394 -55.8766 -174.6617 98.0912 -140.6076 -19.8915 -81.5358 39.7654 160.4814 4.1454 -179.5519 -176.2176 0.0851 179.1738 -0.4742 -0.4598 179.8922 106.7329 -72.2794 -15.6485 165.3392 -134.6259 46.3618 176.6191 -2.0174 0.3649 -178.2716 0.3827 -179.936 -179.9727 -0.2915 -0.4455 -179.7392 178.1663 -1.1274 0.0766 179.3678 -179.6042 -0.313 179.6426 -0.5332 -0.0242 179.8 -179.6846 0.333 0.0215 -179.9608 0.0089 179.9842 -179.8145 0.1608 -0.0032 -179.9872 179.9786 -0.0054 0.0087 179.9862 -179.9663 0.0112 -0.0116 -179.9892 179.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,11,7,13,14,8,5,4,12,6,9,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s1s3s5;s7;s8s10;s1;s12;s12;s13;s14;s15s16;s2;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909708 0.000000 2.286001 3.654864 0.000000 3.344377 2.413254 3.105929 0.000000 2.321738 2.839941 2.457401 1.498551 0.000000 4.520900 1.394608 3.623173 1.409081 2.522526 0.000000 3.703271 3.681796 3.974924 1.401243 2.528961 2.412708 0.000000 5.668296 2.409847 4.759718 2.455018 3.820816 1.399874 2.812523 0.000000 1.390142 3.620190 1.202452 2.468683 1.506002 3.381302 3.255267 4.603748 0.000000 5.025517 4.167408 5.022890 2.428247 3.810151 2.775587 1.397884 2.424754 4.498934 0.000000 5.868585 3.677016 5.353994 2.815658 4.314006 2.406395 2.428737 1.396273 5.053089 1.399910 0.000000 1.400974 6.088473 2.853051 4.613791 3.684319 5.726364 4.844541 6.807584 2.470583 6.071144 6.947567 0.000000 2.482258 6.395164 2.792801 5.223884 4.451547 6.120544 5.531304 7.126292 2.998613 6.615924 7.338333 1.395277 0.000000 2.326742 7.232267 4.215912 5.569306 4.594989 6.809553 5.611843 7.876903 3.652221 6.853804 7.887020 1.405035 2.458433 0.000000 3.719254 7.780124 4.150815 6.588729 5.821944 7.498688 6.789463 8.458057 4.389076 7.825622 8.598925 2.393639 1.399482 2.810299 0.000000 3.617087 8.469552 5.201607 6.858859 5.927920 8.060181 6.850832 9.087680 4.851153 8.021421 9.061875 2.399995 2.816788 1.394034 2.426388 0.000000 4.159630 8.711254 5.178277 7.298323 6.445836 8.362562 7.365829 9.347432 5.149468 8.455870 9.382038 2.765113 2.430914 2.426521 1.397543 1.401795 0.000000 5.094612 1.453302 3.261531 3.280795 3.505554 2.382937 4.517435 3.192861 3.705778 4.988931 4.452345 6.036628 6.027509 7.323622 7.343025 8.423310 8.434675 0.000000 2.326999 3.758982 3.315103 2.163543 1.114153 3.355736 2.743163 4.544483 2.171196 4.096451 4.829248 3.711020 4.759239 4.298706 6.041781 5.687809 6.432048 4.574455 0.000000 3.101827 2.381612 2.786195 2.155183 1.120791 2.631509 3.417456 4.018012 2.143803 4.561381 4.799800 4.389832 5.060913 5.315648 6.427378 6.624290 7.101404 3.078427 1.782751 0.000000 3.297973 4.567710 4.176679 2.160581 2.742410 3.405617 1.090566 3.903054 3.284965 2.159874 3.415112 4.347568 5.202185 4.893938 6.365961 6.116581 6.760977 5.354681 2.597063 3.777822 0.000000 6.587163 2.634873 5.426624 3.433109 4.679655 2.157493 3.900319 1.087997 5.425006 3.419813 2.172517 7.703009 7.921809 8.831724 9.249249 10.025935 10.214922 3.221285 5.463158 4.685629 4.990881 0.000000 5.599964 5.256089 5.846795 3.411994 4.682970 3.864529 2.155888 3.409225 5.282702 1.088943 2.159239 6.532012 7.103102 7.171332 8.210570 8.265228 8.736616 6.052374 4.812894 5.519679 2.481528 4.319810 0.000000 6.904926 4.560406 6.348471 3.905310 5.403668 3.397127 3.413997 2.156153 6.108716 2.161022 1.089680 7.933759 8.269248 8.859259 9.486807 9.994813 10.280777 5.257945 5.896929 5.867504 4.311221 2.505921 2.485567 0.000000 2.778525 5.758412 2.140068 4.884702 4.254232 5.569936 5.338634 6.533579 2.755383 6.327780 6.865505 2.173426 1.091869 3.447912 2.171669 3.908641 3.423271 5.209100 4.806969 4.768829 5.224275 7.234921 6.912582 7.772361 0.000000 2.501190 7.275449 4.689040 5.490079 4.487735 6.811359 5.458039 7.884291 3.881703 6.734485 7.841139 2.164855 3.433143 1.087058 3.897066 2.173754 3.422950 7.571996 3.938717 5.209443 4.641866 8.877311 7.011720 8.821164 4.332228 0.000000 4.623606 8.249599 4.616789 7.248162 6.569403 8.024153 7.488370 8.919924 5.084903 8.432078 9.101368 3.384109 2.154073 3.900457 1.090169 3.414023 2.159849 7.639648 6.913176 7.119334 7.159415 9.634959 8.828239 9.940599 2.492220 4.987232 0.000000 4.478969 9.381107 6.228732 7.682716 6.737909 8.941485 7.589084 9.961842 5.784852 8.754894 9.869342 3.393079 3.906556 2.152943 3.412303 1.089792 2.162279 9.416331 6.359512 7.435436 6.764036 10.930796 8.920245 10.790963 4.998415 2.507591 4.311604 0.000000 5.246788 9.764504 6.192775 8.368806 7.532946 9.419861 8.399912 10.378150 6.223996 9.451032 10.385207 3.852931 3.414421 3.408859 2.158127 2.159770 1.087819 9.433118 7.511413 8.177947 7.774987 11.235652 9.683142 11.256229 4.319691 4.321546 2.486736 2.485764 0.000000 4.249987 2.100894 2.228641 3.117293 3.081867 2.662566 4.316272 3.647072 2.873312 4.979100 4.707435 5.061159 4.958116 6.390362 6.256681 7.426478 7.372410 1.099019 4.185881 2.839011 5.000104 3.921253 5.995109 5.593134 4.119004 6.735127 6.543091 8.443096 8.357370 0.000000 5.838196 2.096244 3.926182 3.782154 4.321563 2.681214 4.821455 3.006351 4.465216 5.007277 4.244969 6.712714 6.581579 8.036803 7.851984 9.088324 9.010368 1.092365 5.398314 4.050124 5.748422 2.777645 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3.660504 1.420998 2.557071 0.000000 3.672209 3.728945 4.069345 1.416901 2.564909 2.438755 0.000000 5.672166 2.454114 4.814949 2.465604 3.862232 1.414545 2.821485 0.000000 1.408791 3.673781 1.249468 2.513591 1.524462 3.435117 3.295313 4.658152 0.000000 4.983200 4.238059 5.128810 2.462683 3.866060 2.823103 1.412020 2.447154 4.551748 0.000000 5.847388 3.741450 5.441627 2.846034 4.372430 2.446180 2.445870 1.411422 5.112865 1.415024 0.000000 1.433791 6.178031 2.955335 4.655497 3.785861 5.770319 4.825972 6.805689 2.525885 6.017832 6.909967 0.000000 2.534240 6.477045 2.900586 5.326094 4.559015 6.207173 5.624564 7.192636 3.075068 6.688395 7.402436 1.414647 0.000000 2.372296 7.349407 4.333825 5.582556 4.723464 6.834570 5.508002 7.821136 3.719746 6.684232 7.754180 1.413247 2.466899 0.000000 3.786252 7.872669 4.276458 6.690253 5.947089 7.583119 6.867985 8.507763 4.481536 7.868265 8.633304 2.427336 1.414977 2.820145 0.000000 3.686593 8.598148 5.347396 6.895253 6.074512 8.100242 6.775001 9.040393 4.945347 7.865485 8.934072 2.438039 2.844780 1.409919 2.443550 0.000000 4.242592 8.832390 5.329287 7.377889 6.596394 8.432604 7.376118 9.350929 5.257669 8.401098 9.334099 2.815331 2.463951 2.448511 1.412559 1.415351 0.000000 5.392919 1.480197 3.475670 3.438379 3.741581 2.443552 4.661731 3.173418 3.995777 5.085690 4.472516 6.343414 6.313134 7.655340 7.633794 8.766604 8.762142 0.000000 2.390593 3.801961 3.314566 2.177206 1.101105 3.385593 2.765492 4.580653 2.151916 4.141563 4.881720 3.811340 4.855897 4.447702 6.162539 5.851098 6.589481 4.798958 0.000000 3.200375 2.388822 2.712731 2.150148 1.103503 2.631347 3.431915 4.034972 2.134223 4.598349 4.836514 4.514931 5.139428 5.518347 6.537003 6.837141 7.278538 3.273258 1.803593 0.000000 3.241764 4.610256 4.274559 2.171722 2.761005 3.431175 1.096689 3.918172 3.306467 2.178002 3.440326 4.316136 5.302293 4.758578 6.454571 6.022156 6.772033 5.527275 2.597899 3.782684 0.000000 6.610596 2.674371 5.482068 3.449743 4.726804 2.170515 3.916671 1.095600 5.492197 3.446372 2.186792 7.719466 7.995608 8.801648 9.306996 10.001217 10.232842 3.129046 5.505505 4.708123 5.013307 0.000000 5.538482 5.333084 5.965964 3.451783 4.741017 3.918322 2.177300 3.440604 5.333893 1.095228 2.181720 6.450526 7.170402 6.938505 8.239538 8.041325 8.639051 6.154926 4.859920 5.561517 2.507788 4.355220 0.000000 6.880418 4.625587 6.442136 3.941671 5.468071 3.438509 3.440393 2.175310 6.173583 2.182281 1.095656 7.883718 8.327888 8.697554 9.507809 9.830118 10.203738 5.241618 5.957623 5.909876 4.347945 2.519972 2.516665 0.000000 2.816849 5.825355 2.223983 5.026038 4.341443 5.691357 5.515113 6.669711 2.822054 6.513114 7.032599 2.182846 1.089918 3.453920 2.187322 3.934683 3.454331 5.470668 4.871110 4.780519 5.407246 7.371705 7.112819 7.946906 0.000000 2.526820 7.399325 4.796039 5.463027 4.608734 6.811452 5.273044 7.788041 3.932466 6.477129 7.642980 2.166263 3.445836 1.094155 3.913980 2.191076 3.450276 7.908660 4.093242 5.443667 4.396169 8.814063 6.668949 8.589053 4.341235 0.000000 4.689303 8.324929 4.727928 7.368121 6.685273 8.119994 7.613325 8.998424 5.174105 8.535481 9.185379 3.418369 2.166994 3.915742 1.095603 3.437772 2.177479 7.897888 7.021573 7.193661 7.301538 9.716018 8.934065 10.018302 2.506189 5.009525 0.000000 4.542742 9.512987 6.376244 7.693392 6.882474 8.961001 7.460036 9.875783 5.874838 8.527454 9.680108 3.429736 3.940022 2.170531 3.439251 1.095253 2.183294 9.765724 6.526579 7.670416 6.608055 10.870736 8.603419 10.553854 5.029915 2.523372 4.347530 0.000000 5.337175 9.888048 6.349633 8.453114 7.690469 9.491454 8.414090 10.378094 6.339548 9.393070 10.330464 3.910473 3.453553 3.441295 2.180039 2.182290 1.095147 9.759126 7.677876 8.362499 7.793925 11.248330 9.579588 11.167537 4.357295 4.359947 2.511150 2.518892 0.000000 4.654430 2.128496 2.526162 3.373924 3.435325 2.772682 4.562104 3.662781 3.277951 5.152632 4.777616 5.451151 5.290745 6.810862 6.580592 7.844990 7.750745 1.105691 4.530693 3.118662 5.289140 3.850747 6.177866 5.618363 4.403946 7.173552 6.807634 8.873776 8.725655 0.000000 6.107193 2.142141 4.200685 3.899152 4.527620 2.711818 4.912558 2.924227 4.757111 5.036495 4.188107 6.999224 6.896632 8.311274 8.167645 9.382202 9.323596 1.107307 5.581848 4.215273 5.872025 2.608041 6.055264 4.771370 6.026211 8.589537 8.367651 10.386386 10.292567 1.814625 0.000000 6.068496 2.067365 4.096056 4.306884 4.379604 3.334283 5.611074 4.078085 4.661449 6.086689 5.439145 7.006754 6.935404 8.325652 8.235462 9.425585 9.390711 1.100786 5.381328 3.674168 6.445095 3.880859 7.169907 6.176267 6.060597 8.583122 8.453779 10.430570 10.374991 1.812306 1.805911 0.000000 0.8783879 0.1988014 0.1790092 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8159 LenP2D= 26515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.293083708306 -804.298512486603 -0.005428778297 -804.484876583664 -0.186364097061 -804.010148151233 0.474728432431 -804.560784048496 -0.550635897263 -804.601026391172 -0.040242342676 -804.603117734225 -0.002091343053 -804.603158187839 -0.000040453613 -804.603165848184 -0.000007660346 -804.603146088570 0.000019759614 -804.603146347300 -0.000000258730 -804.603146334996 0.000000012304 -804.603146447509 -0.000000112512 -804.603146453919 -0.000000006410 -804.603146454274 -0.000000000356 -804.603146454342 -0.000000000068 -804.603146454352 -0.000000000010 -804.603146454 17 8.016053790273e+02 -4.322339990390e+03 1.493470102270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90195404e-01 4.68521060e-01 -5.18085956e-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 8 8 8 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 -0.002180863 0.005196351 0.012316548 -0.005040763 -0.004423354 0.010350615 -0.003778254 -0.026623333 -0.066157378 -0.005198598 -0.000763064 0.000516033 -0.005600068 -0.018424488 0.016688707 -0.002532371 -0.000500213 0.004502543 0.005126087 0.004287984 0.002519746 -0.002090865 -0.001045192 -0.002274253 0.000241988 0.018057404 0.063658874 0.000280115 0.011556496 0.001784631 -0.008600118 0.006977703 -0.005040269 0.000336543 0.002393722 0.008800708 -0.004878089 -0.004177108 -0.013904748 0.000578205 0.000049195 -0.000962369 0.003990178 -0.000469064 -0.007977961 0.008319253 0.004154983 0.007690048 0.010212701 0.002431279 -0.003154318 0.002961107 -0.011760869 0.002661724 0.001741183 0.000466833 -0.010061299 0.000893569 0.008292789 -0.004557453 0.003000168 0.001323801 0.002429582 -0.003518077 -0.002869463 -0.001247201 -0.000439208 0.004428067 0.000923721 -0.003234864 0.002504232 -0.001171445 0.001892893 0.000939729 0.001838444 -0.002536291 0.000070706 0.003538787 0.000854528 -0.000444445 -0.003420283 0.002634890 0.001444458 0.002578798 0.004845878 0.001229710 -0.001452597 0.002941884 -0.000532965 -0.004176360 -0.003479502 0.001397002 -0.009460359 0.002256759 -0.005168886 -0.007781217 0.066157378 0.011301032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.615618576891 -804.615681472611 -0.000062895721 -804.615680180739 0.000001291873 -804.615652844521 0.000027336217 -804.615652862561 -0.000000018039 -804.615653203391 -0.000000340831 -804.615653409293 -0.000000205902 -804.615653432027 -0.000000022734 -804.615653432685 -0.000000000658 -804.615653432828 -0.000000000142 -804.615653432840 -0.000000000012 -804.615653433 11 8.006404662740e+02 -4.284455122505e+03 1.475189273598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85932 0.94877 0.89060 1.02239 1.18957 1.22346 0.20811 0.40201 0.41260 1.13232 0.85945 0.93902 0.91353 1.34718 1.01944 1.06403 0.47737 0.25917 0.29678 1.13252 0.85916 0.97515 0.85639 1.27086 1.05842 1.05297 0.43188 0.36126 0.23308 1.17439 0.81394 0.75310 0.41339 0.85206 0.90782 0.82520 -0.05486 -0.12489 0.12411 1.17418 0.81414 0.72071 0.74646 0.86035 0.94842 0.90465 0.08919 0.21842 0.17497 1.17446 0.81388 0.76900 0.36013 0.91238 0.76108 0.85237 0.02728 0.00853 0.13990 1.17440 0.81405 0.75339 0.54588 0.88923 0.90800 0.81399 0.18265 0.03840 0.23640 1.17437 0.81407 0.75224 0.53178 0.88456 0.91662 0.81966 0.17017 0.04140 0.23754 1.17471 0.81386 0.81057 0.26863 0.83233 0.73117 0.84932 0.07020 0.14054 0.05769 1.17440 0.81417 0.75387 0.52677 0.86870 0.93426 0.80555 0.04276 0.14970 0.17256 1.17442 0.81416 0.75570 0.53139 0.88594 0.91352 0.80257 0.12636 0.03331 0.17860 1.17448 0.81403 0.77596 0.30947 0.74711 0.85178 0.92436 -0.04544 0.12521 -0.05316 1.17436 0.81412 0.75323 0.53624 0.91496 0.81921 0.89138 0.07309 0.22575 0.12097 1.17436 0.81410 0.75180 0.55359 0.89800 0.80753 0.91749 0.08355 0.20525 0.19565 1.17442 0.81413 0.75613 0.53376 0.88937 0.79373 0.91795 0.01378 0.17452 0.14051 1.17442 0.81418 0.75720 0.51447 0.89647 0.80202 0.90437 0.06388 0.21907 0.04859 1.17441 0.81418 0.75528 0.53020 0.91507 0.79986 0.89062 0.15755 0.18799 0.02161 1.17439 0.81428 0.74699 0.70125 0.96842 0.93817 0.71688 0.20130 0.19196 0.07820 0.50833 0.24201 0.50108 0.23154 0.51506 0.23912 0.51252 0.24449 0.51564 0.25641 0.51558 0.25614 0.50667 0.19161 0.51181 0.23216 0.51522 0.25493 0.51551 0.25246 0.51537 0.25355 0.50872 0.22571 0.51381 0.27434 0.51410 0.25564 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 O O O 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 -0.289185 -0.308288 -0.231697 0.315755 -0.651493 0.180999 -0.356382 -0.342419 0.250987 -0.242741 -0.215972 0.376202 -0.323306 -0.401325 -0.208314 -0.194672 -0.246779 -0.531836 0.249659 0.267378 0.245822 0.242985 0.227954 0.228280 0.301716 0.256030 0.229848 0.232028 0.231077 0.265570 0.211856 0.230261 0.00000 3.18098427e-01 5.54219166e-01 -1.31162853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8085 1.4087 -0.3334 1.6581 -92.9400 -102.4798 -98.9599 0.8574 6.1847 5.0950 5.1866 -4.3533 -0.8333 0.8574 6.1847 5.0950 41.9895 33.8704 -1.5454 -19.7922 55.5262 -45.8692 7.1513 3.5138 0.1936 -1.2897 -5881.2693 -1083.1083 -636.1202 -154.9845 38.5706 -279.5929 -116.0574 -52.8433 -132.2879 -1238.7224 -1097.9380 -283.6348 18.7435 32.4447 -41.3812 0 -804.6156534 6.356E-9 2.228E-5 3.8560896,-3.2365431,-0.6195465,0.6374636,4.5981886,3.7879877 C01 [X(C15H14O3)] 0.3180984 0.5542192 -0.1311629 @ 0.000070323 0.000067459 0.000073348 0.000017411 0.000010261 -0.000001057 0.000010381 0.000018061 0.000017658 -0.000017842 0.000017756 -0.000008053 0.000028052 -0.000020701 0.000024612 0.000018677 -0.000038270 0.000002614 -0.000006490 0.000012349 -0.000004471 -0.000012644 0.000038882 -0.000004155 -0.000097112 -0.000075617 -0.000080100 0.000009378 -0.000004923 0.000009996 -0.000003898 -0.000012477 -0.000009558 -0.000013804 -0.000024826 -0.000007494 0.000011698 -0.000005456 -0.000008294 0.000001423 -0.000000138 -0.000006918 -0.000008561 0.000008897 0.000004708 0.000005539 0.000012245 -0.000004218 0.000009450 -0.000008048 0.000005761 -0.000019068 0.000003706 0.000027448 -0.000002846 0.000002364 -0.000005234 -0.000004960 0.000001774 -0.000009909 0.000001772 -0.000001573 -0.000000505 -0.000000590 -0.000005463 0.000003680 -0.000000434 0.000002424 -0.000002318 -0.000000415 0.000003869 0.000004111 0.000000770 0.000001710 -0.000001370 0.000002441 0.000000190 0.000002434 -0.000001341 -0.000000360 -0.000003625 -0.000003348 -0.000001164 0.000003334 -0.000000645 -0.000002494 -0.000003896 0.000002614 -0.000000540 -0.000003362 0.000002703 0.000000620 -0.000005850 0.000001367 -0.000000519 -0.000009314 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,11,7,13,14,8,5,4,12,6,9,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s1s3s5;s7;s8s10;s1;s12;s12;s13;s14;s15s16;s2;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000269547 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,15,16,10,11,7,13,14,8,5,4,12,6,9,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s1s3s5;s7;s8s10;s1;s12;s12;s13;s14;s15s16;s2;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9397.inp" -scrdir="/scratch/" chk=000269547-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 000269547 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 16 16 16 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 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 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 (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| 0.000146 0.000044 0.092617 0.030640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.174393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.0097180286 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,11,7,13,14,8,5,4,12,6,9,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s1s3s5;s7;s8s10;s1;s12;s12;s13;s14;s15s16;s2;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988427 0.000000 2.356689 3.639886 0.000000 3.366275 2.443330 3.166474 0.000000 2.394983 2.878075 2.472623 1.526469 0.000000 4.556416 1.416366 3.660504 1.420999 2.557072 0.000000 3.672210 3.728944 4.069345 1.416901 2.564910 2.438755 0.000000 5.672167 2.454114 4.814949 2.465604 3.862233 1.414545 2.821485 0.000000 1.408792 3.673780 1.249468 2.513590 1.524461 3.435118 3.295313 4.658152 0.000000 4.983200 4.238059 5.128810 2.462683 3.866061 2.823103 1.412020 2.447154 4.551748 0.000000 5.847388 3.741450 5.441627 2.846035 4.372430 2.446180 2.445870 1.411422 5.112865 1.415023 0.000000 1.433791 6.178030 2.955335 4.655496 3.785860 5.770319 4.825972 6.805689 2.525885 6.017832 6.909966 0.000000 2.534240 6.477045 2.900586 5.326094 4.559015 6.207174 5.624564 7.192636 3.075068 6.688396 7.402436 1.414647 0.000000 2.372296 7.349407 4.333825 5.582556 4.723465 6.834571 5.508003 7.821136 3.719746 6.684233 7.754180 1.413248 2.466900 0.000000 3.786252 7.872668 4.276458 6.690253 5.947088 7.583120 6.867986 8.507764 4.481536 7.868266 8.633304 2.427336 1.414976 2.820145 0.000000 3.686592 8.598147 5.347395 6.895252 6.074511 8.100242 6.775001 9.040393 4.945347 7.865485 8.934071 2.438039 2.844780 1.409919 2.443549 0.000000 4.242591 8.832390 5.329287 7.377889 6.596394 8.432605 7.376118 9.350930 5.257670 8.401099 9.334099 2.815332 2.463951 2.448511 1.412560 1.415351 0.000000 5.392920 1.480197 3.475670 3.438379 3.741581 2.443553 4.661731 3.173418 3.995778 5.085690 4.472516 6.343414 6.313134 7.655340 7.633795 8.766604 8.762143 0.000000 2.390593 3.801960 3.314566 2.177206 1.101104 3.385593 2.765492 4.580653 2.151916 4.141563 4.881719 3.811340 4.855897 4.447702 6.162540 5.851098 6.589481 4.798958 0.000000 3.200375 2.388822 2.712731 2.150148 1.103503 2.631347 3.431915 4.034973 2.134222 4.598349 4.836514 4.514931 5.139428 5.518347 6.537003 6.837141 7.278538 3.273258 1.803593 0.000000 3.241764 4.610255 4.274559 2.171722 2.761006 3.431175 1.096689 3.918173 3.306467 2.178002 3.440325 4.316136 5.302293 4.758578 6.454572 6.022156 6.772033 5.527275 2.597899 3.782685 0.000000 6.610596 2.674371 5.482067 3.449743 4.726804 2.170514 3.916670 1.095599 5.492196 3.446371 2.186792 7.719465 7.995607 8.801648 9.306996 10.001217 10.232842 3.129046 5.505504 4.708123 5.013306 0.000000 5.538482 5.333083 5.965964 3.451783 4.741017 3.918322 2.177300 3.440603 5.333893 1.095228 2.181719 6.450525 7.170403 6.938505 8.239538 8.041324 8.639051 6.154926 4.859920 5.561517 2.507788 4.355219 0.000000 6.880419 4.625587 6.442136 3.941672 5.468072 3.438509 3.440393 2.175310 6.173583 2.182281 1.095657 7.883718 8.327889 8.697555 9.507809 9.830118 10.203738 5.241618 5.957623 5.909876 4.347945 2.519972 2.516664 0.000000 2.816849 5.825354 2.223983 5.026038 4.341442 5.691357 5.515114 6.669711 2.822054 6.513114 7.032599 2.182846 1.089917 3.453920 2.187322 3.934682 3.454331 5.470668 4.871110 4.780519 5.407246 7.371705 7.112819 7.946907 0.000000 2.526819 7.399325 4.796039 5.463026 4.608734 6.811452 5.273044 7.788041 3.932467 6.477129 7.642980 2.166264 3.445837 1.094155 3.913981 2.191076 3.450276 7.908660 4.093243 5.443668 4.396169 8.814063 6.668949 8.589054 4.341235 0.000000 4.689304 8.324928 4.727928 7.368121 6.685273 8.119994 7.613326 8.998425 5.174106 8.535481 9.185380 3.418370 2.166994 3.915743 1.095603 3.437772 2.177480 7.897889 7.021574 7.193661 7.301538 9.716018 8.934065 10.018303 2.506189 5.009526 0.000000 4.542741 9.512987 6.376244 7.693392 6.882474 8.961002 7.460037 9.875783 5.874839 8.527454 9.680108 3.429737 3.940022 2.170531 3.439251 1.095254 2.183293 9.765724 6.526579 7.670416 6.608055 10.870736 8.603420 10.553855 5.029915 2.523373 4.347530 0.000000 5.337175 9.888048 6.349633 8.453114 7.690469 9.491454 8.414090 10.378094 6.339549 9.393070 10.330464 3.910474 3.453554 3.441295 2.180039 2.182290 1.095147 9.759127 7.677876 8.362499 7.793925 11.248330 9.579588 11.167538 4.357295 4.359947 2.511150 2.518892 0.000000 4.654430 2.128495 2.526161 3.373923 3.435324 2.772682 4.562104 3.662781 3.277950 5.152632 4.777617 5.451150 5.290745 6.810861 6.580592 7.844989 7.750745 1.105692 4.530693 3.118662 5.289139 3.850747 6.177865 5.618364 4.403946 7.173552 6.807634 8.873776 8.725655 0.000000 6.107193 2.142140 4.200684 3.899152 4.527620 2.711818 4.912557 2.924227 4.757110 5.036494 4.188107 6.999223 6.896632 8.311274 8.167645 9.382201 9.323596 1.107307 5.581847 4.215273 5.872024 2.608041 6.055264 4.771370 6.026210 8.589537 8.367652 10.386386 10.292567 1.814625 0.000000 6.068496 2.067364 4.096056 4.306884 4.379604 3.334282 5.611073 4.078085 4.661449 6.086688 5.439145 7.006753 6.935403 8.325652 8.235462 9.425584 9.390711 1.100786 5.381327 3.674168 6.445095 3.880858 7.169906 6.176267 6.060597 8.583122 8.453779 10.430570 10.374991 1.812306 1.805911 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,11,7,13,14,8,5,4,12,6,9,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s1s3s5;s7;s8s10;s1;s12;s12;s13;s14;s15s16;s2;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8783879 0.1988014 0.1790092 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= 9316 NPrTT= 48006 LenC2= 8159 LenP2D= 26515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.311118451237 -804.249242392766 0.061876058471 -804.473264581838 -0.224022189072 -804.476773284770 -0.003508702932 -804.580096759304 -0.103323474533 -804.614232109195 -0.034135349891 -804.615106129533 -0.000874020339 -804.615436113534 -0.000329984000 -804.615447631054 -0.000011517520 -804.615569749148 -0.000122118094 -804.615569151853 0.000000597295 -804.615570219691 -0.000001067837 -804.615570300880 -0.000000081189 -804.615570377475 -0.000000076595 -804.615570382476 -0.000000005001 -804.615570382653 -0.000000000177 -804.615570382660 -0.000000000008 -804.615570383 17 8.006409659123e+02 -4.284456082512e+03 1.475189828188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 3.74D+02 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.02D+02 2.05D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 4.01D-01 6.26D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.18D-04 8.36D-04. 74 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 2.92D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 3.04D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.04D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.890 14.460 165.066 6.309 9.080 116.597 362.348 49.417 330.830 18.607 33.653 225.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.200S 2018-02-27T15:38:25.000+01:00 -18.82503 -18.77378 -18.77266 -10.04362 -9.97786 -9.96012 -9.93545 -9.92405 -9.91810 -9.91701 -9.91597 -9.91531 -9.91272 -9.91215 -9.91148 -9.91026 -9.90893 -9.90813 -1.02168 -0.95135 -0.94823 -0.78669 -0.78080 -0.72580 -0.69199 -0.68557 -0.67907 -0.65101 -0.61827 -0.59207 -0.55897 -0.54655 -0.53165 -0.51455 -0.47014 -0.45619 -0.44889 -0.43654 -0.43534 -0.42526 -0.41316 -0.40181 -0.39854 -0.39367 -0.38962 -0.38387 -0.37658 -0.36963 -0.35579 -0.34328 -0.33855 -0.32937 -0.32216 -0.31676 -0.31268 -0.30410 -0.29635 -0.28510 -0.24284 -0.23529 -0.23021 -0.22154 -0.21923 -0.20570 -0.06964 -0.04619 -0.04358 -0.03706 -0.02471 0.04680 0.05582 0.08980 0.09474 0.09849 0.10468 0.11499 0.12538 0.12936 0.13193 0.13444 0.13738 0.14455 0.14954 0.15376 0.16084 0.16258 0.17128 0.17690 0.17966 0.18814 0.19551 0.21310 0.22165 0.22701 0.23397 0.24097 0.25052 0.25849 0.26612 0.26815 0.27488 0.28390 0.28661 0.29139 0.29772 0.31671 0.32629 0.32839 0.33769 0.34128 0.34733 0.35169 0.35744 0.36054 0.36604 0.36983 0.37342 0.37944 0.38381 0.39104 0.39878 0.40227 0.40708 0.40839 0.41780 0.42236 0.42888 0.43928 0.44603 0.45547 0.47128 0.47223 0.48297 0.48623 0.51465 0.52323 0.53106 0.56270 0.58724 0.59846 0.60623 0.61028 0.61513 0.61631 0.64183 0.64314 0.65035 0.69136 0.70488 0.73146 0.73357 0.75400 0.77599 0.81181 0.82355 0.86231 0.88164 0.89146 0.90378 0.91046 0.91305 0.92744 0.94110 0.94443 0.96875 0.97671 0.99994 1.00951 1.01653 1.03102 1.07046 1.08249 1.09885 1.12021 1.13951 1.16222 1.16910 1.17531 1.18610 1.21125 1.22896 1.27139 1.28372 1.33343 1.41238 1.45821 1.47297 1.69127 1.71340 1.74681 22.26651 22.28745 22.44438 22.51926 22.53021 22.54452 22.54706 22.57610 22.62091 22.63715 22.65990 22.66139 22.67724 22.76020 22.77698 41.50878 41.53184 41.56277 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 O O O 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 -0.289247 -0.308332 -0.231774 0.315967 -0.651783 0.181160 -0.356469 -0.342385 0.251135 -0.242737 -0.216060 0.376404 -0.323421 -0.401318 -0.208304 -0.194636 -0.246830 -0.531916 0.249682 0.267465 0.245813 0.242965 0.227948 0.228296 0.301679 0.256022 0.229825 0.232014 0.231090 0.265589 0.211878 0.230280 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 O O O C C C C C C C C C C C C C C C -0.289247 -0.308332 -0.231774 0.315967 -0.134636 0.181160 -0.110656 -0.099420 0.251135 -0.014788 0.012236 0.376404 -0.021742 -0.145296 0.021521 0.037378 -0.015740 0.175830 0.00000 3.70189766e-01 3.95163077e-01 -3.63426460e-01 2.24890347e+02 1.44598875e+01 1.65065663e+02 6.30872467e+00 9.07997313e+00 1.16597059e+02 -10.5534 -4.9349 -0.0008 -0.0002 0.0003 1.3522 6.9078 20.0176 26.1905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7972 19.9798 26.1137 58.7928 75.3411 95.2136 128.2871 148.1433 182.5635 197.8019 245.0689 257.4942 328.1664 330.8605 351.2152 409.6948 423.4379 460.8865 486.1818 503.2663 516.3292 547.3539 572.7680 607.1104 631.2255 693.2885 694.7471 726.8341 743.6649 765.6719 773.0420 775.5586 828.4292 844.5568 871.7245 895.5237 924.5179 936.7005 949.2593 957.3222 977.6447 983.8043 986.9075 995.7494 1023.2694 1034.3437 1068.1750 1081.2859 1104.6865 1119.7815 1146.1274 1150.9129 1168.4000 1170.3078 1177.5359 1190.5767 1216.5559 1221.7537 1280.2538 1292.2750 1311.8646 1377.6488 1382.9901 1427.6353 1442.1447 1442.7172 1448.1351 1460.8575 1469.2025 1479.5983 1481.9625 1589.0346 1590.2809 1603.4665 1607.7321 1637.6026 2964.2983 3034.0579 3062.8691 3106.3850 3118.0611 3123.9786 3132.7821 3133.5157 3144.1265 3149.4825 3160.1712 3165.7332 3173.5110 3212.3139 5.1057 4.3147 5.5361 4.6636 3.9799 5.0159 4.2738 4.5821 1.5945 1.9678 4.9129 5.4281 6.4344 3.8977 2.8744 2.9464 4.3916 3.6202 4.0305 3.5368 4.5693 5.3120 4.0382 6.4236 6.3035 2.5695 3.9660 3.4282 5.6340 1.5349 2.7367 2.0710 3.4752 1.2540 1.7245 5.3024 1.4030 1.9897 1.7991 3.9740 1.3604 1.3245 6.2167 1.3059 2.1435 2.0968 2.4583 1.5406 2.3285 1.2424 2.5109 1.3736 1.0871 1.0653 1.9081 1.3469 2.7369 1.6660 1.4418 1.4826 1.3266 7.0773 9.5107 1.4946 1.9654 1.6291 1.1998 1.0600 2.1997 2.1223 1.1093 6.8260 6.3738 6.6010 6.4554 10.1453 1.0311 1.0584 1.1041 1.1036 1.1020 1.0866 1.0854 1.0889 1.0903 1.0941 1.0950 1.1008 1.0997 1.0946 0.0001 0.0010 0.0022 0.0095 0.0133 0.0268 0.0414 0.0592 0.0313 0.0454 0.1738 0.2120 0.4083 0.2514 0.2089 0.2914 0.4639 0.4531 0.5613 0.5278 0.7177 0.9377 0.7805 1.3950 1.4798 0.7276 1.1279 1.0671 1.8358 0.5302 0.9636 0.7339 1.4052 0.5270 0.7721 2.5054 0.7066 1.0286 0.9552 2.1458 0.7661 0.7553 3.5675 0.7629 1.3224 1.3217 1.6526 1.0613 1.6742 0.9178 1.9433 1.0720 0.8744 0.8597 1.5588 1.1249 2.3866 1.4652 1.3923 1.4588 1.3452 7.9139 10.7176 1.7948 2.4083 1.9978 1.4824 1.3328 2.7975 2.7374 1.4355 10.1551 9.4972 9.9996 9.8310 16.0300 5.3384 5.7405 6.1027 6.2745 6.3127 6.2479 6.2763 6.2994 6.3503 6.3944 6.4430 6.4999 6.5254 6.6546 0.5061 0.2210 0.7513 3.4815 6.0752 5.3649 0.3179 0.6459 4.6016 6.4395 5.1065 1.0704 1.8224 9.3387 4.0581 0.0077 8.3352 5.0281 11.4811 4.8681 15.9116 0.0628 4.4219 1.0963 5.1561 28.9235 17.5972 17.3331 1.5478 88.7040 20.0609 55.0486 0.9595 0.0075 1.8626 53.5150 10.7340 0.6486 7.7679 42.7889 0.0675 0.2413 4.2781 1.6076 6.3019 18.2923 198.0401 22.1150 327.2694 2.3252 137.7152 0.7031 1.7804 1.8882 28.6935 41.2837 76.1304 149.0968 1.5561 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