Gaussian 09 GINC-KIMIK2072 CBGUSER 000219497 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,4,9,8,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s1s2;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4122.inp" -scrdir="/scratch/" chk=000219497.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 000219497 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 4 8 8 4 5 6 7 15 16 17 18 19 20 21 22 23 24 25 9 10 11 12 26 13 27 14 28 14 29 30 1.4675 1.3756 1.2121 1.5496 1.5391 1.5361 1.5361 1.1019 1.1019 1.0949 1.096 1.0949 1.0945 1.0941 1.0978 1.0945 1.0941 1.0979 1.4833 1.4043 1.4026 1.3964 1.0936 1.3969 1.093 1.3995 1.0891 1.3993 1.0889 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 15 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 5 6 7 6 7 7 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 9 9 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 116.3365 107.2972 109.4819 109.4807 110.143 110.1425 110.2419 105.2132 107.707 107.7533 113.096 113.0952 109.6112 111.9695 110.7873 111.9678 107.0825 107.6882 107.0826 111.8663 111.5977 110.617 107.561 107.2343 107.7547 111.8659 111.5985 110.6176 107.5605 107.2323 107.7561 121.3264 110.6541 128.0195 118.0897 121.5658 120.3446 119.6686 119.5415 120.7898 119.6628 119.6105 120.7267 120.0109 119.9097 120.0793 120.0369 119.9238 120.0393 120.2761 119.8519 119.8719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 2 2 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 2 9 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 179.6508 -59.448 58.727 -0.0115 179.9933 179.9884 62.6896 -62.6574 60.4671 -56.8316 177.8214 -60.4917 -177.7904 56.8626 -60.5154 -179.9836 60.5491 58.5816 -60.8867 179.646 -179.6107 60.9211 -58.5462 62.7382 -176.6956 -56.7388 -55.0169 65.5494 -174.4938 -176.7656 -56.1994 63.7574 -62.6924 176.7417 56.7822 55.0616 -65.5042 174.5362 176.8107 56.2449 -63.7147 -179.9953 0.0053 0.0099 -179.9894 -179.9979 0.0018 0.0015 -179.9988 179.9969 -0.0051 -0.0024 179.9956 0.0003 -179.9991 -179.9995 0.0011 0.0016 -179.9978 -179.9963 0.0042 -0.0011 179.9987 179.9984 -0.0019 0.0001 -179.9997 179.9996 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6219 LenP2D= 20777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.63D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00276 0.00288 0.00395 0.00545 0.00986 0.01722 0.02015 0.02049 0.02082 0.02090 0.02097 0.02105 0.02108 0.02115 0.02119 0.04495 0.04766 0.05056 0.05329 0.05354 0.05445 0.05474 0.05484 0.05535 0.05539 0.05550 0.06045 0.10589 0.13646 0.14285 0.14611 0.15109 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16040 0.16097 0.16273 0.21871 0.21989 0.22238 0.23152 0.23317 0.24221 0.25236 0.26610 0.28345 0.28872 0.29058 0.29550 0.32271 0.33108 0.33511 0.33539 0.33969 0.34081 0.34189 0.34254 0.34295 0.34312 0.34351 0.34386 0.34447 0.34621 0.34656 0.34830 0.34927 0.34981 0.41529 0.41755 0.45187 0.45709 0.45792 0.45992 0.48650 0.80431 RFO step: Lambda=-7.57715302D-08. 1 2 3 0.00238613 0.00000286 0.00000000 0.00000141 0.00000045 0.00000045 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.81663 2.63907 2.37615 2.91454 2.93416 2.93025 2.93050 2.09098 2.09098 2.09114 2.08877 2.09105 2.09120 2.08943 2.08619 2.09129 2.08953 2.08626 2.82080 2.68196 2.68206 2.66403 2.06938 2.66640 2.06642 2.67513 2.06984 2.67471 2.07012 2.07089 2.02407 1.86589 1.92228 1.92213 1.91540 1.91565 1.92175 1.89468 1.88905 1.88851 1.94915 1.94996 1.89067 1.94511 1.92099 1.94575 1.88096 1.88741 1.88120 1.93934 1.92575 1.93644 1.88367 1.88535 1.89156 1.93901 1.92683 1.93629 1.88337 1.88543 1.89116 2.14085 1.95891 2.18343 2.05782 2.13284 2.09253 2.09553 2.06845 2.11920 2.09169 2.08129 2.11020 2.09442 2.09341 2.09535 2.09732 2.09216 2.09371 2.09487 2.09439 2.09392 -3.13393 -1.01530 1.02995 -0.00151 3.13948 3.14051 1.05919 -1.06154 1.06044 -1.02088 3.14158 -1.06239 3.13948 1.01875 -1.05273 -3.13859 1.05802 1.03179 -1.05408 -3.14065 -3.13720 1.06012 -1.02646 1.03442 3.12308 -1.06344 -1.01520 1.07346 -3.11306 -3.12571 -1.03705 1.05961 -1.03667 -3.12544 1.06097 1.01302 -1.07576 3.11065 3.12338 1.03460 -1.06217 -3.13955 0.00183 0.00143 -3.14038 3.14121 -0.00045 -0.00017 3.14135 -3.14150 -0.00014 -0.00013 3.14124 0.00038 -3.14136 -3.14114 0.00031 0.00022 -3.14157 -3.14114 0.00025 -0.00029 3.14136 3.14145 -0.00009 -0.00001 3.14153 -3.14140 0.00014 0.00005 -0.00009 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 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 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00007 0.00000 -0.00014 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00005 0.00003 0.00000 0.00005 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00017 -0.00007 -0.00009 -0.00004 0.00007 0.00005 0.00006 -0.00015 -0.00002 0.00001 0.00006 0.00006 0.00004 0.00006 -0.00007 0.00005 0.00000 -0.00003 -0.00001 0.00008 -0.00003 0.00004 -0.00001 -0.00006 -0.00002 0.00008 -0.00006 0.00005 0.00000 -0.00006 -0.00001 0.00016 -0.00007 -0.00009 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00036 0.00033 0.00037 0.00007 0.00002 -0.00052 -0.00043 -0.00056 -0.00051 -0.00042 -0.00056 -0.00051 -0.00042 -0.00056 -0.00009 -0.00007 -0.00004 -0.00019 -0.00018 -0.00015 -0.00003 -0.00002 0.00001 0.00064 0.00066 0.00064 0.00073 0.00075 0.00073 0.00058 0.00059 0.00058 -0.00050 -0.00050 -0.00049 -0.00056 -0.00057 -0.00056 -0.00040 -0.00041 -0.00039 0.00008 0.00010 0.00002 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00030 -0.00046 -0.00009 0.00016 -0.00004 -0.00012 -0.00012 -0.00004 0.00002 0.00001 0.00007 0.00003 0.00004 0.00005 0.00006 0.00003 0.00004 0.00002 0.00036 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00017 -0.00001 -0.00001 0.00011 -0.00005 -0.00007 0.00003 0.00022 -0.00025 -0.00020 0.00008 -0.00003 0.00016 -0.00001 0.00009 -0.00003 -0.00004 0.00003 -0.00005 -0.00012 0.00018 0.00001 0.00000 0.00002 -0.00009 -0.00010 0.00011 0.00000 0.00002 -0.00001 -0.00002 0.00010 0.00005 -0.00015 -0.00006 0.00011 -0.00004 0.00004 0.00004 -0.00009 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00280 0.00288 0.00283 -0.00014 -0.00013 -0.00145 -0.00134 -0.00158 -0.00138 -0.00127 -0.00151 -0.00149 -0.00137 -0.00162 0.00027 0.00027 0.00028 0.00023 0.00023 0.00024 0.00019 0.00018 0.00020 -0.00019 -0.00014 -0.00014 -0.00014 -0.00010 -0.00009 -0.00004 0.00000 0.00001 0.00023 0.00020 0.00014 0.00023 0.00021 0.00015 0.00015 0.00012 0.00006 0.00008 0.00010 0.00009 0.00010 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00040 -0.00053 -0.00009 0.00001 -0.00003 -0.00009 -0.00008 -0.00005 0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 0.00007 0.00002 0.00001 0.00002 0.00033 -0.00001 0.00005 0.00005 0.00001 0.00003 0.00002 0.00003 0.00001 0.00005 0.00001 0.00002 0.00001 -0.00008 -0.00010 0.00007 0.00002 -0.00002 0.00009 0.00008 -0.00027 -0.00020 0.00014 0.00003 0.00020 0.00005 0.00002 0.00002 -0.00005 0.00000 -0.00005 -0.00004 0.00015 0.00005 -0.00001 -0.00004 -0.00011 -0.00002 0.00005 0.00006 0.00001 -0.00008 -0.00003 0.00025 -0.00002 -0.00024 -0.00003 0.00009 -0.00006 0.00005 0.00004 -0.00008 0.00005 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00316 0.00321 0.00320 -0.00006 -0.00012 -0.00197 -0.00177 -0.00215 -0.00190 -0.00170 -0.00207 -0.00200 -0.00180 -0.00217 0.00019 0.00020 0.00024 0.00003 0.00005 0.00009 0.00015 0.00017 0.00021 0.00046 0.00051 0.00050 0.00060 0.00065 0.00064 0.00054 0.00060 0.00059 -0.00027 -0.00031 -0.00034 -0.00033 -0.00037 -0.00041 -0.00025 -0.00029 -0.00033 0.00016 0.00020 0.00011 0.00015 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00006 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 2.81703 2.63854 2.37606 2.91455 2.93413 2.93017 2.93042 2.09093 2.09099 2.09116 2.08881 2.09108 2.09123 2.08945 2.08625 2.09131 2.08955 2.08628 2.82113 2.68195 2.68211 2.66408 2.06939 2.66643 2.06643 2.67516 2.06986 2.67476 2.07012 2.07091 2.02408 1.86581 1.92218 1.92220 1.91542 1.91563 1.92185 1.89476 1.88878 1.88831 1.94928 1.94999 1.89087 1.94517 1.92101 1.94577 1.88092 1.88741 1.88115 1.93930 1.92590 1.93648 1.88366 1.88531 1.89145 1.93899 1.92688 1.93634 1.88338 1.88535 1.89113 2.14110 1.95889 2.18319 2.05779 2.13293 2.09247 2.09558 2.06849 2.11912 2.09174 2.08129 2.11015 2.09441 2.09342 2.09535 2.09729 2.09217 2.09373 2.09486 2.09436 2.09396 -3.13077 -1.01209 1.03315 -0.00158 3.13936 3.13854 1.05742 -1.06369 1.05854 -1.02257 3.13950 -1.06439 3.13768 1.01658 -1.05254 -3.13839 1.05826 1.03182 -1.05403 -3.14056 -3.13705 1.06028 -1.02625 1.03487 3.12360 -1.06294 -1.01460 1.07412 -3.11242 -3.12517 -1.03645 1.06020 -1.03693 -3.12575 1.06063 1.01269 -1.07613 3.11025 3.12313 1.03431 -1.06250 -3.13939 0.00203 0.00153 -3.14024 3.14124 -0.00045 -0.00018 3.14131 -3.14156 -0.00020 -0.00014 3.14121 0.00041 -3.14134 -3.14108 0.00035 0.00024 -3.14157 -3.14111 0.00027 -0.00031 3.14134 3.14145 -0.00009 -0.00002 3.14152 -3.14140 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.008672 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.343509e-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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 4 8 8 4 5 6 7 15 16 17 18 19 20 21 22 23 24 25 9 10 11 12 26 13 27 14 28 14 29 30 1.4905 1.3965 1.2574 1.5423 1.5527 1.5506 1.5508 1.1065 1.1065 1.1066 1.1053 1.1065 1.1066 1.1057 1.104 1.1067 1.1057 1.104 1.4927 1.4192 1.4193 1.4097 1.0951 1.411 1.0935 1.4156 1.0953 1.4154 1.0955 1.0959 -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 = 0.0001|-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 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 4 4 4 4 5 5 6 1 1 1 3 3 15 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 5 6 7 6 7 7 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 9 9 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 115.9705 106.9076 110.1383 110.1299 109.7443 109.7584 110.1083 108.557 108.2344 108.2035 111.6778 111.7244 108.3276 111.4468 110.0646 111.483 107.7712 108.1404 107.7851 111.1159 110.3376 110.9496 107.9264 108.0228 108.3785 111.0969 110.3992 110.941 107.9091 108.0273 108.3556 122.6614 112.2373 125.1013 117.9042 122.2026 119.8932 120.0652 118.5137 121.4211 119.8451 119.2493 120.9056 120.0015 119.9436 120.0549 120.1675 119.872 119.9605 120.0274 119.9998 119.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 2 2 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 15 16 2 9 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -179.5612 -58.1724 59.012 -0.0867 179.8788 179.9378 60.6873 -60.8217 60.7585 -58.4919 179.9991 -60.8706 179.8789 58.3699 -60.3167 -179.828 60.6201 59.1172 -60.3941 -179.946 -179.7484 60.7403 -58.8116 59.2678 178.9395 -60.9305 -58.1668 61.5049 -178.3651 -179.0903 -59.4186 60.7114 -59.3965 -179.0746 60.7891 58.0415 -61.6366 178.2272 178.9565 59.2784 -60.8579 -179.8828 0.1049 0.0817 -179.9306 179.9782 -0.0257 -0.0098 179.9863 -179.9949 -0.0079 -0.0075 179.9796 0.0217 -179.9865 -179.9742 0.0175 0.0128 -179.9988 -179.9741 0.0143 -0.0165 179.9865 179.9918 -0.0052 -0.0008 179.9962 -179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,4,9,8,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s1s2;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257205 0.000000 2.397573 4.177303 0.000000 1.467544 2.671506 1.549578 0.000000 3.748282 5.087896 1.539071 2.487596 0.000000 2.840536 4.787948 1.536144 2.519658 2.521268 0.000000 2.840774 4.780646 1.536126 2.519627 2.521246 2.520371 0.000000 1.375581 1.212052 3.689817 2.416007 4.891958 4.118016 4.113602 0.000000 2.351977 2.425679 4.727335 3.716029 6.098207 4.883802 4.880789 1.483298 0.000000 3.646439 2.904984 6.043964 4.885168 7.341795 6.227108 6.221945 2.476666 1.404319 0.000000 2.704306 3.661692 4.759258 4.169833 6.263641 4.662145 4.663272 2.519066 1.402618 2.435087 0.000000 4.773116 4.299083 7.137064 6.118752 8.519596 7.176533 7.172409 3.763821 2.421466 1.396434 2.804132 0.000000 4.101215 4.841117 6.091517 5.566447 7.613582 5.875283 5.876582 3.791854 2.420335 2.803403 1.396910 2.427190 0.000000 4.952680 5.094805 7.156224 6.401577 8.636975 7.025884 7.024494 4.274363 2.791518 2.421443 2.422073 1.399453 1.399339 0.000000 2.086014 2.627008 2.225955 1.101872 2.787601 2.781932 3.504071 2.669893 4.030616 5.057584 4.645590 6.339830 6.017616 6.744456 0.000000 2.086648 2.617704 2.225983 1.101923 2.787345 3.504149 2.782146 2.665404 4.028442 5.053439 4.646872 6.336922 6.019004 6.743890 1.800944 0.000000 4.081949 5.128805 2.197381 2.747089 1.094924 2.779057 3.489775 5.087657 6.367349 7.536936 6.657379 8.762021 8.020820 8.973053 2.593812 3.147949 0.000000 4.568361 6.112767 2.183392 3.460768 1.095983 2.780078 2.780337 5.808616 6.908649 8.210700 6.898183 9.320339 8.191882 9.311220 3.800344 3.800286 1.762113 0.000000 4.082232 5.124395 2.197366 2.747348 1.094931 3.489792 2.778737 5.085410 6.365907 7.534173 6.657997 8.759833 8.021524 8.972387 3.148735 2.593777 1.768122 1.762119 0.000000 3.289339 4.871860 2.193202 2.803745 2.748870 1.094526 3.487020 4.379686 5.238796 6.483963 5.187790 7.485158 6.399284 7.447740 2.619031 3.833034 2.555367 3.085560 3.770849 0.000000 3.811224 5.848432 2.189507 3.488020 2.828621 1.094059 2.753784 5.130708 5.791853 7.163385 5.384269 8.026968 6.494870 7.736901 3.815047 4.372515 3.195049 2.644629 3.832312 1.765661 0.000000 2.452795 4.517963 2.180063 2.737629 3.480697 1.097849 2.801152 3.644035 4.122008 5.471205 3.720777 6.296687 4.859203 6.039780 3.063093 3.758983 3.767643 3.808370 4.342039 1.765019 1.770530 0.000000 3.289114 4.858836 2.193183 2.803327 2.749181 3.487041 1.094528 4.371854 5.233235 6.474661 5.188878 7.477586 6.400685 7.444768 3.832774 2.618767 3.770932 3.086516 2.555346 4.349119 3.760220 3.817575 0.000000 3.811688 5.842550 2.189502 3.488021 2.828235 2.754143 1.094059 5.127407 5.789708 7.159256 5.385802 8.023723 6.496659 7.736190 4.372478 3.815055 3.832170 2.644476 3.194047 3.760279 2.534290 3.132904 1.765656 0.000000 2.453418 4.510385 2.180057 2.737949 3.480715 2.800805 1.097850 3.639253 4.118600 5.465432 3.722374 6.292064 4.860898 6.038247 3.759037 3.064015 4.342053 3.808429 3.767620 3.817479 3.131818 2.634615 1.764999 1.770547 0.000000 4.009959 2.602754 6.355613 5.020613 7.507652 6.673299 6.666168 2.665973 2.163916 1.093609 3.421638 2.170134 3.896942 3.418108 5.054594 5.048193 7.610007 8.459428 7.605921 6.823255 7.677987 6.043629 6.810476 7.672051 6.035847 0.000000 2.341611 3.949207 3.975682 3.706759 5.512101 3.786279 3.791260 2.737156 2.162614 3.421806 1.092983 3.897060 2.169374 3.417594 4.298867 4.302467 5.983697 6.035710 5.985906 4.444392 4.403364 2.830303 4.451136 4.408278 2.837235 4.317251 0.000000 5.748649 4.971718 8.135434 7.035025 9.476613 8.204821 8.199575 4.632630 3.409568 2.157046 3.893221 1.089093 3.413673 2.161569 7.189622 7.185749 9.677353 10.314742 9.674445 8.461359 9.080189 7.343009 8.451819 9.075864 7.337204 2.499306 4.986153 0.000000 4.738838 5.789778 6.451243 6.166860 7.990310 6.095193 6.098967 4.673241 3.408167 3.892249 2.157425 3.413195 1.088852 2.160840 6.679912 6.682860 8.459237 8.443532 8.461114 6.694400 6.552004 5.043194 6.699737 6.556208 5.047876 4.985794 2.498537 4.311847 0.000000 6.014818 6.166626 8.167778 7.471351 9.666192 7.972123 7.971135 5.364395 3.881597 3.408045 3.408762 2.159958 2.160070 1.090079 7.819040 7.818795 10.017726 10.302691 10.017251 8.404870 8.623467 6.951157 8.402552 8.623138 6.950087 4.318522 4.317960 2.487904 2.487341 0.000000 1.5818885 0.3333799 0.2937867 -9.91631 -9.91536 -9.91334 -9.91277 -9.91231 -9.91200 -9.88130 -9.87539 -9.87538 -1.02359 -0.94019 -0.79532 -0.75193 -0.70617 -0.68846 -0.64207 -0.62073 -0.61724 -0.57508 -0.55554 -0.51382 -0.48744 -0.48130 -0.43892 -0.43599 -0.42010 -0.40781 -0.39408 -0.39389 -0.38847 -0.38463 -0.37732 -0.36226 -0.34050 -0.33341 -0.32575 -0.32416 -0.31678 -0.31593 -0.30697 -0.28694 -0.28541 -0.27911 -0.25439 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3.814714 2.588384 3.804472 3.125944 2.574568 4.378030 3.799764 3.825772 0.000000 3.940710 5.993494 2.196101 3.501162 2.797742 2.783836 1.105734 5.280918 6.046426 7.422933 5.737266 8.359087 6.909049 8.137234 4.369012 3.805764 3.816761 2.588692 3.154528 3.800645 2.567693 3.148046 1.788834 0.000000 2.594828 4.739129 2.201691 2.798913 3.508906 2.804234 1.103999 3.835997 4.383741 5.752236 4.019566 6.618837 5.187299 6.382319 3.820506 3.146802 4.377645 3.807811 3.804904 3.826089 3.150878 2.612650 1.788773 1.791733 0.000000 4.036220 2.542957 6.416253 5.036907 7.512865 6.795286 6.807537 2.664574 2.167304 1.095067 3.439026 2.190011 3.923603 3.448960 5.053147 5.063158 7.564279 8.494599 7.575836 6.849319 7.854519 6.271915 6.872270 7.864631 6.283711 0.000000 2.416583 4.022153 4.198979 3.821083 5.741230 4.061813 4.059977 2.766377 2.174110 3.442738 1.093501 3.926279 2.184406 3.446362 4.415607 4.412659 6.183348 6.300518 6.183697 4.642336 4.785750 3.121677 4.641524 4.782374 3.118795 4.331568 0.000000 5.825948 4.958758 8.286832 7.110090 9.580955 8.428277 8.440566 4.668769 3.443327 2.174527 3.928179 1.095314 3.444719 2.181013 7.246829 7.255050 9.725309 10.462498 9.736020 8.581942 9.396171 7.656296 8.604976 9.406099 7.668693 2.527393 5.021590 0.000000 4.834432 5.853367 6.702779 6.295746 8.250923 6.413920 6.415390 4.720906 3.442060 3.924267 2.175005 3.444247 1.095458 2.179915 6.807898 6.806951 8.681860 8.759172 8.683747 6.934039 7.016752 5.369123 6.938471 7.015932 5.370696 5.019053 2.518282 4.349220 0.000000 6.115491 6.199866 8.391263 7.588064 9.871626 8.269124 8.276986 5.416379 3.924470 3.439351 3.441617 2.180877 2.180385 1.095867 7.925847 7.929620 10.173461 10.562249 10.180090 8.607994 9.049769 7.296828 8.623279 9.055188 7.305114 4.357581 4.352545 2.512116 2.509954 0.000000 1.5819449 0.3157433 0.2802696 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6180 LenP2D= 20592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.191878652004 -616.221019284000 -0.029140631996 -616.415349377509 -0.194330093509 -615.613559159450 0.801790218059 -616.432068763380 -0.818509603930 -616.519946642636 -0.087877879256 -616.520986560655 -0.001039918019 -616.521080605135 -0.000094044480 -616.521096626164 -0.000016021029 -616.521098572870 -0.000001946706 -616.521204346624 -0.000105773755 -616.521204654806 -0.000000308181 -616.521204578247 0.000000076559 -616.521204686059 -0.000000107813 -616.521204695622 -0.000000009563 -616.521204695739 -0.000000000118 -616.521204695783 -0.000000000043 -616.521204695788 -0.000000000005 -616.521204696 18 6.140472253423e+02 -3.181984795946e+03 1.078677116010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08841335e-02 8.21787514e-01 -3.21635811e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 0.002162296 0.014234788 -0.000599238 -0.000956136 -0.068597647 0.002645919 0.001972661 -0.010109248 0.000513746 0.003633093 0.008877352 -0.000350107 0.002189358 0.001313915 -0.000070933 -0.004816436 0.001928188 0.001285882 -0.004804416 0.001908557 -0.001552788 -0.006944157 0.052125026 -0.002089623 0.004330846 -0.008590574 0.000383238 -0.001358998 -0.009881640 0.000370379 0.008580276 0.008657869 -0.000250115 -0.008021773 -0.006454787 0.000175399 0.001020235 0.009393378 -0.000352128 -0.010514528 0.005804248 -0.000342907 0.003967616 -0.002182742 0.001468529 0.003862400 -0.002338517 -0.001171272 0.000058455 -0.003999884 0.006689878 0.003805549 0.005453965 -0.000184241 0.000196791 -0.004554611 -0.006296633 0.001961808 -0.004823343 0.006181080 0.005539895 0.005248719 -0.001449247 -0.003795452 0.001918082 -0.000178238 0.002061601 -0.005406422 -0.005699162 0.005541894 0.005344052 0.001050425 -0.003772152 0.001868785 -0.000012662 0.001532345 -0.000993607 0.000044827 0.000000642 -0.000497441 0.000036145 -0.003756681 -0.002035282 0.000038959 -0.000152938 0.004437767 -0.000167315 -0.003524094 0.001951054 -0.000117798 0.068597647 0.010104919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.528756013665 -616.528772526272 -0.000016512607 -616.528772530096 -0.000000003824 -616.528772580005 -0.000000049909 -616.528772593558 -0.000000013553 -616.528772596730 -0.000000003171 -616.528772596996 -0.000000000266 -616.528772597007 -0.000000000011 -616.528772597018 -0.000000000010 -616.528772597 9 6.133532773763e+02 -3.154235316984e+03 1.065246240653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.801717 -18.754554 -10.025089 -9.948917 -9.928220 -9.920824 -9.919989 -9.917725 -9.916799 -9.916319 -9.915825 -9.887984 -9.881194 -9.881169 -1.002732 -0.924505 -0.788125 -0.749810 -0.701709 -0.684911 -0.638452 -0.619055 -0.615245 -0.574649 -0.554096 -0.513578 -0.482865 -0.478656 -0.438473 -0.429573 -0.417513 -0.406961 -0.393247 -0.388681 -0.386691 -0.382933 -0.376512 -0.358421 -0.340800 -0.330906 -0.326377 -0.321004 -0.318325 -0.315480 -0.306717 -0.288466 -0.285954 -0.280312 -0.253021 -0.236509 -0.235921 -0.224983 -0.084907 -0.046379 0.003877 0.053349 0.071343 0.096253 0.102892 0.111217 0.113638 0.123084 0.126207 0.129415 0.135080 0.146043 0.152297 0.155777 0.157070 0.162341 0.163736 0.178001 0.181296 0.189692 0.194800 0.206338 0.208906 0.225198 0.226702 0.238887 0.238946 0.257590 0.261971 0.276728 0.282446 0.285111 0.285267 0.287693 0.292119 0.311242 0.322962 0.335278 0.341818 0.352179 0.361640 0.362299 0.368074 0.370700 0.379348 0.383819 0.385157 0.389214 0.393908 0.406112 0.413645 0.413978 0.428493 0.442180 0.462718 0.481516 0.489324 0.491737 0.516738 0.526833 0.546141 0.551345 0.589070 0.603476 0.613156 0.622298 0.657128 0.697298 0.706373 0.730310 0.765838 0.783571 0.849529 0.852328 0.882474 0.900705 0.920735 0.931089 0.944354 0.958336 0.969577 0.991880 1.019871 1.035922 1.053028 1.057192 1.063599 1.116372 1.122382 1.125609 1.146663 1.156296 1.162594 1.178116 1.232101 1.258784 1.273678 1.283529 1.293828 1.326723 1.361386 1.481412 1.675613 1.788781 22.276407 22.476824 22.482660 22.545678 22.579301 22.605736 22.638631 22.641371 22.654874 22.669730 22.679230 22.767453 41.522426 41.565139 29.115475 29.117129 15.956266 15.958249 15.953668 15.960584 15.956237 15.954526 15.955829 15.955611 15.954896 15.956568 15.956390 15.956900 2.479523 2.803832 1.509014 1.407062 1.636812 1.620439 1.646662 1.331964 1.329613 1.606979 1.484843 1.623803 1.404800 1.295405 1.478986 1.164372 1.379585 1.326099 1.400223 1.167709 1.851075 1.177568 1.221755 1.094716 1.110392 1.054523 1.522159 1.177991 1.065943 1.644195 1.545633 1.344562 1.311708 1.590342 2.195668 1.292231 1.216113 2.454010 1.782880 1.390195 1.921523 2.121932 1.110331 1.151606 1.776479 1.235483 1.107621 1.093839 1.139597 1.183845 1.207618 1.411548 1.765065 1.222079 1.228292 0.842566 0.943674 1.401797 1.612731 1.409570 1.039920 1.198132 1.205184 1.441542 1.496521 1.613673 1.878638 1.360604 1.290466 1.500199 1.396616 1.393495 1.369633 1.050577 1.452033 1.695107 1.281755 1.335919 1.701239 1.997044 1.852329 1.517330 1.583353 1.541244 2.011441 1.010974 1.912643 1.882598 1.482796 2.130041 1.391756 2.187414 2.506131 2.600965 2.291093 1.556261 1.996200 1.716764 2.392757 2.403825 2.272068 1.727651 2.182144 2.235327 2.485682 2.822575 1.937695 2.210950 2.924454 2.667957 2.511485 2.391568 2.762317 2.885784 2.933404 2.921950 2.885355 2.977801 3.092263 3.187921 3.026655 2.899891 2.898088 2.895422 2.676863 2.853461 2.865800 2.623235 2.586192 2.679406 2.701968 2.589455 2.634189 2.618857 2.839783 2.794504 2.715517 2.606995 2.808597 3.181169 2.972019 2.917559 5.058666 5.377104 57.409867 57.409003 57.405873 57.405794 57.400844 57.399883 57.398172 57.398337 57.388217 57.391880 57.383575 57.380993 105.849305 105.839799 6.133532773763D+02 PT1146.400S 2017-11-28T00:48:14.000+01:00 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 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 H H H H -0.296000 -0.228257 0.278766 -0.296082 -0.736087 -0.725817 -0.725801 0.201538 0.208684 -0.356736 -0.335267 -0.224794 -0.225782 -0.225550 0.233185 0.233328 0.216352 0.221511 0.216385 0.210720 0.213908 0.238351 0.210707 0.213911 0.238366 0.268451 0.265207 0.236774 0.234869 0.235157 0.00000 -9.92082 -9.91999 -9.91772 -9.91680 -9.91632 -9.91583 -9.88798 -9.88119 -9.88117 -1.00273 -0.92451 -0.78812 -0.74981 -0.70171 -0.68491 -0.63845 -0.61905 -0.61524 -0.57465 -0.55410 -0.51358 -0.48287 -0.47866 -0.43847 -0.42957 -0.41751 -0.40696 -0.39325 -0.38868 -0.38669 -0.38293 -0.37651 -0.35842 -0.34080 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13237 0.85930 0.94648 0.90678 0.97743 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0.24669 1.17445 0.81415 0.75963 0.52512 0.93671 0.91870 0.73726 0.11410 0.00389 0.23893 0.51275 0.25774 0.51281 0.25785 0.51051 0.27681 0.50997 0.27125 0.51053 0.27673 0.51096 0.28303 0.51082 0.28087 0.50979 0.25802 0.51095 0.28310 0.51079 0.28080 0.50978 0.25810 0.51038 0.21926 0.51250 0.22433 0.51534 0.25139 0.51545 0.25390 0.51543 0.25243 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 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 H H H H -0.300522 -0.258017 0.243439 -0.270813 -0.711831 -0.700973 -0.701048 0.205189 0.212342 -0.342064 -0.337762 -0.221724 -0.218919 -0.222941 0.229515 0.229335 0.212684 0.218785 0.212744 0.206018 0.208312 0.232187 0.205948 0.208407 0.232116 0.270357 0.263174 0.233273 0.230651 0.232139 0.00000 7.12071509e-02 8.56387124e-01 -3.52667704e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1810 2.1767 -0.0896 2.1861 -67.5922 -86.5685 -87.0576 -1.7887 0.2107 -0.1683 12.8139 -6.1624 -6.6515 -1.7887 0.2107 -0.1683 -80.5533 15.8050 14.2939 -25.7017 -3.8318 2.9910 -0.9455 -10.5395 2.4788 1.3346 -4024.6388 -801.4265 -281.2043 -6.9506 -10.5068 -27.7055 9.9337 -17.8158 13.2247 -788.7248 -819.2943 -182.9553 -0.9266 -3.8116 -11.7953 0 -616.5287726 2.608E-9 2.821E-5 9.5268079,-4.5815835,-4.9452244,-1.3298544,0.1566559,-0.125105 C01 [X(C12H16O2)] 0.0712072 0.8563871 -0.0352668 @ -0.000126146 -0.000009599 -0.000003058 -0.000028593 0.000039450 -0.000009150 0.000018023 0.000018937 -0.000005635 0.000032726 -0.000036574 0.000010482 -0.000027901 -0.000001721 0.000008361 -0.000004532 -0.000028152 -0.000031440 -0.000001381 -0.000007165 0.000024251 0.000176344 -0.000046153 0.000031278 -0.000069389 0.000049996 -0.000006454 0.000030849 -0.000000926 -0.000002203 -0.000007920 -0.000017042 -0.000000824 -0.000008912 -0.000006615 -0.000001509 0.000007808 -0.000003270 -0.000000356 -0.000007646 -0.000004353 -0.000001344 -0.000002719 0.000006696 -0.000003874 0.000012251 0.000014232 -0.000020160 0.000005148 -0.000003446 0.000009447 0.000014448 0.000011213 0.000005296 0.000004029 0.000002133 -0.000009407 0.000003916 -0.000013370 0.000010021 -0.000001355 0.000017040 0.000009340 -0.000020187 0.000017676 0.000001174 0.000000488 -0.000007070 -0.000007748 0.000008572 0.000012916 0.000000350 -0.000001720 0.000006236 -0.000001314 -0.000005617 -0.000006504 -0.000004290 0.000004858 0.000005691 0.000001953 -0.000000981 -0.000008002 -0.000002827 0.000001390 0.000001333 0.000000896 -0.000005850 -0.000003588 -0.000001257 176.12719999999996 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,4,9,8,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s1s2;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219497 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,4,9,8,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s1s2;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4661.inp" -scrdir="/scratch/" chk=000219497-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 000219497 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000175 0.000036 0.029809 0.008525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.682907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.1070376126 172 400 172 52 52 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,4,9,8,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s1s2;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329533 0.000000 2.462412 4.258019 0.000000 1.490496 2.742304 1.542307 0.000000 3.807082 5.120501 1.552691 2.486457 0.000000 2.934518 4.908412 1.550624 2.535724 2.538108 0.000000 2.935622 4.917017 1.550757 2.535703 2.538438 2.542183 0.000000 1.396538 1.257403 3.756128 2.448457 4.932035 4.225434 4.232027 0.000000 2.399229 2.442905 4.851056 3.773753 6.195284 5.062442 5.069705 1.492704 0.000000 3.701090 2.888749 6.160983 4.939854 7.416825 6.406372 6.416999 2.495051 1.419234 0.000000 2.779087 3.715488 4.953020 4.269081 6.449253 4.913421 4.916629 2.549622 1.419285 2.456906 0.000000 4.849981 4.297719 7.297466 6.198971 8.641896 7.406169 7.416813 3.797766 2.450776 1.409743 2.832866 0.000000 4.190053 4.890511 6.313177 5.680073 7.829321 6.163310 6.167478 3.833216 2.449186 2.828811 1.410998 2.452069 0.000000 5.046289 5.125437 7.363835 6.509914 8.823758 7.303793 7.311626 4.320581 2.828603 2.446856 2.449793 1.415620 1.415396 0.000000 2.116133 2.677321 2.205404 1.106497 2.746091 2.790473 3.513608 2.698737 4.082084 5.098566 4.743233 6.405723 6.127441 6.843365 0.000000 2.115735 2.687274 2.205989 1.106498 2.747923 3.513942 2.790130 2.704361 4.086570 5.106171 4.743676 6.412494 6.128438 6.847272 1.794062 0.000000 4.122096 5.121246 2.211750 2.742472 1.106583 2.793520 3.514999 5.096324 6.425332 7.563761 6.807310 8.832578 8.195878 9.112055 2.536404 3.107392 0.000000 4.638601 6.163641 2.193220 3.462105 1.105331 2.782349 2.785569 5.867395 7.035730 8.319829 7.120666 9.485024 8.455374 9.546549 3.765637 3.768738 1.786877 0.000000 4.125089 5.131239 2.212172 2.745546 1.106538 3.514957 2.791954 5.103483 6.432161 7.573366 6.810788 8.841810 8.199783 9.118741 3.109412 2.541838 1.792046 1.786998 0.000000 3.323995 4.913530 2.205763 2.790424 2.780240 1.106616 3.514957 4.411772 5.330209 6.567743 5.355223 7.615784 6.601142 7.631769 2.587934 3.814968 2.577608 3.122890 3.806530 0.000000 3.940362 5.986284 2.195157 3.500605 2.795305 1.105680 2.783975 5.276014 6.041313 7.414606 5.736103 8.350839 6.907170 8.131815 3.804857 4.368719 3.155239 2.582853 3.813362 1.788950 0.000000 2.594954 4.731889 2.201654 2.800221 3.508715 1.103962 2.803119 3.830256 4.376583 5.741679 4.016413 6.607985 5.182881 6.374096 3.149760 3.821203 3.806436 3.804797 4.377944 1.788653 1.791918 0.000000 3.327285 4.929903 2.205675 2.791144 2.779356 3.514808 1.106663 4.424462 5.344182 6.587731 5.362407 7.635852 6.610021 7.646940 3.814715 2.588384 3.804472 3.125944 2.574569 4.378030 3.799765 3.825773 0.000000 3.940711 5.993493 2.196101 3.501162 2.797742 2.783836 1.105734 5.280918 6.046425 7.422932 5.737266 8.359086 6.909049 8.137234 4.369012 3.805764 3.816761 2.588692 3.154528 3.800645 2.567693 3.148046 1.788834 0.000000 2.594828 4.739128 2.201690 2.798913 3.508906 2.804234 1.103998 3.835996 4.383740 5.752236 4.019565 6.618837 5.187299 6.382319 3.820506 3.146802 4.377644 3.807811 3.804904 3.826088 3.150878 2.612650 1.788772 1.791733 0.000000 4.036220 2.542958 6.416253 5.036907 7.512866 6.795287 6.807537 2.664574 2.167305 1.095067 3.439025 2.190011 3.923603 3.448959 5.053148 5.063159 7.564280 8.494599 7.575836 6.849320 7.854520 6.271915 6.872270 7.864631 6.283711 0.000000 2.416583 4.022153 4.198979 3.821082 5.741230 4.061813 4.059976 2.766377 2.174110 3.442738 1.093501 3.926279 2.184407 3.446363 4.415607 4.412660 6.183347 6.300518 6.183697 4.642336 4.785750 3.121677 4.641523 4.782373 3.118795 4.331569 0.000000 5.825948 4.958759 8.286832 7.110090 9.580955 8.428277 8.440566 4.668770 3.443328 2.174528 3.928180 1.095315 3.444719 2.181012 7.246829 7.255051 9.725310 10.462499 9.736021 8.581943 9.396172 7.656297 8.604976 9.406100 7.668693 2.527393 5.021591 0.000000 4.834431 5.853366 6.702779 6.295745 8.250923 6.413920 6.415389 4.720905 3.442060 3.924266 2.175005 3.444246 1.095458 2.179915 6.807898 6.806951 8.681859 8.759172 8.683746 6.934039 7.016753 5.369123 6.938470 7.015931 5.370696 5.019052 2.518281 4.349220 0.000000 6.115491 6.199866 8.391263 7.588064 9.871626 8.269125 8.276986 5.416379 3.924470 3.439351 3.441618 2.180877 2.180385 1.095867 7.925847 7.929621 10.173461 10.562249 10.180090 8.607994 9.049770 7.296828 8.623279 9.055188 7.305114 4.357581 4.352546 2.512116 2.509954 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,4,9,8,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s1s2;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5819450 0.3157434 0.2802697 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= 6786 NPrTT= 34272 LenC2= 6180 LenP2D= 20592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.208504276372 -616.192715312198 0.015788964174 -616.386896181760 -0.194180869562 -615.786310236004 0.600585945755 -616.479662163827 -0.693351927823 -616.526356296816 -0.046694132989 -616.528488507904 -0.002132211089 -616.528621782593 -0.000133274688 -616.528633323630 -0.000011541038 -616.528768652391 -0.000135328761 -616.528768374338 0.000000278053 -616.528768908573 -0.000000534235 -616.528768923659 -0.000000015086 -616.528768980479 -0.000000056820 -616.528768981224 -0.000000000745 -616.528768981270 -0.000000000046 -616.528768981273 -0.000000000002 -616.528768981 17 6.133532905120e+02 -3.154235365747e+03 1.065246268641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.84D+02 8.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.19D+02 2.83D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 4.58D-01 9.62D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.44D-04 1.48D-03. 52 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 2.17D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.35D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.36D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.799 -7.208 137.827 0.181 0.077 82.355 293.837 -12.106 289.125 0.445 0.254 125.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.200S 2017-11-28T00:53:41.000+01:00 -18.80172 -18.75455 -10.02509 -9.94892 -9.92822 -9.92082 -9.91999 -9.91772 -9.91680 -9.91632 -9.91583 -9.88798 -9.88119 -9.88117 -1.00273 -0.92450 -0.78812 -0.74981 -0.70171 -0.68491 -0.63845 -0.61905 -0.61525 -0.57465 -0.55410 -0.51358 -0.48286 -0.47866 -0.43847 -0.42957 -0.41751 -0.40696 -0.39325 -0.38868 -0.38669 -0.38293 -0.37651 -0.35842 -0.34080 -0.33091 -0.32638 -0.32100 -0.31833 -0.31548 -0.30672 -0.28847 -0.28595 -0.28031 -0.25302 -0.23651 -0.23592 -0.22498 -0.08491 -0.04638 0.00388 0.05335 0.07134 0.09626 0.10289 0.11122 0.11364 0.12308 0.12621 0.12942 0.13508 0.14604 0.15230 0.15578 0.15707 0.16234 0.16374 0.17800 0.18130 0.18969 0.19480 0.20634 0.20890 0.22520 0.22670 0.23889 0.23895 0.25760 0.26197 0.27673 0.28245 0.28511 0.28528 0.28770 0.29212 0.31124 0.32295 0.33528 0.34181 0.35218 0.36164 0.36230 0.36807 0.37070 0.37935 0.38382 0.38516 0.38922 0.39391 0.40611 0.41364 0.41397 0.42849 0.44218 0.46272 0.48151 0.48932 0.49174 0.51674 0.52683 0.54614 0.55136 0.58907 0.60347 0.61316 0.62229 0.65713 0.69729 0.70637 0.73031 0.76584 0.78357 0.84953 0.85233 0.88248 0.90070 0.92073 0.93109 0.94435 0.95834 0.96958 0.99189 1.01987 1.03592 1.05303 1.05719 1.06361 1.11637 1.12238 1.12561 1.14666 1.15630 1.16260 1.17811 1.23210 1.25878 1.27368 1.28353 1.29383 1.32672 1.36139 1.48141 1.67561 1.78878 22.27641 22.47682 22.48266 22.54568 22.57930 22.60574 22.63863 22.64137 22.65488 22.66973 22.67923 22.76745 41.52243 41.56514 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 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 H H H H -0.300526 -0.258018 0.243493 -0.270818 -0.711816 -0.700980 -0.701102 0.205197 0.212336 -0.342064 -0.337764 -0.221729 -0.218924 -0.222935 0.229481 0.229355 0.212668 0.218778 0.212746 0.206019 0.208319 0.232187 0.205960 0.208408 0.232126 0.270360 0.263176 0.233277 0.230654 0.232137 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 O O C C C C C C C C C C C C -0.300526 -0.258018 0.243493 0.188019 -0.067625 -0.054455 -0.054607 0.205197 0.212336 -0.071705 -0.074588 0.011549 0.011730 0.009202 0.00000 -7.73042967e-02 -8.56607293e-01 2.01094184e-03 1.86799078e+02 -7.20757825e+00 1.37826767e+02 1.81128256e-01 7.72730647e-02 8.23546197e+01 -3.8224 0.0006 0.0006 0.0008 6.7203 11.5288 25.5297 41.5007 66.5071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5216 41.2903 66.4578 69.0379 132.6641 182.1909 182.8519 213.4387 226.3387 241.1444 250.6139 287.5151 317.1998 354.1720 396.4672 404.4938 407.5787 443.0439 446.1174 529.8677 614.4119 654.1284 680.3619 702.1223 736.7116 795.2081 816.7548 865.3947 902.9221 903.1309 926.5656 933.1521 945.5605 949.6747 953.9331 990.7008 996.2341 1008.6626 1021.3995 1026.7309 1044.0325 1061.5820 1088.2911 1173.8615 1180.7901 1181.9640 1220.2413 1245.6890 1279.1746 1285.1130 1315.0285 1348.5281 1370.8114 1373.7940 1389.6042 1401.6868 1437.7872 1457.4524 1458.1865 1465.3863 1468.0348 1478.5325 1482.3395 1482.9015 1495.8680 1583.8547 1611.4111 1618.5689 2968.3171 2972.7333 2977.3037 2991.4151 3056.4239 3061.6592 3067.6753 3069.3426 3074.7645 3083.7490 3088.6551 3129.3552 3142.2998 3154.7094 3166.8662 3177.8179 3.2475 3.4987 5.4410 4.1133 3.2029 3.1448 1.2404 3.1160 3.8821 1.0387 1.1108 4.0705 2.0460 3.1019 1.9824 2.8257 3.1646 3.6502 3.0791 4.9523 6.4412 6.8758 5.0332 1.5912 3.9521 2.1886 6.0033 1.2444 1.9340 3.1070 1.7900 1.3961 1.2108 2.3261 1.4221 6.2578 1.3823 1.3287 2.7039 1.4587 1.4227 2.8357 1.8646 1.0563 1.3298 1.1276 2.5196 3.7749 2.9466 1.9749 1.3224 1.5072 1.2109 1.2032 9.9309 1.2190 2.2458 1.0494 1.0745 1.0498 1.0474 2.2824 1.0565 1.0598 1.0732 6.9619 6.3109 9.6158 1.0353 1.0353 1.0368 1.0558 1.1066 1.1002 1.0994 1.1007 1.0986 1.0997 1.0989 1.0855 1.0891 1.0939 1.0976 1.0979 0.0012 0.0035 0.0142 0.0116 0.0332 0.0615 0.0244 0.0836 0.1172 0.0356 0.0411 0.1983 0.1213 0.2293 0.1836 0.2724 0.3097 0.4221 0.3611 0.8192 1.4326 1.7334 1.3727 0.4622 1.2638 0.8154 2.3595 0.5491 0.9290 1.4931 0.9054 0.7163 0.6378 1.2360 0.7625 3.6187 0.8083 0.7965 1.6620 0.9060 0.9137 1.8829 1.3011 0.8576 1.0924 0.9282 2.2104 3.4512 2.8407 1.9216 1.3473 1.6149 1.3406 1.3379 11.2985 1.4111 2.7353 1.3134 1.3461 1.3282 1.3299 2.9397 1.3678 1.3731 1.4149 10.2898 9.6551 14.8423 5.3743 5.3906 5.4150 5.5667 6.0907 6.0763 6.0958 6.1096 6.1193 6.1616 6.1764 6.2629 6.3360 6.4140 6.4859 6.5324 0.2497 0.7795 1.1999 0.6740 0.7579 0.3219 0.1004 2.0384 4.2643 0.1601 1.6879 5.9791 0.3132 3.0756 0.4925 0.0001 1.5863 0.3919 2.2116 0.3099 0.3964 6.8059 14.3691 90.3280 0.3392 22.8699 3.0318 0.0948 1.1040 5.4604 26.6364 1.9869 0.1906 40.1033 3.8907 0.4529 0.1004 0.4229 76.4760 0.6884 0.6699 230.6731 43.3725 0.0679 0.2719 47.4718 75.9454 290.6536 6.6238 6.4745 2.7903 18.8923 25.1948 24.3416 2.5011 12.6612 15.4884 0.0298 2.5868 0.9627 0.2420 7.1483 13.3433 13.6514 27.5417 47.8061 14.6635 147.4159 31.1539 43.9503 16.2000 21.9632 1.8920 3.3662 11.6613 74.4727 75.9450 3.7532 77.5552 0.2897 11.1160 16.3073 22.4550 8.8241 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 1 1 1 1 0.00 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