Gaussian 09 GINC-KIMIK2020 CBGUSER 000238949 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:11,8,6,5,7,12,13,10,9,15,14,16,1,3,2,4/E:(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32O1OOOCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s8;s10;s10;s2s13;s3s12;s4s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29713.inp" -scrdir="/scratch/" chk=000238949.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 9 14 30 15 31 16 32 6 7 17 18 8 19 20 9 21 22 11 23 24 10 12 13 25 26 27 15 28 14 29 16 16 1.2104 1.3653 1.0027 1.376 0.9915 1.376 0.9995 1.5336 1.5342 1.1111 1.1076 1.5354 1.1079 1.1068 1.5132 1.112 1.107 1.5268 1.1075 1.1082 1.5086 1.4011 1.3967 1.0964 1.0959 1.0959 1.3987 1.0888 1.4031 1.0902 1.4129 1.4081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 11 11 23 1 1 7 9 9 12 8 8 8 25 25 26 10 10 15 10 10 14 2 2 13 3 3 12 4 4 14 2 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 31 32 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 10 10 12 13 13 25 26 27 26 27 27 15 28 28 14 29 29 13 16 16 12 16 16 14 15 15 110.8521 111.5841 109.9529 112.3054 109.9797 109.9633 109.3004 109.1495 105.9379 111.2894 109.982 110.2009 109.5443 109.6922 105.9926 111.1932 109.3916 110.5879 107.8971 112.2605 105.2731 111.6118 109.9764 109.8117 109.7257 109.6697 105.8842 122.508 120.6791 116.7733 117.8714 120.6343 121.4882 111.6127 111.7211 111.1697 107.3535 107.3329 107.4146 118.9034 120.0474 121.0373 119.1116 121.9811 118.9033 117.2575 122.1376 120.6045 124.1198 114.8454 121.0348 116.5283 124.6188 118.8528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 32 32 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 1 1 7 7 9 9 13 13 9 9 12 12 10 10 28 28 10 10 29 29 2 2 13 13 3 3 12 12 2 2 3 3 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 13 16 12 16 14 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 23 24 11 23 24 11 23 24 1 10 1 10 1 10 25 26 27 25 26 27 25 26 27 12 13 12 13 15 28 15 28 14 29 14 29 3 16 3 16 2 16 2 16 4 15 4 15 4 14 4 14 179.5374 -0.6736 -2.9974 176.9874 178.2121 -1.6963 179.6777 -58.7399 57.7582 -58.3654 63.2171 179.7151 57.9253 179.5077 -63.9942 73.6796 -167.2488 -51.7474 -48.6631 70.4085 -174.09 -164.1051 -45.0335 70.4679 -179.8452 -57.8202 58.315 58.3179 -179.6571 -63.5219 -57.631 64.394 -179.4708 54.9171 -127.3602 -65.0452 112.6775 179.4051 -2.8722 -60.0394 60.1707 -179.8459 177.7913 -61.9986 57.9848 61.8824 -177.9076 -57.9241 42.5297 -136.5833 -135.2373 45.6497 -179.7965 -1.0383 -0.6916 178.0666 179.4293 0.1675 0.3488 -178.913 -179.624 0.3921 1.6305 -178.3534 -179.9087 0.2988 -0.624 179.5836 -0.2798 179.6341 179.5023 -0.5838 0.1548 -179.7516 -179.8599 0.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7323 LenP2D= 23970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.35D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00296 0.00323 0.00404 0.00412 0.00682 0.01502 0.01815 0.01958 0.01980 0.02009 0.02018 0.02045 0.02078 0.02089 0.02140 0.02150 0.02158 0.03264 0.03498 0.03504 0.03650 0.04007 0.04811 0.04815 0.04852 0.05355 0.05487 0.05572 0.08310 0.08380 0.08438 0.09178 0.12188 0.12251 0.12294 0.13308 0.15331 0.15802 0.15996 0.16001 0.16009 0.16042 0.16123 0.16416 0.21885 0.21977 0.22283 0.23032 0.23436 0.23650 0.24129 0.24749 0.25020 0.25040 0.25080 0.26843 0.27946 0.28829 0.29054 0.29453 0.30966 0.32446 0.32514 0.32572 0.32798 0.32833 0.32868 0.32913 0.33158 0.33351 0.34105 0.34145 0.34328 0.34560 0.35147 0.38269 0.41179 0.42045 0.43271 0.44380 0.44950 0.47279 0.47490 0.48549 0.48732 0.49761 0.49878 0.51638 0.87785 RFO step: Lambda=-2.63555293D-07. 1 2 3 0.00143942 0.00000117 0.00000000 0.00000100 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.39749 2.63986 1.87698 2.67013 1.86482 2.64659 1.87488 2.92149 2.91397 2.09167 2.09535 2.92027 2.09159 2.09967 2.89853 2.09854 2.09564 2.91779 2.09718 2.09572 2.83768 2.69023 2.68428 2.09060 2.09136 2.08958 2.64715 2.07206 2.66010 2.06441 2.67247 2.67128 1.90879 1.95148 1.91119 1.98083 1.90043 1.90620 1.90258 1.89915 1.87158 1.96750 1.90389 1.91084 1.90672 1.90514 1.86705 1.98796 1.92653 1.92306 1.87313 1.90266 1.84437 1.96989 1.90870 1.90164 1.91250 1.91151 1.85611 2.11360 2.09634 2.07312 2.05072 2.13584 2.09661 1.93439 1.93760 1.94718 1.87824 1.88221 1.88152 2.08376 2.05915 2.14027 2.09270 2.12917 2.06131 2.09654 2.09504 2.09161 2.19911 1.97891 2.10517 2.04892 2.13774 2.09652 -3.14048 0.00134 0.01220 -3.13022 3.13995 -0.00183 3.12877 -1.03311 1.00456 -1.03197 1.08934 3.12700 1.00656 3.12786 -1.11766 1.27221 -2.90257 -0.87211 -0.84903 1.25937 -2.99335 -2.88483 -0.77642 1.25405 3.14114 -1.00833 1.01375 1.02144 -3.12804 -1.10596 -1.01460 1.11911 3.14118 0.12023 -3.03863 -2.01776 1.10657 2.27565 -0.88320 -1.03790 1.04849 -3.13565 3.11370 -1.08309 1.01595 1.08392 -3.11287 -1.01383 -0.02842 3.10770 3.13026 -0.01681 3.13830 -0.00181 0.00205 -3.13805 -3.13552 0.00289 0.00046 3.13887 3.13822 -0.00249 -0.00493 3.13754 3.13929 -0.00252 0.00076 -3.14106 0.00169 -3.13972 -3.13968 0.00210 0.00140 -3.14038 -3.14097 0.00043 0.00006 -0.00003 0.00001 -0.00003 0.00002 -0.00007 0.00002 0.00001 0.00006 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00009 0.00004 -0.00009 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00000 0.00008 0.00002 0.00003 0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00009 0.00004 -0.00013 0.00009 -0.00011 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00015 -0.00005 -0.00019 -0.00003 -0.00020 -0.00004 0.00001 0.00019 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00016 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00011 0.00007 -0.00018 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00009 0.00007 0.00003 0.00011 0.00014 0.00008 0.00012 -0.00001 -0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00003 0.00006 0.00003 -0.00004 0.00003 -0.00004 -0.00011 -0.00020 -0.00011 0.00032 0.00021 -0.00009 0.00002 0.00000 0.00005 0.00002 -0.00004 -0.00004 0.00015 0.00017 -0.00034 0.00010 -0.00015 0.00004 0.00004 0.00002 0.00002 0.00001 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-0.00005 0.00016 0.00014 0.00007 0.00070 0.00083 0.00035 0.00035 0.00048 0.00000 0.00045 0.00058 0.00011 -0.00063 -0.00052 -0.00059 -0.00057 -0.00046 -0.00053 -0.00052 -0.00041 -0.00048 0.00051 -0.00017 0.00044 -0.00025 0.00067 -0.00001 0.00015 0.00017 0.00024 0.00004 0.00006 0.00013 0.00012 0.00014 0.00022 0.00082 -0.00005 0.00149 0.00062 -0.00041 -0.00046 0.00044 0.00039 0.00071 0.00056 -0.00017 -0.00033 0.00008 -0.00030 0.00013 -0.00025 -0.00016 -0.00023 -0.00001 -0.00008 0.00009 0.00030 0.00016 0.00037 -0.00022 -0.00044 0.00011 -0.00011 2.39753 2.63975 1.87698 2.66994 1.86484 2.64634 1.87489 2.92154 2.91429 2.09164 2.09528 2.92029 2.09150 2.09967 2.89831 2.09859 2.09572 2.91783 2.09717 2.09572 2.83743 2.69038 2.68405 2.09055 2.09131 2.08957 2.64699 2.07201 2.66021 2.06444 2.67244 2.67150 1.90907 1.95167 1.91152 1.98098 1.90067 1.90606 1.90250 1.89892 1.87164 1.96759 1.90380 1.91088 1.90671 1.90514 1.86701 1.98829 1.92643 1.92290 1.87311 1.90284 1.84411 1.97002 1.90871 1.90159 1.91251 1.91144 1.85607 2.11377 2.09647 2.07281 2.05094 2.13565 2.09657 1.93436 1.93772 1.94723 1.87820 1.88213 1.88148 2.08380 2.05883 2.14056 2.09276 2.12926 2.06116 2.09629 2.09527 2.09163 2.19907 1.97894 2.10518 2.04907 2.13769 2.09643 -3.14022 0.00167 0.00855 -3.13351 3.13978 -0.00222 3.12864 -1.03325 1.00433 -1.03193 1.08936 3.12695 1.00671 3.12801 -1.11759 1.27290 -2.90175 -0.87175 -0.84869 1.25985 -2.99335 -2.88437 -0.77584 1.25415 3.14051 -1.00885 1.01316 1.02087 -3.12850 -1.10649 -1.01512 1.11870 3.14071 0.12074 -3.03880 -2.01733 1.10633 2.27632 -0.88322 -1.03775 1.04865 -3.13541 3.11374 -1.08304 1.01609 1.08405 -3.11273 -1.01361 -0.02760 3.10765 3.13175 -0.01618 3.13788 -0.00226 0.00248 -3.13766 -3.13481 0.00345 0.00028 3.13854 3.13831 -0.00278 -0.00481 3.13729 3.13914 -0.00275 0.00075 -3.14114 0.00178 -3.13942 -3.13951 0.00247 0.00118 -3.14082 -3.14086 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000028 0.005037 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.290803e-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 R31 R32 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 9 14 30 15 31 16 32 6 7 17 18 8 19 20 9 21 22 11 23 24 10 12 13 25 26 27 15 28 14 29 16 16 1.2687 1.397 0.9933 1.413 0.9868 1.4005 0.9921 1.546 1.542 1.1069 1.1088 1.5453 1.1068 1.1111 1.5338 1.1105 1.109 1.544 1.1098 1.109 1.5016 1.4236 1.4205 1.1063 1.1067 1.1058 1.4008 1.0965 1.4077 1.0924 1.4142 1.4136 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 15 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 11 11 23 1 1 7 9 9 12 8 8 8 25 25 26 10 10 15 10 10 14 2 2 13 3 3 12 4 4 14 2 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 31 32 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 10 10 12 13 13 25 26 27 26 27 27 15 28 28 14 29 29 13 16 16 12 16 16 14 15 15 109.3658 111.8113 109.5031 113.4929 108.8868 109.2175 109.0099 108.8132 107.2337 112.7297 109.0851 109.4831 109.2469 109.1565 106.9741 113.9015 110.3818 110.1831 107.3225 109.0146 105.6748 112.8664 109.3605 108.9558 109.5781 109.5215 106.347 121.1005 120.1114 118.7807 117.4976 122.3747 120.127 110.8324 111.0161 111.5653 107.615 107.8427 107.8029 119.3905 117.9808 122.6286 119.9029 121.9925 118.1043 120.1229 120.0368 119.8403 125.9996 113.3832 120.6172 117.3945 122.4836 120.1219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 31 31 32 32 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 1 1 7 7 9 9 13 13 9 9 12 12 10 10 28 28 10 10 29 29 2 2 13 13 3 3 12 2 2 3 3 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 13 16 12 16 14 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 23 24 11 23 24 11 23 24 1 10 1 10 1 10 25 26 27 25 26 27 25 26 27 12 13 12 13 15 28 15 28 14 29 14 29 3 16 3 16 2 16 2 16 4 15 4 15 4 14 4 -179.9361 0.0768 0.699 -179.3483 179.9059 -0.1049 179.2653 -59.1927 57.5568 -59.1276 62.4144 179.1639 57.6714 179.2134 -64.0371 72.8922 -166.3051 -49.9679 -48.6461 72.1566 -171.5063 -165.2883 -44.4856 71.8515 179.9743 -57.773 58.0834 58.524 -179.2232 -63.3668 -58.1326 64.1202 179.9766 6.8885 -174.1004 -115.6092 63.402 130.385 -50.6039 -59.4673 60.0739 -179.6595 178.4022 -62.0567 58.2099 62.1043 -178.3546 -58.0879 -1.6281 178.0582 179.3507 -0.9629 179.8111 -0.1034 0.1173 -179.7972 -179.6522 0.1655 0.0262 179.8438 179.8069 -0.1426 -0.2827 179.7678 179.8683 -0.1445 0.0436 -179.9692 0.0969 -179.8925 -179.8902 0.1203 0.0803 -179.9308 -179.9642 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:11,8,6,5,7,12,13,10,9,15,14,16,1,3,2,4/E:(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32O1OOOCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s8;s10;s10;s2s13;s3s12;s4s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847856 0.000000 5.247190 4.777666 0.000000 6.384039 2.754845 2.770423 0.000000 2.966285 6.015680 7.372199 7.620739 0.000000 3.702381 5.381324 7.579972 7.357397 1.533605 0.000000 2.392351 5.252264 6.102893 6.511874 1.534215 2.547901 0.000000 4.820433 6.652223 9.009339 8.747039 2.533668 1.535446 3.907675 0.000000 1.210377 4.888226 4.944124 5.684303 2.514380 3.157828 1.513189 4.524709 0.000000 2.367280 3.641000 3.702226 4.175766 3.707611 3.922273 2.573330 5.388947 1.508551 0.000000 5.879452 6.598625 9.528841 8.894825 3.893599 2.532871 5.080643 1.526758 5.527364 6.094266 0.000000 2.907251 4.175759 2.451331 3.729197 4.946100 5.281648 3.718941 6.713231 2.493008 1.401120 7.414582 0.000000 3.521122 2.363810 4.180036 3.669572 3.984249 3.734005 3.069253 5.194252 2.524604 1.396668 5.614688 2.440919 0.000000 4.707895 1.365303 3.646875 2.372056 5.376887 5.016909 4.419703 6.417848 3.805394 2.413778 6.629743 2.811330 1.403137 0.000000 4.266743 3.695170 1.375994 2.465299 6.115684 6.246205 4.885088 7.690863 3.779616 2.411244 8.201811 1.398743 2.806929 2.428845 0.000000 5.023323 2.431636 2.346113 1.376032 6.314624 6.156244 5.187523 7.583715 4.310210 2.801987 7.877791 2.443364 2.446198 1.412946 1.408087 0.000000 2.632359 6.747884 7.592156 8.137857 1.111150 2.179705 2.171491 2.770333 2.670397 4.063606 4.191907 5.146098 4.592512 5.990406 6.418475 6.794366 0.000000 3.914000 6.734575 8.246574 8.445482 1.107566 2.176807 2.166873 2.765119 3.449715 4.620716 4.186275 5.841354 4.829527 6.188508 6.997702 7.164728 1.771223 0.000000 3.286918 4.845892 6.891140 6.677435 2.177323 1.107934 2.790632 2.173319 2.833257 3.381278 2.764285 4.679694 3.186822 4.411781 5.579260 5.489081 2.539185 3.095386 0.000000 4.378771 4.818173 7.598312 7.039971 2.179302 1.106844 2.785880 2.174407 3.573658 4.027174 2.760709 5.428268 3.511491 4.668245 6.229064 5.932616 3.099713 2.544933 1.768715 0.000000 2.743602 6.100069 6.409011 7.112327 2.173337 3.492052 1.112043 4.695401 2.135560 3.233629 5.992103 4.105344 3.932753 5.196800 5.321022 5.795618 2.572633 2.404581 3.843921 3.733546 0.000000 3.294698 4.578468 6.043779 6.057555 2.184908 2.746679 1.107035 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2.737338 4.203176 4.238760 5.129464 4.985295 6.365276 6.469726 7.002047 0.000000 3.897135 7.158094 8.484784 8.763179 1.108811 2.178994 2.170254 2.796782 3.502970 4.768730 4.237747 5.988131 5.094903 6.489572 7.200195 7.421003 1.783770 0.000000 2.640501 7.372752 7.241703 8.195807 2.175801 1.106821 2.818203 2.177330 2.918605 4.192464 2.804368 4.910307 5.076516 6.351860 6.211055 6.837367 2.512348 3.089716 0.000000 3.920669 7.200485 8.144277 8.555476 2.184134 1.111096 2.813378 2.179333 3.637026 4.745718 2.801551 5.786736 5.170199 6.460767 6.952290 7.248996 3.092365 2.537442 1.782592 0.000000 3.106294 5.004953 6.569427 6.576007 2.191748 3.526913 1.110499 4.752167 2.144805 2.881257 6.069971 4.203175 2.971444 4.312473 5.225477 5.276655 2.598480 2.419426 3.871769 3.755823 0.000000 3.203164 4.838924 6.512573 6.455260 2.188054 2.766115 1.108965 4.222735 2.165835 2.816814 5.228100 4.165162 2.831332 4.170430 5.155961 5.165180 3.091146 2.590919 3.059615 2.540200 1.768746 0.000000 5.143424 9.277634 10.075060 10.687841 2.800042 2.181000 4.238287 1.109779 5.206137 6.597555 2.182661 7.611856 7.143239 8.527438 8.912963 9.324186 3.130140 2.564545 3.092879 2.535178 4.855816 4.440669 0.000000 4.249896 9.406555 9.356868 10.397008 2.795827 2.175176 4.240336 1.109009 4.730905 6.208446 2.181357 6.965975 7.071594 8.440402 8.343884 9.003230 2.567276 3.115426 2.522759 3.091475 4.946875 4.752347 1.776039 0.000000 5.026309 9.833830 9.453270 10.591323 4.274517 2.835826 5.315849 2.196105 5.518045 6.751682 1.106296 7.310542 7.625467 8.852849 8.575574 9.277450 4.454904 4.800454 2.613918 3.159495 6.313399 5.425442 3.107559 2.545088 0.000000 5.808654 9.713435 10.171262 10.881702 4.281158 2.843558 5.318137 2.198736 5.936302 7.116540 1.106698 7.934815 7.695948 8.939816 9.136273 9.594189 4.806908 4.464675 3.173028 2.617408 6.246067 5.156820 2.548971 3.108325 1.785969 0.000000 6.234502 10.933939 10.986859 11.975152 4.772872 3.538483 6.094289 2.204953 6.634614 7.983528 1.105759 8.711685 8.742986 10.053043 10.017207 10.631392 4.927762 4.924938 3.818644 3.819414 6.940218 6.226718 2.532029 2.530006 1.787804 1.787676 0.000000 2.422912 5.329526 2.831087 4.656507 5.093366 5.423927 4.183752 6.683307 2.656388 2.166490 7.401835 1.096488 3.442984 3.932586 2.195662 3.454584 4.967890 6.099893 4.666066 5.843279 4.610517 4.615254 7.475601 6.594617 6.901356 7.754841 8.355990 0.000000 4.081122 2.634741 5.320795 4.554303 4.175574 4.978392 2.664222 6.460412 2.824049 2.203497 7.465307 3.467093 1.092439 2.150295 3.916125 3.419551 4.780967 4.526011 5.040314 4.787306 2.469300 2.289856 6.686502 6.865759 7.544482 7.384599 8.484114 4.358079 0.000000 6.814799 0.993253 4.683727 2.230917 7.708221 8.366579 6.171618 9.899113 5.778634 4.412036 10.735045 4.653865 3.249718 1.964238 3.858645 2.451093 8.204805 8.124268 8.195118 8.098450 5.941921 5.782734 10.220238 10.291361 10.639340 10.573621 11.806916 5.738381 3.599643 0.000000 4.950244 5.646595 0.986819 3.713974 7.562035 7.860910 6.489841 9.151450 5.029210 4.017519 9.747603 2.612064 4.751128 4.437122 2.001611 3.221608 7.475539 8.529492 7.062817 8.154122 6.774263 6.745096 9.962120 9.087551 9.149857 10.026219 10.717302 2.527531 5.837369 5.614579 0.000000 6.686657 3.742004 2.217913 0.992146 8.623714 9.104817 7.199390 10.594852 6.140970 4.668687 11.289385 3.896742 4.407016 3.236639 2.504168 1.968144 8.836135 9.363827 8.562398 9.088053 7.215447 7.110495 11.200295 10.773206 10.892955 11.320850 12.352880 4.647767 5.350954 3.210561 3.178429 0.000000 1.1482999 0.1903153 0.1733076 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7085 LenP2D= 23051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.47D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.428742639090 -766.476515727214 -0.047773088124 -766.719131316527 -0.242615589313 -766.748900696906 -0.029769380379 -766.789030163698 -0.040129466792 -766.791668661088 -0.002638497391 -766.791965849138 -0.000297188049 -766.792010054973 -0.000044205835 -766.792015450835 -0.000005395862 -766.792053142625 -0.000037691791 -766.792053266593 -0.000000123968 -766.792053330277 -0.000000063685 -766.792053404875 -0.000000074598 -766.792053416072 -0.000000011197 -766.792053416412 -0.000000000339 -766.792053416513 -0.000000000101 -766.792053416509 0.000000000004 -766.792053417 17 7.637995624572e+02 -3.952053980706e+03 1.341555424354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01255986e+00 -3.55363422e-01 -2.33462843e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 1 1 -0.020201954 -0.026709562 0.073151021 0.014818338 0.024552336 -0.015191866 0.023408465 -0.010280310 0.012778203 0.025484395 0.004172680 0.002318853 -0.006389021 -0.005127739 0.000049993 -0.003011057 -0.002492914 0.002329657 -0.005070435 -0.006376184 -0.011454914 -0.000231394 0.000393065 0.000608573 0.029055869 0.024612519 -0.065443355 -0.012961839 -0.009370382 0.003140213 -0.004686979 0.003927329 0.000991980 0.005675750 0.001597696 0.003799259 0.001826465 0.002524328 -0.005260064 -0.006120741 -0.012046106 0.008180867 -0.012735372 0.004865520 -0.006300204 -0.020782541 -0.004289536 -0.000501137 0.001986703 0.000930048 -0.001483198 -0.000714931 0.001479731 -0.001089940 -0.000295928 0.000536582 0.001766152 -0.000349838 0.000103280 -0.002727786 0.000925271 0.000871389 0.003318789 0.000352641 0.000732641 0.002819080 0.000342851 -0.000922778 -0.001339382 0.001024369 -0.000577452 0.000607042 0.004219189 0.001969948 0.004515326 0.002117421 0.001358550 -0.006371265 -0.006162160 0.002942712 0.000933705 -0.001052448 -0.003950954 0.003152562 -0.000548104 0.000905494 -0.001477629 -0.007743418 -0.003528807 0.001151690 0.002500475 0.003539064 -0.002689496 -0.004680043 0.003657815 -0.004282729 0.073151021 0.013196269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.808813525435 -766.808899035452 -0.000085510017 -766.808899000432 0.000000035020 -766.808887494743 0.000011505689 -766.808887319154 0.000000175590 -766.808887768583 -0.000000449429 -766.808887851758 -0.000000083175 -766.808887864950 -0.000000013192 -766.808887865070 -0.000000000119 -766.808887865140 -0.000000000070 -766.808887865154 -0.000000000015 -766.808887865 11 7.631185377119e+02 -3.889992093441e+03 1.310942329742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85916 0.97408 0.87047 1.30000 0.96687 1.10027 0.42071 0.35765 0.25115 1.13230 0.85945 0.94815 0.90049 1.05560 1.30460 1.09657 0.25760 0.51877 0.36380 1.13225 0.85954 0.93962 0.90171 1.15508 1.32350 0.98841 0.42357 0.53756 0.22850 1.13225 0.85953 0.94139 0.90126 1.00760 1.31028 1.14828 0.26843 0.52541 0.36884 1.17429 0.81421 0.72158 0.64357 0.84691 0.89295 0.91736 0.07377 0.14760 0.14895 1.17431 0.81426 0.72529 0.60981 0.87001 0.86806 0.91531 0.07996 0.11656 0.18747 1.17425 0.81412 0.72228 0.67181 0.88041 0.91700 0.88489 0.09760 0.19710 0.16952 1.17431 0.81429 0.72452 0.60920 0.86436 0.87795 0.90716 0.09910 0.11253 0.16554 1.17465 0.81373 0.79055 0.36638 0.91690 0.66124 0.87183 0.02888 0.18695 0.07396 1.17435 0.81386 0.75098 0.46893 0.89860 0.79929 0.90919 -0.10845 0.22421 -0.33766 1.17426 0.81436 0.72482 0.68523 0.91017 0.87919 0.90911 0.21781 0.16346 0.22029 1.17427 0.81406 0.73914 0.57884 0.89467 0.80327 0.94712 0.13470 0.24574 0.22656 1.17429 0.81400 0.74381 0.58830 0.90418 0.79472 0.94103 0.11515 0.24603 0.17648 1.17438 0.81393 0.76838 0.31207 0.93486 0.83380 0.78656 -0.03337 0.20054 -0.00920 1.17437 0.81394 0.76424 0.31435 0.89303 0.85515 0.80839 -0.05825 0.21526 -0.03347 1.17430 0.81397 0.76283 0.33008 0.75802 0.86772 0.94903 0.01849 0.22042 0.12466 0.51027 0.27290 0.51375 0.29446 0.51280 0.25616 0.51372 0.31116 0.50722 0.25203 0.50855 0.26292 0.51430 0.29907 0.51372 0.28634 0.51075 0.27635 0.51104 0.28177 0.51157 0.27462 0.50435 0.21747 0.51233 0.21665 0.47293 0.14040 0.47663 0.14197 0.46631 0.13021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O 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 -0.232900 -0.437345 -0.489746 -0.463277 -0.381179 -0.361040 -0.528971 -0.348958 0.114935 0.406712 -0.698705 -0.558362 -0.497996 0.218051 0.253006 -0.019527 0.216835 0.191794 0.231032 0.175122 0.240751 0.228533 0.186629 0.199935 0.212905 0.207195 0.213812 0.278180 0.271019 0.386674 0.381397 0.403487 0.00000 9.29726325e-01 7.99255724e-02 3.35634957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3631 0.2032 0.8531 2.5206 -85.9764 -98.6026 -91.5346 -0.6813 12.3225 0.5450 6.0615 -6.5648 0.5033 -0.6813 12.3225 0.5450 111.7740 59.4366 96.4085 11.1922 18.7911 26.5386 33.8607 16.5083 16.5514 -9.0541 -6348.7476 -425.3599 -917.2722 291.2852 125.0298 263.0565 -24.7498 222.4386 -41.0156 -1228.9834 -1196.1345 -233.5286 -28.5803 49.0591 71.2237 0 -766.8088879 8.273E-9 3.756E-5 4.5065663,-4.8807417,0.3741753,-0.506552,9.1614907,0.4051837 C01 [X(C12H16O4)] 0.9297263 0.0799256 0.335635 @ -0.000001220 -0.000028337 0.000061689 -0.000049449 -0.000007751 0.000023105 -0.000027634 -0.000086394 -0.000045162 -0.000086333 -0.000018064 0.000029731 -0.000070541 -0.000002094 0.000026216 -0.000014821 -0.000005092 0.000004849 0.000065899 -0.000006656 0.000049774 0.000011295 0.000022539 0.000002929 0.000046201 0.000023076 -0.000080747 -0.000063011 0.000033802 -0.000048961 -0.000007851 0.000008511 -0.000007639 0.000121588 -0.000037202 0.000055021 -0.000091851 -0.000013898 0.000063324 0.000068749 -0.000009899 -0.000006796 -0.000046262 0.000020084 0.000070113 0.000084594 0.000048225 -0.000111412 0.000013333 -0.000003677 -0.000015378 0.000025810 0.000020937 0.000012210 -0.000014859 -0.000009820 -0.000028757 -0.000001860 0.000004254 0.000000060 0.000019177 -0.000019804 -0.000025652 0.000017163 0.000012951 -0.000028957 -0.000000133 0.000002292 0.000005410 0.000003085 0.000003699 -0.000000360 -0.000008598 -0.000000692 -0.000009796 -0.000004604 -0.000003439 0.000022292 0.000008533 0.000008567 0.000006460 -0.000016627 -0.000000771 -0.000032449 -0.000015637 -0.000001436 -0.000015096 0.000013917 -0.000003960 -0.000011847 -0.000000607 0.000048792 0.000028893 0.000022555 0.000001259 0.000006935 208.12599999999992 AuxInfo=1/0/N:11,8,6,5,7,12,13,10,9,15,14,16,1,3,2,4/E:(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32O1OOOCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s8;s10;s10;s2s13;s3s12;s4s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000238949 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:11,8,6,5,7,12,13,10,9,15,14,16,1,3,2,4/E:(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32O1OOOCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s8;s10;s10;s2s13;s3s12;s4s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30558.inp" -scrdir="/scratch/" chk=000238949-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 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 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 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 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| 0.000143 0.000046 0.040946 0.012432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.559485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.1223164712 192 448 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:11,8,6,5,7,12,13,10,9,15,14,16,1,3,2,4/E:(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32O1OOOCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s8;s10;s10;s2s13;s3s12;s4s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.101358 0.000000 5.175762 4.795360 0.000000 6.430706 2.758072 2.728963 0.000000 2.836364 6.781815 7.582288 8.099847 0.000000 3.245408 7.474902 7.953915 8.638574 1.545986 0.000000 2.443888 5.250364 6.365786 6.621154 1.542007 2.582342 0.000000 4.397380 8.996852 9.332292 10.156876 2.573781 1.545340 3.958264 0.000000 1.268696 4.990934 5.007897 5.720421 2.578181 3.245606 1.533836 4.638931 0.000000 2.403335 3.726483 3.777016 4.219225 3.964139 4.578440 2.612549 6.046623 1.501634 0.000000 5.334383 9.873432 9.976258 10.901723 3.954340 2.574190 5.156450 1.544029 5.660510 6.960810 0.000000 2.800494 4.233700 2.507104 3.739922 5.076002 5.528165 3.897684 6.921742 2.501119 1.423606 7.704077 0.000000 3.698367 2.430375 4.230428 3.699456 4.533617 5.244557 3.004266 6.760126 2.560638 1.420459 7.700570 2.464606 0.000000 4.851102 1.396952 3.681771 2.405006 5.939900 6.593797 4.411914 8.122928 3.841306 2.448034 8.990754 2.836778 1.407661 0.000000 4.200895 3.726032 1.412973 2.467006 6.352593 6.811164 5.050605 8.248316 3.792087 2.438500 8.984812 1.400813 2.824034 2.450441 0.000000 5.051194 2.435004 2.362226 1.400514 6.722522 7.275103 5.264115 8.784080 4.320282 2.819500 9.568424 2.444888 2.441845 1.414210 1.413581 0.000000 2.594984 7.316461 7.604581 8.394491 1.106864 2.173259 2.171369 2.802375 2.737338 4.203176 4.238760 5.129464 4.985295 6.365275 6.469725 7.002046 0.000000 3.897134 7.158094 8.484784 8.763179 1.108811 2.178993 2.170254 2.796782 3.502970 4.768730 4.237747 5.988131 5.094903 6.489572 7.200194 7.421003 1.783769 0.000000 2.640501 7.372751 7.241703 8.195807 2.175800 1.106821 2.818203 2.177331 2.918605 4.192463 2.804368 4.910307 5.076516 6.351860 6.211055 6.837367 2.512348 3.089716 0.000000 3.920669 7.200485 8.144278 8.555477 2.184134 1.111096 2.813379 2.179332 3.637027 4.745719 2.801550 5.786736 5.170200 6.460767 6.952290 7.248996 3.092365 2.537442 1.782592 0.000000 3.106294 5.004953 6.569427 6.576007 2.191748 3.526913 1.110499 4.752166 2.144805 2.881257 6.069970 4.203175 2.971445 4.312474 5.225477 5.276655 2.598480 2.419425 3.871769 3.755824 0.000000 3.203165 4.838923 6.512572 6.455260 2.188055 2.766115 1.108966 4.222735 2.165834 2.816814 5.228100 4.165162 2.831332 4.170429 5.155960 5.165180 3.091146 2.590919 3.059615 2.540201 1.768745 0.000000 5.143423 9.277633 10.075059 10.687841 2.800042 2.180999 4.238287 1.109778 5.206136 6.597555 2.182661 7.611855 7.143239 8.527437 8.912962 9.324185 3.130140 2.564545 3.092878 2.535178 4.855815 4.440669 0.000000 4.249897 9.406555 9.356869 10.397009 2.795826 2.175176 4.240336 1.109009 4.730905 6.208446 2.181357 6.965975 7.071595 8.440402 8.343884 9.003231 2.567276 3.115426 2.522760 3.091475 4.946875 4.752347 1.776038 0.000000 5.026309 9.833830 9.453270 10.591323 4.274517 2.835826 5.315849 2.196106 5.518045 6.751682 1.106296 7.310542 7.625467 8.852849 8.575574 9.277450 4.454904 4.800455 2.613918 3.159495 6.313399 5.425442 3.107559 2.545089 0.000000 5.808654 9.713434 10.171262 10.881702 4.281157 2.843557 5.318136 2.198735 5.936301 7.116539 1.106698 7.934815 7.695948 8.939815 9.136272 9.594189 4.806907 4.464675 3.173027 2.617407 6.246067 5.156820 2.548970 3.108324 1.785969 0.000000 6.234502 10.933939 10.986859 11.975153 4.772872 3.538483 6.094290 2.204953 6.634613 7.983528 1.105759 8.711685 8.742987 10.053043 10.017207 10.631392 4.927762 4.924938 3.818644 3.819413 6.940218 6.226719 2.532029 2.530006 1.787804 1.787676 0.000000 2.422912 5.329527 2.831088 4.656508 5.093366 5.423927 4.183751 6.683307 2.656388 2.166490 7.401835 1.096489 3.442985 3.932587 2.195662 3.454585 4.967890 6.099892 4.666066 5.843280 4.610517 4.615254 7.475600 6.594617 6.901356 7.754840 8.355990 0.000000 4.081122 2.634741 5.320795 4.554303 4.175574 4.978391 2.664222 6.460412 2.824049 2.203498 7.465306 3.467093 1.092439 2.150295 3.916125 3.419551 4.780966 4.526011 5.040313 4.787306 2.469300 2.289855 6.686501 6.865759 7.544482 7.384598 8.484113 4.358079 0.000000 6.814800 0.993253 4.683727 2.230917 7.708221 8.366579 6.171618 9.899113 5.778635 4.412037 10.735045 4.653865 3.249718 1.964238 3.858645 2.451093 8.204805 8.124269 8.195118 8.098451 5.941922 5.782734 10.220238 10.291361 10.639340 10.573620 11.806917 5.738381 3.599643 0.000000 4.950244 5.646595 0.986819 3.713974 7.562035 7.860911 6.489841 9.151450 5.029211 4.017519 9.747603 2.612064 4.751127 4.437122 2.001611 3.221608 7.475538 8.529491 7.062817 8.154122 6.774263 6.745095 9.962120 9.087551 9.149857 10.026219 10.717303 2.527532 5.837369 5.614579 0.000000 6.686658 3.742004 2.217913 0.992146 8.623714 9.104818 7.199390 10.594852 6.140971 4.668687 11.289385 3.896743 4.407016 3.236640 2.504168 1.968144 8.836134 9.363826 8.562398 9.088054 7.215447 7.110494 11.200295 10.773206 10.892955 11.320849 12.352880 4.647768 5.350955 3.210561 3.178429 0.000000 C12H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:11,8,6,5,7,12,13,10,9,15,14,16,1,3,2,4/E:(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32O1OOOCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s8;s10;s10;s2s13;s3s12;s4s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1482998 0.1903153 0.1733076 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= 8256 NPrTT= 42000 LenC2= 7085 LenP2D= 23051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.47D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.452876498307 -766.445843446696 0.007033051612 -766.698886479430 -0.253043032734 -766.672734174527 0.026152304903 -766.786831601602 -0.114097427075 -766.807414719575 -0.020583117973 -766.808429251657 -0.001014532082 -766.808740692391 -0.000311440735 -766.808761066088 -0.000020373697 -766.808814284330 -0.000053218242 -766.808813700597 0.000000583733 -766.808814697445 -0.000000996848 -766.808814722798 -0.000000025353 -766.808814740378 -0.000000017580 -766.808814742445 -0.000000002067 -766.808814742579 -0.000000000134 -766.808814742592 -0.000000000012 -766.808814742624 -0.000000000032 -766.808814743 18 7.631188041075e+02 -3.889992440796e+03 1.310942505475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256590. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 4.80D+02 1.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.78D+02 2.61D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 5.27D-01 7.69D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 4.49D-04 2.07D-03. 59 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 6.39D-08 1.81D-05. 8 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 4.54D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 9.95D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.978 2.657 148.793 -16.383 -2.810 89.369 372.875 24.459 317.970 -52.198 -18.834 144.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1597.100S 2018-01-10T23:51:14.000+01:00 -18.81987 -18.81749 -18.79895 -18.74993 -9.98819 -9.98604 -9.98425 -9.98141 -9.92626 -9.91878 -9.91820 -9.90288 -9.88587 -9.88059 -9.87712 -9.87272 -1.00840 -0.98760 -0.97170 -0.94451 -0.79380 -0.72346 -0.70446 -0.69215 -0.67898 -0.62466 -0.60245 -0.58849 -0.54700 -0.53198 -0.51647 -0.50648 -0.47498 -0.46744 -0.44184 -0.43273 -0.40986 -0.40682 -0.39987 -0.38917 -0.37318 -0.35976 -0.35770 -0.35390 -0.34783 -0.33933 -0.33419 -0.32873 -0.32645 -0.31728 -0.31636 -0.30263 -0.28937 -0.27823 -0.27458 -0.26914 -0.26553 -0.21201 -0.20128 -0.20047 -0.09106 -0.03578 -0.00752 0.00238 0.03516 0.07606 0.08225 0.08838 0.09876 0.10879 0.10947 0.12836 0.13507 0.14189 0.15007 0.15359 0.15482 0.16160 0.16485 0.17278 0.18599 0.19105 0.19528 0.19654 0.21317 0.21606 0.21807 0.23352 0.24554 0.24863 0.25523 0.25775 0.26164 0.27291 0.28526 0.29324 0.29630 0.30237 0.31394 0.31538 0.32589 0.33311 0.34145 0.34585 0.35184 0.36674 0.37183 0.37318 0.37886 0.39034 0.40013 0.40880 0.41470 0.42847 0.43339 0.44492 0.46975 0.47292 0.47909 0.48769 0.49772 0.50279 0.50541 0.51369 0.54240 0.56592 0.58033 0.60584 0.61841 0.62956 0.63664 0.64020 0.67543 0.70249 0.70785 0.72308 0.75599 0.76873 0.77229 0.80819 0.83793 0.84285 0.85494 0.87057 0.87500 0.91635 0.92264 0.93764 0.95154 0.97818 1.00000 1.00493 1.02308 1.04451 1.05129 1.06714 1.07987 1.08687 1.09492 1.10225 1.10996 1.11388 1.13361 1.14450 1.17062 1.20449 1.24524 1.28891 1.30112 1.36951 1.40114 1.47720 1.65992 1.68450 1.73404 1.75142 22.26472 22.50191 22.52585 22.55017 22.59299 22.61186 22.64408 22.67354 22.67864 22.68704 22.71162 22.77507 41.48406 41.49977 41.51855 41.55438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O 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 -0.232915 -0.437344 -0.489742 -0.463276 -0.381011 -0.361063 -0.529005 -0.348888 0.114969 0.406737 -0.698709 -0.558209 -0.497998 0.217994 0.252984 -0.019551 0.216794 0.191736 0.231028 0.175115 0.240744 0.228518 0.186608 0.199922 0.212896 0.207191 0.213800 0.278120 0.270989 0.386682 0.381398 0.403487 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 -0.232915 -0.050661 -0.108344 -0.059788 0.027519 0.045079 -0.059743 0.037642 0.114969 0.406737 -0.064822 -0.280089 -0.227008 0.217994 0.252984 -0.019551 0.00000 -9.06950405e-01 3.71108605e-01 1.52173089e-01 2.14977829e+02 2.65672335e+00 1.48792711e+02 -1.63829071e+01 -2.80967252e+00 8.93691366e+01 -16.7445 -7.0405 -3.7384 -0.0005 -0.0002 0.0002 20.8002 26.3178 56.1416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1830 25.2011 56.0892 70.0499 106.8390 112.8282 136.0909 164.8162 182.6529 223.7824 239.8074 250.8202 258.1499 273.7681 288.4239 290.6510 330.5203 381.1651 384.8301 441.0161 456.2711 469.8747 495.3696 516.4588 534.7017 559.0456 604.7220 634.5560 659.6116 728.0473 729.7992 746.0075 795.9316 840.2575 865.9766 867.4698 882.7572 918.5034 932.2545 984.1647 996.6959 1029.0295 1061.3192 1078.1548 1100.7837 1104.0456 1116.7146 1160.3915 1179.2366 1196.4757 1207.4823 1218.8985 1242.5469 1270.7489 1277.9220 1284.9150 1291.8626 1327.7867 1336.9256 1357.7136 1373.4670 1385.4958 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