Gaussian 09 GINC-KIMIK2027 CBGUSER 000226335 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:19,17,15,16,13,14,12,9,11,5,7,10,6,8,18,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s6;s6;;s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s2;s5;s5;s9;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24248.inp" -scrdir="/scratch/" chk=000226335.chk nprocshared=4 mem=7500MB #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 000226335 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 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 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 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 3 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 19 19 19 5 6 8 19 18 33 18 7 20 21 8 9 13 14 11 12 22 11 12 18 23 24 15 25 16 26 17 27 17 28 29 30 31 32 1.4262 1.3622 1.3623 1.4264 1.3614 0.981 1.2354 1.5005 1.0988 1.0972 1.3948 1.3949 1.3904 1.3904 1.3948 1.3948 1.0859 1.3949 1.3949 1.4543 1.0875 1.0864 1.3949 1.0866 1.3948 1.0865 1.3948 1.086 1.3949 1.0861 1.0862 1.0946 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 8 18 1 1 1 7 7 20 1 1 8 5 5 13 2 2 6 6 6 12 11 11 12 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 3 4 2 2 2 30 30 31 1 2 3 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 19 19 19 19 19 19 6 19 33 7 20 21 20 21 21 8 9 9 13 14 14 6 11 11 12 22 22 12 18 18 10 23 23 10 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 4 10 10 30 31 32 31 32 32 117.0307 117.0257 111.8415 109.0535 112.2296 109.4165 107.9927 110.0708 108.056 120.5573 119.4354 120.0073 119.6837 119.685 120.6312 120.546 119.4567 119.9972 119.9948 122.4747 117.5054 119.9972 120.0191 119.9837 120.0042 119.2671 120.7287 119.9993 117.6028 122.3968 119.6916 120.9406 119.3675 119.6819 120.9372 119.3808 119.9903 120.0089 120.0008 120.0024 120.0041 119.9936 120.0026 120.0005 119.9969 122.091 112.4839 125.4251 110.4817 110.6245 108.2599 110.0937 108.6753 108.6427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 19 19 8 8 8 33 33 1 1 20 20 21 21 1 1 9 9 1 1 8 8 5 5 14 14 5 5 13 13 2 2 6 6 6 6 22 22 12 12 18 18 11 11 18 18 11 11 12 12 7 7 25 25 7 7 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 6 6 8 8 19 19 19 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 20 21 8 9 6 11 30 31 32 4 10 13 14 13 14 13 14 2 11 2 11 12 22 12 22 15 25 15 25 16 26 16 26 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 3 4 3 4 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 151.2928 31.6764 -88.2628 -149.9674 29.9983 89.997 -90.0005 61.7267 -60.4434 -179.3802 -0.021 -179.9606 -90.0132 89.9952 32.1949 -147.7967 149.9451 -30.0465 -0.0271 179.9704 -179.9926 0.0049 -179.9763 1.892 -0.0104 -178.1421 -179.9773 0.2199 0.0142 -179.7886 179.9867 -0.1436 -0.0048 179.8649 179.9984 -0.0455 0.0009 179.957 0.0101 -179.6032 178.2332 -1.3801 -0.0012 -179.9566 -179.9989 0.0457 -0.0043 179.5898 179.9934 -0.4125 179.934 -0.0033 -0.0637 179.999 -0.0107 -179.9429 179.7952 -0.137 -0.0081 179.9613 -179.8799 0.0895 -0.002 -179.9658 179.9301 -0.0337 0.0115 179.9753 -179.9579 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8736 LenP2D= 28310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00379 0.00502 0.01346 0.01426 0.01633 0.01918 0.01965 0.02108 0.02155 0.02156 0.02158 0.02158 0.02160 0.02161 0.02172 0.02187 0.02189 0.02202 0.02203 0.02225 0.02253 0.02329 0.02583 0.02878 0.06035 0.06692 0.06922 0.10077 0.10784 0.11180 0.13437 0.14470 0.14994 0.15964 0.15998 0.16000 0.16007 0.16014 0.16034 0.16080 0.16173 0.16224 0.16356 0.21316 0.21832 0.22099 0.22195 0.22522 0.23162 0.23570 0.24030 0.24718 0.25018 0.25093 0.25482 0.26803 0.27575 0.32377 0.33820 0.34077 0.34205 0.34423 0.34549 0.34693 0.35113 0.35223 0.35250 0.35259 0.35281 0.35315 0.35353 0.35775 0.38343 0.40161 0.41072 0.42408 0.42472 0.42776 0.43169 0.46273 0.46440 0.46573 0.46744 0.47142 0.47542 0.49534 0.50301 0.51012 0.52203 0.54975 0.57300 0.88847 RFO step: Lambda=-9.41160283D-09. 1 2 3 0.00248383 0.00000323 0.00000000 0.00000193 0.00000006 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 A54 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 2.79769 2.64153 2.65264 2.79745 2.66346 1.87920 2.37394 2.86165 2.09388 2.09835 2.71033 2.67932 2.67577 2.67886 2.65385 2.66055 2.06655 2.68273 2.67620 2.79836 2.06735 2.06516 2.67157 2.07354 2.66812 2.06959 2.67103 2.07035 2.67417 2.07052 2.07047 2.09196 2.08243 2.07946 2.06008 2.05431 1.88827 1.88645 1.91723 1.88742 1.93662 1.94035 1.89516 2.02632 2.16749 2.08931 2.09331 2.10615 2.08310 2.15150 2.04827 2.08018 2.10263 2.10079 2.07973 2.08786 2.06229 2.13302 2.11167 2.07721 2.09428 2.09435 2.10428 2.08455 2.10203 2.09241 2.08874 2.09790 2.08210 2.10304 2.09501 2.09184 2.09629 2.09929 2.09015 2.09375 2.08895 2.09673 2.09750 2.11316 1.96639 2.20363 1.92376 1.94049 1.82753 1.92342 1.91601 1.93063 -3.01751 1.15039 -0.91519 3.02530 -0.10377 1.00231 -2.22633 1.02062 -1.11762 3.08021 -0.00080 3.14130 -2.44935 0.73059 -0.34615 2.83379 1.76494 -1.33831 -0.04885 -3.10188 3.08082 0.02779 3.10429 -0.02794 -0.02436 3.12659 -3.09179 0.05224 0.01196 -3.12719 3.10063 -0.05925 -0.00284 3.12047 -3.06914 0.06437 -0.01090 3.12261 0.00370 -3.13474 3.13604 -0.00239 -0.00967 3.14009 3.13786 0.00443 0.01337 -3.13134 -3.13441 0.00407 -3.14063 0.00150 0.00706 -3.13400 -0.01079 3.13997 3.12836 -0.00406 -0.00747 3.13623 -3.13055 0.01314 0.00042 -3.13587 3.13283 -0.00347 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0.00002 0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00008 0.00013 0.00018 0.00013 -0.00053 -0.00069 0.00053 0.00052 -0.00016 -0.00019 -0.00012 0.00001 0.00003 0.00401 0.00382 0.00396 0.00376 0.00409 0.00390 -0.00015 -0.00014 0.00001 0.00002 0.00015 0.00008 -0.00002 -0.00008 -0.00015 -0.00020 0.00004 -0.00001 0.00017 0.00006 -0.00003 -0.00014 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00008 0.00004 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00007 0.00009 0.00008 0.00010 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00010 0.00015 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00006 -0.00001 -0.00001 -0.00004 -0.00005 0.00005 0.00006 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-0.00006 0.00004 0.00000 0.00000 -0.00008 -0.00001 -0.00003 0.00000 -0.00001 -0.00007 0.00008 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00005 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00013 -0.00015 -0.00003 -0.00007 -0.00005 -0.00012 0.00003 0.00012 0.00007 -0.00002 0.00001 0.00002 0.00020 -0.00019 -0.00001 -0.00017 0.00015 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00003 0.00006 -0.00001 -0.00001 -0.00004 0.00059 0.00062 0.00063 -0.00075 -0.00082 0.00064 0.00066 -0.00037 -0.00037 -0.00033 0.00003 0.00003 0.00408 0.00392 0.00400 0.00384 0.00420 0.00404 -0.00018 -0.00021 -0.00012 -0.00014 0.00017 0.00011 0.00010 0.00004 -0.00020 -0.00013 -0.00004 0.00002 0.00016 0.00009 -0.00001 -0.00007 0.00008 0.00003 0.00009 0.00003 0.00000 -0.00001 0.00006 0.00005 0.00001 0.00007 -0.00002 0.00004 -0.00006 -0.00005 -0.00003 -0.00002 0.00011 0.00011 0.00008 0.00008 0.00008 0.00002 0.00002 -0.00005 0.00001 0.00005 0.00008 0.00012 -0.00007 -0.00012 -0.00001 -0.00006 0.00003 0.00008 -0.00001 0.00004 2.79792 2.64155 2.65266 2.79740 2.66350 1.87920 2.37394 2.86157 2.09387 2.09832 2.71034 2.67932 2.67571 2.67894 2.65382 2.66056 2.06655 2.68276 2.67620 2.79834 2.06735 2.06516 2.67162 2.07353 2.66807 2.06961 2.67098 2.07035 2.67423 2.07051 2.07047 2.09196 2.08245 2.07947 2.05995 2.05416 1.88824 1.88639 1.91718 1.88730 1.93666 1.94047 1.89523 2.02630 2.16750 2.08933 2.09352 2.10596 2.08309 2.15133 2.04842 2.08021 2.10260 2.10078 2.07977 2.08788 2.06228 2.13301 2.11164 2.07728 2.09425 2.09436 2.10429 2.08453 2.10204 2.09239 2.08875 2.09792 2.08212 2.10299 2.09500 2.09185 2.09630 2.09926 2.09020 2.09373 2.08898 2.09673 2.09746 2.11316 1.96638 2.20365 1.92380 1.94046 1.82759 1.92341 1.91599 1.93058 -3.01692 1.15102 -0.91455 3.02456 -0.10459 1.00295 -2.22568 1.02024 -1.11799 3.07987 -0.00077 3.14132 -2.44527 0.73451 -0.34215 2.83763 1.76913 -1.33427 -0.04903 -3.10209 3.08070 0.02765 3.10446 -0.02783 -0.02426 3.12663 -3.09198 0.05211 0.01192 -3.12717 3.10079 -0.05916 -0.00285 3.12039 -3.06906 0.06440 -0.01081 3.12264 0.00370 -3.13475 3.13611 -0.00234 -0.00965 3.14016 3.13785 0.00447 0.01331 -3.13139 -3.13443 0.00405 -3.14052 0.00161 0.00714 -3.13392 -0.01072 3.13998 3.12838 -0.00411 -0.00746 3.13628 -3.13047 0.01326 0.00035 -3.13599 3.13281 -0.00352 0.00871 -3.13814 -3.13503 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.011263 0.002484 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.635045e-08 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 19 19 19 5 6 8 19 18 33 18 7 20 21 8 9 13 14 11 12 22 11 12 18 23 24 15 25 16 26 17 27 17 28 29 30 31 32 1.4805 1.3978 1.4037 1.4803 1.4094 0.9944 1.2562 1.5143 1.108 1.1104 1.4342 1.4178 1.416 1.4176 1.4044 1.4079 1.0936 1.4196 1.4162 1.4808 1.094 1.0928 1.4137 1.0973 1.4119 1.0952 1.4134 1.0956 1.4151 1.0957 1.0956 1.107 1.102 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 8 18 1 1 1 7 7 20 1 1 8 5 5 13 2 2 6 6 6 12 11 11 12 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 3 4 2 2 2 30 30 31 1 2 3 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 19 19 19 19 19 19 6 19 33 7 20 21 20 21 21 8 9 9 13 14 14 6 11 11 12 22 22 12 18 18 10 23 23 10 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 4 10 10 30 31 32 31 32 32 118.0338 117.7034 108.1901 108.0859 109.8493 108.1411 110.9604 111.174 108.5848 116.0996 124.1878 119.7087 119.938 120.6733 119.3526 123.2721 117.3575 119.1857 120.4717 120.3664 119.1598 119.6257 118.1604 122.2129 120.9897 119.0153 119.9934 119.9977 120.5662 119.4359 120.4377 119.886 119.6762 120.201 119.2955 120.4951 120.0353 119.8538 120.1088 120.2805 119.7566 119.9628 119.6881 120.1335 120.1777 121.0752 112.6661 126.2587 110.2232 111.1817 104.7098 110.2039 109.7792 110.6169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 19 19 8 8 8 33 33 1 1 20 20 21 21 1 1 9 9 1 1 8 8 5 5 14 14 5 5 13 13 2 2 6 6 6 6 22 22 12 12 18 18 11 11 18 18 11 11 12 12 7 7 25 25 7 7 26 26 13 13 27 27 14 14 28 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 6 6 8 8 19 19 19 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 20 21 8 9 6 11 30 31 32 4 10 13 14 13 14 13 14 2 11 2 11 12 22 12 22 15 25 15 25 16 26 16 26 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 3 4 3 4 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -172.8907 65.9125 -52.4364 173.3372 -5.9455 57.428 -127.5595 58.477 -64.0346 176.4828 -0.0457 179.9831 -140.3377 41.8595 -19.833 162.3642 101.1233 -76.6795 -2.7987 -177.7247 176.5182 1.5922 177.8629 -1.601 -1.3955 179.1406 -177.1465 2.9933 0.6855 -179.1747 177.6529 -3.3948 -0.1627 178.7896 -175.8487 3.6881 -0.6245 178.9123 0.2118 -179.6076 179.6821 -0.1372 -0.5538 179.9138 179.7863 0.2539 0.766 -179.4126 -179.5883 0.233 -179.9447 0.0858 0.4047 -179.5648 -0.6185 179.9068 179.242 -0.2327 -0.4278 179.6927 -179.3674 0.7531 0.0243 -179.6721 179.4977 -0.1986 0.4972 -179.8066 -179.6236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:19,17,15,16,13,14,12,9,11,5,7,10,6,8,18,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s6;s6;;s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s2;s5;s5;s9;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779703 0.000000 6.251600 5.981456 0.000000 6.404074 5.124373 2.272995 0.000000 1.426242 4.105983 6.794638 7.304724 0.000000 1.362247 2.394281 4.927570 5.061243 2.378204 0.000000 2.383900 4.701292 8.201510 8.543483 1.500513 3.595854 0.000000 2.394392 1.362275 4.756268 4.267670 3.618644 1.394787 4.600954 0.000000 2.380993 3.663964 4.067136 4.803623 2.772127 1.394897 4.228767 2.416025 0.000000 4.151833 3.655359 2.341454 2.392445 4.959084 2.789630 6.270105 2.415956 2.416001 0.000000 3.663819 2.381162 3.636326 2.875221 4.749979 2.415789 5.861744 1.394766 2.789713 1.394881 0.000000 3.655153 4.151990 2.672455 3.623288 4.141647 2.415924 5.574486 2.789756 1.394844 1.394924 2.416008 0.000000 3.213191 4.956963 8.623998 8.822723 2.500245 4.222257 1.390433 4.997540 4.913685 6.690266 6.200057 6.132785 0.000000 3.213033 5.511712 9.244044 9.596539 2.500243 4.543406 1.390411 5.541328 5.187778 7.301614 6.858643 6.576386 2.415904 0.000000 4.435969 5.950512 9.997294 10.102098 3.782097 5.527289 2.408383 6.200272 6.291617 8.025344 7.441107 7.517505 1.394865 2.789825 0.000000 4.435650 6.419772 10.536731 10.784373 3.781937 5.776161 2.408174 6.646196 6.507799 8.541532 7.997988 7.883449 2.789567 1.394782 2.416020 0.000000 4.934827 6.612815 10.875204 11.012866 4.281313 6.190213 2.780800 6.931182 6.977639 8.860292 8.254289 8.293443 2.415826 2.415979 1.394826 1.394917 0.000000 5.606084 4.848945 1.361366 1.235394 6.374571 4.243887 7.696723 3.746744 3.746522 1.454257 2.467841 2.467439 8.060461 8.747361 9.392914 9.988477 10.277439 0.000000 3.404556 1.426372 6.704515 5.744988 4.466531 3.232910 4.744416 2.378275 4.466702 4.456359 3.218611 4.965407 4.589460 5.677948 5.422666 6.370169 6.258049 5.562119 0.000000 2.104082 4.415119 6.356717 7.009352 1.098758 2.542222 2.115978 3.744605 2.595302 4.704086 4.674853 3.816901 2.609200 3.328769 3.975792 4.480945 4.737292 6.038663 4.609843 0.000000 2.068460 4.834905 6.927122 7.674987 1.097225 2.876754 2.141370 4.225969 2.919477 5.285720 5.262106 4.284275 3.355410 2.636002 4.512441 4.006319 4.770466 6.660303 5.398671 1.777219 0.000000 2.661392 4.568092 4.658633 5.726491 2.523335 2.179784 4.012932 3.415858 1.085887 3.382413 3.874574 2.126914 4.829283 4.873800 6.191323 6.225993 6.786187 4.593250 5.313803 2.304051 2.338358 0.000000 4.538315 2.607178 4.030354 2.604373 5.701968 3.396335 6.700478 2.147336 3.877133 2.162988 1.087485 3.406404 6.936801 7.679422 8.099028 8.743325 8.930693 2.697678 3.279786 5.649685 6.270469 4.962029 0.000000 4.507592 5.237707 2.352727 3.960333 4.757221 3.383666 6.224931 3.875436 2.128386 2.179423 3.416019 1.086377 6.810303 7.200378 8.205094 8.531534 8.973649 2.725350 6.022782 4.326642 4.731829 2.399815 4.327469 0.000000 3.309675 4.726602 8.028874 8.197047 2.717713 4.007936 2.160469 4.666468 4.622456 6.172342 5.726459 5.690779 1.086607 3.404778 2.147781 3.876124 3.396261 7.466985 4.204921 2.431068 3.699338 4.650944 6.432138 6.359796 0.000000 3.309835 5.719210 9.177607 9.624169 2.717625 4.592241 2.160345 5.657338 5.129041 7.304876 6.938365 6.514861 3.404683 1.086524 3.876302 2.147780 3.396400 8.738192 6.134047 3.678343 2.448368 4.732904 7.793858 7.084886 4.309595 0.000000 5.246524 6.447342 10.478339 10.494395 4.652819 6.214053 3.393393 6.757153 6.980384 8.539904 7.925650 8.116929 2.154157 3.875857 1.086033 3.400196 2.154036 9.848392 5.701209 4.675206 5.458428 6.943934 8.507237 8.806752 2.470919 4.962329 0.000000 5.246321 7.204027 11.379876 11.639775 4.652749 6.604649 3.393264 7.473459 7.324626 9.388538 8.838165 8.712758 3.875678 2.154096 3.400206 1.086111 2.154105 10.840956 7.237552 5.427398 4.703959 6.999002 9.574952 9.342347 4.962230 2.470973 4.297073 0.000000 5.986952 7.508235 11.932810 12.014304 5.367476 7.241142 3.866963 7.920561 8.057258 9.900050 9.247842 9.365292 3.400162 3.400234 2.154141 2.154184 1.086163 11.311165 7.061522 5.801695 5.835717 7.870873 9.877783 10.052087 4.291554 4.291615 2.480946 2.480897 0.000000 4.180151 2.079720 6.339124 5.185658 5.173613 3.720286 5.566072 2.691140 4.753408 4.260442 3.065498 4.974987 5.295432 6.612350 6.158110 7.321321 7.120562 5.154864 1.094575 5.120264 6.113205 5.678992 2.899834 5.989847 4.722796 7.091380 6.313915 8.231521 7.912177 0.000000 2.974021 2.081498 6.954602 6.304205 3.762851 3.077307 3.873112 2.684237 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5.009472 0.000000 4.658590 5.335987 2.417863 4.014691 4.958265 3.446018 6.467504 3.935701 2.177463 2.172799 3.439017 1.092834 7.346581 7.220451 8.729681 8.621880 9.298145 2.759126 6.231085 4.780398 4.612721 2.496527 4.343200 0.000000 3.984263 6.682508 9.389187 10.055346 2.742916 5.057882 2.181115 6.311007 5.287899 7.641034 7.480726 6.652905 1.097268 3.441693 2.176849 3.919157 3.440708 9.065276 6.252784 2.409737 3.326631 4.633654 8.431957 7.101594 0.000000 2.579553 3.987606 8.551019 8.392343 2.748834 3.734009 2.174473 4.282552 4.779354 6.335627 5.592958 5.988694 3.435411 1.095182 3.922219 2.182266 3.446621 7.749950 3.968593 3.789668 3.037373 4.893849 6.229638 6.857040 4.342797 0.000000 5.753786 8.150903 11.713541 12.175323 4.713159 7.047866 3.446236 8.127248 7.538454 9.805784 9.432535 8.939846 2.177374 3.922694 1.095582 3.440375 2.179856 11.270258 7.512346 4.745297 5.248215 6.984301 10.281350 9.474973 2.502362 5.017760 0.000000 4.889427 6.137418 11.059765 10.846842 4.720917 6.170642 3.443702 6.677435 7.196714 8.831485 8.021163 8.463436 3.917599 2.174755 3.439211 1.095670 2.179859 10.247417 5.748013 5.578699 5.076566 7.166474 8.570211 9.300440 5.014790 2.511514 4.347052 0.000000 6.100232 7.940368 12.430172 12.518836 5.447699 7.485879 3.934212 8.279954 8.299590 10.302057 9.659967 9.683605 3.442385 3.444421 2.180172 2.182145 1.095644 11.774405 7.314015 5.938568 5.914862 7.991158 10.346021 10.391873 4.345746 4.352757 2.513073 2.513095 0.000000 3.472757 2.133046 7.000648 6.087404 4.800135 3.436308 5.305588 2.757153 4.609741 4.753545 3.608925 5.161773 6.257240 5.345426 7.116412 6.320188 7.146504 5.861516 1.107015 5.002997 5.569712 5.364413 3.759093 6.184810 6.564185 4.915888 7.964697 6.668098 8.014047 0.000000 2.288525 2.141178 7.556709 6.956358 3.498971 2.935602 3.685987 2.808670 4.292512 5.181296 4.118221 5.244723 4.718587 3.557593 5.484611 4.515059 5.400576 6.521832 1.101972 3.959396 4.321563 4.832492 4.546856 6.276043 5.220959 3.178026 6.410463 4.887863 6.283734 1.811750 0.000000 3.845969 2.056597 8.004191 6.876039 5.186648 4.114489 5.343324 3.337265 5.488385 5.653007 4.322084 6.133623 6.420943 4.901234 7.034169 5.671514 6.706076 6.766294 1.100402 5.717168 5.868825 6.238851 4.304031 7.218421 7.000047 4.282201 7.975206 5.732814 7.457347 1.805771 1.810854 0.000000 7.386215 6.836683 0.994431 2.371931 8.065450 5.997191 9.531373 5.688510 5.177723 3.253943 4.439076 3.770385 10.545395 10.055337 11.897401 11.462781 12.317742 1.962268 7.938876 7.995521 7.762012 5.809630 4.609439 3.383687 10.380251 9.466341 12.705801 11.977480 13.398978 7.730837 8.401199 8.719755 0.000000 1.0126801 0.1468124 0.1323891 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8620 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.82D-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= 207 207 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.425075126451 -879.440329339362 -0.015254212911 -879.623140589998 -0.182811250636 -879.000908232566 0.622232357432 -879.682423975291 -0.681515742724 -879.737663620410 -0.055239645119 -879.739180214457 -0.001516594047 -879.739286084315 -0.000105869858 -879.739316317567 -0.000030233252 -879.739321042981 -0.000004725414 -879.739116559030 0.000204483951 -879.739116798247 -0.000000239217 -879.739116823141 -0.000000024894 -879.739117016306 -0.000000193165 -879.739117038047 -0.000000021741 -879.739117038781 -0.000000000734 -879.739117038858 -0.000000000076 -879.739117038852 0.000000000006 -879.739117039 18 8.768988582406e+02 -4.714789806136e+03 1.628231292714e+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= 983040000 MDV= 697951941 LenX= 697951941 LenY= 697903976 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. -1.26413874e+00 -9.40962852e-01 9.41334639e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 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 -0.007971598 0.033817831 -0.010409621 -0.007068061 0.019306610 -0.031211085 0.002590888 -0.032068407 0.005270184 0.022203706 0.027820216 0.000530290 -0.020094567 -0.019610724 0.008186699 -0.001816910 -0.021115192 0.001256544 0.018742359 -0.008274098 -0.005968654 0.014391357 0.002689169 0.004228424 0.014731141 -0.012443624 0.003508159 0.005128932 -0.006698385 0.001626944 -0.000774898 0.008259434 -0.002131148 -0.011141281 -0.015621798 0.000019770 -0.000127593 0.006026485 0.010979585 -0.006727371 -0.003634607 -0.009934898 -0.002070121 0.006600041 0.010597831 -0.008384040 -0.001713276 -0.009398695 -0.011946600 0.004498162 0.001400137 -0.009142131 0.005777312 -0.002907217 -0.007532826 0.007895847 0.010656828 0.007696899 -0.000554698 0.003928353 0.000344431 -0.007034496 -0.003849474 -0.005603639 -0.002355242 -0.000643733 0.003160997 0.003528353 0.000115896 0.007113254 -0.000567983 0.001361428 0.005897305 -0.000184687 0.004106068 0.003427538 -0.003302979 -0.004772075 -0.001805302 0.003147567 0.005587400 -0.004619924 -0.000866593 -0.004556001 -0.006176628 0.002184965 0.000898718 0.005733252 0.002420343 0.008240424 -0.006510655 -0.003655207 0.006156205 -0.001462337 0.003150359 -0.004370075 0.009814424 0.002579301 0.001496789 0.033817831 0.010005659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.763905123570 -879.763925531276 -0.000020407706 -879.763925489419 0.000000041857 -879.763925614487 -0.000000125068 -879.763925641735 -0.000000027248 -879.763925644578 -0.000000002842 -879.763925644662 -0.000000000085 -879.763925644715 -0.000000000053 -879.763925644717 -0.000000000002 -879.763925645 9 8.755301549907e+02 -4.658220861013e+03 1.600815516428e+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= 983040000 MDV= 697951941 LenX= 697951941 LenY= 697903976 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. (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 O 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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0.75156 0.55449 0.91535 0.79896 0.89692 0.08739 0.24503 0.20140 1.17439 0.81401 0.75256 0.56494 0.92944 0.79152 0.88979 0.09588 0.19272 0.16555 1.17442 0.81415 0.75603 0.51938 0.91898 0.78828 0.89536 0.06759 0.18830 0.09842 1.17442 0.81414 0.75634 0.51992 0.91082 0.79208 0.89951 -0.02119 0.22952 0.14490 1.17443 0.81417 0.75648 0.53066 0.93446 0.78718 0.87848 0.13848 0.19395 0.02829 1.17464 0.81385 0.80587 0.24015 0.92032 0.77500 0.74445 0.14474 0.11265 0.16537 1.17437 0.81432 0.74788 0.69524 0.88500 0.86469 0.87718 0.15495 0.14846 0.16317 0.51420 0.26140 0.51046 0.25815 0.51634 0.23021 0.50576 0.19962 0.51136 0.21543 0.51610 0.25213 0.51268 0.22848 0.51576 0.25440 0.51558 0.25354 0.51552 0.25250 0.51265 0.27259 0.50951 0.22788 0.51392 0.25354 0.47303 0.14456 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 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 -0.282704 -0.287742 -0.446940 -0.254601 -0.426907 0.272371 0.443015 0.203053 -0.306100 0.283866 -0.481442 -0.357981 -0.439551 -0.370788 -0.220904 -0.220459 -0.236579 0.102950 -0.525272 0.224397 0.231395 0.253444 0.294624 0.273210 0.231773 0.258842 0.229846 0.230881 0.231979 0.214765 0.262603 0.232541 0.382415 0.00000 -1.60326607e+00 -7.41008769e-01 1.04626697e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0751 -1.8835 2.6593 5.2178 -107.7058 -104.5050 -110.0540 -9.8831 4.4341 -2.0178 -0.2842 2.9166 -2.6324 -9.8831 4.4341 -2.0178 -85.9195 19.4825 -2.4360 10.6191 -57.9252 34.0257 -26.1401 -7.4076 5.1678 24.9820 -7714.1425 -1019.4303 -470.0401 -474.9264 410.3377 81.3492 161.3847 259.3738 156.4072 -1619.4506 -1494.0497 -261.3001 16.8126 98.4375 41.7570 0 -879.7639256 4.328E-9 9.333E-6 -0.2112995,2.1684016,-1.9571021,-7.347867,3.2966757,-1.5001808 C01 [X(C15H14O4)] -1.6032661 -0.7410088 1.046267 @ 0.000014034 0.000026692 0.000006887 -0.000030792 -0.000010904 -0.000005444 -0.000002180 -0.000002703 0.000002980 -0.000001427 -0.000002377 0.000002363 -0.000016379 -0.000017704 -0.000008315 -0.000008048 0.000000134 -0.000010319 -0.000005610 -0.000013964 0.000039657 0.000023091 0.000002034 0.000000536 -0.000002194 -0.000001351 0.000002241 0.000002333 -0.000003372 0.000003160 -0.000003057 0.000000705 0.000006529 0.000000733 0.000002176 0.000001708 0.000018983 0.000000840 -0.000016859 -0.000008558 0.000007886 -0.000018529 -0.000017238 0.000012784 -0.000010384 0.000019565 0.000002044 -0.000010819 -0.000002937 -0.000005589 0.000018184 0.000003081 -0.000000485 0.000001467 0.000020439 -0.000005074 -0.000006211 -0.000001644 0.000002456 -0.000000092 0.000006342 0.000003051 0.000000655 -0.000001953 -0.000000809 0.000002060 0.000002084 -0.000002017 0.000000262 -0.000002262 -0.000001990 0.000002571 -0.000001588 0.000004598 0.000000375 -0.000000343 0.000000112 0.000000317 0.000000274 0.000003035 -0.000001451 -0.000000700 0.000000494 -0.000002005 -0.000000327 0.000000146 -0.000005065 -0.000002233 -0.000000141 0.000001988 -0.000001693 -0.000002354 -0.000001501 0.000002850 0.000002892 -0.000000666 -0.000002647 -0.000001245 0.000003720 244.15809999999988 AuxInfo=1/0/N:19,17,15,16,13,14,12,9,11,5,7,10,6,8,18,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s6;s6;;s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s2;s5;s5;s9;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226335 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,17,15,16,13,14,12,9,11,5,7,10,6,8,18,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s6;s6;;s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s2;s5;s5;s9;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25421.inp" -scrdir="/scratch/" chk=000226335-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 000226335 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 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 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 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| 0.000111 0.000030 0.045848 0.017729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.318291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.1112579811 218 512 218 68 68 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 0 244.15809999999988 AuxInfo=1/0/N:19,17,15,16,13,14,12,9,11,5,7,10,6,8,18,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s6;s6;;s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s2;s5;s5;s9;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821111 0.000000 6.436054 6.089178 0.000000 6.491664 5.129972 2.322172 0.000000 1.480476 4.294232 7.078323 7.536422 0.000000 1.397839 2.497303 5.056217 5.137676 2.468002 0.000000 2.424242 4.963009 8.550526 8.855173 1.514321 3.730786 0.000000 2.403126 1.403718 4.863581 4.307462 3.759478 1.434246 4.808540 0.000000 2.488275 3.772245 4.188655 4.887217 2.896295 1.417837 4.383925 2.466358 0.000000 4.230309 3.713817 2.405825 2.443654 5.141095 2.834956 6.519915 2.457768 2.445708 0.000000 3.691837 2.398844 3.710938 2.903620 4.911337 2.448203 6.099730 1.404357 2.821949 1.419640 0.000000 3.758204 4.243653 2.780795 3.709723 4.301048 2.452963 5.781659 2.842942 1.407904 1.416186 2.451254 0.000000 3.651071 6.232664 9.553957 10.020206 2.537380 4.899612 1.415958 6.047466 5.370972 7.638717 7.313525 6.775881 0.000000 2.861040 4.766468 9.105978 9.123699 2.548130 4.184887 1.417592 4.953967 5.102076 6.940133 6.298755 6.423788 2.445883 0.000000 4.803161 7.152485 10.908708 11.271237 3.839625 6.133684 2.455971 7.168922 6.720276 8.927252 8.493855 8.128134 1.413734 2.827124 0.000000 4.228496 5.911933 10.516096 10.478378 3.843625 5.574859 2.452897 6.268568 6.504475 8.333718 7.632760 7.834299 2.821946 1.411907 2.445745 0.000000 5.037616 7.017483 11.346036 11.480765 4.352132 6.418742 2.838568 7.266200 7.207130 9.236155 8.636153 8.594056 2.448846 2.451723 1.413447 1.415112 0.000000 5.709059 4.883564 1.409442 1.256237 6.599812 4.315089 7.993575 3.791029 3.817946 1.480831 2.488476 2.536585 9.101675 8.395841 10.401099 9.786022 10.710533 0.000000 2.943271 1.480349 7.170297 6.273111 4.327867 3.122636 4.702397 2.468594 4.469578 4.803395 3.572018 5.159976 5.789640 4.520661 6.581412 5.489262 6.453652 6.010593 0.000000 2.129215 4.852734 7.005239 7.663191 1.108036 2.806687 2.172873 4.161133 2.895882 5.242499 5.189315 4.258334 2.652938 3.449499 4.059468 4.616003 4.863023 6.657283 4.764393 0.000000 2.109144 4.696262 6.780600 7.421707 1.110398 2.685991 2.177354 4.006254 2.766238 5.030022 4.989067 4.078872 3.153262 2.989821 4.388889 4.272697 4.842761 6.425698 5.032172 1.801383 0.000000 2.764477 4.673910 4.818096 5.839686 2.574221 2.184905 4.075937 3.461632 1.093572 3.431443 3.915486 2.162977 4.865471 5.012866 6.253604 6.367072 6.898592 4.696399 5.208134 2.350392 2.301293 0.000000 4.559618 2.597259 4.074476 2.594341 5.873281 3.437818 6.960567 2.158575 3.915936 2.182882 1.093995 3.443367 8.204511 7.015872 9.320656 8.288317 9.360462 2.689342 3.774307 6.196969 5.986800 5.009473 0.000000 4.658590 5.335987 2.417863 4.014691 4.958266 3.446018 6.467505 3.935701 2.177462 2.172799 3.439017 1.092834 7.346581 7.220450 8.729681 8.621880 9.298145 2.759126 6.231086 4.780398 4.612721 2.496527 4.343201 0.000000 3.984263 6.682507 9.389188 10.055346 2.742915 5.057882 2.181115 6.311007 5.287899 7.641034 7.480726 6.652905 1.097268 3.441692 2.176849 3.919156 3.440707 9.065276 6.252784 2.409737 3.326632 4.633654 8.431957 7.101595 0.000000 2.579554 3.987606 8.551020 8.392344 2.748834 3.734009 2.174474 4.282552 4.779355 6.335626 5.592959 5.988694 3.435412 1.095183 3.922219 2.182266 3.446621 7.749950 3.968593 3.789668 3.037373 4.893850 6.229638 6.857041 4.342797 0.000000 5.753786 8.150902 11.713541 12.175323 4.713159 7.047866 3.446236 8.127248 7.538454 9.805783 9.432535 8.939846 2.177374 3.922694 1.095582 3.440375 2.179856 11.270258 7.512345 4.745297 5.248216 6.984301 10.281350 9.474973 2.502361 5.017760 0.000000 4.889428 6.137417 11.059765 10.846842 4.720918 6.170643 3.443702 6.677435 7.196714 8.831485 8.021163 8.463436 3.917600 2.174756 3.439211 1.095670 2.179859 10.247417 5.748012 5.578699 5.076567 7.166475 8.570210 9.300440 5.014790 2.511514 4.347053 0.000000 6.100232 7.940368 12.430172 12.518836 5.447699 7.485879 3.934212 8.279954 8.299590 10.302057 9.659967 9.683605 3.442385 3.444422 2.180171 2.182146 1.095644 11.774405 7.314014 5.938568 5.914862 7.991158 10.346021 10.391873 4.345745 4.352757 2.513072 2.513095 0.000000 3.472757 2.133046 7.000648 6.087403 4.800135 3.436308 5.305589 2.757153 4.609741 4.753544 3.608925 5.161773 6.257240 5.345426 7.116412 6.320188 7.146504 5.861516 1.107016 5.002997 5.569711 5.364413 3.759092 6.184810 6.564185 4.915888 7.964697 6.668098 8.014047 0.000000 2.288526 2.141178 7.556709 6.956358 3.498971 2.935602 3.685988 2.808670 4.292512 5.181295 4.118221 5.244723 4.718587 3.557593 5.484610 4.515059 5.400575 6.521832 1.101972 3.959396 4.321563 4.832492 4.546856 6.276044 5.220959 3.178026 6.410463 4.887863 6.283734 1.811750 0.000000 3.845969 2.056597 8.004191 6.876040 5.186649 4.114489 5.343324 3.337265 5.488385 5.653007 4.322084 6.133623 6.420943 4.901233 7.034169 5.671514 6.706076 6.766294 1.100401 5.717168 5.868824 6.238852 4.304031 7.218421 7.000046 4.282201 7.975206 5.732813 7.457347 1.805771 1.810854 0.000000 7.386215 6.836683 0.994430 2.371930 8.065450 5.997190 9.531373 5.688510 5.177723 3.253943 4.439076 3.770385 10.545395 10.055336 11.897401 11.462781 12.317742 1.962268 7.938876 7.995521 7.762012 5.809630 4.609439 3.383687 10.380251 9.466341 12.705801 11.977480 13.398978 7.730837 8.401199 8.719755 0.000000 C15H14O4 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 0 244.15809999999988 AuxInfo=1/0/N:19,17,15,16,13,14,12,9,11,5,7,10,6,8,18,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s6;s6;;s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s2;s5;s5;s9;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0126800 0.1468124 0.1323891 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= 8620 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.82D-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= 207 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.464316746814 -879.444558893676 0.019757853138 -879.641729442202 -0.197170548526 -879.563727481683 0.078001960520 -879.745308853470 -0.181581371788 -879.761987416666 -0.016678563196 -879.763535805810 -0.001548389143 -879.763887876553 -0.000352070743 -879.763913347974 -0.000025471421 -879.763916077962 -0.000002729988 -879.763974294059 -0.000058216097 -879.763974350710 -0.000000056652 -879.763974504206 -0.000000153495 -879.763974573004 -0.000000068798 -879.763974596281 -0.000000023278 -879.763974596878 -0.000000000597 -879.763974596904 -0.000000000026 -879.763974596941 -0.000000000036 -879.763974597 18 8.755298362249e+02 -4.658220322029e+03 1.600815253226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=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= 1.02D-14 1.00D-09 XBig12= 6.05D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.87D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 8.17D-01 1.30D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.33D-04 2.71D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.03D-07 4.27D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 5.33D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.51D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.463 -9.932 168.691 -10.187 -17.176 95.907 485.280 -6.935 355.816 -24.909 -57.076 165.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2186.700S 2018-01-12T03:02:11.000+01:00 -18.81203 -18.80379 -18.78191 -18.75761 -10.03123 -9.98311 -9.97562 -9.96971 -9.93727 -9.93015 -9.92652 -9.92156 -9.91960 -9.91954 -9.91797 -9.91688 -9.91640 -9.91451 -9.91447 -1.00775 -0.99039 -0.95370 -0.92675 -0.79414 -0.78674 -0.72546 -0.69565 -0.69428 -0.68506 -0.64596 -0.62473 -0.59460 -0.56426 -0.55894 -0.53957 -0.52859 -0.49457 -0.47576 -0.46946 -0.44779 -0.44246 -0.42851 -0.42007 -0.40763 -0.40499 -0.39898 -0.39604 -0.39104 -0.38411 -0.38292 -0.37951 -0.36679 -0.34874 -0.34598 -0.33115 -0.32505 -0.31947 -0.31203 -0.30633 -0.29144 -0.28757 -0.26861 -0.24571 -0.23709 -0.23318 -0.22809 -0.22246 -0.19887 -0.08246 -0.05409 -0.04900 -0.04403 0.00775 0.02616 0.04531 0.05855 0.07548 0.08292 0.08966 0.09883 0.10650 0.11973 0.12509 0.13232 0.13561 0.14546 0.14754 0.14812 0.15590 0.16473 0.16728 0.17200 0.17991 0.18097 0.19345 0.20627 0.21025 0.22044 0.22792 0.23306 0.24454 0.24851 0.25024 0.26040 0.26215 0.27565 0.27648 0.28326 0.29249 0.30161 0.30811 0.31367 0.32784 0.33136 0.33540 0.34013 0.34704 0.35577 0.35844 0.36253 0.36939 0.37085 0.37800 0.38099 0.39387 0.39629 0.40032 0.41104 0.41734 0.42452 0.42539 0.43109 0.43441 0.43955 0.45681 0.45854 0.46954 0.47405 0.48559 0.48875 0.51308 0.53290 0.54062 0.57505 0.59685 0.60316 0.60802 0.61542 0.62152 0.63329 0.64628 0.65478 0.66063 0.67189 0.69101 0.70997 0.72334 0.76926 0.77333 0.80635 0.82138 0.83431 0.84043 0.85180 0.86446 0.89722 0.89940 0.90280 0.91854 0.92519 0.93590 0.95666 0.95953 0.97465 0.99915 1.01037 1.03121 1.03929 1.06979 1.08019 1.09324 1.11144 1.12398 1.14098 1.16018 1.17061 1.18736 1.22992 1.23481 1.27554 1.32068 1.32787 1.34439 1.44944 1.47755 1.58474 1.72656 1.73734 1.80300 22.24615 22.32167 22.47140 22.50713 22.52516 22.54446 22.55418 22.58773 22.59858 22.64273 22.64888 22.67045 22.71601 22.76599 22.77520 41.46575 41.54963 41.55150 41.55755 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 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 -0.282710 -0.287681 -0.446957 -0.254611 -0.426967 0.272528 0.442815 0.202931 -0.306286 0.283955 -0.481402 -0.357944 -0.439581 -0.370686 -0.220886 -0.220501 -0.236535 0.102984 -0.525314 0.224403 0.231400 0.253454 0.294615 0.273179 0.231787 0.258896 0.229846 0.230922 0.231970 0.214768 0.262672 0.232527 0.382410 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 O C C C C C C C C C C C C C C C -0.282710 -0.287681 -0.064547 -0.254611 0.028836 0.272528 0.442815 0.202931 -0.052832 0.283955 -0.186787 -0.084765 -0.207794 -0.111791 0.008959 0.010421 -0.004565 0.102984 0.184653 0.00000 -1.64487504e+00 -1.09988481e+00 5.47217690e-01 2.86463337e+02 -9.93245534e+00 1.68690587e+02 -1.01872765e+01 -1.71758640e+01 9.59069399e+01 -2.8306 -0.0007 -0.0005 0.0004 4.9764 9.5931 23.0824 24.3679 49.2064 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 23.0492 24.3259 49.1961 61.3725 76.4059 89.9217 125.5080 136.7684 142.6539 169.7683 200.4511 204.1139 263.0384 285.3263 330.2632 346.9604 391.6724 402.4494 415.3106 468.7524 485.8491 515.5791 542.6566 562.6000 579.3853 606.3893 616.2396 621.5575 687.0964 702.6941 720.2486 740.6288 750.4002 760.9950 821.2436 829.2488 855.3236 857.2183 917.2759 931.8336 953.3111 957.6251 971.0389 980.7373 990.1283 997.9027 1008.6518 1027.6550 1036.9344 1087.7302 1105.0672 1112.3621 1148.3646 1157.9290 1173.7678 1187.6036 1192.6468 1200.5950 1224.8773 1240.9538 1261.3805 1318.6230 1322.5425 1355.8998 1383.3306 1391.6441 1409.5936 1440.6330 1442.6862 1458.0780 1471.2301 1482.7559 1486.1419 1494.5416 1570.6048 1596.4843 1611.0516 1618.2907 1643.3288 2952.3240 2978.3767 3016.2144 3087.0560 3118.0977 3129.9149 3129.9788 3142.7684 3155.0552 3159.0019 3167.6441 3172.0816 3184.1841 3533.6202 5.8148 3.9296 5.7110 8.1996 3.1602 2.8415 4.8436 5.8984 1.7121 3.2960 4.4647 3.7128 3.2910 4.0596 6.6707 4.6740 4.2634 2.8447 8.1956 3.3074 3.4501 5.6342 2.2450 5.2373 3.7209 3.7721 3.0758 3.3470 5.9893 2.1357 4.5094 1.9676 3.5046 3.4640 1.5533 3.7286 4.5863 1.3802 1.3680 1.4930 7.3164 1.3660 7.2719 1.3926 6.0498 1.3818 1.6549 2.1570 2.5856 1.5550 2.1261 1.2367 1.5877 1.4165 1.0551 1.1752 1.8751 1.1822 2.0412 2.3147 1.9455 1.3575 2.4142 1.6450 6.5545 3.6324 2.8541 1.8627 1.7024 1.0630 1.2265 1.0560 2.4166 2.3138 8.1776 6.1472 6.5790 6.0810 8.4852 1.0571 1.0343 1.1046 1.0980 1.0877 1.1026 1.0884 1.0917 1.0959 1.0879 1.1014 1.0922 1.0961 1.0641 0.0018 0.0014 0.0081 0.0182 0.0109 0.0135 0.0450 0.0650 0.0205 0.0560 0.1057 0.0911 0.1342 0.1947 0.4287 0.3315 0.3853 0.2715 0.8329 0.4282 0.4798 0.8824 0.3895 0.9767 0.7359 0.8172 0.6882 0.7618 1.6659 0.6213 1.3783 0.6359 1.1627 1.1819 0.6172 1.5107 1.9769 0.5976 0.6782 0.7638 3.9176 0.7381 4.0399 0.7892 3.4944 0.8107 0.9920 1.3421 1.6380 1.0840 1.5298 0.9016 1.2336 1.1190 0.8564 0.9766 1.5715 1.0040 1.8043 2.1002 1.8237 1.3907 2.4880 1.7819 7.3900 4.1447 3.3412 2.2777 2.0876 1.3315 1.5642 1.3679 3.1447 3.0451 11.8852 9.2311 10.0608 9.3830 13.5009 5.4287 5.4058 5.9209 6.1650 6.2305 6.3641 6.2825 6.3532 6.4277 6.3965 6.5113 6.4749 6.5478 7.8285 0.0844 1.0050 0.1259 1.0641 6.7103 1.0218 3.8762 2.7444 0.0468 3.1607 0.1771 2.0469 3.9252 6.9604 3.4260 3.8238 3.1712 0.9191 1.4339 3.9726 18.7510 6.2393 48.3099 29.5247 28.5486 36.7415 28.8054 35.2579 8.5439 34.4882 37.3726 44.9328 44.4362 24.4161 34.9675 8.7930 9.7152 2.4453 12.6751 23.4398 206.7095 0.8026 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