Gaussian 09 GINC-KIMIK2064 CBGUSER 000296887 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:9,12,13,10,8,14,6,5,7,11,16,15,3,4,1,2/CRV:2.3,3.3,6.3,10.3,11.3,12.3,14.1,16.1/rA:28OO1OO1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s8s11;s6;s10s13;s1s2s11;s3s4s14;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21419.inp" -scrdir="/scratch/" chk=000296887.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296887 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 16 16 16 16 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 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 27 15 16 28 16 6 7 10 17 8 13 18 9 11 19 9 12 20 21 22 14 23 24 12 15 25 14 26 16 1.3836 0.9945 1.2103 1.3797 0.9957 1.2113 1.5871 1.5626 1.544 1.1044 1.5661 1.505 1.1066 1.5639 1.5377 1.0943 1.5657 1.5311 1.0928 1.0967 1.0966 1.5104 1.1064 1.1062 1.3523 1.458 1.0753 1.3465 1.0813 1.4678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 15 16 6 6 6 7 7 10 5 5 5 8 8 13 5 5 5 9 9 11 6 6 6 9 9 12 7 7 7 8 8 21 5 5 5 14 14 23 7 7 12 8 8 11 6 6 14 10 10 13 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 7 10 17 10 17 17 8 13 18 13 18 18 9 11 19 11 19 19 9 12 20 12 20 20 8 21 22 21 22 22 14 23 24 23 24 24 12 15 15 11 25 25 14 26 26 13 16 16 2 11 11 4 14 14 112.1493 112.0676 102.5586 105.8254 111.8842 114.4925 110.8968 110.8184 103.1569 104.667 112.5026 113.6042 111.4675 111.0337 101.8528 105.2085 115.4426 99.1031 117.3138 115.6587 101.3887 105.0806 115.0691 99.7278 116.8573 116.4576 93.7049 114.0314 113.718 113.8887 113.7207 107.5424 104.6035 111.8426 112.8475 110.9751 111.1291 105.58 108.0251 121.8652 130.1071 107.2956 123.5507 129.1504 111.4888 121.3714 127.1394 113.4022 121.8914 124.7064 118.9195 111.1356 129.9448 119.1057 111.2175 129.6767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 27 27 28 28 7 7 7 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 13 13 13 18 18 18 5 5 8 8 18 18 5 5 5 11 11 11 19 19 19 5 5 9 9 19 19 6 6 6 12 12 12 20 20 20 6 6 9 9 20 20 5 5 23 23 24 24 7 7 15 15 7 7 12 12 6 6 26 26 10 10 13 13 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 2 11 4 14 8 13 18 8 13 18 8 13 18 9 11 19 9 11 19 9 11 19 14 23 24 14 23 24 14 23 24 9 12 20 9 12 20 9 12 20 14 26 14 26 14 26 8 21 22 8 21 22 8 21 22 12 15 12 15 12 15 7 21 22 7 21 22 7 21 22 11 25 11 25 11 25 13 16 13 16 13 16 8 25 8 25 1 2 1 2 10 16 10 16 3 4 3 4 0.3671 -179.6069 -0.2073 179.9077 0.1212 119.215 -120.1206 -120.1845 -1.0906 119.5738 119.0216 -121.8845 -1.2201 -35.9706 67.0077 -164.2182 78.1403 -178.8815 -50.1074 -155.5617 -52.5835 76.1906 0.721 -119.4749 121.6515 -111.4568 128.3473 9.4736 122.2046 2.0087 -116.8649 35.65 -67.8111 162.7347 -77.0505 179.4884 50.0342 156.5985 53.1374 -76.3167 1.1178 -179.0744 112.9037 -67.2885 -120.5171 59.2907 56.7386 -61.5032 174.6924 -51.0252 -169.2671 66.9286 -176.2168 65.5414 -58.263 -70.9114 108.561 34.1068 -146.4207 160.4434 -20.0842 -56.3075 62.0521 -174.259 51.3789 169.7385 -66.5727 177.7847 -63.8557 59.8331 70.7791 -108.6093 -33.9165 146.6951 -160.5931 20.0185 -0.0517 179.8742 120.722 -59.3521 -122.1147 57.8112 -0.1327 179.2101 -179.5468 -0.2041 -179.8418 0.1878 -0.4978 179.5319 -0.7014 179.3751 179.5045 -0.419 -0.4989 179.6317 179.4184 -0.451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6615 LenP2D= 22685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.33D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00516 0.00962 0.01043 0.01191 0.01198 0.01494 0.01579 0.01656 0.01894 0.01960 0.02321 0.02725 0.03022 0.03618 0.04038 0.04092 0.04471 0.04638 0.04815 0.04985 0.05274 0.05391 0.05628 0.05672 0.05846 0.05880 0.06599 0.06738 0.07207 0.07743 0.08355 0.09274 0.09764 0.11294 0.11714 0.13548 0.15882 0.16008 0.16517 0.16885 0.18958 0.21206 0.21805 0.22568 0.23408 0.24098 0.24496 0.24989 0.25000 0.25104 0.25338 0.26977 0.27084 0.28816 0.29177 0.29984 0.31223 0.32966 0.32992 0.33036 0.33205 0.34084 0.34142 0.34313 0.34473 0.35817 0.35871 0.36517 0.37225 0.46891 0.47875 0.48559 0.48906 0.49344 0.52386 0.86163 0.99386 RFO step: Lambda=-1.12564396D-07. 1 2 0.00041575 0.00000015 0.00000015 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.66322 1.87996 2.37821 2.66268 1.88116 2.37463 2.99809 2.98708 2.95564 2.08267 3.02872 2.85201 2.08881 2.94925 2.89724 2.07660 2.95265 2.88276 2.07853 2.08473 2.08415 2.87641 2.08834 2.09132 2.59243 2.76968 2.06466 2.58060 2.06949 2.79069 1.89247 1.89643 1.78720 1.85406 1.96074 1.99810 1.92536 1.93342 1.79693 1.82342 1.99128 1.98818 1.91315 1.94627 1.76587 1.84997 1.99179 1.74391 2.06246 2.01456 1.75318 1.83165 1.98967 1.75406 2.06024 2.03542 1.64197 1.98908 1.96832 1.97649 1.96326 1.91348 1.82432 1.95385 1.95874 1.93612 1.94258 1.85061 1.87986 2.16103 2.23778 1.86845 2.20289 2.20728 1.96115 2.16175 2.16024 1.96173 2.17713 2.14432 2.12085 1.97024 2.19208 2.12165 1.94238 2.21915 0.00546 -3.13274 -0.00249 3.13785 0.02125 2.10297 -2.05046 -2.08000 0.00173 2.13148 2.08663 -2.11483 0.01493 -0.65173 1.16070 -2.88585 1.34650 -3.12425 -0.88761 -2.74199 -0.92956 1.30708 0.00602 -2.09102 2.11349 -1.95270 2.23344 0.15476 2.14001 0.04297 -2.03571 0.61287 -1.20136 2.83396 -1.35051 3.11844 0.87057 2.73835 0.92412 -1.32375 -0.01014 3.14132 1.93727 -1.19445 -2.16919 0.98227 1.02214 -1.03193 3.05500 -0.87408 -2.92814 1.15879 -3.07354 1.15558 -1.04068 -1.24762 1.79928 0.58086 -2.65543 2.81250 -0.42379 -0.99476 1.06966 -3.03185 0.88168 2.94610 -1.15540 3.11494 -1.10382 1.07786 1.23107 -1.81301 -0.58250 2.65660 -2.83194 0.40716 -0.01294 3.13400 2.09593 -1.04032 -2.13112 1.01582 0.00073 3.04450 -3.04071 0.00306 3.12146 -0.01658 -0.13502 3.01012 0.01499 -3.13184 -3.13647 -0.00011 -0.00785 3.13239 3.13962 -0.00331 0.00010 0.00004 0.00006 0.00008 0.00003 0.00012 0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00008 0.00003 0.00001 0.00007 -0.00002 0.00006 0.00002 0.00000 0.00008 -0.00002 0.00000 -0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00008 -0.00007 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00005 0.00000 -0.00007 0.00004 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00007 -0.00004 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00006 0.00000 0.00008 -0.00007 0.00000 0.00008 -0.00008 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00008 -0.00009 -0.00013 0.00014 -0.00009 -0.00010 -0.00001 -0.00006 -0.00007 0.00001 -0.00006 -0.00007 0.00002 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 0.00004 0.00002 0.00003 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00007 0.00007 0.00007 0.00007 0.00004 0.00007 0.00007 0.00004 0.00007 0.00008 0.00004 0.00007 0.00006 -0.00002 0.00004 -0.00005 -0.00002 -0.00011 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00007 -0.00004 -0.00003 -0.00006 0.00023 -0.00004 0.00023 -0.00004 0.00023 -0.00004 -0.00004 -0.00005 -0.00002 -0.00010 -0.00011 -0.00008 0.00000 -0.00001 0.00002 0.00025 0.00014 0.00027 0.00016 0.00017 0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00030 -0.00018 -0.00002 0.00010 0.00010 -0.00008 -0.00022 -0.00040 -0.00003 -0.00004 0.00006 0.00004 -0.00016 0.00013 -0.00014 0.00016 0.00020 0.00007 0.00001 0.00014 0.00005 0.00008 0.00011 -0.00007 -0.00004 0.00000 -0.00026 0.00014 0.00001 -0.00001 0.00007 0.00002 0.00004 0.00015 0.00003 0.00000 -0.00001 0.00008 0.00000 -0.00002 -0.00002 0.00018 0.00004 -0.00004 0.00002 0.00018 0.00010 0.00010 -0.00004 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00008 0.00015 -0.00017 -0.00002 0.00002 0.00003 0.00008 0.00005 -0.00014 -0.00005 0.00003 0.00007 0.00010 0.00007 -0.00020 -0.00005 -0.00003 -0.00002 -0.00007 -0.00003 0.00017 0.00001 0.00001 0.00002 -0.00001 -0.00009 0.00006 -0.00002 -0.00024 0.00021 -0.00002 -0.00015 0.00016 0.00003 -0.00015 0.00013 0.00000 0.00002 -0.00001 0.00006 0.00005 -0.00011 -0.00001 0.00004 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-0.00001 0.00009 0.00000 -0.00002 0.00002 0.00016 0.00006 -0.00002 0.00004 0.00015 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00005 0.00008 0.00008 -0.00013 -0.00002 0.00006 0.00001 0.00005 0.00007 -0.00014 -0.00007 -0.00004 0.00003 0.00016 0.00009 -0.00016 -0.00004 -0.00004 -0.00004 -0.00008 -0.00005 0.00021 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00008 -0.00003 -0.00020 0.00016 -0.00002 -0.00007 0.00009 0.00003 -0.00007 0.00005 -0.00001 0.00007 -0.00006 0.00005 0.00010 -0.00016 -0.00001 0.00006 -0.00005 -0.00015 -0.00011 -0.00006 0.00007 -0.00027 -0.00021 -0.00038 -0.00027 -0.00022 -0.00038 -0.00027 -0.00022 -0.00038 0.00015 0.00021 0.00007 0.00016 0.00023 0.00009 0.00015 0.00021 0.00008 0.00032 0.00031 0.00021 0.00032 0.00032 0.00022 0.00033 0.00033 0.00023 0.00028 0.00015 0.00036 0.00032 0.00018 0.00039 0.00037 0.00024 0.00045 0.00002 0.00010 0.00000 0.00008 0.00006 0.00014 0.00002 0.00015 -0.00006 -0.00004 0.00009 -0.00013 0.00006 0.00019 -0.00003 0.00037 -0.00031 0.00038 -0.00030 0.00041 -0.00027 -0.00021 -0.00031 -0.00014 -0.00023 -0.00033 -0.00016 -0.00025 -0.00035 -0.00018 0.00043 0.00043 0.00046 0.00047 0.00032 0.00033 -0.00033 -0.00017 -0.00032 -0.00016 -0.00028 -0.00012 -0.00051 -0.00053 0.00024 0.00022 -0.00064 -0.00060 -0.00148 -0.00144 0.00020 0.00005 0.00012 -0.00003 -0.00012 0.00001 0.00005 0.00018 2.66343 1.88004 2.37830 2.66285 1.88122 2.37477 2.99819 2.98707 2.95563 2.08267 3.02853 2.85212 2.08882 2.94921 2.89727 2.07663 2.95269 2.88288 2.07856 2.08473 2.08415 2.87650 2.08834 2.09130 2.59245 2.76984 2.06472 2.58059 2.06953 2.79084 1.89248 1.89646 1.78718 1.85408 1.96075 1.99810 1.92536 1.93340 1.79691 1.82337 1.99134 1.98826 1.91323 1.94614 1.76586 1.85003 1.99179 1.74396 2.06253 2.01442 1.75311 1.83162 1.98970 1.75422 2.06033 2.03526 1.64193 1.98904 1.96829 1.97641 1.96321 1.91369 1.82433 1.95385 1.95874 1.93612 1.94249 1.85069 1.87983 2.16084 2.23793 1.86843 2.20283 2.20737 1.96117 2.16168 2.16029 1.96172 2.17720 2.14425 2.12091 1.97035 2.19193 2.12164 1.94245 2.21910 0.00531 -3.13285 -0.00255 3.13792 0.02098 2.10276 -2.05084 -2.08027 0.00151 2.13110 2.08636 -2.11504 0.01454 -0.65159 1.16091 -2.88577 1.34667 -3.12402 -0.88752 -2.74184 -0.92934 1.30716 0.00633 -2.09071 2.11370 -1.95238 2.23376 0.15498 2.14034 0.04330 -2.03548 0.61315 -1.20121 2.83432 -1.35020 3.11862 0.87097 2.73872 0.92435 -1.32330 -0.01013 3.14142 1.93727 -1.19437 -2.16913 0.98241 1.02216 -1.03178 3.05494 -0.87412 -2.92806 1.15866 -3.07348 1.15577 -1.04070 -1.24725 1.79897 0.58123 -2.65573 2.81291 -0.42405 -0.99498 1.06935 -3.03199 0.88145 2.94577 -1.15556 3.11469 -1.10417 1.07769 1.23150 -1.81258 -0.58204 2.65707 -2.83162 0.40749 -0.01326 3.13383 2.09561 -1.04048 -2.13140 1.01570 0.00023 3.04397 -3.04048 0.00327 3.12082 -0.01718 -0.13650 3.00868 0.01518 -3.13179 -3.13635 -0.00014 -0.00798 3.13240 3.13967 -0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000018 0.001915 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.426138e-07 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 27 15 16 28 16 6 7 10 17 8 13 18 9 11 19 9 12 20 21 22 14 23 24 12 15 25 14 26 16 1.4093 0.9948 1.2585 1.409 0.9955 1.2566 1.5865 1.5807 1.5641 1.1021 1.6027 1.5092 1.1054 1.5607 1.5332 1.0989 1.5625 1.5255 1.0999 1.1032 1.1029 1.5221 1.1051 1.1067 1.3719 1.4656 1.0926 1.3656 1.0951 1.4768 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 15 16 6 6 6 7 7 10 5 5 5 8 8 13 5 5 5 9 9 11 6 6 6 9 9 12 7 7 7 8 8 21 5 5 5 14 14 23 7 7 12 8 8 11 6 6 14 10 10 13 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 7 10 17 10 17 17 8 13 18 13 18 18 9 11 19 11 19 19 9 12 20 12 20 20 8 21 22 21 22 22 14 23 24 23 24 24 12 15 15 11 25 25 14 26 26 13 16 16 2 11 11 4 14 14 108.4303 108.6574 102.3988 106.2297 112.342 114.4826 110.3148 110.7767 102.9565 104.4742 114.0922 113.9145 109.6154 111.5131 101.1771 105.9955 114.121 99.9188 118.1703 115.4259 100.4499 104.946 113.9998 100.5005 118.0428 116.6209 94.0781 113.966 112.7767 113.2445 112.4864 109.6346 104.5257 111.9474 112.2275 110.9314 111.3016 106.0322 107.7078 123.818 128.2151 107.0542 126.2165 126.4678 112.3654 123.8594 123.7727 112.3988 124.7402 122.8602 121.516 112.8866 125.5971 121.5616 111.2902 127.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 27 27 28 28 7 7 7 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 13 13 13 18 18 18 5 5 8 8 18 18 5 5 5 11 11 11 19 19 19 5 5 9 9 19 19 6 6 6 12 12 12 20 20 20 6 6 9 9 20 20 5 5 23 23 24 24 7 7 15 15 7 7 12 12 6 6 26 26 10 10 13 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 2 11 4 14 8 13 18 8 13 18 8 13 18 9 11 19 9 11 19 9 11 19 14 23 24 14 23 24 14 23 24 9 12 20 9 12 20 9 12 20 14 26 14 26 14 26 8 21 22 8 21 22 8 21 22 12 15 12 15 12 15 7 21 22 7 21 22 7 21 22 11 25 11 25 11 25 13 16 13 16 13 16 8 25 8 25 1 2 1 2 10 16 10 16 3 4 3 0.3128 -179.493 -0.1425 179.7855 1.2173 120.4914 -117.4827 -119.1751 0.0991 122.125 119.5552 -121.1707 0.8552 -37.3416 66.5034 -165.3467 77.1489 -179.0061 -50.8563 -157.1046 -53.2596 74.8902 0.3449 -119.8066 121.0939 -111.8817 127.9669 8.8673 122.6134 2.4619 -116.6376 35.1151 -68.8328 162.3739 -77.3786 178.6735 49.8802 156.8958 52.9479 -75.8454 -0.5812 179.9844 110.9973 -68.437 -124.2856 56.2801 58.5642 -59.1253 175.0387 -50.0808 -167.7703 66.3937 -176.1009 66.2096 -59.6264 -71.4834 103.0911 33.2806 -152.145 161.1443 -24.2813 -56.9958 61.2869 -173.7121 50.5164 168.7992 -66.1998 178.4732 -63.2441 61.7569 70.5352 -103.878 -33.375 152.2118 -162.2583 23.3285 -0.7412 179.5651 120.0877 -59.6059 -122.1041 58.2022 0.042 174.4371 -174.2199 0.1752 178.8465 -0.9499 -7.7363 172.4672 0.8586 -179.4411 -179.7065 -0.0062 -0.45 179.473 179.8872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:9,12,13,10,8,14,6,5,7,11,16,15,3,4,1,2/CRV:2.3,3.3,6.3,10.3,11.3,12.3,14.1,16.1/rA:28OO1OO1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s8s11;s6;s10s13;s1s2s11;s3s4s14;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235759 0.000000 8.782997 7.783558 0.000000 9.216491 8.730253 2.235382 0.000000 4.559212 3.968803 4.264513 4.842935 0.000000 4.870736 4.964808 4.672268 4.476177 1.587104 0.000000 3.795711 3.070291 5.182464 5.826671 1.562565 2.457434 0.000000 4.323803 4.720387 5.666910 5.389333 2.470475 1.566140 2.283351 0.000000 4.604067 4.355125 5.193013 5.363273 2.427217 2.423333 1.563934 1.565680 0.000000 6.037049 5.125541 2.765170 3.760547 1.543954 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2.980117 2.447802 1.509220 3.480338 2.609132 3.094773 2.401220 4.254904 3.865627 0.000000 6.942329 6.282309 2.382698 2.449720 2.440777 2.389781 3.547571 3.498868 3.410938 1.522132 4.689706 4.669964 1.365596 0.000000 1.409313 1.258496 7.748654 8.299788 3.518939 4.156125 2.645740 3.771668 3.742822 4.920695 1.465649 2.552992 5.575330 5.905053 0.000000 8.409775 7.653213 1.409027 1.256601 3.877496 3.803045 4.899078 4.809395 4.611516 2.656993 6.128082 6.086756 2.496828 1.476768 7.343554 0.000000 4.338998 3.519606 4.968449 5.609588 1.102102 2.249670 2.218748 3.262176 3.385557 2.209938 2.666450 3.251408 3.223941 3.214046 3.292833 4.590641 0.000000 4.795807 5.107329 5.493865 5.053495 2.273887 1.105351 3.238852 2.231589 3.388678 3.318130 3.207663 2.647814 2.173261 3.168715 4.289157 4.505799 2.456747 0.000000 4.221763 2.839081 5.398839 6.365157 2.264036 3.468839 1.098890 3.343438 2.294026 2.898448 2.237145 3.318856 4.306189 4.069225 2.867183 5.280049 2.711707 4.247513 0.000000 5.100593 5.739240 6.175546 5.403431 3.485598 2.283102 3.344511 1.099908 2.295003 4.360437 3.317124 2.245131 2.865686 3.954686 4.711439 5.083540 4.265361 2.728395 4.363845 0.000000 5.736720 5.254517 4.391757 4.510651 2.678924 2.685901 2.247540 2.240289 1.103189 2.793945 3.382127 3.382273 2.771048 2.816754 4.730129 3.786742 3.761641 3.767976 2.748701 2.721927 0.000000 4.676528 4.549840 6.147054 6.257667 3.441424 3.448358 2.232664 2.230657 1.102886 4.154562 2.674924 2.678176 4.126010 4.457005 3.874956 5.563218 4.311793 4.313158 2.694153 2.702135 1.803067 0.000000 6.586956 5.349007 2.855834 4.176327 2.227005 3.283626 3.444226 4.509956 4.178848 1.105101 4.606247 5.131220 3.147458 2.177154 5.381356 2.979890 2.368457 3.839284 3.540718 5.335720 3.892577 5.187405 0.000000 6.404055 5.115808 2.836417 4.180518 2.231717 3.296629 2.676662 3.952356 3.074606 1.106677 4.160853 4.733859 3.164899 2.183004 5.108091 2.977631 2.948219 4.226510 2.576961 4.752549 2.577263 3.927791 1.766778 0.000000 2.714425 4.186237 7.859450 7.547638 3.859540 3.241711 3.412855 2.343149 3.400613 5.329985 2.203961 1.092570 4.611272 5.564254 2.940614 6.968434 4.038955 3.082436 4.340487 2.692273 4.390703 3.560086 6.061849 5.796059 0.000000 7.118558 7.165977 4.156326 2.790555 3.508655 2.306248 4.438812 3.108388 3.803935 3.449089 5.073614 4.442646 1.095129 2.174134 6.432708 2.795225 4.238094 2.687090 5.311963 2.969360 3.432518 4.721773 4.135185 4.153918 5.030586 0.000000 0.994833 2.385193 9.654359 10.113409 5.351385 5.784762 4.594973 5.323896 5.541868 6.804785 3.244126 3.860273 7.274654 7.741497 1.965290 9.203358 4.949008 5.650599 4.794559 6.091753 6.588665 5.515598 7.174790 7.054733 3.686964 8.036308 0.000000 9.931515 8.824485 0.995467 2.388619 5.346932 5.629999 6.261537 6.600905 6.115022 3.850221 7.646073 7.816428 4.437887 3.240781 8.737854 1.968183 5.947285 6.349684 6.350332 6.940254 5.193757 6.972904 3.803222 3.787231 8.765408 4.744833 10.646382 0.000000 1.5078521 0.2642381 0.2417728 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6607 LenP2D= 22603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.40D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.052477295762 -764.012123378081 0.040353917681 -764.274268462555 -0.262145084474 -764.269539944382 0.004728518173 -764.370753568133 -0.101213623751 -764.390672444106 -0.019918875973 -764.391357024220 -0.000684580114 -764.391561078590 -0.000204054369 -764.391582445313 -0.000021366723 -764.391584855117 -0.000002409804 -764.391611678823 -0.000026823707 -764.391611861873 -0.000000183050 -764.391611844304 0.000000017569 -764.391611894438 -0.000000050134 -764.391611901361 -0.000000006923 -764.391611901543 -0.000000000182 -764.391611901613 -0.000000000070 -764.391611901601 0.000000000011 -764.391611902 18 7.615712485722e+02 -3.952686442958e+03 1.344012924075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99404077e-01 4.15360015e-01 9.17693172e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016971194 0.026054132 0.010006660 -0.001203468 -0.073915587 -0.013799937 0.003845316 -0.032633858 -0.004071588 -0.045862612 0.057144130 0.001440215 0.001296597 0.000364706 0.004010133 -0.000271689 -0.003639256 0.006674938 0.004988598 0.007997661 -0.002831067 0.008901082 -0.001673432 -0.007300759 -0.003639599 -0.002496922 0.003786065 -0.001759536 -0.007478877 0.001768286 -0.004788475 -0.020356763 -0.009484074 -0.010053859 0.012298570 -0.005512719 0.011717594 0.006231379 0.005267533 -0.009101145 -0.012092833 -0.003656428 0.000031820 0.053674936 0.012356121 0.029512106 -0.028849934 -0.000587294 0.000215750 0.000436986 -0.001529444 0.000634458 0.002083941 -0.001305670 0.000602909 -0.003347756 0.000185770 -0.000770199 0.005060909 0.000328798 -0.005888788 -0.000594058 0.000825927 0.005355407 0.001369978 -0.000873712 -0.000597656 0.000340452 -0.000744827 0.000318137 0.000099815 -0.000292981 0.009381564 0.005574029 0.006527489 -0.007970276 0.006087423 -0.000300181 -0.003888157 -0.002626029 -0.001960620 0.002022926 0.004886256 0.001073364 0.073915587 0.015437936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.404920792864 -764.404943166058 -0.000022373194 -764.404943279086 -0.000000113029 -764.404943295376 -0.000000016290 -764.404943340826 -0.000000045450 -764.404943345200 -0.000000004374 -764.404943345468 -0.000000000268 -764.404943345495 -0.000000000027 -764.404943345474 0.000000000021 -764.404943345 9 7.608264211079e+02 -3.932529281005e+03 1.334355611395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -18.811309 -18.808389 -18.765445 -18.764813 -10.038489 -10.038289 -9.931592 -9.929871 -9.929646 -9.928613 -9.927456 -9.927250 -9.920652 -9.917989 -9.908949 -9.907951 -1.014140 -1.012459 -0.933637 -0.932436 -0.832684 -0.774741 -0.697424 -0.684772 -0.659606 -0.632938 -0.596240 -0.588179 -0.523921 -0.519098 -0.497627 -0.487707 -0.473490 -0.466031 -0.449992 -0.414417 -0.413603 -0.401287 -0.398633 -0.389184 -0.376309 -0.370464 -0.358503 -0.349259 -0.338053 -0.334044 -0.332117 -0.322450 -0.313834 -0.305396 -0.300175 -0.292790 -0.277224 -0.274060 -0.242253 -0.234830 -0.233236 -0.227133 -0.099763 -0.090582 0.017843 0.023553 0.038081 0.039548 0.085712 0.087790 0.093745 0.098273 0.101142 0.114849 0.123966 0.130645 0.134283 0.138106 0.145406 0.152123 0.154145 0.157746 0.168749 0.181497 0.184284 0.199517 0.202141 0.231656 0.238041 0.245485 0.246619 0.253981 0.259848 0.270242 0.277054 0.279899 0.292921 0.294127 0.309037 0.324830 0.331368 0.334432 0.347201 0.358312 0.374003 0.377771 0.387713 0.407049 0.408187 0.412009 0.415976 0.421902 0.429174 0.436376 0.445670 0.469244 0.478182 0.489679 0.491640 0.508673 0.514361 0.530303 0.539969 0.544778 0.555317 0.583367 0.596642 0.603148 0.619425 0.630127 0.642599 0.657857 0.671046 0.686305 0.687084 0.706085 0.733441 0.786467 0.792606 0.801035 0.809313 0.822043 0.825087 0.841207 0.879955 0.893209 0.916660 0.933597 0.967122 0.981303 0.995771 1.021221 1.054724 1.058315 1.078647 1.079066 1.115295 1.129658 1.135135 1.184202 1.193263 1.221196 1.248403 1.289529 1.347543 1.392191 1.423096 1.526060 1.574263 1.599222 1.706917 1.712861 22.309111 22.386456 22.517171 22.540888 22.575682 22.590015 22.627034 22.643935 22.674123 22.685956 22.709872 22.733700 41.455832 41.460902 41.538193 41.539674 29.116248 29.116378 29.117242 29.117258 15.956917 15.956471 15.954366 15.958158 15.953948 15.953812 15.955093 15.957090 15.957445 15.958567 15.956564 15.956564 2.506687 2.504402 2.849793 2.849008 1.311489 1.504243 1.629328 1.483330 1.561331 1.532279 1.632671 1.833863 1.579488 1.497542 1.372337 1.508699 1.386710 1.113618 1.060295 2.352784 2.374316 1.417013 1.512308 1.589169 1.495579 1.272948 1.413163 1.641577 2.190703 1.721203 1.286249 1.353719 1.528165 1.336245 1.384154 1.398747 2.338120 2.392360 1.508357 2.244843 2.362049 1.640208 1.847178 1.841252 2.005942 1.977185 1.575009 1.573266 1.211485 1.247832 1.071719 1.301221 1.231558 1.147611 1.304523 1.539904 2.027843 1.605032 2.037855 1.792405 1.823237 1.815703 1.373603 1.560423 1.384769 1.597563 1.360427 1.495078 1.515744 1.565512 1.516083 1.438277 1.560286 1.671441 1.550616 1.565675 1.682944 1.555302 1.346110 1.807967 1.663784 1.603647 1.517020 1.518068 2.092426 2.183975 1.879601 2.066422 2.253140 2.260301 2.463302 2.244929 2.088232 2.053193 2.225256 2.138583 1.816452 1.907065 1.998100 2.295482 2.131704 2.194053 2.204156 2.280129 1.987260 2.403194 2.190779 2.840442 2.133345 1.921298 2.800433 2.250015 2.475292 2.310533 2.532820 2.268220 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85938 0.95365 0.88955 1.01600 1.18333 1.24321 0.24436 0.42072 0.48862 1.13254 0.85915 0.97669 0.85599 1.27246 1.04710 1.05078 0.44365 0.21369 0.38893 1.13238 0.85936 0.95435 0.89404 1.08341 1.10503 1.25165 0.29778 0.34306 0.50506 1.13254 0.85916 0.97687 0.85302 1.17341 1.15914 1.03987 0.32115 0.34417 0.38330 1.17440 0.81404 0.72206 0.60222 0.86151 0.84383 0.88398 0.09663 0.04473 0.11946 1.17439 0.81402 0.72570 0.60796 0.85574 0.85836 0.88886 0.05551 0.04497 0.18098 1.17436 0.81399 0.72213 0.67586 0.84131 0.91687 0.85022 0.06070 0.22812 0.08701 1.17439 0.81405 0.72795 0.62135 0.84775 0.91643 0.83534 0.03971 0.22130 0.04629 1.17435 0.81410 0.72655 0.65554 0.93234 0.82191 0.88837 0.29911 0.08445 0.13285 1.17427 0.81414 0.72335 0.67793 0.84194 0.89822 0.93444 0.09132 0.14698 0.26294 1.17437 0.81392 0.75444 0.39356 0.86844 0.91467 0.81451 -0.08594 -0.19266 0.17224 1.17450 0.81392 0.75596 0.60088 0.87861 0.93316 0.74443 0.11169 0.10019 0.20819 1.17450 0.81390 0.75856 0.57514 0.90252 0.94733 0.71415 0.12655 0.16075 0.19366 1.17443 0.81400 0.76148 0.37526 0.87610 0.91818 0.78913 -0.06987 -0.12273 0.20624 1.17463 0.81380 0.80179 0.28339 0.85384 0.85006 0.74206 0.15020 0.13271 0.18495 1.17465 0.81386 0.80586 0.25905 0.92405 0.78271 0.73386 0.15752 0.10396 0.18337 0.51935 0.21790 0.51456 0.22709 0.51544 0.19306 0.51672 0.22812 0.51511 0.23928 0.51334 0.22976 0.51124 0.23947 0.51035 0.24391 0.51031 0.21373 0.51025 0.21022 0.47354 0.14367 0.47361 0.14475 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.431203 -0.240993 -0.426117 -0.242622 -0.162858 -0.206499 -0.370565 -0.244571 -0.529576 -0.565540 0.372440 -0.321520 -0.367060 0.277778 0.012567 0.061116 0.262747 0.258351 0.291501 0.255164 0.245611 0.256896 0.249293 0.245738 0.275964 0.279527 0.382791 0.381642 0.00000 3.09122481e-01 4.25241332e-01 6.65406345e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7857 1.0809 0.1691 1.3469 -96.4196 -94.7203 -89.8170 13.8531 4.3708 0.6347 -2.7673 -1.0680 3.8353 13.8531 4.3708 0.6347 66.6553 25.7801 1.0865 -23.7539 -47.6449 7.3920 2.7873 -2.6100 1.5538 -4.4018 -3779.0298 -741.1171 -313.4078 314.8061 171.6388 33.9689 14.1871 -19.1258 4.4502 -910.4292 -744.7532 -172.1855 10.2843 -8.2234 -11.9750 0 -764.4049433 6.403E-9 3.296E-5 -2.0574315,-0.7940364,2.851468,10.2994647,3.2496152,0.4718685 C01 [X(C12H12O4)] 0.3091225 0.4252413 0.0665406 @ 0.000047310 0.000062671 0.000013375 -0.000006083 -0.000064448 -0.000002998 -0.000004336 -0.000057473 -0.000020729 -0.000083877 0.000084725 -0.000005859 -0.000005898 -0.000032252 -0.000022218 0.000086210 0.000067474 -0.000060669 -0.000024435 0.000009123 0.000017825 -0.000066693 -0.000039653 0.000028113 -0.000023581 -0.000019458 -0.000038924 0.000031815 -0.000030033 0.000012454 -0.000002748 0.000046871 -0.000069697 0.000017194 -0.000019950 0.000058736 -0.000050204 -0.000030123 0.000008176 0.000036825 0.000030587 -0.000013975 -0.000044935 -0.000021766 -0.000007590 0.000073795 -0.000015245 0.000024245 -0.000003559 -0.000004474 -0.000001104 -0.000015950 -0.000002341 0.000010211 0.000014992 -0.000005791 -0.000002141 0.000015583 0.000017436 0.000006936 -0.000004289 0.000001037 0.000024497 0.000014493 0.000005691 0.000018584 -0.000000551 0.000002944 -0.000000450 -0.000004242 0.000015920 -0.000004034 0.000000468 0.000015079 0.000020342 0.000002088 0.000012924 0.000006727 0.000035213 -0.000028034 0.000012001 -0.000034604 -0.000001441 -0.000011834 208.12599999999992 AuxInfo=1/0/N:9,12,13,10,8,14,6,5,7,11,16,15,3,4,1,2/CRV:2.3,3.3,6.3,10.3,11.3,12.3,14.1,16.1/rA:28OO1OO1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s8s11;s6;s10s13;s1s2s11;s3s4s14;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000296887 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:9,12,13,10,8,14,6,5,7,11,16,15,3,4,1,2/CRV:2.3,3.3,6.3,10.3,11.3,12.3,14.1,16.1/rA:28OO1OO1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s8s11;s6;s10s13;s1s2s11;s3s4s14;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21991.inp" -scrdir="/scratch/" chk=000296887-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296887 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 16 16 16 16 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 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 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 (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| 0.000114 0.000036 0.011788 0.002527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.150577e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.9423420201 184 432 184 58 58 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 28 28 28 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 0 208.12599999999992 AuxInfo=1/0/N:9,12,13,10,8,14,6,5,7,11,16,15,3,4,1,2/CRV:2.3,3.3,6.3,10.3,11.3,12.3,14.1,16.1/rA:28OO1OO1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s8s11;s6;s10s13;s1s2s11;s3s4s14;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329000 0.000000 8.947678 7.837008 0.000000 9.269539 8.721135 2.327639 0.000000 4.617012 3.890109 4.365226 4.880814 0.000000 4.902307 4.897649 4.746183 4.462386 1.586521 0.000000 3.851627 3.061803 5.297330 5.880513 1.580693 2.468313 0.000000 4.357143 4.723902 5.743696 5.373566 2.495198 1.602727 2.285580 0.000000 4.671618 4.401414 5.248017 5.363771 2.427076 2.432790 1.560676 1.562475 0.000000 6.117509 5.064935 2.856463 3.834297 1.564058 2.519995 2.644614 3.558140 3.131901 0.000000 2.396020 2.424717 6.676931 7.006671 2.486921 2.871518 1.533156 2.331659 2.368669 3.927201 0.000000 2.875308 3.698540 6.896075 6.759092 2.906625 2.481332 2.347772 1.525493 2.374284 4.341306 1.371856 0.000000 6.395662 6.207082 3.674327 2.980117 2.447802 1.509220 3.480339 2.609132 3.094774 2.401220 4.254905 3.865627 0.000000 6.942328 6.282309 2.382698 2.449719 2.440777 2.389781 3.547571 3.498868 3.410938 1.522132 4.689706 4.669963 1.365596 0.000000 1.409313 1.258495 7.748654 8.299788 3.518939 4.156126 2.645740 3.771669 3.742822 4.920695 1.465650 2.552992 5.575331 5.905053 0.000000 8.409775 7.653213 1.409027 1.256600 3.877497 3.803045 4.899079 4.809395 4.611517 2.656994 6.128083 6.086756 2.496828 1.476768 7.343554 0.000000 4.338998 3.519607 4.968449 5.609587 1.102102 2.249670 2.218748 3.262176 3.385558 2.209938 2.666450 3.251407 3.223941 3.214046 3.292834 4.590641 0.000000 4.795807 5.107329 5.493865 5.053495 2.273886 1.105350 3.238852 2.231588 3.388678 3.318130 3.207662 2.647813 2.173261 3.168715 4.289157 4.505799 2.456747 0.000000 4.221763 2.839081 5.398839 6.365157 2.264036 3.468839 1.098890 3.343439 2.294027 2.898447 2.237145 3.318856 4.306190 4.069226 2.867184 5.280049 2.711707 4.247512 0.000000 5.100592 5.739239 6.175546 5.403431 3.485598 2.283103 3.344512 1.099908 2.295003 4.360437 3.317123 2.245131 2.865687 3.954686 4.711439 5.083541 4.265361 2.728395 4.363846 0.000000 5.736719 5.254516 4.391757 4.510651 2.678924 2.685901 2.247540 2.240288 1.103188 2.793944 3.382127 3.382272 2.771048 2.816755 4.730129 3.786743 3.761641 3.767975 2.748701 2.721927 0.000000 4.676527 4.549840 6.147054 6.257667 3.441424 3.448359 2.232665 2.230658 1.102886 4.154562 2.674924 2.678176 4.126010 4.457006 3.874956 5.563219 4.311793 4.313157 2.694154 2.702135 1.803067 0.000000 6.586955 5.349007 2.855835 4.176326 2.227005 3.283626 3.444225 4.509955 4.178848 1.105101 4.606247 5.131219 3.147458 2.177154 5.381356 2.979891 2.368456 3.839284 3.540717 5.335720 3.892577 5.187405 0.000000 6.404056 5.115808 2.836416 4.180517 2.231717 3.296629 2.676662 3.952356 3.074607 1.106677 4.160854 4.733859 3.164899 2.183004 5.108092 2.977631 2.948220 4.226510 2.576961 4.752549 2.577264 3.927792 1.766778 0.000000 2.714425 4.186236 7.859449 7.547637 3.859539 3.241711 3.412855 2.343149 3.400612 5.329985 2.203960 1.092570 4.611273 5.564254 2.940614 6.968434 4.038955 3.082435 4.340487 2.692272 4.390702 3.560085 6.061848 5.796059 0.000000 7.118558 7.165977 4.156326 2.790554 3.508655 2.306248 4.438812 3.108387 3.803935 3.449090 5.073614 4.442646 1.095129 2.174134 6.432709 2.795226 4.238094 2.687090 5.311963 2.969360 3.432518 4.721773 4.135185 4.153918 5.030587 0.000000 0.994833 2.385193 9.654359 10.113408 5.351385 5.784762 4.594973 5.323896 5.541869 6.804785 3.244126 3.860273 7.274655 7.741498 1.965289 9.203359 4.949009 5.650599 4.794559 6.091753 6.588664 5.515597 7.174790 7.054734 3.686964 8.036308 0.000000 9.931514 8.824485 0.995466 2.388619 5.346932 5.629999 6.261537 6.600905 6.115022 3.850221 7.646073 7.816428 4.437887 3.240780 8.737854 1.968182 5.947285 6.349684 6.350332 6.940255 5.193757 6.972904 3.803223 3.787230 8.765408 4.744833 10.646382 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:9,12,13,10,8,14,6,5,7,11,16,15,3,4,1,2/CRV:2.3,3.3,6.3,10.3,11.3,12.3,14.1,16.1/rA:28OO1OO1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s7;s8s11;s6;s10s13;s1s2s11;s3s4s14;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5078523 0.2642381 0.2417729 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= 7260 NPrTT= 37500 LenC2= 6607 LenP2D= 22603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.40D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.066928083241 -763.957293665731 0.109634417510 -764.240903359908 -0.283609694176 -764.260818347770 -0.019914987862 -764.392681171267 -0.131862823497 -764.402823469062 -0.010142297795 -764.404540686187 -0.001717217125 -764.404776330938 -0.000235644751 -764.404839130753 -0.000062799816 -764.404843418811 -0.000004288058 -764.404953105607 -0.000109686796 -764.404953196238 -0.000000090630 -764.404953238432 -0.000000042194 -764.404953348764 -0.000000110332 -764.404953370603 -0.000000021839 -764.404953372333 -0.000000001730 -764.404953372376 -0.000000000043 -764.404953372388 -0.000000000012 -764.404953372417 -0.000000000029 -764.404953372 19 7.608264064063e+02 -3.932529391770e+03 1.334355689971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.44D+02 1.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.68D+02 2.55D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 8.41D-01 9.49D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 6.73D-04 1.90D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 1.03D-07 2.72D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 6.61D-12 3.20D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.78D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.809 -0.203 137.641 -7.272 5.198 86.389 287.246 4.929 337.269 -17.887 25.418 146.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515.200S 2018-04-22T03:04:51.000+02:00 -18.81131 -18.80839 -18.76544 -18.76481 -10.03849 -10.03829 -9.93159 -9.92987 -9.92965 -9.92861 -9.92745 -9.92725 -9.92065 -9.91799 -9.90895 -9.90795 -1.01414 -1.01246 -0.93364 -0.93244 -0.83268 -0.77474 -0.69742 -0.68477 -0.65961 -0.63294 -0.59624 -0.58818 -0.52392 -0.51910 -0.49763 -0.48771 -0.47349 -0.46603 -0.44999 -0.41442 -0.41360 -0.40129 -0.39863 -0.38918 -0.37631 -0.37046 -0.35850 -0.34926 -0.33805 -0.33404 -0.33212 -0.32245 -0.31383 -0.30540 -0.30017 -0.29279 -0.27722 -0.27406 -0.24225 -0.23483 -0.23324 -0.22713 -0.09976 -0.09058 0.01784 0.02355 0.03808 0.03955 0.08572 0.08779 0.09375 0.09828 0.10114 0.11485 0.12397 0.13065 0.13428 0.13811 0.14541 0.15213 0.15415 0.15775 0.16875 0.18150 0.18429 0.19952 0.20214 0.23166 0.23804 0.24549 0.24662 0.25398 0.25985 0.27024 0.27705 0.27990 0.29292 0.29413 0.30904 0.32483 0.33137 0.33444 0.34720 0.35832 0.37400 0.37777 0.38772 0.40705 0.40819 0.41201 0.41597 0.42190 0.42917 0.43638 0.44567 0.46924 0.47819 0.48968 0.49164 0.50867 0.51436 0.53030 0.53997 0.54478 0.55532 0.58337 0.59664 0.60315 0.61943 0.63013 0.64260 0.65786 0.67105 0.68631 0.68708 0.70608 0.73342 0.78647 0.79260 0.80102 0.80931 0.82204 0.82508 0.84121 0.87996 0.89320 0.91666 0.93360 0.96712 0.98130 0.99578 1.02122 1.05473 1.05832 1.07865 1.07906 1.11529 1.12965 1.13514 1.18420 1.19326 1.22120 1.24840 1.28952 1.34755 1.39220 1.42309 1.52606 1.57426 1.59922 1.70692 1.71287 22.30911 22.38646 22.51717 22.54089 22.57568 22.59002 22.62703 22.64394 22.67412 22.68596 22.70987 22.73370 41.45583 41.46090 41.53819 41.53967 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.431209 -0.240988 -0.426123 -0.242617 -0.162888 -0.206478 -0.370528 -0.244572 -0.529567 -0.565496 0.372420 -0.321513 -0.366975 0.277676 0.012559 0.061113 0.262744 0.258334 0.291492 0.255168 0.245618 0.256889 0.249294 0.245736 0.275967 0.279510 0.382793 0.381641 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 O O O O C C C C C C C C C C C C -0.048416 -0.240988 -0.044482 -0.242617 0.099856 0.051856 -0.079036 0.010596 -0.027060 -0.070466 0.372420 -0.045545 -0.087465 0.277676 0.012559 0.061113 0.00000 3.16546119e-01 -4.19275018e-01 -6.95280303e-02 1.87808919e+02 -2.03009870e-01 1.37640918e+02 -7.27204839e+00 5.19767220e+00 8.63887978e+01 -21.2130 -7.7835 -0.0009 -0.0008 -0.0007 3.4116 52.1820 54.0103 63.2755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.1711 54.0024 63.1730 79.3753 103.5437 167.2401 186.0355 262.5502 293.2461 306.4825 367.7381 387.8317 432.4107 466.6260 484.6927 518.9143 533.8835 571.2036 604.4757 615.1964 629.1055 655.8094 702.9515 719.1090 763.9127 780.1247 795.7762 830.5501 843.3016 871.4241 888.6726 906.8058 912.0058 924.2067 934.7890 977.4924 991.6869 1012.3287 1020.4473 1022.9026 1026.7297 1059.9003 1098.3164 1117.2255 1122.7465 1145.5418 1160.1214 1182.9614 1220.5927 1225.7740 1242.6111 1253.7107 1256.4440 1260.9661 1285.3805 1289.7942 1297.9219 1310.4372 1339.1422 1351.6753 1461.0580 1481.4669 1578.7177 1633.4107 1639.3705 1648.5445 2996.7951 3016.8284 3028.2691 3041.4577 3062.8576 3091.0704 3098.5097 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