Gaussian 09 GINC-KIMIK2120 CBGUSER 000114829 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:11,12,17,18,16,13,14,6,7,19,15,9,8,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:31OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s14;s13s15;s11;s12;s4s17s18;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14597.inp" -scrdir="/scratch/" chk=000114829.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000114829 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 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 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 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 5 10 8 15 30 19 31 6 7 20 8 21 22 11 12 9 10 13 14 17 23 18 24 16 25 15 26 16 27 19 28 19 29 1.4361 1.3709 1.2252 1.3614 0.9727 1.361 0.9727 1.5275 1.5141 1.1001 1.5066 1.0959 1.0958 1.3945 1.3945 1.4774 1.398 1.397 1.3954 1.3948 1.0867 1.3949 1.0865 1.3953 1.0863 1.3953 1.0872 1.3952 1.0869 1.3949 1.0866 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 1 1 1 6 6 7 5 5 5 8 8 21 5 5 11 2 2 6 8 8 10 1 1 9 7 7 17 7 7 18 9 9 16 10 10 15 3 3 14 13 13 15 11 11 19 12 12 19 4 4 17 1 3 4 5 5 5 5 5 5 6 6 6 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 10 30 31 6 7 20 7 20 20 8 21 22 21 22 22 11 12 12 6 9 9 10 13 13 9 14 14 17 23 23 18 24 24 16 25 25 15 26 26 14 16 16 15 27 27 19 28 28 19 29 29 17 18 18 112.927 108.9113 108.8951 111.0232 108.4406 107.6255 111.1296 109.6273 108.9015 109.0672 110.3545 112.7337 108.8811 106.7899 108.8912 119.9595 119.9934 120.047 122.5095 121.4652 115.9472 119.136 120.4855 120.3454 123.4573 116.7284 119.7996 119.9805 120.8949 119.1246 119.976 121.1552 118.8649 119.5715 121.3624 119.0629 119.9306 120.1629 119.9034 119.9413 119.9249 120.1338 120.1985 119.1775 120.6219 119.999 119.6691 120.332 119.9984 119.2879 120.7135 119.99 120.0109 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 10 5 5 30 30 31 31 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 5 5 21 21 22 22 5 5 12 12 5 5 11 11 2 2 6 6 8 8 13 13 8 8 10 10 1 1 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 3 3 14 14 11 11 28 28 12 12 29 29 1 1 1 1 1 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 10 10 15 15 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 6 7 20 9 14 14 16 17 18 8 21 22 8 21 22 8 21 22 11 12 11 12 11 12 2 9 2 9 2 9 17 23 17 23 18 24 18 24 10 13 10 13 1 14 1 14 16 25 16 25 15 26 15 26 19 28 19 28 19 29 19 29 15 27 15 27 3 16 3 16 13 27 13 27 4 18 4 18 4 17 4 17 56.0595 178.4198 -63.9195 -25.2259 156.1756 -179.9683 -0.0466 -179.9965 -0.0273 -58.9101 -178.476 59.5273 -179.6962 60.738 -61.2588 59.8705 -59.6954 178.3078 116.7416 -63.3062 -120.963 58.9892 -0.1015 179.8507 -151.5871 31.5868 -31.1124 152.0615 86.3144 -90.5118 179.9587 -0.0313 0.0065 -179.9835 -179.9576 0.7642 -0.0055 -179.2837 -179.3676 -1.4529 -2.5056 175.4091 -2.2679 176.2897 179.8144 -1.628 -177.2353 2.1138 0.6541 -179.9968 -179.8029 -0.4518 1.5445 -179.1044 0.0004 179.9871 179.9905 -0.0228 -0.0024 -179.8344 179.2923 -0.5397 0.401 179.8841 -178.9631 0.5199 179.424 -0.4975 0.0713 -179.8503 179.5984 0.1228 -0.4801 -179.9556 179.9609 -0.0083 -0.0258 -179.9949 -179.9598 0.0093 -0.1303 179.8388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8315 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.05D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00714 0.01061 0.01499 0.01705 0.01783 0.02105 0.02139 0.02139 0.02146 0.02149 0.02152 0.02152 0.02155 0.02157 0.02158 0.02159 0.02163 0.02165 0.02166 0.02196 0.02205 0.02251 0.02961 0.04224 0.04278 0.05055 0.05859 0.08566 0.09269 0.10565 0.14301 0.15764 0.15965 0.15999 0.15999 0.16001 0.16004 0.16037 0.16102 0.16968 0.18792 0.20496 0.21353 0.22054 0.22622 0.23265 0.23777 0.24043 0.24623 0.24856 0.24999 0.25192 0.25358 0.26908 0.29113 0.30669 0.32085 0.33705 0.34080 0.34159 0.34363 0.35140 0.35170 0.35195 0.35209 0.35217 0.35232 0.35551 0.40379 0.41984 0.42294 0.42507 0.43858 0.45584 0.46308 0.46401 0.46461 0.46556 0.47054 0.47462 0.48840 0.52254 0.52705 0.52833 0.53258 0.89146 RFO step: Lambda=-2.71852850D-08. 1 2 0.00022692 0.00000006 0.00000016 0.00000015 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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.84275 2.64158 2.39540 2.64387 1.87013 2.65465 1.86963 2.91566 2.85763 2.09778 2.89616 2.08509 2.09573 2.67763 2.67656 2.79580 2.70593 2.68529 2.66245 2.66239 2.07270 2.66362 2.06937 2.64625 2.06954 2.66201 2.06397 2.69417 2.07282 2.67087 2.06669 2.67820 2.07473 2.01166 1.93908 1.93734 1.91165 1.87149 1.86073 1.98658 1.90547 1.92353 1.94991 1.92799 1.90640 1.90998 1.89520 1.87243 2.10096 2.10808 2.07357 2.12492 2.15400 2.00333 2.10691 2.10776 2.06597 2.13971 2.03084 2.11261 2.11410 2.09041 2.07867 2.10744 2.08607 2.08922 2.11928 2.04861 2.11512 2.07606 2.10435 2.10262 2.03312 2.13211 2.11791 2.07422 2.10674 2.10218 2.08290 2.12279 2.07745 2.08767 2.09557 2.09994 2.03824 2.14436 2.10057 0.86448 3.02808 -1.19506 -0.33037 2.81787 -3.12433 0.00722 -3.13339 0.00131 -0.99607 -3.12659 1.10103 -3.09063 1.06203 -0.99353 1.03535 -1.09517 3.13245 2.35371 -0.82473 -1.81241 1.29234 0.33496 -2.84348 -2.58433 0.60205 -0.44349 2.74289 1.59520 -1.50160 3.09156 -0.05104 -0.01391 3.12667 -3.10245 0.07170 0.00286 -3.10616 3.12877 -0.09065 -0.05845 3.00531 -0.09574 3.03889 3.12185 -0.02669 -3.04776 0.07325 0.01779 3.13880 -3.13361 -0.01090 0.01452 3.13723 0.01218 -3.14010 -3.12841 0.00249 0.00964 -3.12855 3.11862 -0.01958 0.00290 3.13435 -3.11733 0.01411 3.13867 0.00703 0.01593 -3.11571 3.13638 0.00491 -0.01573 3.13598 3.13553 0.00065 0.00435 -3.13054 3.13728 -0.01144 -0.00772 3.12674 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00011 0.00005 0.00005 0.00000 0.00007 0.00000 0.00002 -0.00004 -0.00001 -0.00008 -0.00001 0.00000 0.00004 -0.00005 -0.00010 -0.00001 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00004 -0.00003 -0.00006 -0.00002 -0.00003 0.00012 -0.00006 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00000 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0.00003 0.00002 -0.00004 0.00002 0.00000 0.00008 -0.00008 -0.00006 -0.00002 0.00008 -0.00005 -0.00002 0.00007 0.00027 0.00022 0.00026 -0.00044 -0.00052 -0.00033 -0.00013 -0.00018 -0.00010 0.00021 0.00023 0.00028 0.00022 0.00023 0.00028 0.00028 0.00029 0.00035 0.00030 0.00029 0.00031 0.00030 0.00023 0.00021 -0.00054 -0.00053 -0.00054 -0.00053 -0.00061 -0.00060 0.00011 0.00002 0.00013 0.00003 -0.00005 -0.00008 -0.00006 -0.00010 0.00040 0.00044 0.00039 0.00042 0.00010 0.00019 0.00006 0.00015 -0.00012 -0.00010 -0.00009 -0.00007 0.00001 0.00007 -0.00007 -0.00002 -0.00010 -0.00001 0.00000 0.00009 -0.00003 0.00003 0.00000 0.00006 -0.00005 0.00000 -0.00007 -0.00002 0.00013 -0.00007 0.00007 -0.00013 -0.00008 -0.00014 0.00013 0.00008 0.00008 0.00000 -0.00001 -0.00009 -0.00002 0.00006 -0.00007 0.00000 2.84262 2.64173 2.39548 2.64392 1.87012 2.65477 1.86963 2.91571 2.85769 2.09777 2.89601 2.08509 2.09572 2.67766 2.67650 2.79577 2.70590 2.68530 2.66240 2.66234 2.07269 2.66368 2.06936 2.64626 2.06953 2.66203 2.06396 2.69411 2.07283 2.67090 2.06669 2.67811 2.07471 2.01160 1.93904 1.93726 1.91167 1.87151 1.86079 1.98652 1.90544 1.92354 1.94996 1.92799 1.90642 1.90994 1.89522 1.87238 2.10100 2.10800 2.07361 2.12486 2.15392 2.00348 2.10688 2.10779 2.06597 2.13966 2.03083 2.11268 2.11406 2.09036 2.07877 2.10744 2.08610 2.08918 2.11923 2.04859 2.11518 2.07600 2.10448 2.10255 2.03313 2.13207 2.11794 2.07424 2.10670 2.10220 2.08290 2.12287 2.07737 2.08761 2.09556 2.10002 2.03819 2.14434 2.10064 0.86475 3.02830 -1.19479 -0.33081 2.81734 -3.12466 0.00710 -3.13357 0.00121 -0.99586 -3.12637 1.10131 -3.09042 1.06226 -0.99325 1.03563 -1.09488 3.13280 2.35401 -0.82444 -1.81210 1.29263 0.33519 -2.84327 -2.58487 0.60152 -0.44403 2.74236 1.59459 -1.50220 3.09167 -0.05102 -0.01378 3.12671 -3.10250 0.07162 0.00280 -3.10626 3.12917 -0.09021 -0.05806 3.00574 -0.09565 3.03908 3.12191 -0.02654 -3.04789 0.07315 0.01770 3.13873 -3.13360 -0.01083 0.01444 3.13722 0.01208 -3.14011 -3.12842 0.00258 0.00961 -3.12852 3.11862 -0.01952 0.00285 3.13435 -3.11740 0.01410 3.13880 0.00696 0.01601 -3.11584 3.13630 0.00477 -0.01560 3.13606 3.13561 0.00065 0.00433 -3.13062 3.13727 -0.01138 -0.00780 3.12675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001306 0.000227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.976440e-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 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 5 10 8 15 30 19 31 6 7 20 8 21 22 11 12 9 10 13 14 17 23 18 24 16 25 15 26 16 27 19 28 19 29 1.5043 1.3979 1.2676 1.3991 0.9896 1.4048 0.9894 1.5429 1.5122 1.1101 1.5326 1.1034 1.109 1.4169 1.4164 1.4795 1.4319 1.421 1.4089 1.4089 1.0968 1.4095 1.0951 1.4003 1.0952 1.4087 1.0922 1.4257 1.0969 1.4134 1.0936 1.4172 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 19 1 1 1 6 6 7 5 5 5 8 8 21 5 5 11 2 2 6 8 8 10 1 1 9 7 7 17 7 7 18 9 9 16 10 10 15 3 3 14 13 13 15 11 11 19 12 12 19 4 4 17 1 3 4 5 5 5 5 5 5 6 6 6 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 10 30 31 6 7 20 7 20 20 8 21 22 21 22 22 11 12 12 6 9 9 10 13 13 9 14 14 17 23 23 18 24 24 16 25 25 15 26 26 14 16 16 15 27 27 19 28 28 19 29 29 17 18 18 115.2594 111.1008 111.0014 109.5293 107.2287 106.6121 113.8226 109.1757 110.2104 111.7218 110.4656 109.2289 109.4335 108.5871 107.2823 120.3762 120.7843 118.8066 121.7492 123.4154 114.7823 120.7171 120.7658 118.3714 122.5966 116.3586 121.0437 121.1292 119.7719 119.0989 120.7473 119.5232 119.7034 121.4256 117.3764 121.1872 118.9498 120.5702 120.4711 116.4894 122.1609 121.3471 118.844 120.7074 120.4461 119.3416 121.6268 119.0289 119.6147 120.0675 120.3175 116.7825 122.8628 120.3536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 10 10 5 5 30 30 31 31 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 5 5 21 21 22 22 5 5 12 12 5 5 11 11 2 2 6 6 8 8 13 13 8 8 10 10 1 1 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 3 3 14 14 11 11 28 28 12 12 29 1 1 1 1 1 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 10 10 15 15 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 6 7 20 9 14 14 16 17 18 8 21 22 8 21 22 8 21 22 11 12 11 12 11 12 2 9 2 9 2 9 17 23 17 23 18 24 18 24 10 13 10 13 1 14 1 14 16 25 16 25 15 26 15 26 19 28 19 28 19 29 19 29 15 27 15 27 3 16 3 16 13 27 13 27 4 18 4 18 4 17 4 49.5311 173.496 -68.4717 -18.929 161.452 -179.0109 0.4139 -179.5302 0.0749 -57.0708 -179.1406 63.0842 -177.0801 60.8501 -56.9251 59.3212 -62.7486 179.4762 134.8575 -47.2535 -103.8433 74.0456 19.1919 -162.9192 -148.0711 34.4951 -25.4102 157.156 91.3983 -86.0355 177.1331 -2.9245 -0.7971 179.1453 -177.7574 4.1083 0.1641 -177.9701 179.2655 -5.1939 -3.3488 172.1917 -5.4858 174.1158 178.869 -1.5295 -174.624 4.1969 1.019 179.84 -179.5429 -0.6244 0.8318 179.7502 0.6979 -179.9145 -179.2449 0.1427 0.5526 -179.2525 178.6835 -1.1216 0.1661 179.5848 -178.61 0.8087 179.8325 0.4027 0.9129 -178.5169 179.7016 0.2813 -0.9013 179.6784 179.6526 0.0371 0.249 -179.3666 179.753 -0.6556 -0.4424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:11,12,17,18,16,13,14,6,7,19,15,9,8,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:31OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s14;s13s15;s11;s12;s4s17s18;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102398 0.000000 4.741833 6.358527 0.000000 6.268802 8.723329 10.764218 0.000000 1.436124 3.587863 5.929355 5.664171 0.000000 2.443278 2.398954 6.414076 6.375880 1.527488 0.000000 2.393875 4.846760 7.102406 4.150060 1.514111 2.508619 0.000000 2.877290 1.225173 5.624115 7.841012 2.471165 1.506606 3.824387 0.000000 2.438682 2.360787 4.147956 8.355356 2.759482 2.529881 4.237505 1.477379 0.000000 1.370915 3.600237 3.658658 7.628185 2.340040 2.820987 3.644353 2.479590 1.398029 0.000000 3.449388 5.759944 7.919562 3.658327 2.519154 3.589566 1.394530 4.823178 5.239384 4.641530 0.000000 2.990184 5.438127 7.631923 3.658636 2.519530 3.056679 1.394468 4.452751 4.896931 4.266735 2.415916 0.000000 3.700948 2.830240 3.660520 9.746837 4.135516 3.825178 5.625043 2.495691 1.397023 2.424788 6.576834 6.277630 0.000000 2.355297 4.772910 2.386701 8.473881 3.586371 4.211989 4.725671 3.761772 2.416759 1.395428 5.618404 5.274292 2.797521 0.000000 3.640994 5.019977 1.361384 9.845642 4.723812 5.093339 5.997911 4.262912 2.786578 2.415985 6.879630 6.572556 2.419075 1.395288 0.000000 4.161402 4.222666 2.386423 10.416010 4.941541 4.938476 6.372372 3.770694 2.413008 2.791974 7.289427 6.998613 1.395326 2.418255 1.395194 0.000000 4.613155 6.996886 9.100026 2.386608 3.802510 4.746846 2.415366 6.091849 6.555903 5.893909 1.394768 2.789730 7.915171 6.804142 8.119105 8.605399 0.000000 4.280723 6.734499 8.850911 2.386913 3.802816 4.357891 2.415351 5.803040 6.285662 5.603584 2.789657 1.394877 7.668442 6.522956 7.860678 8.360566 2.416004 0.000000 4.949193 7.419282 9.519468 1.361031 4.303140 5.058286 2.789029 6.505194 7.000694 6.298149 2.415873 2.416013 8.392013 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5.045941 3.091462 1.781686 0.000000 3.953368 5.592949 8.358394 4.564431 2.749536 3.693246 2.180402 4.809644 5.359197 5.005635 1.096825 3.435214 6.671391 6.087221 7.254166 7.519664 2.165865 3.916678 3.426404 2.403017 3.444366 4.365381 0.000000 2.642613 5.525017 6.836684 4.643628 2.752975 3.252415 2.175751 4.429763 4.567566 3.789339 3.431801 1.095062 5.866885 4.606197 5.880891 6.437378 3.922862 2.171538 3.435376 3.792929 3.893300 2.715490 4.341407 0.000000 4.631023 2.573840 4.642747 10.546912 4.877979 4.205203 6.356802 2.699202 2.156338 3.430717 7.321745 7.013386 1.095156 3.928892 3.439025 2.179130 8.671640 8.411859 9.149856 4.866704 4.822099 4.615649 7.166044 6.593077 0.000000 2.603838 5.846891 2.605236 8.356081 4.060082 4.872940 4.872849 4.704979 3.464409 2.177891 5.953940 5.045272 3.926329 1.092207 2.176626 3.460206 6.988116 6.218911 7.098570 4.304646 5.908888 5.022392 6.203443 4.532117 5.021041 0.000000 5.325556 4.984715 2.736681 11.705255 6.161412 5.975926 7.576337 4.694397 3.456030 3.929223 8.633447 8.070685 2.175514 3.461859 2.195594 1.096891 9.952262 9.462620 10.319326 6.147672 6.826271 6.273182 8.548722 7.499693 2.527623 4.362700 0.000000 5.738015 7.750217 10.309229 2.594211 4.730263 5.593713 3.459461 6.963430 7.556115 7.020207 2.190195 3.921507 8.938638 8.002442 9.304616 9.735584 1.093646 3.438862 2.166513 4.751759 5.272815 5.895696 2.515923 5.016260 9.478194 7.891239 10.804510 0.000000 4.915046 7.693027 9.104339 2.743585 4.722965 5.305064 3.449629 6.697258 7.005185 6.198878 3.917758 2.177800 8.343114 6.928689 8.264562 8.912691 3.451103 1.097898 2.187432 5.576056 5.571067 4.796136 5.014468 2.502278 9.041328 6.643583 9.981532 4.343837 0.000000 5.603167 6.806244 0.989629 11.838236 6.828192 7.092924 8.023841 6.158826 4.700683 4.405819 9.103425 8.328456 3.917489 3.232898 1.983353 2.530206 10.301002 9.612953 10.526750 6.866822 8.086211 7.296533 9.137160 7.697828 4.665355 3.578353 2.370662 11.173036 10.015499 0.000000 6.709899 9.303023 11.098912 0.989365 6.207295 6.895189 4.712607 8.390647 8.850540 8.083148 4.418450 3.940089 10.248703 8.869787 10.251382 10.892619 3.243106 2.542434 1.987073 6.795630 6.864194 6.601558 5.372658 4.664287 10.904031 8.542140 11.983800 3.566872 2.384819 12.033256 0.000000 0.8457009 0.1727563 0.1509396 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8277 LenP2D= 27226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -878.247725386770 -878.281924660742 -0.034199273973 -878.468123271256 -0.186198610514 -878.491166796630 -0.023043525373 -878.562530510259 -0.071363713629 -878.564487610193 -0.001957099935 -878.564778207675 -0.000290597482 -878.564857567782 -0.000079360108 -878.564863215051 -0.000005647269 -878.564906797730 -0.000043582678 -878.564906902359 -0.000000104629 -878.564907064394 -0.000000162035 -878.564907197244 -0.000000132850 -878.564907216842 -0.000000019598 -878.564907217985 -0.000000001143 -878.564907218001 -0.000000000016 -878.564907218019 -0.000000000017 -878.564907218 17 8.757270494765e+02 -4.703787852952e+03 1.623730162920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65229864e-01 -5.30403410e-01 -4.34731122e-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 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 -0.001133706 -0.020310333 -0.009403455 0.020018854 0.059326872 0.002975637 -0.001122262 -0.027531987 -0.001258332 -0.027681868 -0.005886248 0.013169431 -0.033856878 0.015937602 0.001799066 0.004465208 0.000834294 0.008124807 0.023859571 0.002061008 0.005250271 -0.003582431 -0.036658182 -0.003691188 -0.014375536 0.021971781 0.003469779 0.016784359 -0.019755704 -0.004446979 -0.004041858 -0.000915974 0.003670725 -0.003147638 -0.000675468 -0.009447194 0.014896619 -0.007173554 0.000757409 -0.003898371 -0.017238767 -0.001349587 -0.012744835 0.008267597 -0.001393581 0.008452173 0.021954204 0.001376731 -0.007153757 -0.000752951 0.015714916 0.009282210 0.001776526 -0.011105224 0.013089346 0.002867494 0.000933363 0.002239544 0.002716545 0.006648998 -0.003602167 0.003528829 -0.000462795 -0.005582872 -0.002452069 -0.006152443 0.003433869 0.000219297 0.005160304 0.004788222 0.000377538 -0.003650922 -0.003107062 0.006851182 0.000050360 -0.002098049 -0.003586482 0.000221064 0.008068465 -0.000244300 0.000477058 -0.005502974 -0.001195252 0.002324461 -0.004264431 -0.001060981 -0.007236950 0.016532724 -0.001166015 0.000938470 -0.009014468 -0.002086505 -0.013464202 0.059326872 0.012375157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.583748666433 -878.583798927893 -0.000050261460 -878.583798322473 0.000000605420 -878.583799223974 -0.000000901501 -878.583799276239 -0.000000052265 -878.583799301505 -0.000000025265 -878.583799302702 -0.000000001197 -878.583799302800 -0.000000000098 -878.583799302786 0.000000000015 -878.583799303 9 8.744136253769e+02 -4.658857501270e+03 1.602153029149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811620 -18.803565 -18.800934 -18.749353 -9.990990 -9.988124 -9.984011 -9.979112 -9.977986 -9.925187 -9.921996 -9.921156 -9.920504 -9.919317 -9.919033 -9.918001 -9.914376 -9.914208 -9.912764 -0.990805 -0.982128 -0.978738 -0.942767 -0.795854 -0.787258 -0.740436 -0.707609 -0.692807 -0.689803 -0.674085 -0.610067 -0.593164 -0.574565 -0.564939 -0.543464 -0.514153 -0.505427 -0.497773 -0.469404 -0.463641 -0.437984 -0.428933 -0.421028 -0.404357 -0.401537 -0.393817 -0.387305 -0.383227 -0.379361 -0.373104 -0.364396 -0.355974 -0.348903 -0.347792 -0.335201 -0.325650 -0.318431 -0.310022 -0.303119 -0.295012 -0.288539 -0.275392 -0.238279 -0.219728 -0.210504 -0.208631 -0.197330 -0.092055 -0.049988 -0.047217 -0.039066 -0.002810 0.018632 0.025228 0.047460 0.076194 0.086432 0.090296 0.093258 0.102814 0.114094 0.129868 0.132426 0.140365 0.145148 0.146814 0.154054 0.159822 0.161919 0.172855 0.178888 0.182020 0.196988 0.211085 0.218270 0.221872 0.233811 0.244323 0.254866 0.261044 0.269953 0.277291 0.288638 0.292387 0.296549 0.303911 0.306849 0.309434 0.322235 0.328619 0.332533 0.338741 0.343739 0.346820 0.350049 0.360434 0.365277 0.367551 0.381999 0.385392 0.389164 0.395695 0.400034 0.401317 0.410164 0.414354 0.420668 0.423209 0.430339 0.440295 0.451661 0.458381 0.472813 0.483906 0.486296 0.495414 0.504554 0.518907 0.533713 0.536466 0.569422 0.580096 0.606169 0.610192 0.617424 0.630120 0.642732 0.655192 0.674278 0.677751 0.693749 0.695430 0.706779 0.710063 0.725674 0.747218 0.768379 0.799631 0.823647 0.846061 0.850981 0.863939 0.874321 0.880679 0.902114 0.911087 0.929354 0.940574 0.948935 0.957809 0.970093 0.990106 1.000027 1.037902 1.042368 1.049138 1.052999 1.069531 1.106297 1.132138 1.162826 1.172837 1.177463 1.190108 1.222345 1.289653 1.318804 1.354301 1.388956 1.431592 1.461292 1.665639 1.696203 1.710553 1.825640 22.249252 22.343473 22.480307 22.510886 22.549896 22.564390 22.565933 22.590171 22.649723 22.651931 22.676869 22.691802 22.699194 22.765945 22.770194 41.496469 41.510135 41.548409 41.572032 29.116730 29.115692 29.116910 29.117275 15.957373 15.955858 15.955043 15.958588 15.957437 15.954441 15.954514 15.953980 15.952303 15.954527 15.954993 15.954692 15.952881 15.954147 15.954599 2.582776 2.482826 2.583010 2.628441 1.553549 1.602498 1.627067 1.761230 1.675015 1.613216 1.758731 1.673206 1.770230 1.449685 1.556704 1.704758 1.861411 1.352204 1.519793 1.370653 1.369526 1.583997 1.596369 1.444971 1.317275 1.328323 1.344833 1.198026 1.493696 1.361496 1.480725 1.351302 2.219461 1.642410 1.679656 1.851479 1.589532 2.053444 1.662513 1.754599 1.622166 1.981637 1.693613 1.142127 1.698835 1.781906 1.899331 2.144579 1.895975 1.412014 1.541770 1.723566 1.857512 1.517303 1.473303 2.279104 1.370166 1.580000 1.565425 1.487242 1.337737 1.678439 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13238 0.85927 0.94666 0.92923 0.99093 1.17136 1.25369 0.19891 0.36448 0.42896 1.13254 0.85915 0.97620 0.86483 1.30637 1.08801 0.96961 0.42227 0.24643 0.35446 1.13231 0.85943 0.95006 0.89780 1.01581 1.13551 1.30266 0.21745 0.38661 0.52224 1.13231 0.85944 0.94896 0.89863 1.05724 1.28646 1.11024 0.32275 0.50173 0.31183 1.17446 0.81390 0.74131 0.65578 0.84894 0.77867 0.91553 0.06925 0.04063 0.18589 1.17424 0.81408 0.72534 0.65648 0.88245 0.88943 0.92156 0.12118 0.13439 0.22079 1.17432 0.81396 0.75085 0.40365 0.88841 0.81399 0.90689 -0.16428 0.17109 -0.27837 1.17461 0.81381 0.78748 0.33665 0.91641 0.87251 0.67984 0.10707 0.06071 0.17296 1.17425 0.81393 0.74438 0.42908 0.91502 0.88934 0.84256 -0.11009 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0.48435 0.15981 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 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 -0.275870 -0.219879 -0.419881 -0.429596 -0.224352 -0.539928 0.519485 0.077963 0.192038 0.269740 -0.436908 -0.346042 -0.344396 -0.511334 0.332965 -0.414100 -0.343710 -0.388802 0.282979 0.238928 0.260663 0.254967 0.236168 0.250598 0.276981 0.281282 0.227625 0.253917 0.221124 0.361541 0.355835 0.00000 2.29568797e-01 -8.13967306e-01 -5.58089111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5835 -2.0689 -1.4185 2.5755 -83.4634 -126.6273 -101.9614 -5.5654 8.4306 2.5933 20.5540 -22.6099 2.0560 -5.5654 8.4306 2.5933 186.9166 -45.5835 -2.6519 -28.9204 -60.1677 -67.2976 -45.1307 -2.3857 -8.4476 -23.3867 -5906.3536 -1539.5184 -363.7750 -108.9815 384.4563 -54.9679 -114.9572 33.2983 -77.7487 -1437.1348 -1119.4738 -284.8923 83.2502 20.2194 31.9386 0 -878.5837993 9.597E-9 2.136E-5 15.281359,-16.8099192,1.5285602,-4.1377136,6.2679697,1.928048 C01 [X(C15H12O4)] 0.2295688 -0.8139673 -0.5580891 @ -0.000042351 -0.000007395 -0.000007588 0.000017737 0.000037221 -0.000007980 0.000018734 -0.000013212 0.000003373 -0.000043051 -0.000005486 -0.000006543 0.000025174 -0.000002659 0.000005595 0.000034650 0.000008337 -0.000003726 -0.000034472 -0.000009333 -0.000012231 -0.000061918 -0.000071008 -0.000006584 0.000009641 -0.000007177 -0.000002844 0.000058099 0.000021644 -0.000003524 -0.000031089 0.000011868 0.000012102 0.000051233 0.000015022 0.000022894 0.000011422 0.000019339 0.000003390 -0.000032351 0.000004049 0.000007325 -0.000008793 0.000019858 0.000021362 -0.000013049 -0.000037678 -0.000007721 0.000025164 0.000005294 0.000009866 -0.000064862 -0.000005374 0.000003074 0.000070741 0.000005158 -0.000016294 -0.000001459 0.000002148 -0.000006908 0.000003932 0.000001254 -0.000001075 -0.000000923 0.000006181 0.000001715 0.000007453 0.000004625 -0.000007518 -0.000007738 -0.000000326 0.000000382 -0.000001885 -0.000007580 -0.000003140 0.000010226 -0.000004504 0.000001764 0.000000177 0.000000762 0.000002133 -0.000004770 0.000005333 -0.000007760 0.000008282 0.000000383 0.000002731 -0.000008272 -0.000003674 -0.000000073 0.000004319 0.000006930 0.000003804 244.15809999999988 AuxInfo=1/0/N:11,12,17,18,16,13,14,6,7,19,15,9,8,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:31OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s14;s13s15;s11;s12;s4s17s18;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000114829 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:11,12,17,18,16,13,14,6,7,19,15,9,8,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:31OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s14;s13s15;s11;s12;s4s17s18;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29647.inp" -scrdir="/scratch/" chk=000114829-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 000114829 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 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 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 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 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| 0.000169 0.000038 0.106936 0.030391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.647829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.7070183732 214 504 214 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 244.15809999999988 AuxInfo=1/0/N:11,12,17,18,16,13,14,6,7,19,15,9,8,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:31OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s14;s13s15;s11;s12;s4s17s18;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.210985 0.000000 4.771424 6.501525 0.000000 6.399873 8.884800 10.913008 0.000000 1.504317 3.676303 6.072129 5.748700 0.000000 2.489034 2.449506 6.471947 6.497947 1.542902 0.000000 2.428423 4.950786 7.187611 4.237604 1.512194 2.559695 0.000000 2.944533 1.267591 5.702898 7.996033 2.545515 1.532581 3.908712 0.000000 2.482149 2.420988 4.227374 8.503202 2.846760 2.537424 4.306189 1.479475 0.000000 1.397867 3.701588 3.680345 7.783611 2.451863 2.858841 3.715997 2.530510 1.431919 0.000000 3.631559 5.742198 8.272075 3.694736 2.541941 3.527816 1.416942 4.848045 5.368232 4.864269 0.000000 2.892814 5.702442 7.452432 3.749332 2.546619 3.272603 1.416377 4.639109 4.941903 4.206281 2.438839 0.000000 3.751722 2.910816 3.729941 9.916883 4.252627 3.861205 5.720542 2.521682 1.420996 2.450181 6.755166 6.323853 0.000000 2.384930 4.889454 2.387444 8.635038 3.715532 4.259470 4.806264 3.823859 2.473089 1.408907 5.929006 5.130740 2.834236 0.000000 3.678011 5.117263 1.399073 10.015955 4.858752 5.131041 6.089248 4.305471 2.829257 2.427084 7.193334 6.456355 2.433067 1.408675 0.000000 4.228996 4.309189 2.472549 10.609519 5.091061 4.987740 6.489245 3.811131 2.460727 2.832376 7.563687 6.983980 1.400337 2.471138 1.425691 0.000000 4.786444 7.007896 9.428682 2.400067 3.842803 4.727903 2.461038 6.142339 6.689071 6.105026 1.408877 2.828045 8.092916 7.093814 8.415614 8.870136 0.000000 4.244201 6.978747 8.707511 2.478436 3.843685 4.541593 2.456467 5.979529 6.348809 5.587517 2.819923 1.409525 7.733313 6.431249 7.786042 8.375370 2.455735 0.000000 5.027393 7.545219 9.619383 1.404780 4.345537 5.137993 2.834067 6.618721 7.101973 6.403092 2.435985 2.443291 8.516292 7.305480 8.671912 9.224394 1.413364 1.417245 0.000000 2.109533 3.772789 6.155531 6.212591 1.110098 2.176703 2.163079 2.779827 3.014362 2.755071 2.645343 3.443379 4.291810 3.924630 4.958425 5.122350 4.048014 4.610222 4.845937 0.000000 3.452842 2.608898 7.495454 6.382678 2.188258 1.103381 2.835158 2.165988 3.436947 3.893114 3.417171 3.673478 4.662648 5.301302 6.137496 5.887268 4.539466 4.740985 5.095909 2.536671 0.000000 2.752364 2.973276 6.658990 6.353001 2.176585 1.109011 2.788210 2.159219 2.999190 3.183858 3.942493 2.992809 4.252914 4.479625 5.370782 5.296205 4.938801 4.217586 5.045941 3.091463 1.781686 0.000000 3.953367 5.592949 8.358394 4.564431 2.749535 3.693246 2.180402 4.809644 5.359196 5.005635 1.096824 3.435213 6.671391 6.087221 7.254167 7.519665 2.165864 3.916678 3.426404 2.403017 3.444366 4.365381 0.000000 2.642613 5.525016 6.836684 4.643628 2.752975 3.252415 2.175751 4.429763 4.567566 3.789340 3.431800 1.095062 5.866885 4.606197 5.880892 6.437379 3.922862 2.171538 3.435376 3.792929 3.893299 2.715489 4.341406 0.000000 4.631023 2.573841 4.642746 10.546912 4.877979 4.205203 6.356802 2.699202 2.156338 3.430717 7.321745 7.013386 1.095156 3.928892 3.439024 2.179129 8.671640 8.411860 9.149856 4.866705 4.822099 4.615650 7.166044 6.593077 0.000000 2.603838 5.846891 2.605237 8.356081 4.060082 4.872940 4.872849 4.704979 3.464409 2.177891 5.953940 5.045271 3.926330 1.092207 2.176627 3.460207 6.988115 6.218911 7.098570 4.304646 5.908888 5.022392 6.203443 4.532117 5.021042 0.000000 5.325556 4.984715 2.736681 11.705255 6.161412 5.975925 7.576336 4.694397 3.456030 3.929223 8.633447 8.070684 2.175513 3.461859 2.195594 1.096891 9.952262 9.462621 10.319326 6.147672 6.826271 6.273182 8.548722 7.499693 2.527622 4.362700 0.000000 5.738015 7.750217 10.309229 2.594211 4.730263 5.593713 3.459461 6.963431 7.556115 7.020207 2.190195 3.921507 8.938639 8.002442 9.304617 9.735585 1.093646 3.438862 2.166512 4.751760 5.272816 5.895695 2.515923 5.016259 9.478195 7.891239 10.804510 0.000000 4.915046 7.693027 9.104339 2.743585 4.722965 5.305064 3.449629 6.697259 7.005185 6.198879 3.917758 2.177800 8.343114 6.928689 8.264563 8.912692 3.451104 1.097898 2.187433 5.576056 5.571067 4.796136 5.014468 2.502279 9.041328 6.643583 9.981532 4.343837 0.000000 5.603167 6.806244 0.989629 11.838236 6.828192 7.092923 8.023840 6.158825 4.700683 4.405818 9.103424 8.328455 3.917488 3.232898 1.983352 2.530205 10.301002 9.612953 10.526750 6.866822 8.086211 7.296533 9.137160 7.697827 4.665354 3.578354 2.370662 11.173035 10.015499 0.000000 6.709899 9.303023 11.098913 0.989365 6.207295 6.895190 4.712608 8.390648 8.850540 8.083149 4.418450 3.940090 10.248704 8.869787 10.251383 10.892620 3.243107 2.542434 1.987073 6.795631 6.864194 6.601558 5.372659 4.664288 10.904031 8.542140 11.983800 3.566872 2.384819 12.033256 0.000000 C15H12O4 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 0 244.15809999999988 AuxInfo=1/0/N:11,12,17,18,16,13,14,6,7,19,15,9,8,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:31OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s14;s13s15;s11;s12;s4s17s18;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8457010 0.1727563 0.1509396 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= 9591 NPrTT= 49890 LenC2= 8277 LenP2D= 27226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -878.279930426457 -878.270861478588 0.009068947868 -878.470356939168 -0.199495460579 -878.506586167837 -0.036229228669 -878.580003780356 -0.073417612519 -878.583174995557 -0.003171215202 -878.583622821001 -0.000447825444 -878.583717398351 -0.000094577350 -878.583728352493 -0.000010954142 -878.583751487618 -0.000023135126 -878.583751406599 0.000000081020 -878.583751745860 -0.000000339261 -878.583751822672 -0.000000076812 -878.583751857265 -0.000000034593 -878.583751859471 -0.000000002206 -878.583751859512 -0.000000000041 -878.583751859552 -0.000000000040 -878.583751859574 -0.000000000022 -878.583751860 18 8.744139235255e+02 -4.658858008704e+03 1.602153314946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.31D+02 1.40D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.61D+02 1.83D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 7.62D-01 8.82D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 5.51D-04 1.53D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.09D-07 2.75D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 9.95D-12 3.33D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.06D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.979 -6.958 165.994 1.314 9.977 110.188 458.361 -16.616 378.758 -0.545 28.663 209.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2100.700S 2017-08-29T06:23:43.000+02:00 -18.81162 -18.80357 -18.80093 -18.74935 -9.99099 -9.98812 -9.98400 -9.97911 -9.97798 -9.92518 -9.92199 -9.92115 -9.92050 -9.91931 -9.91903 -9.91799 -9.91437 -9.91421 -9.91275 -0.99080 -0.98213 -0.97874 -0.94277 -0.79585 -0.78725 -0.74043 -0.70761 -0.69280 -0.68980 -0.67408 -0.61007 -0.59316 -0.57456 -0.56494 -0.54346 -0.51415 -0.50542 -0.49777 -0.46940 -0.46364 -0.43798 -0.42893 -0.42103 -0.40436 -0.40154 -0.39381 -0.38731 -0.38323 -0.37936 -0.37310 -0.36439 -0.35597 -0.34890 -0.34779 -0.33520 -0.32565 -0.31843 -0.31002 -0.30312 -0.29501 -0.28854 -0.27539 -0.23828 -0.21972 -0.21050 -0.20863 -0.19733 -0.09205 -0.04999 -0.04721 -0.03907 -0.00281 0.01863 0.02523 0.04746 0.07623 0.08644 0.09030 0.09326 0.10281 0.11409 0.12987 0.13243 0.14036 0.14515 0.14681 0.15406 0.15982 0.16192 0.17286 0.17888 0.18201 0.19698 0.21108 0.21828 0.22190 0.23381 0.24433 0.25487 0.26105 0.26996 0.27746 0.28862 0.29240 0.29656 0.30391 0.30684 0.30944 0.32225 0.32863 0.33252 0.33874 0.34374 0.34682 0.35006 0.36047 0.36527 0.36757 0.38202 0.38537 0.38918 0.39568 0.40006 0.40136 0.41018 0.41441 0.42067 0.42322 0.43036 0.44031 0.45167 0.45839 0.47282 0.48393 0.48631 0.49541 0.50455 0.51893 0.53373 0.53650 0.56942 0.58010 0.60617 0.61020 0.61742 0.63012 0.64265 0.65517 0.67426 0.67775 0.69375 0.69544 0.70677 0.71007 0.72567 0.74721 0.76838 0.79964 0.82364 0.84607 0.85099 0.86395 0.87433 0.88075 0.90213 0.91108 0.92935 0.94058 0.94895 0.95785 0.97009 0.99012 1.00003 1.03784 1.04235 1.04916 1.05299 1.06954 1.10630 1.13218 1.16285 1.17289 1.17747 1.19015 1.22235 1.28965 1.31879 1.35430 1.38896 1.43159 1.46130 1.66564 1.69620 1.71055 1.82564 22.24926 22.34348 22.48031 22.51089 22.54990 22.56440 22.56594 22.59018 22.64973 22.65193 22.67687 22.69181 22.69921 22.76595 22.77020 41.49647 41.51014 41.54841 41.57203 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 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 -0.275950 -0.219883 -0.419868 -0.429598 -0.224126 -0.540260 0.519621 0.078027 0.192112 0.269730 -0.436939 -0.346111 -0.344353 -0.511339 0.332842 -0.414046 -0.343748 -0.388698 0.282947 0.238885 0.260713 0.255039 0.236165 0.250580 0.276978 0.281282 0.227621 0.253913 0.221088 0.361543 0.355835 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 -0.275950 -0.219883 -0.058325 -0.073764 0.014759 -0.024508 0.519621 0.078027 0.192112 0.269730 -0.200774 -0.095531 -0.067375 -0.230058 0.332842 -0.186425 -0.089835 -0.167610 0.282947 0.00000 2.36123300e-01 -9.05292415e-01 -3.88810275e-01 2.69979346e+02 -6.95790737e+00 1.65993912e+02 1.31396459e+00 9.97675073e+00 1.10188237e+02 -7.8092 -5.3482 -0.0008 -0.0008 -0.0004 5.3817 17.6256 46.3931 49.8868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3078 46.3893 49.8823 99.9541 104.0271 155.3720 178.9210 221.6463 241.1500 259.2691 284.3505 342.3427 362.0325 375.3220 389.6957 393.4595 409.4771 425.9077 447.7213 454.8198 500.5618 514.1023 534.9163 566.2414 609.9265 622.3162 632.7863 651.1025 686.3900 723.1677 735.4962 736.3644 793.4116 804.0743 810.8667 823.2670 835.8623 867.6407 870.6137 938.5357 942.5706 959.5306 964.3295 976.9347 1004.2394 1033.7573 1053.1713 1102.3300 1109.1557 1134.2062 1144.6633 1165.3010 1179.2914 1182.7547 1219.0352 1223.0025 1249.5321 1253.4909 1265.5030 1296.0328 1310.8234 1318.0002 1348.4928 1399.6598 1401.5914 1424.9272 1428.8877 1450.1287 1489.4126 1507.7546 1570.0650 1588.3895 1600.1178 1628.6940 1637.9334 2975.6108 2993.4252 3081.2856 3115.9184 3126.6491 3126.7656 3154.4583 3158.5728 3173.2917 3188.1375 3580.4987 3581.8056 4.0461 5.7211 6.6333 7.7635 3.9447 5.1379 5.5160 6.3697 6.7435 6.6877 5.1156 7.3288 1.1141 5.6744 3.8668 1.1179 2.9463 3.8363 4.6768 4.1367 4.0327 3.7857 3.2556 3.6719 6.1189 4.4289 6.7275 4.2810 4.4620 4.7931 3.9380 4.2633 4.0692 1.6242 1.3629 3.2429 1.7613 2.9135 1.9457 1.4259 2.6247 1.3712 1.6807 2.2237 2.7710 5.4935 3.3479 1.4316 1.7594 1.3885 1.3453 1.3177 1.1183 1.5462 1.8688 1.6269 2.1100 1.9402 2.8433 2.1114 1.5629 1.3342 1.7428 5.1737 6.2730 1.1082 2.7272 3.7979 3.4051 2.8608 7.7007 9.9613 6.4752 6.3904 7.1572 1.0824 1.0672 1.0961 1.0893 1.0892 1.0900 1.0949 1.0955 1.0952 1.0928 1.0660 1.0660 0.0007 0.0073 0.0097 0.0457 0.0252 0.0731 0.1040 0.1844 0.2311 0.2649 0.2437 0.5061 0.0860 0.4710 0.3460 0.1020 0.2911 0.4100 0.5523 0.5042 0.5953 0.5895 0.5489 0.6937 1.3411 1.0106 1.5871 1.0693 1.2386 1.4769 1.2551 1.3620 1.5092 0.6187 0.5280 1.2950 0.7250 1.2923 0.8689 0.7400 1.3739 0.7438 0.9209 1.2504 1.6465 3.4589 2.1879 1.0249 1.2753 1.0524 1.0386 1.0543 0.9163 1.2744 1.6362 1.4338 1.9410 1.7962 2.6829 2.0896 1.5822 1.3656 1.8673 5.9716 7.2606 1.3257 3.2807 4.7055 4.4506 3.8317 11.1844 14.8074 9.7681 9.9875 11.3132 5.6467 5.6343 6.1317 6.2311 6.2734 6.2789 6.4192 6.4395 6.4979 6.5444 8.0520 8.0581 1.3430 0.7287 0.5385 2.7659 9.0332 0.8807 1.0459 2.5003 3.8199 7.0707 1.7555 2.7158 141.9701 8.2820 8.0755 142.2220 1.9261 1.1007 0.8875 5.1715 18.8433 30.2813 8.7337 16.1034 4.2932 11.6344 4.6365 9.7128 3.7419 3.5599 0.9210 3.9268 8.9761 55.0643 15.0204 28.9138 23.2719 34.7816 34.8883 3.6361 61.5854 1.7702 42.9603 47.9287 2.0886 12.0610 59.3341 52.0935 404.6508 22.6860 218.8516 44.1732 17.9788 33.6154 0.7115 33.6831 38.8345 13.2011 88.0820 43.0926 71.5215 32.1938 130.9280 11.3699 96.0262 9.4779 8.0937 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