Gaussian 09 GINC-KIMIK2029 CBGUSER 000166175 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15413.inp" -scrdir="/scratch/" chk=000166175.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 3 13 13 4 6 7 5 16 17 8 9 18 19 20 21 22 23 11 24 12 25 11 12 14 26 27 15 28 29 30 31 32 33 1.4295 1.3642 1.2236 1.5449 1.5339 1.531 1.5117 1.1004 1.0935 1.3847 1.3846 1.097 1.0961 1.0938 1.0932 1.0964 1.096 1.395 1.086 1.3949 1.086 1.3948 1.3949 1.4911 1.0868 1.0868 1.4986 1.0954 1.0946 1.0953 1.093 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 6 3 3 3 5 5 16 4 4 8 3 3 3 18 18 19 3 3 3 21 21 22 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 1 1 2 10 10 10 28 28 29 13 13 13 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 15 15 15 13 4 6 7 6 7 7 5 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 12 14 14 10 26 26 10 27 27 2 15 15 28 29 30 29 30 30 31 32 33 32 33 33 115.5028 108.737 107.3718 108.6924 109.1705 113.0068 109.7012 115.3286 108.8544 113.6194 108.9098 106.4716 102.8634 119.2576 119.2684 121.474 110.001 111.1215 113.1122 105.8063 107.351 109.1238 113.8046 110.777 111.2511 106.9582 106.2368 107.4742 119.2619 121.4364 119.3002 119.2608 121.354 119.3848 119.9984 120.0022 119.9993 119.9991 119.3037 120.6968 120.0057 119.3045 120.6896 126.3483 109.5969 124.0548 111.1466 110.0674 111.156 108.6894 106.9831 108.6969 109.8127 109.8226 109.358 110.6629 108.5694 108.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 3 3 16 16 17 17 4 4 9 9 4 4 8 8 5 5 24 24 5 5 25 25 12 12 14 14 11 11 14 14 11 11 11 12 12 12 1 1 1 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 3 3 3 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 4 6 7 2 15 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 9 8 9 8 9 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 28 29 30 28 29 30 31 32 33 31 32 33 62.0058 -179.9959 -61.3926 -0.0033 179.9732 176.8532 54.1352 -59.8242 59.9993 -62.7187 -176.6781 -62.3698 174.9122 60.9528 53.1506 -63.68 173.1776 170.8673 54.0367 -69.1057 -64.7996 178.3697 55.2273 77.5913 -42.9622 -162.4439 -43.2111 -163.7645 76.7538 -165.283 74.1635 -45.3181 -89.9911 90.0007 32.6974 -147.3108 142.9822 -37.026 179.988 -0.4749 -0.0036 179.5335 -179.9855 0.2349 0.0061 -179.7735 0.0023 179.7947 -179.5448 0.2475 -0.0074 -179.8541 179.7767 -0.0701 -0.0037 -179.7931 179.9728 0.1834 0.0062 179.8508 -179.9702 -0.1256 149.4225 -90.108 30.3772 -30.6011 89.8685 -149.6464 60.907 -61.0013 179.9423 -119.1159 118.9758 -0.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7338 LenP2D= 24435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.66D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00328 0.00344 0.00685 0.00733 0.00867 0.01572 0.01662 0.01699 0.02156 0.02157 0.02158 0.02184 0.02219 0.02240 0.02276 0.03104 0.03588 0.04352 0.04685 0.05379 0.05515 0.05562 0.05642 0.05784 0.06721 0.07109 0.07277 0.07300 0.07446 0.08753 0.09236 0.12886 0.15341 0.15811 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16012 0.16135 0.16238 0.16566 0.17457 0.19580 0.20052 0.22006 0.22328 0.22921 0.23537 0.24989 0.25204 0.25436 0.25876 0.27725 0.29577 0.29708 0.31493 0.32725 0.33585 0.33675 0.34013 0.34046 0.34106 0.34181 0.34201 0.34228 0.34322 0.34354 0.34427 0.34455 0.34510 0.34773 0.34890 0.35187 0.35232 0.35282 0.35425 0.40196 0.42281 0.43380 0.46298 0.46538 0.48038 0.49532 0.55427 0.92287 RFO step: Lambda=-2.50031188D-07. 1 2 0.00134214 0.00000092 0.00000056 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.89299 2.63398 2.37014 2.95535 2.90293 2.90973 2.87773 2.09151 2.08548 2.68160 2.68207 2.08562 2.08637 2.08403 2.08085 2.08756 2.08631 2.66867 2.07349 2.66821 2.07304 2.68063 2.68114 2.87131 2.07350 2.07340 2.86702 2.08707 2.09317 2.08711 2.08609 2.08586 2.07799 2.12388 1.87286 1.77749 1.91145 1.96147 1.98232 1.94497 1.99862 1.86653 1.87790 1.91908 1.91688 1.88063 2.11898 2.11016 2.05399 1.92405 1.93219 1.92091 1.89021 1.89781 1.89792 1.94547 1.92122 1.90724 1.90109 1.89992 1.88787 2.11496 2.08292 2.08529 2.11420 2.08161 2.08736 2.05523 2.11409 2.11353 2.11360 2.08674 2.08283 2.11433 2.08612 2.08271 2.18369 1.91345 2.18605 1.94640 1.93901 1.94687 1.87120 1.88517 1.87160 1.92265 1.92325 1.91314 1.87134 1.91590 1.91721 1.12778 -3.09205 -1.03134 -0.01767 3.12428 3.06185 0.93122 -1.08517 1.12192 -1.00870 -3.02510 -1.10625 3.04632 1.02992 1.06091 -1.03021 -3.12891 3.05974 0.96862 -1.13008 -0.97562 -3.06675 1.11774 1.17507 -0.93648 -3.00738 -0.91826 -3.02982 1.18247 3.12823 1.01668 -1.05422 -1.58087 1.57134 0.52086 -2.61012 2.58747 -0.54351 3.14058 -0.00662 -0.01130 3.12469 -3.13964 0.00763 0.01218 -3.12373 0.00575 3.14049 -3.13023 0.00452 -0.00755 -3.14138 3.12834 -0.00549 -0.00067 -3.13543 3.11341 -0.02135 0.00156 3.13540 -3.11253 0.02132 2.63192 -1.56487 0.52236 -0.53811 1.54829 -2.64768 1.04061 -1.02067 -3.13263 -2.10062 2.12129 0.00933 0.00015 -0.00005 0.00012 0.00000 0.00004 0.00006 -0.00003 -0.00003 -0.00003 -0.00007 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00005 -0.00008 0.00000 -0.00009 -0.00001 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00006 0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00023 0.00013 -0.00001 0.00011 0.00007 0.00011 -0.00008 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00005 -0.00004 0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00006 -0.00001 0.00005 0.00009 -0.00008 0.00005 -0.00009 0.00001 -0.00012 0.00000 -0.00008 0.00011 0.00007 -0.00007 0.00011 -0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00002 -0.00003 0.00002 -0.00008 -0.00002 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-0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00000 -0.00007 -0.00001 -0.00008 -0.00002 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 0.00009 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00010 -0.00018 -0.00037 -0.00033 0.00030 0.00030 0.00016 -0.00028 0.00020 0.00032 -0.00022 -0.00009 0.00010 0.00007 -0.00011 0.00004 -0.00001 0.00016 0.00000 -0.00002 -0.00008 -0.00005 0.00000 0.00006 0.00003 -0.00009 0.00004 -0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00019 0.00017 -0.00035 -0.00007 -0.00002 -0.00006 0.00003 0.00007 0.00006 -0.00013 0.00001 -0.00004 0.00009 -0.00006 0.00013 -0.00014 -0.00004 -0.00020 0.00018 0.00025 -0.00041 -0.00010 -0.00048 -0.00002 0.00030 -0.00008 -0.00076 -0.00044 -0.00082 0.00044 0.00037 0.00033 0.00016 0.00009 0.00004 0.00096 0.00088 0.00084 0.00000 0.00008 0.00008 0.00026 0.00034 0.00034 -0.00055 -0.00047 -0.00047 0.00138 0.00157 0.00128 0.00147 0.00122 0.00141 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-0.00004 -0.00006 0.00003 0.00011 0.00005 -0.00017 -0.00002 0.00002 0.00004 -0.00001 0.00013 -0.00027 -0.00024 -0.00044 0.00022 -0.00014 -0.00121 -0.00071 -0.00112 -0.00083 -0.00033 -0.00074 -0.00142 -0.00092 -0.00133 0.00099 0.00089 0.00090 0.00069 0.00059 0.00060 0.00141 0.00132 0.00132 -0.00022 -0.00005 0.00000 -0.00005 0.00012 0.00017 -0.00071 -0.00054 -0.00049 0.00155 0.00177 0.00124 0.00147 0.00129 0.00152 -0.00007 0.00011 -0.00028 -0.00011 0.00002 0.00005 0.00024 0.00027 0.00017 0.00011 -0.00001 -0.00006 -0.00008 -0.00006 -0.00010 -0.00009 0.00001 0.00006 -0.00009 -0.00004 -0.00005 -0.00006 0.00004 0.00003 -0.00087 -0.00090 -0.00091 -0.00096 -0.00100 -0.00101 0.00170 0.00177 0.00160 0.00135 0.00142 0.00125 2.89386 2.63372 2.37027 2.95526 2.90300 2.90971 2.87771 2.09143 2.08543 2.68149 2.68207 2.08554 2.08631 2.08407 2.08081 2.08754 2.08625 2.66855 2.07349 2.66808 2.07302 2.68054 2.68108 2.87122 2.07349 2.07338 2.86705 2.08706 2.09314 2.08709 2.08607 2.08582 2.07798 2.12385 1.87267 1.77716 1.91121 1.96169 1.98267 1.94503 1.99835 1.86661 1.87822 1.91878 1.91690 1.88081 2.11897 2.11016 2.05400 1.92401 1.93232 1.92093 1.89024 1.89775 1.89784 1.94550 1.92120 1.90726 1.90096 1.90007 1.88783 2.11495 2.08292 2.08531 2.11421 2.08161 2.08736 2.05525 2.11407 2.11352 2.11360 2.08674 2.08282 2.11430 2.08613 2.08273 2.18386 1.91359 2.18574 1.94633 1.93897 1.94681 1.87123 1.88528 1.87164 1.92248 1.92323 1.91316 1.87137 1.91590 1.91735 1.12751 -3.09230 -1.03178 -0.01746 3.12415 3.06063 0.93051 -1.08630 1.12109 -1.00903 -3.02584 -1.10766 3.04540 1.02859 1.06190 -1.02932 -3.12801 3.06043 0.96921 -1.12948 -0.97421 -3.06543 1.11906 1.17486 -0.93653 -3.00738 -0.91831 -3.02970 1.18264 3.12753 1.01613 -1.05471 -1.57932 1.57311 0.52210 -2.60865 2.58876 -0.54199 3.14051 -0.00651 -0.01158 3.12458 -3.13962 0.00768 0.01242 -3.12346 0.00592 3.14061 -3.13024 0.00445 -0.00762 -3.14144 3.12824 -0.00558 -0.00066 -3.13537 3.11332 -0.02139 0.00150 3.13534 -3.11248 0.02135 2.63105 -1.56577 0.52144 -0.53908 1.54729 -2.64869 1.04231 -1.01889 -3.13102 -2.09927 2.12271 0.01058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000027 0.005622 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.137221e-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 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 3 13 13 4 6 7 5 16 17 8 9 18 19 20 21 22 23 11 24 12 25 11 12 14 26 27 15 28 29 30 31 32 33 1.5309 1.3938 1.2542 1.5639 1.5362 1.5398 1.5228 1.1068 1.1036 1.419 1.4193 1.1037 1.1041 1.1028 1.1011 1.1047 1.104 1.4122 1.0972 1.412 1.097 1.4185 1.4188 1.5194 1.0973 1.0972 1.5172 1.1044 1.1077 1.1045 1.1039 1.1038 1.0996 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 6 3 3 3 5 5 16 4 4 8 3 3 3 18 18 19 3 3 3 21 21 22 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 1 1 2 10 10 10 28 28 29 13 13 13 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 15 15 15 13 4 6 7 6 7 7 5 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 12 14 14 10 26 26 10 27 27 2 15 15 28 29 30 29 30 30 31 32 33 32 33 33 121.6893 107.3068 101.8427 109.5179 112.3838 113.5785 111.4387 114.5125 106.9441 107.5955 109.9553 109.8292 107.7522 121.4086 120.9035 117.6852 110.2401 110.7065 110.0599 108.3012 108.7363 108.7428 111.4674 110.0779 109.277 108.9246 108.8575 108.1669 121.1784 119.3426 119.4783 121.1348 119.2677 119.5967 117.7558 121.1285 121.0966 121.1001 119.5611 119.3376 121.1422 119.5257 119.3306 125.1164 109.6323 125.2513 111.5203 111.0971 111.5476 107.2117 108.0125 107.2345 110.1597 110.1944 109.6148 107.2196 109.7732 109.8481 -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 = -0.0001|-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 = -0.0001|-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 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 13 13 13 3 3 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 3 3 16 16 17 17 4 4 9 9 4 4 8 8 5 5 24 24 5 5 25 25 12 12 14 14 11 11 14 14 11 11 11 12 12 12 1 1 1 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 3 3 3 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 4 6 7 2 15 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 9 8 9 8 9 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 28 29 30 28 29 30 31 32 33 31 32 64.6169 -177.1617 -59.0917 -1.0126 179.0082 175.4309 53.3552 -62.1759 64.2815 -57.7942 -173.3253 -63.3832 174.5411 59.01 60.7857 -59.0269 -179.2736 175.3104 55.4977 -64.7489 -55.8991 -175.7117 64.0417 67.3268 -53.6565 -172.3102 -52.6125 -173.5958 67.7505 179.2346 58.2512 -60.4024 -90.577 90.0313 29.8428 -149.549 148.251 -31.1407 179.9421 -0.3792 -0.6473 179.0314 -179.8883 0.4373 0.6979 -178.9765 0.3294 179.9371 -179.3489 0.2588 -0.4324 -179.9878 179.2409 -0.3145 -0.0383 -179.6468 178.385 -1.2235 0.0892 179.6454 -178.3347 1.2215 150.7977 -89.6603 29.9288 -30.8317 88.7103 -151.7007 59.6224 -58.4799 -179.4863 -120.3567 121.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310190 0.000000 1.429510 2.722003 0.000000 2.418441 2.837559 1.544857 0.000000 3.797380 4.072031 2.582632 1.511699 0.000000 2.388695 4.224326 1.533937 2.509159 3.041555 0.000000 2.406297 2.820963 1.530994 2.565021 3.138585 2.506053 0.000000 4.584525 5.294783 3.395238 2.499771 1.384731 3.237608 4.155912 0.000000 4.623678 4.318368 3.395390 2.499818 1.384624 4.067691 3.352639 2.415945 0.000000 6.478780 6.637934 5.135152 4.280885 2.769186 5.149393 5.262766 2.415967 2.416026 0.000000 5.905049 6.469090 4.628456 3.781622 2.398286 4.376158 5.121771 1.394959 2.789752 1.394772 0.000000 5.935369 5.697510 4.628434 3.781527 2.398091 5.021288 4.494449 2.789625 1.394855 1.394850 2.415865 0.000000 1.364174 1.223640 2.362990 2.877676 4.309963 3.659116 2.863032 5.335717 4.876664 7.020596 6.626658 6.262839 0.000000 7.947721 8.075408 6.582708 5.772027 4.260328 6.493750 6.607674 3.781601 3.781589 1.491142 2.499767 2.499798 8.495889 0.000000 2.340552 2.407675 3.669163 4.225282 5.711747 4.709787 4.213228 6.634027 6.351881 8.457945 7.973936 7.740671 1.498614 9.942008 0.000000 2.614036 3.363658 2.167064 1.100391 2.138757 2.753286 3.498270 2.627534 3.337277 4.752898 3.993842 4.492567 3.152783 6.216385 4.240110 0.000000 2.727100 2.202057 2.221696 1.093482 2.101982 3.490689 2.877845 3.290071 2.603764 4.709282 4.443183 3.961828 2.631450 6.171865 3.976649 1.715318 0.000000 2.587241 4.618485 2.169668 3.464286 4.088870 1.096993 2.785109 4.301006 5.004300 6.100129 5.365922 5.944394 3.892530 7.389396 4.727718 3.706102 4.343040 0.000000 2.686864 4.660393 2.183159 2.712465 3.305478 1.096115 3.470964 3.199855 4.548474 5.414354 4.412935 5.470099 3.974234 6.750742 4.846891 2.500955 3.729320 1.749260 0.000000 3.363237 4.897704 2.206006 2.863205 2.820962 1.093772 2.753734 2.792599 3.712370 4.401080 3.676763 4.415929 4.532071 5.645388 5.702837 3.252992 3.881957 1.765046 1.784195 0.000000 2.856307 2.299061 2.211319 2.754093 3.315690 3.475137 1.093154 4.552248 3.193529 5.393753 5.459960 4.391580 2.793999 6.722529 4.184711 3.767768 2.641781 3.839760 4.341489 3.710350 0.000000 2.551071 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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 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 31 H 1S 2S 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85931 0.94481 0.90045 1.06957 1.15291 1.23871 0.21932 0.28906 0.43593 1.13246 0.85920 0.97086 0.85219 1.26674 1.09919 1.04083 0.38321 0.25588 0.38507 1.17445 0.81396 0.75374 0.41172 0.70562 0.92181 0.89350 -0.03969 -0.02625 -0.01440 1.17418 0.81406 0.71711 0.71888 0.87638 0.95365 0.87936 0.10043 0.28583 0.16532 1.17433 0.81391 0.75504 0.36404 0.90756 0.90641 0.80347 -0.15219 -0.17798 0.11233 1.17420 0.81422 0.72562 0.70719 0.93664 0.86737 0.92997 0.22950 0.14806 0.23738 1.17418 0.81427 0.72323 0.70207 0.93300 0.93447 0.87447 0.24371 0.21849 0.16417 1.17434 0.81397 0.75258 0.52429 0.93225 0.90986 0.80019 0.06387 0.18724 0.24440 1.17434 0.81396 0.75233 0.53120 0.93528 0.91309 0.79406 0.09469 0.17713 0.21264 1.17436 0.81402 0.75926 0.35135 0.91047 0.90167 0.79287 -0.12031 -0.16560 0.12184 1.17435 0.81400 0.75071 0.53653 0.93173 0.90692 0.79741 0.14086 0.15592 0.22107 1.17435 0.81400 0.75074 0.53979 0.92854 0.90749 0.79999 0.09531 0.16705 0.24897 1.17456 0.81396 0.81101 0.19639 0.90899 0.82199 0.74389 0.01497 0.08768 0.11973 1.17415 0.81429 0.72573 0.71423 0.88863 0.93698 0.92932 0.15181 0.24549 0.23446 1.17413 0.81427 0.72692 0.71007 0.87462 0.95618 0.93459 0.15744 0.22317 0.21052 0.51626 0.26362 0.51455 0.20222 0.51271 0.25708 0.51452 0.26670 0.51285 0.24052 0.51156 0.21912 0.51266 0.26082 0.51379 0.25002 0.52195 0.23381 0.52057 0.22836 0.52153 0.24198 0.52133 0.24136 0.51423 0.26191 0.51226 0.25142 0.51436 0.26240 0.50822 0.24718 0.50828 0.24782 0.50867 0.24911 -0.2816 1.5265 -0.2541 1.5729 -79.3417 -91.8996 -89.7700 2.8943 1.6805 2.7499 7.6621 -4.8958 -2.7663 2.8943 1.6805 2.7499 14.6562 0.3669 7.4720 -23.1743 2.1916 5.3463 11.2309 0.0200 1.3392 -5.9332 -4184.5517 -669.5491 -413.9396 -17.7051 16.9861 12.3859 12.5624 -3.6219 -4.1925 -900.8836 -817.8530 -173.5553 11.0520 -4.2090 2.5662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350982 0.000000 1.530907 2.932680 0.000000 2.492781 3.106429 1.563903 0.000000 3.888712 4.398757 2.596341 1.522831 0.000000 2.380915 4.370660 1.536167 2.575912 3.156200 0.000000 2.507918 3.057770 1.539763 2.596751 3.172463 2.541606 0.000000 4.726091 5.648054 3.464299 2.566128 1.419042 3.416296 4.234140 0.000000 4.774497 4.731990 3.453015 2.559981 1.419291 4.218772 3.421831 2.428900 0.000000 6.682601 7.093674 5.249023 4.402391 2.879571 5.383190 5.386179 2.464959 2.465494 0.000000 6.067515 6.862392 4.711750 3.867206 2.466355 4.580858 5.216104 1.412198 2.810018 1.418530 0.000000 6.104661 6.130090 4.702673 3.862607 2.465831 5.205994 4.580350 2.809102 1.411954 1.418800 2.428946 0.000000 1.393841 1.254222 2.555061 3.092199 4.551602 3.725189 3.075604 5.606240 5.198955 7.380493 6.926975 6.601164 0.000000 8.185475 8.564220 6.731082 5.921542 4.398768 6.770650 6.770115 3.860491 3.860515 1.519432 2.559173 2.559004 8.888142 0.000000 2.380247 2.464018 3.846214 4.436144 5.941790 4.703439 4.434123 6.874475 6.685166 8.804615 8.243857 8.086207 1.517164 10.320457 0.000000 2.625724 3.557322 2.163248 1.106777 2.166657 2.764701 3.514106 2.708011 3.415242 4.893774 4.096577 4.594505 3.288680 6.384050 4.372232 0.000000 2.709959 2.395778 2.169598 1.103586 2.162655 3.500741 2.808326 3.411028 2.700587 4.885565 4.588465 4.087656 2.772058 6.374857 4.167174 1.785409 0.000000 2.604857 4.698446 2.179666 3.530730 4.176283 1.103661 2.759802 4.469149 5.105897 6.291664 5.550966 6.074449 3.925410 7.626319 4.701000 3.751951 4.326133 0.000000 2.596091 4.736271 2.185890 2.797632 3.475667 1.104061 3.502782 3.472432 4.747653 5.733021 4.716188 5.719891 3.946028 7.115353 4.713251 2.529491 3.767831 1.789489 0.000000 3.374740 5.107094 2.176741 2.861155 2.866358 1.102823 2.822085 2.860754 3.823779 4.582906 3.800039 4.568251 4.644399 5.881581 5.740567 3.180852 3.865387 1.793380 1.793778 0.000000 2.831154 2.436434 2.196445 2.813731 3.459940 3.506574 1.101136 4.732763 3.425042 5.681184 5.687649 4.655438 2.879074 7.055310 4.297543 3.794488 2.578660 3.777493 4.354827 3.828632 0.000000 2.700248 3.488619 2.181531 3.544231 4.199528 2.777144 1.104690 5.134092 4.487292 6.317096 6.104264 5.570234 3.288301 7.651437 4.399452 4.326067 3.781325 2.536222 3.773000 3.174871 1.794956 0.000000 3.461822 4.016522 2.170754 2.899874 2.908195 2.781798 1.104029 3.841378 2.918394 4.606183 4.582574 3.840793 4.128358 5.898586 5.514990 3.886768 3.258159 3.093965 3.808451 2.610528 1.793666 1.788781 0.000000 4.574925 5.840997 3.528212 2.771673 2.177983 3.167698 4.599928 1.097243 3.426727 3.452033 2.173308 3.906254 5.579236 4.731321 6.681864 2.508221 3.743563 4.217264 2.891799 2.756620 5.206837 5.384377 4.377500 0.000000 4.662594 4.137775 3.507346 2.759977 2.177195 4.579451 3.169789 3.425956 1.097005 3.453057 3.906935 2.174174 4.822237 4.731992 6.328101 3.743645 2.499915 5.354355 5.203488 4.369601 2.837602 4.227615 2.831581 4.337820 0.000000 6.817939 7.806240 5.517657 4.739347 3.453788 5.144038 6.125624 2.174212 3.907208 2.177476 1.097252 3.426555 7.768443 2.763232 9.010874 4.793772 5.536101 6.074499 5.131690 4.315880 6.683000 6.943600 5.492149 2.493479 5.004123 0.000000 6.877037 6.629228 5.503919 4.732739 3.453162 6.114662 5.138200 3.906235 2.173562 2.177594 3.426410 1.097194 7.244229 2.762689 8.752179 5.541675 4.784266 6.911578 6.711418 5.487161 5.059263 6.089354 4.359483 5.003392 2.494474 4.338048 0.000000 8.593182 8.824683 7.106140 6.416185 4.918807 7.227843 6.905038 4.615609 4.121022 2.181649 3.431111 2.729377 9.236472 1.104427 10.711577 7.021536 6.783695 8.001869 7.710478 6.324546 7.124559 7.740528 5.956526 5.562963 4.820532 3.756626 2.527804 0.000000 8.771651 9.005682 7.382778 6.388294 4.894294 7.515602 7.514534 4.355122 4.350033 2.178800 3.091558 3.084607 9.388596 1.107656 10.804253 6.761276 6.746609 8.438821 7.767817 6.696969 7.706917 8.460207 6.719288 5.181457 5.174303 3.200498 3.188238 1.780627 0.000000 8.576406 9.213492 7.113959 6.418784 4.919558 6.914536 7.234157 4.119441 4.618456 2.182007 2.726663 3.434126 9.411841 1.104450 10.800956 6.790493 7.014817 7.723390 7.197186 5.945172 7.659621 8.037498 6.336757 4.816616 5.567311 2.522210 3.760877 1.787161 1.780907 0.000000 2.649338 3.173016 4.122001 4.529337 6.046423 4.777379 5.023974 6.811506 6.961665 8.921101 8.215837 8.340374 2.162131 10.438875 1.103910 4.191575 4.382667 4.867367 4.528809 5.835905 5.012322 5.077871 6.047956 6.465123 6.743292 8.891552 9.096418 10.934063 10.871742 10.865094 0.000000 2.641022 3.179255 4.105763 5.014932 6.472351 4.733218 4.544557 7.351187 7.224112 9.286077 8.704999 8.597384 2.162482 10.789355 1.103791 5.011876 4.892926 4.472426 4.813657 5.795898 4.551692 4.240407 5.628155 7.125633 6.888379 9.441436 9.263803 11.142871 11.360294 11.206776 1.777190 0.000000 3.325676 2.610236 4.685641 5.119115 6.603525 5.697149 5.098893 7.637584 7.204826 9.442301 8.981894 8.616523 2.151986 10.948643 1.099623 5.109831 4.638861 5.722374 5.749619 6.696661 4.745733 5.094477 6.183913 7.523309 6.716289 9.800289 9.195912 11.299000 11.379130 11.507108 1.802525 1.803256 0.000000 1.5920526 0.2599855 0.2467656 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8001 NPrTT= 40272 LenC2= 7279 LenP2D= 24014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.75D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.372587774402 -655.424817732947 -0.052229958545 -655.626022845692 -0.201205112745 -654.873600018296 0.752422827396 -655.688163938247 -0.814563919951 -655.762003603105 -0.073839664858 -655.763462920867 -0.001459317763 -655.763561957709 -0.000099036842 -655.763576401279 -0.000014443570 -655.763654010517 -0.000077609238 -655.763653665098 0.000000345419 -655.763654389331 -0.000000724233 -655.763654440352 -0.000000051021 -655.763654488610 -0.000000048258 -655.763654489986 -0.000000001376 -655.763654490045 -0.000000000060 -655.763654490064 -0.000000000019 -655.763654490 17 6.535276816768e+02 -3.531549466515e+03 1.220507577699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10797925e-01 6.00571197e-01 -9.99862298e-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 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019426742 0.016721547 0.007416527 -0.016788166 -0.039908849 -0.002730399 -0.046561749 -0.000996183 -0.014473004 -0.008219982 -0.005398745 0.016591574 0.039094154 0.006756075 0.004267626 0.012510037 0.007306820 -0.001052633 -0.007234152 -0.006636548 -0.011749822 -0.014013939 0.011318193 0.004898719 -0.008618276 -0.014391968 -0.006695841 -0.013849283 0.000423761 -0.004999357 0.001071333 0.009818713 0.004841524 0.003535518 -0.009313030 -0.003643342 0.039446302 0.015359363 0.010729710 -0.008018031 0.000771440 -0.004350627 0.005443470 -0.006598402 0.002212273 0.001689573 0.009168461 0.001117915 0.006821604 -0.005392634 -0.007204878 0.004208280 0.001045328 -0.005443968 -0.001573409 0.002101662 0.005979319 -0.004251395 -0.003980546 0.000508499 0.001629993 -0.003662366 0.004095987 0.004311710 0.004491855 -0.003272117 -0.004634837 0.003782541 -0.001346597 0.004762654 0.004057543 0.002688579 0.005968231 -0.003624674 -0.000374973 -0.005942415 0.004061320 0.000757618 -0.004709228 -0.004469306 -0.002871904 -0.002877677 -0.004948967 -0.003073023 -0.007201094 -0.002829179 0.004404889 -0.004174791 0.004980462 0.001141024 0.002765907 0.007247281 0.002935795 0.004360072 0.006847636 -0.002126781 0.001622844 -0.004108605 0.000821689 0.046561749 0.010805723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.785908343508 -655.785974686066 -0.000066342558 -655.785974314858 0.000000371208 -655.786053497476 -0.000079182618 -655.786052654085 0.000000843391 -655.786053806612 -0.000001152528 -655.786053811663 -0.000000005050 -655.786053815923 -0.000000004261 -655.786053816126 -0.000000000203 -655.786053816151 -0.000000000025 -655.786053816156 -0.000000000005 -655.786053816 11 6.524191062231e+02 -3.477881039824e+03 1.194384980078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793724 -18.752756 -10.024964 -9.972337 -9.913297 -9.911323 -9.902739 -9.901479 -9.900847 -9.900454 -9.900137 -9.896680 -9.891562 -9.885360 -9.882091 -0.993884 -0.920962 -0.778681 -0.742550 -0.701878 -0.671788 -0.670305 -0.643538 -0.624265 -0.595171 -0.551227 -0.544710 -0.514592 -0.464663 -0.441321 -0.431748 -0.420816 -0.413983 -0.406516 -0.398644 -0.392041 -0.377200 -0.371270 -0.369654 -0.367897 -0.353914 -0.350881 -0.339005 -0.337050 -0.328364 -0.319876 -0.317265 -0.306538 -0.299292 -0.296573 -0.288588 -0.280300 -0.251594 -0.222626 -0.217259 -0.206020 -0.040809 -0.035785 -0.033128 0.048153 0.083009 0.087892 0.097101 0.105555 0.109992 0.114618 0.124461 0.135840 0.138217 0.139625 0.141987 0.147649 0.151786 0.158360 0.163883 0.166826 0.170903 0.173632 0.177360 0.179527 0.183416 0.189806 0.201108 0.207125 0.217405 0.224175 0.230943 0.246785 0.251710 0.253492 0.265321 0.270123 0.276603 0.282342 0.290187 0.292646 0.303188 0.323398 0.326487 0.333587 0.349859 0.354639 0.362310 0.364471 0.372867 0.382741 0.384468 0.387192 0.391292 0.408776 0.416022 0.420470 0.421385 0.430576 0.447856 0.450860 0.465836 0.496072 0.498319 0.517635 0.527106 0.534393 0.566823 0.578816 0.581369 0.613152 0.615581 0.636090 0.648691 0.676571 0.710752 0.721514 0.736374 0.761528 0.775364 0.826553 0.857695 0.867897 0.874521 0.892867 0.895558 0.921524 0.943786 0.955432 0.968439 0.990411 0.999254 1.033049 1.047246 1.051707 1.065360 1.071935 1.084715 1.089753 1.097577 1.117159 1.135110 1.161110 1.180064 1.202134 1.218910 1.262586 1.267888 1.280031 1.317445 1.333295 1.373874 1.420202 1.480035 1.659302 1.760202 22.326127 22.391153 22.495141 22.552478 22.579266 22.614628 22.618139 22.638885 22.642243 22.665023 22.700435 22.716549 22.794080 41.528791 41.555212 29.115620 29.117019 15.958253 15.962336 15.956633 15.955689 15.954808 15.954547 15.954927 15.954661 15.954785 15.955450 15.956181 15.955167 15.955427 2.482836 2.788139 1.471160 1.502594 1.534272 1.506924 1.593742 1.403296 1.356566 1.515774 1.738085 1.414568 1.435785 1.530965 1.163579 1.360805 1.256329 1.262407 1.585165 1.416679 1.149037 1.352508 0.985316 1.108637 1.198834 1.274112 1.322465 1.197264 1.179912 1.444693 1.126690 1.181025 1.549259 1.482750 1.242802 1.353495 1.988245 2.260027 1.133306 2.279341 1.418662 2.178560 1.357182 1.537224 2.163617 1.195669 1.322425 1.369541 1.215500 1.161893 1.100057 1.088428 1.061218 1.152279 1.183202 1.121289 1.250553 1.203255 1.240634 1.417932 1.187769 1.293972 0.993442 1.074174 1.113679 1.255781 1.453038 1.383887 1.070728 1.600569 1.179430 1.455897 1.356844 1.299038 1.252530 1.340212 1.178758 1.378518 1.615215 1.644889 1.314916 1.314152 1.337002 1.594691 1.167794 2.139771 1.665511 1.726975 1.666582 1.955145 2.502770 2.231875 1.828103 2.349271 1.850287 2.198295 2.138122 1.873738 1.737865 2.022430 1.990592 1.884969 2.419474 2.504668 2.050273 2.096133 1.901024 1.756924 2.235080 2.052739 1.995418 2.664493 3.428623 2.608143 1.942895 1.929294 2.706423 2.320310 2.216277 2.482265 2.538799 2.843103 2.935398 2.791041 2.989005 2.969231 2.880423 2.863991 3.012257 2.936433 3.061986 3.088380 2.962022 2.835582 2.624005 2.669267 2.687439 2.689699 2.685214 2.739163 2.809569 2.662627 2.692250 2.618342 2.639977 2.675742 2.623947 2.558347 2.728467 2.957001 3.119715 2.827299 2.870382 3.000123 5.154250 5.254776 57.409703 57.404831 57.419296 57.411622 57.408647 57.395084 57.393054 57.376198 57.395060 57.388357 57.392582 57.397667 57.382745 105.843709 105.847086 6.524191062231D+02 PT1833.900S 2017-09-10T14:20:25.000+02:00 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 31 32 33 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.242387 -0.245636 0.405531 -0.685190 0.493071 -0.770116 -0.782068 -0.402996 -0.398703 0.460084 -0.429490 -0.426204 0.306828 -0.815083 -0.781912 0.220125 0.283233 0.230214 0.218789 0.246631 0.269317 0.226519 0.236187 0.244246 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85926 0.94852 0.91458 1.03701 1.15162 1.22075 0.25083 0.32215 0.45072 1.13253 0.85917 0.97340 0.86397 1.26552 1.07367 1.04004 0.41196 0.25349 0.39489 1.17464 0.81389 0.75706 0.45570 0.65780 0.91439 0.87837 0.00254 -0.02279 -0.00504 1.17424 0.81409 0.71910 0.71818 0.86543 0.94578 0.87623 0.07876 0.29573 0.15562 1.17440 0.81398 0.75290 0.40990 0.89455 0.88971 0.79445 -0.14775 -0.18067 0.12165 1.17422 0.81424 0.72580 0.70424 0.93308 0.85969 0.92850 0.21930 0.13440 0.23716 1.17421 0.81430 0.72320 0.71100 0.93112 0.92633 0.86917 0.21968 0.21221 0.15877 1.17439 0.81402 0.75194 0.54886 0.91887 0.89695 0.79550 0.06231 0.17957 0.24718 1.17439 0.81400 0.75191 0.55494 0.92293 0.90039 0.78782 0.08855 0.17225 0.22188 1.17443 0.81407 0.75771 0.39518 0.89625 0.88846 0.78402 -0.11787 -0.15123 0.12515 1.17439 0.81404 0.75054 0.55202 0.91974 0.89827 0.79306 0.12419 0.15350 0.22158 1.17439 0.81404 0.75050 0.55421 0.91663 0.89768 0.79680 0.08911 0.15777 0.24879 1.17469 0.81403 0.81389 0.22452 0.88116 0.81660 0.72589 0.02861 0.07134 0.14093 1.17420 0.81433 0.72363 0.72881 0.87400 0.93183 0.92403 0.15178 0.24903 0.23590 1.17417 0.81431 0.72611 0.72151 0.86500 0.94843 0.92936 0.15136 0.22235 0.21097 0.51182 0.27166 0.50921 0.22103 0.50951 0.26290 0.50999 0.26914 0.50905 0.25678 0.50748 0.23243 0.50918 0.27024 0.50892 0.25300 0.51679 0.25243 0.51593 0.24635 0.51651 0.25572 0.51641 0.25485 0.51008 0.26537 0.50692 0.25734 0.51017 0.26610 0.50364 0.25164 0.50374 0.25162 0.50560 0.25170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287854 -0.268637 0.373453 -0.643175 0.476879 -0.730626 -0.739972 -0.389600 -0.389044 0.433833 -0.401336 -0.399928 0.308344 -0.807543 -0.763575 0.216521 0.269760 0.227591 0.220877 0.234163 0.260091 0.220583 0.238083 0.230779 0.237722 0.227771 0.228745 0.224546 0.235749 0.223733 0.244720 0.244645 0.242701 0.00000 -2.92896853e-01 7.45966745e-01 -1.31479792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7445 1.8961 -0.3342 2.0642 -78.2747 -92.8053 -90.1699 5.1221 1.8449 3.1366 8.8086 -5.7220 -3.0866 5.1221 1.8449 3.1366 5.9682 6.2979 6.4640 -26.2746 12.6043 6.8911 12.3492 2.2952 0.9528 -6.5758 -4437.8798 -680.3541 -423.4423 29.6863 21.5586 28.0253 9.9687 -21.8779 -9.3899 -979.0251 -889.7278 -175.5930 15.0958 -10.9181 7.5460 0 -655.7860538 6.278E-9 4.887E-5 6.5489958,-4.2541556,-2.2948403,3.8081621,1.3716507,2.3319979 C01 [X(C13H18O2)] -0.2928969 0.7459667 -0.1314798 @ 0.000171075 -0.000036011 0.000009507 0.000004330 -0.000124528 -0.000005212 -0.000214012 -0.000042435 0.000007250 0.000093557 -0.000051771 0.000071155 0.000005276 0.000087832 -0.000006454 0.000054727 0.000062542 0.000000898 -0.000062310 -0.000041087 -0.000072853 -0.000035328 -0.000059464 -0.000018450 -0.000101885 -0.000008279 -0.000006598 0.000008378 0.000017124 0.000006030 0.000047122 -0.000029280 -0.000024583 0.000060204 0.000012090 0.000026684 -0.000030979 0.000224332 0.000059059 -0.000002923 0.000006439 -0.000000061 0.000051671 -0.000044961 -0.000024257 -0.000049807 -0.000004164 -0.000028331 -0.000031995 0.000015079 -0.000013552 -0.000025849 -0.000026237 0.000014057 -0.000010880 -0.000003885 -0.000023783 -0.000022647 0.000009474 0.000008605 0.000032973 0.000030081 -0.000012929 0.000009482 -0.000010555 0.000008836 0.000049033 0.000018304 0.000004626 0.000005558 0.000002988 -0.000003006 -0.000008949 0.000003705 0.000013063 0.000002609 -0.000007628 -0.000002655 0.000006459 0.000007160 0.000002059 0.000016142 -0.000000436 0.000002468 0.000015307 -0.000005474 -0.000008792 0.000015318 -0.000001851 0.000017024 -0.000023169 -0.000014744 -0.000006900 -0.000022938 0.000009896 0.000015072 -0.000005548 0.000005743 -0.000007976 188.13789999999995 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000166175 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23756.inp" -scrdir="/scratch/" chk=000166175-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 000166175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000050 0.056150 0.012875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.2909109056 186 432 186 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350982 0.000000 1.530907 2.932680 0.000000 2.492781 3.106430 1.563903 0.000000 3.888712 4.398757 2.596341 1.522830 0.000000 2.380915 4.370661 1.536167 2.575912 3.156200 0.000000 2.507917 3.057771 1.539762 2.596752 3.172463 2.541605 0.000000 4.726091 5.648054 3.464298 2.566127 1.419042 3.416295 4.234140 0.000000 4.774497 4.731991 3.453015 2.559981 1.419290 4.218772 3.421832 2.428900 0.000000 6.682601 7.093675 5.249023 4.402391 2.879571 5.383189 5.386180 2.464959 2.465494 0.000000 6.067515 6.862393 4.711751 3.867206 2.466356 4.580858 5.216105 1.412198 2.810018 1.418530 0.000000 6.104661 6.130091 4.702673 3.862607 2.465831 5.205994 4.580351 2.809102 1.411954 1.418800 2.428946 0.000000 1.393841 1.254221 2.555061 3.092200 4.551601 3.725190 3.075604 5.606240 5.198955 7.380493 6.926976 6.601165 0.000000 8.185475 8.564220 6.731082 5.921542 4.398769 6.770650 6.770116 3.860491 3.860515 1.519432 2.559173 2.559004 8.888142 0.000000 2.380247 2.464017 3.846214 4.436144 5.941789 4.703439 4.434123 6.874474 6.685166 8.804615 8.243857 8.086208 1.517164 10.320456 0.000000 2.625724 3.557321 2.163248 1.106776 2.166656 2.764701 3.514105 2.708010 3.415241 4.893774 4.096577 4.594505 3.288679 6.384049 4.372232 0.000000 2.709959 2.395779 2.169598 1.103586 2.162654 3.500740 2.808325 3.411027 2.700586 4.885565 4.588465 4.087656 2.772059 6.374856 4.167174 1.785408 0.000000 2.604856 4.698446 2.179666 3.530730 4.176283 1.103661 2.759802 4.469148 5.105897 6.291663 5.550966 6.074449 3.925410 7.626318 4.701000 3.751951 4.326133 0.000000 2.596091 4.736270 2.185891 2.797632 3.475667 1.104061 3.502782 3.472432 4.747654 5.733021 4.716189 5.719892 3.946028 7.115354 4.713250 2.529491 3.767831 1.789489 0.000000 3.374739 5.107094 2.176741 2.861155 2.866359 1.102822 2.822085 2.860754 3.823779 4.582906 3.800039 4.568252 4.644399 5.881581 5.740566 3.180852 3.865387 1.793379 1.793777 0.000000 2.831154 2.436435 2.196445 2.813731 3.459939 3.506574 1.101137 4.732763 3.425042 5.681183 5.687649 4.655438 2.879074 7.055310 4.297543 3.794487 2.578660 3.777493 4.354827 3.828632 0.000000 2.700247 3.488618 2.181531 3.544231 4.199527 2.777144 1.104689 5.134091 4.487291 6.317096 6.104264 5.570233 3.288301 7.651437 4.399452 4.326066 3.781324 2.536222 3.773000 3.174871 1.794956 0.000000 3.461822 4.016523 2.170754 2.899874 2.908195 2.781798 1.104030 3.841378 2.918395 4.606182 4.582574 3.840793 4.128359 5.898586 5.514991 3.886768 3.258159 3.093965 3.808451 2.610529 1.793667 1.788780 0.000000 4.574925 5.840996 3.528212 2.771672 2.177984 3.167697 4.599928 1.097243 3.426726 3.452033 2.173308 3.906254 5.579235 4.731321 6.681863 2.508221 3.743562 4.217264 2.891799 2.756620 5.206837 5.384376 4.377500 0.000000 4.662594 4.137776 3.507345 2.759976 2.177194 4.579450 3.169789 3.425955 1.097004 3.453057 3.906935 2.174174 4.822237 4.731991 6.328101 3.743644 2.499915 5.354354 5.203488 4.369601 2.837602 4.227615 2.831582 4.337820 0.000000 6.817939 7.806240 5.517657 4.739346 3.453789 5.144038 6.125625 2.174212 3.907207 2.177476 1.097251 3.426555 7.768443 2.763232 9.010874 4.793772 5.536100 6.074499 5.131690 4.315881 6.683000 6.943600 5.492149 2.493479 5.004123 0.000000 6.877037 6.629229 5.503919 4.732738 3.453162 6.114662 5.138200 3.906235 2.173562 2.177595 3.426410 1.097194 7.244230 2.762689 8.752179 5.541674 4.784265 6.911578 6.711418 5.487162 5.059263 6.089354 4.359484 5.003392 2.494474 4.338049 0.000000 8.593182 8.824684 7.106139 6.416185 4.918807 7.227842 6.905039 4.615609 4.121022 2.181649 3.431112 2.729377 9.236472 1.104428 10.711577 7.021536 6.783694 8.001869 7.710479 6.324547 7.124559 7.740528 5.956526 5.562963 4.820532 3.756626 2.527805 0.000000 8.771651 9.005683 7.382778 6.388294 4.894294 7.515602 7.514535 4.355122 4.350033 2.178801 3.091558 3.084607 9.388596 1.107656 10.804253 6.761276 6.746609 8.438821 7.767817 6.696970 7.706917 8.460207 6.719289 5.181457 5.174303 3.200498 3.188238 1.780628 0.000000 8.576406 9.213492 7.113959 6.418784 4.919558 6.914536 7.234158 4.119441 4.618456 2.182007 2.726663 3.434126 9.411841 1.104450 10.800956 6.790493 7.014817 7.723389 7.197186 5.945172 7.659621 8.037498 6.336756 4.816616 5.567311 2.522211 3.760877 1.787160 1.780907 0.000000 2.649338 3.173015 4.122001 4.529337 6.046423 4.777379 5.023973 6.811506 6.961665 8.921101 8.215837 8.340374 2.162131 10.438875 1.103910 4.191575 4.382667 4.867367 4.528808 5.835904 5.012322 5.077871 6.047956 6.465122 6.743292 8.891552 9.096418 10.934063 10.871742 10.865094 0.000000 2.641022 3.179254 4.105763 5.014932 6.472350 4.733218 4.544557 7.351187 7.224112 9.286077 8.705000 8.597384 2.162482 10.789355 1.103791 5.011876 4.892926 4.472427 4.813657 5.795897 4.551693 4.240407 5.628155 7.125632 6.888379 9.441436 9.263804 11.142871 11.360294 11.206776 1.777190 0.000000 3.325676 2.610236 4.685641 5.119115 6.603524 5.697150 5.098892 7.637583 7.204826 9.442300 8.981894 8.616523 2.151985 10.948643 1.099623 5.109831 4.638861 5.722374 5.749618 6.696661 4.745733 5.094477 6.183914 7.523309 6.716289 9.800289 9.195912 11.299000 11.379130 11.507107 1.802524 1.803256 0.000000 C13H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,7,11,12,8,9,4,10,13,5,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s1s2;s10;s13;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5920527 0.2599855 0.2467656 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= 8001 NPrTT= 40272 LenC2= 7279 LenP2D= 24014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.75D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.417469168423 -655.438993881002 -0.021524712579 -655.623250809059 -0.184256928057 -655.034273546092 0.588977262967 -655.736537871068 -0.702264324976 -655.783830798553 -0.047292927485 -655.785804861442 -0.001974062889 -655.785921894288 -0.000117032845 -655.785931976389 -0.000010082101 -655.786042095724 -0.000110119335 -655.786041880116 0.000000215608 -655.786042284104 -0.000000403988 -655.786042330969 -0.000000046864 -655.786042362260 -0.000000031291 -655.786042363992 -0.000000001732 -655.786042364024 -0.000000000032 -655.786042364045 -0.000000000021 -655.786042364 17 6.524191403455e+02 -3.477881054017e+03 1.194384960402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511334. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.71D+02 9.03D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 8.88D+01 2.55D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.75D-01 6.50D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 5.64D-05 8.06D-04. 53 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 6.80D-09 8.22D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 6.75D-13 8.55D-08. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 3.56D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.655 0.454 135.572 8.288 -9.645 99.952 304.336 1.156 281.307 18.619 -29.713 162.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1840.700S 2017-09-10T14:28:20.000+02:00 -18.79373 -18.75276 -10.02497 -9.97233 -9.91330 -9.91133 -9.90274 -9.90148 -9.90085 -9.90046 -9.90014 -9.89668 -9.89156 -9.88535 -9.88209 -0.99389 -0.92096 -0.77868 -0.74255 -0.70188 -0.67179 -0.67031 -0.64354 -0.62426 -0.59517 -0.55123 -0.54471 -0.51459 -0.46466 -0.44132 -0.43175 -0.42082 -0.41398 -0.40652 -0.39864 -0.39204 -0.37720 -0.37127 -0.36965 -0.36790 -0.35391 -0.35088 -0.33901 -0.33705 -0.32837 -0.31988 -0.31727 -0.30654 -0.29929 -0.29658 -0.28859 -0.28030 -0.25159 -0.22262 -0.21726 -0.20602 -0.04081 -0.03578 -0.03313 0.04815 0.08300 0.08789 0.09710 0.10556 0.10999 0.11462 0.12446 0.13584 0.13822 0.13962 0.14199 0.14765 0.15179 0.15836 0.16388 0.16684 0.17090 0.17364 0.17736 0.17952 0.18341 0.18980 0.20111 0.20712 0.21740 0.22417 0.23094 0.24678 0.25171 0.25349 0.26532 0.27012 0.27660 0.28234 0.29019 0.29263 0.30319 0.32339 0.32646 0.33358 0.34984 0.35464 0.36231 0.36447 0.37287 0.38274 0.38446 0.38719 0.39128 0.40873 0.41602 0.42047 0.42137 0.43057 0.44785 0.45086 0.46584 0.49606 0.49832 0.51764 0.52711 0.53439 0.56683 0.57880 0.58136 0.61315 0.61558 0.63609 0.64869 0.67660 0.71075 0.72151 0.73638 0.76153 0.77536 0.82653 0.85769 0.86789 0.87452 0.89287 0.89557 0.92152 0.94377 0.95544 0.96845 0.99042 0.99925 1.03306 1.04724 1.05171 1.06535 1.07193 1.08472 1.08975 1.09757 1.11716 1.13512 1.16110 1.18006 1.20212 1.21891 1.26258 1.26788 1.28003 1.31745 1.33329 1.37387 1.42019 1.48003 1.65929 1.76020 22.32613 22.39115 22.49514 22.55248 22.57926 22.61463 22.61814 22.63889 22.64225 22.66502 22.70044 22.71655 22.79408 41.52879 41.55521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287863 -0.268615 0.373649 -0.643311 0.476758 -0.730638 -0.739949 -0.389564 -0.388923 0.433827 -0.401385 -0.399908 0.308275 -0.807521 -0.763559 0.216542 0.269788 0.227580 0.220866 0.234145 0.260094 0.220554 0.238061 0.230770 0.237718 0.227793 0.228749 0.224540 0.235743 0.223728 0.244720 0.244641 0.242696 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 O O C C C C C C C C C C C C C -0.287863 -0.268615 0.373649 -0.156981 0.476758 -0.048046 -0.021241 -0.158794 -0.151205 0.433827 -0.173592 -0.171159 0.308275 -0.123510 -0.031503 0.00000 2.96720434e-01 7.35146845e-01 1.76364353e-01 2.02654848e+02 4.54120442e-01 1.35572175e+02 8.28815390e+00 -9.64457127e+00 9.99523632e+01 -40.0389 -11.9133 -3.1552 0.0004 0.0005 0.0007 6.6428 10.5797 30.3295 1 2 3 4 5 6 7 8 9 10 11 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