Gaussian 09 GINC-KIMIK2026 CBGUSER 000013917 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21813.inp" -scrdir="/scratch/" chk=000013917.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 000013917 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 16 16 16 12 15 15 15 16 32 5 6 7 17 8 9 10 18 19 20 21 22 11 13 12 23 24 25 26 14 27 14 28 29 30 31 33 34 35 1.3611 1.4084 1.2275 1.3797 1.4444 1.0154 1.5191 1.5424 1.5336 1.0942 1.3818 1.3826 1.5238 1.0964 1.0976 1.0952 1.0957 1.0959 1.3949 1.4933 1.3948 1.086 1.0947 1.0941 1.0946 1.3949 1.0867 1.3947 1.0961 1.095 1.0948 1.0866 1.0928 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 12 15 15 16 5 5 5 6 6 7 4 4 8 4 4 4 10 10 18 4 4 4 20 20 21 5 5 11 5 5 12 6 6 6 24 24 25 8 8 14 1 1 9 8 8 8 28 28 29 11 11 12 1 1 2 3 3 3 33 33 34 1 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 16 32 32 6 7 17 7 17 17 8 9 9 10 18 19 18 19 19 20 21 22 21 22 22 11 13 13 12 23 23 24 25 26 25 26 26 14 27 27 9 14 14 28 29 30 29 30 30 12 31 31 2 3 3 33 34 35 34 35 35 114.9471 123.5615 118.2245 118.2139 113.149 110.4949 111.2749 110.3136 105.9562 105.2795 120.0324 118.1213 121.8463 113.1124 111.2706 108.9308 109.0431 107.967 106.2346 112.2857 110.4946 110.997 107.3868 107.8558 107.6262 119.0846 121.8842 119.0313 119.0646 121.7922 119.1432 109.9958 111.6485 111.0134 107.6489 107.9149 108.4835 119.996 120.9764 119.0276 120.0046 119.9887 120.0067 111.408 110.8886 110.9329 106.6408 106.6615 110.1414 120.0019 119.6231 120.375 123.6478 110.7478 125.6042 108.1728 108.1818 111.4207 109.3013 109.8583 109.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 15 15 12 12 16 16 32 32 15 15 15 32 32 32 6 6 7 7 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 9 9 4 4 8 8 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 23 23 8 8 27 27 1 1 9 9 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 9 14 2 3 1 2 1 2 33 34 35 33 34 35 8 9 8 9 8 9 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 11 13 11 13 12 23 12 23 24 25 26 24 25 26 24 25 26 14 27 14 27 28 29 30 28 29 30 1 14 1 14 12 31 12 31 11 31 11 31 -90.0345 89.998 -0.1302 -179.994 -179.9987 0.1408 0.0108 -179.8497 -120.2153 121.4917 0.6377 59.7752 -58.5178 -179.3718 -119.1451 60.8982 116.5997 -63.357 0.0193 -179.9374 62.9676 -60.1824 -176.9698 -172.6784 64.1717 -52.6157 -59.2185 177.6315 60.8441 66.1066 -174.0286 -54.7067 -59.7592 60.1056 179.4275 -173.6505 -53.7857 65.5362 -179.9718 0.0228 -0.0167 179.9779 179.9605 0.0398 0.0046 -179.9162 175.9316 -64.6263 56.5623 -59.6952 59.747 -179.0645 55.3195 174.7617 -64.0498 0.0189 179.9977 -179.9759 0.003 -179.701 -61.0904 61.6333 0.2936 118.9041 -118.3721 -179.962 0.0054 -0.0392 179.9283 -0.0092 179.9541 -179.9885 -0.0252 179.9644 0.0014 -0.003 -179.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8248 LenP2D= 26954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.36D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00171 0.00278 0.00324 0.00365 0.00502 0.00974 0.01229 0.01387 0.01637 0.01793 0.01987 0.02053 0.02159 0.02170 0.02221 0.02348 0.02503 0.02771 0.03668 0.04305 0.04846 0.05295 0.05326 0.05492 0.05559 0.05568 0.05900 0.06898 0.07182 0.07223 0.07405 0.07902 0.08388 0.12180 0.13348 0.15495 0.15616 0.15872 0.15928 0.15955 0.15998 0.16009 0.16021 0.16036 0.16076 0.16097 0.16143 0.16261 0.16344 0.16615 0.16965 0.18057 0.20047 0.21057 0.22073 0.22222 0.23526 0.24663 0.25269 0.25316 0.26545 0.27503 0.29111 0.29716 0.30446 0.32352 0.33646 0.33806 0.33937 0.34028 0.34109 0.34159 0.34187 0.34242 0.34275 0.34311 0.34413 0.34462 0.34505 0.34652 0.34734 0.34958 0.35161 0.35224 0.35970 0.36817 0.39918 0.42582 0.43697 0.44524 0.45152 0.46272 0.46758 0.49055 0.49758 0.56530 0.82019 0.91746 RFO step: Lambda=-3.00024633D-08. 1 2 3 0.00232009 0.00000216 0.00000000 0.00000138 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.69919 2.68378 2.37295 2.60057 2.76693 1.92753 2.90114 2.94540 2.93470 2.09166 2.69668 2.68348 2.91675 2.09376 2.09562 2.08905 2.09042 2.08845 2.68358 2.87583 2.66313 2.06169 2.08905 2.08855 2.09229 2.66012 2.07206 2.66596 2.08575 2.09086 2.09084 2.06724 2.08943 2.08964 2.08141 2.17145 2.12996 2.04651 2.10672 1.95660 1.93908 1.89376 1.93088 1.86428 1.87546 2.13272 2.05926 2.09118 1.98301 1.90562 1.88787 1.91366 1.91249 1.85683 1.93911 1.92943 1.94201 1.88208 1.87900 1.89003 2.06792 2.13585 2.07942 2.09685 2.10261 2.08372 1.94008 1.93808 1.93821 1.88257 1.87972 1.88267 2.12880 2.07881 2.07557 2.19297 1.98028 2.10992 1.93046 1.95592 1.95294 1.87587 1.87671 1.86795 2.07169 2.12440 2.08710 2.21109 1.86842 2.20367 1.94197 1.94278 1.88384 1.90131 1.89661 1.89623 -0.02516 3.12218 -0.01106 3.13132 3.13971 -0.00109 -0.00076 -3.14157 -2.08841 2.07049 -0.00897 1.05203 -1.07225 3.13147 -2.06807 1.08174 2.04465 -1.08873 -0.01341 3.13639 1.09348 -1.04850 -3.06221 -3.01468 1.12652 -0.88719 -0.97865 -3.12063 1.14884 1.11840 -3.07585 -0.97501 -1.06656 1.02238 3.12322 -3.09566 -1.00672 1.09412 -3.13248 0.01061 0.00076 -3.13933 3.13228 -0.00911 -0.00131 3.14049 3.13543 -1.05182 1.04300 -1.01021 1.08573 -3.10264 1.02167 3.11761 -1.07076 -0.00018 -3.14137 3.13996 -0.00123 -3.12775 -1.03487 1.06348 0.01535 2.10823 -2.07660 -3.13417 0.00128 0.00723 -3.14051 0.00014 3.14035 3.14133 -0.00165 3.13546 -0.00478 -0.00069 -3.14093 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 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0.00000 -0.00012 -0.00012 -0.00011 -0.00015 -0.00015 -0.00014 0.00015 -0.00011 0.00038 0.00012 0.00002 0.00000 0.00001 -0.00002 -0.00018 -0.00015 0.00005 0.00008 0.00007 0.00005 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00008 0.00001 -0.00005 0.00008 -0.00006 -0.00007 -0.00002 0.00005 -0.00004 0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00032 0.00027 -0.00053 -0.00045 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0.00048 0.00027 0.00000 -0.00001 0.00000 -0.00002 -0.00019 -0.00017 0.00001 0.00002 2.69926 2.68385 2.37297 2.60060 2.76695 1.92753 2.90109 2.94538 2.93478 2.09165 2.69674 2.68348 2.91675 2.09374 2.09564 2.08905 2.09044 2.08845 2.68357 2.87586 2.66313 2.06172 2.08905 2.08856 2.09228 2.66015 2.07207 2.66594 2.08574 2.09086 2.09087 2.06724 2.08943 2.08964 2.08142 2.17143 2.12997 2.04650 2.10671 1.95694 1.93888 1.89369 1.93096 1.86419 1.87539 2.13262 2.05939 2.09114 1.98302 1.90582 1.88777 1.91363 1.91246 1.85675 1.93902 1.92948 1.94201 1.88214 1.87902 1.88999 2.06794 2.13581 2.07943 2.09686 2.10262 2.08370 1.94005 1.93807 1.93826 1.88256 1.87972 1.88268 2.12881 2.07881 2.07557 2.19294 1.98027 2.10996 1.93046 1.95592 1.95294 1.87589 1.87670 1.86794 2.07167 2.12440 2.08711 2.21109 1.86845 2.20365 1.94199 1.94279 1.88383 1.90129 1.89659 1.89624 -0.02643 3.12111 -0.01173 3.13078 3.13996 -0.00072 -0.00130 3.14120 -2.08837 2.07052 -0.00895 1.05288 -1.07141 3.13230 -2.07054 1.07971 2.04197 -1.09096 -0.01584 3.13441 1.09320 -1.04890 -3.06258 -3.01492 1.12616 -0.88752 -0.97900 -3.12109 1.14841 1.11804 -3.07616 -0.97533 -1.06727 1.02171 3.12254 -3.09626 -1.00728 1.09355 -3.13211 0.01097 0.00067 -3.13944 3.13194 -0.00978 -0.00121 3.14026 3.13580 -1.05149 1.04336 -1.00960 1.08630 -3.10203 1.02216 3.11806 -1.07027 -0.00014 -3.14132 3.14001 -0.00117 -3.12814 -1.03523 1.06310 0.01495 2.10785 -2.07700 -3.13401 0.00122 0.00771 -3.14024 0.00014 3.14033 3.14133 -0.00167 3.13528 -0.00495 -0.00068 -3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.008985 0.002320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.615686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 16 16 16 12 15 15 15 16 32 5 6 7 17 8 9 10 18 19 20 21 22 11 13 12 23 24 25 26 14 27 14 28 29 30 31 33 34 35 1.4283 1.4202 1.2557 1.3762 1.4642 1.02 1.5352 1.5586 1.553 1.1069 1.427 1.42 1.5435 1.108 1.109 1.1055 1.1062 1.1052 1.4201 1.5218 1.4093 1.091 1.1055 1.1052 1.1072 1.4077 1.0965 1.4108 1.1037 1.1064 1.1064 1.0939 1.1057 1.1058 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 12 15 15 16 5 5 5 6 6 7 4 4 8 4 4 4 10 10 18 4 4 4 20 20 21 5 5 11 5 5 12 6 6 6 24 24 25 8 8 14 1 1 9 8 8 8 28 28 29 11 11 12 1 1 2 3 3 3 33 33 34 1 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 16 32 32 6 7 17 7 17 17 8 9 9 10 18 19 18 19 19 20 21 22 21 22 22 11 13 13 12 23 23 24 25 26 25 26 26 14 27 27 9 14 14 28 29 30 29 30 30 12 31 31 2 3 3 33 34 35 34 35 35 124.415 122.0375 117.2561 120.7063 112.1049 111.1013 108.5042 110.6312 106.8155 107.4562 122.1959 117.9869 119.8155 113.618 109.1838 108.1668 109.6449 109.5774 106.3884 111.1027 110.5484 111.2689 107.8352 107.659 108.2907 118.4832 122.375 119.1417 120.1409 120.4706 119.3885 111.1582 111.0435 111.0515 107.8635 107.7002 107.8692 121.9715 119.1072 118.9212 125.6479 113.4615 120.8897 110.6073 112.0658 111.895 107.4797 107.5275 107.0259 118.6991 121.7189 119.5819 126.6862 107.0528 126.261 111.2669 111.3131 107.9359 108.9368 108.6676 108.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 12 12 16 16 32 32 15 15 15 32 32 32 6 6 7 7 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 9 9 4 4 8 8 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 23 23 8 8 27 27 1 1 9 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 9 14 2 3 1 2 1 2 33 34 35 33 34 35 8 9 8 9 8 9 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 11 13 11 13 12 23 12 23 24 25 26 24 25 26 24 25 26 14 27 14 27 28 29 30 28 29 30 1 14 1 14 12 31 12 31 11 31 11 -1.4415 178.8878 -0.6339 179.4114 179.8923 -0.0627 -0.0437 180.0013 -119.6569 118.6305 -0.5137 60.2769 -61.4356 179.4201 -118.4914 61.9789 117.1499 -62.3798 -0.7686 179.7017 62.6519 -60.0746 -175.4518 -172.7286 64.5449 -50.8323 -56.0726 -178.7991 65.8236 64.0798 -176.233 -55.8637 -61.1093 58.5779 178.9472 -177.3683 -57.6811 62.6882 -179.4779 0.6081 0.0434 -179.8705 179.4662 -0.5222 -0.075 179.9365 179.6469 -60.2648 59.7595 -57.8807 62.2076 -177.7681 58.5374 178.6257 -61.35 -0.0102 -179.9871 179.9066 -0.0704 -179.207 -59.2937 60.9329 0.8796 120.7929 -118.9805 -179.5745 0.0734 0.414 -179.938 0.0079 179.9287 179.9849 -0.0943 179.6487 -0.2739 -0.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 202.1445999999999 AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325127 0.000000 2.294295 2.320000 0.000000 4.876387 5.369423 6.746588 0.000000 3.639474 4.283754 5.663161 1.519081 0.000000 5.285126 5.220907 6.748705 1.542396 2.555149 0.000000 5.247135 6.211906 7.148234 1.533627 2.508185 2.524554 0.000000 4.150812 4.718536 6.233083 2.513569 1.381784 3.609766 3.547259 0.000000 2.386857 3.305216 4.367388 2.489803 1.382610 3.086810 3.051443 2.415993 0.000000 5.705545 5.075310 6.988559 2.558571 3.103394 1.523842 3.895669 3.737883 3.726208 0.000000 3.658450 4.298030 5.679340 3.791465 2.393546 4.769549 4.701791 1.394930 2.789738 4.769276 0.000000 1.361146 2.671092 3.532628 3.775646 2.393922 4.387080 4.339778 2.789666 1.394826 4.760182 2.415882 0.000000 5.643995 6.062994 7.704730 2.931236 2.513815 4.033704 3.974721 1.493342 3.791620 3.982180 2.489519 4.282868 0.000000 2.386551 3.302761 4.366757 4.282924 2.763980 5.084887 5.023061 2.416014 2.415878 5.204779 1.394899 1.394695 3.775517 0.000000 1.408374 1.227539 1.379692 5.543981 4.395605 5.600045 6.116353 4.914109 3.182492 5.759387 4.412721 2.335241 6.367986 3.181878 0.000000 3.677074 2.900167 1.444429 7.821361 6.813176 7.604564 8.315785 7.379379 5.565491 7.676224 6.828056 4.810870 8.809724 5.564771 2.488647 0.000000 5.769921 6.184771 7.700930 1.094171 2.170485 2.122281 2.105623 2.613639 3.406841 2.742643 4.005347 4.562582 2.420812 4.799530 6.445200 8.768296 0.000000 4.757070 4.664681 5.990348 2.192687 2.830821 1.096351 2.818759 4.073873 2.837008 2.148089 5.039783 4.105095 4.799924 5.052362 4.962538 6.792217 3.052869 0.000000 6.279570 6.258634 7.703072 2.163798 3.486155 1.097553 2.691169 4.493138 4.068896 2.135075 5.740691 5.415050 4.681354 6.125521 6.613067 8.530586 2.440721 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AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392619 0.000000 2.248792 2.348364 0.000000 5.058000 4.907602 6.800306 0.000000 3.799543 4.278357 5.784533 1.535220 0.000000 5.462266 4.885737 6.940566 1.558641 2.566542 0.000000 5.431610 4.905164 6.914530 1.552976 2.546627 2.558681 0.000000 4.260560 5.349866 6.453089 2.593811 1.427019 3.676103 3.647360 0.000000 2.524380 2.911499 4.382617 2.533669 1.420035 3.119289 3.099752 2.463328 0.000000 5.880139 5.662017 7.463153 2.596024 3.124650 1.543480 3.951105 3.795251 3.772547 0.000000 3.678079 5.352746 5.924991 3.876646 2.446611 4.835158 4.799733 1.420087 2.810361 4.835678 0.000000 1.428349 2.982625 3.625222 3.839155 2.451991 4.433797 4.404819 2.837260 1.409268 4.819482 2.424687 0.000000 5.779456 6.787666 7.974586 3.059945 2.584186 4.152291 4.130429 1.521826 3.876518 4.076210 2.537206 4.358376 0.000000 2.373809 4.363627 4.591738 4.380869 2.846630 5.161754 5.126265 2.472883 2.453096 5.287362 1.407675 1.410766 3.849046 0.000000 1.420195 1.255711 1.376164 5.429514 4.468911 5.589775 5.577687 5.260878 3.052597 6.181341 4.931886 2.519944 6.770970 3.725380 0.000000 3.654612 2.904608 1.464197 7.759581 6.926967 7.739864 7.724869 7.742643 5.506963 8.343950 7.325101 4.961572 9.255134 6.022770 2.485053 0.000000 5.928138 5.986743 7.795150 1.106858 2.158852 2.157003 2.160588 2.651598 3.438572 2.772370 4.064526 4.609139 2.514371 4.873924 6.436307 8.812150 0.000000 4.888619 3.963038 6.104977 2.189041 2.808070 1.107972 2.828510 4.101798 2.815898 2.181694 5.051211 4.095253 4.888292 5.070546 4.786263 6.787736 3.076581 0.000000 6.453762 5.631993 7.809775 2.176456 3.504602 1.108956 2.701555 4.580130 4.098625 2.181558 5.827526 5.461513 4.834267 6.212866 6.464337 8.498219 2.503446 1.775030 0.000000 4.917051 4.027612 6.125157 2.206816 2.844678 2.826420 1.105478 4.131586 2.857287 4.302402 5.081399 4.130711 4.912133 5.102985 4.823913 6.809943 3.092960 2.646780 3.043119 0.000000 6.478156 5.734166 7.857159 2.200314 3.507837 2.797776 1.106203 4.543637 4.130644 4.203927 5.789590 5.474677 4.772928 6.196201 6.524455 8.566680 2.487200 3.191414 2.478538 1.787416 0.000000 5.557201 5.343234 7.133122 2.208677 2.781989 3.529552 1.105158 3.573024 3.399092 4.787123 4.631591 4.501831 3.963535 5.036758 5.851810 8.020787 2.530410 3.839344 3.731754 1.784568 1.792320 0.000000 2.785044 2.197648 4.139699 2.725564 2.185868 2.964171 2.958457 3.455872 1.090998 3.877545 3.901243 2.164558 4.765758 3.434266 2.765126 5.034682 3.792598 2.329254 3.811286 2.374221 3.881633 3.473736 0.000000 6.468277 5.997833 7.823681 3.554717 4.124833 2.199126 4.751575 4.855476 4.559651 1.105476 5.807759 5.567191 5.158488 6.133979 6.603441 8.570648 3.786150 2.523276 2.526875 4.970382 4.875611 5.685265 4.486197 0.000000 5.155429 5.288510 6.831422 2.867103 2.807168 2.197476 4.326909 3.283813 3.311398 1.105211 4.082482 4.108676 3.787084 4.455874 5.608280 7.814780 3.141809 2.549170 3.107346 4.592549 4.817238 5.038906 3.615755 1.786934 0.000000 6.672136 6.641304 8.401986 2.864139 3.516749 2.199075 4.248667 3.879885 4.466208 1.107194 5.027686 5.486218 3.729964 5.738606 7.106280 9.349491 2.588340 3.108777 2.544225 4.835997 4.376928 4.962854 4.718702 1.786679 1.788388 0.000000 4.536012 6.386330 6.748719 4.764403 3.439812 5.745981 5.708926 2.175735 3.906836 5.591619 1.096486 3.415849 2.719999 2.162572 5.867722 8.184705 4.761811 6.056274 6.706597 6.084022 6.653280 5.443209 4.997686 6.564336 4.815857 5.628420 0.000000 6.202286 7.510834 8.444776 4.147215 3.487442 5.207027 5.173065 2.171760 4.634962 4.983049 2.610134 4.835000 1.103730 4.017384 7.336312 9.796106 3.609589 5.908323 5.915090 5.924620 5.836803 4.898101 5.614243 6.029308 4.564726 4.586887 2.323610 0.000000 6.304200 7.122643 8.442540 3.033401 2.922404 4.329143 3.756514 2.192091 4.259160 4.548148 3.286912 4.895002 1.106434 4.519593 7.205950 9.672986 2.322787 5.122832 4.821021 4.667749 4.279824 3.397199 5.036259 5.637791 4.482847 4.144504 3.501702 1.782144 0.000000 6.300721 7.112324 8.441763 3.060937 2.930237 3.799735 4.348208 2.189959 4.261988 3.415948 3.274436 4.890294 1.106426 4.508380 7.200787 9.671347 2.354890 4.666693 4.404797 5.171087 4.824897 4.419671 5.042419 4.438483 3.238406 2.859618 3.483741 1.782683 1.779120 0.000000 2.544922 4.846198 4.524708 5.474350 3.940456 6.215725 6.177642 3.469583 3.438112 6.265921 2.190312 2.170415 4.727217 1.093936 3.963845 5.988811 5.952947 6.066864 7.279662 6.097332 7.259255 6.036425 4.326742 7.059979 5.364174 6.722041 2.513253 4.701339 5.422269 5.408138 0.000000 2.304339 3.220407 1.020006 7.257711 6.084686 7.506774 7.465405 6.542030 4.748564 7.918394 5.804196 3.727696 8.052856 4.408464 2.054249 2.170150 8.185006 6.757607 8.441370 6.766880 8.465460 7.589285 4.722747 8.337982 7.184028 8.799857 6.501192 8.395695 8.577419 8.579920 4.103308 0.000000 4.271952 3.664420 2.130917 8.465006 7.610453 8.310656 8.562692 8.381533 6.202438 8.761722 7.905755 5.598968 9.891611 6.583245 3.216752 1.105677 9.507210 7.339000 9.089352 7.671649 9.392464 8.923870 5.761430 8.889911 8.180363 9.791696 8.723420 10.399934 10.396082 10.241434 6.466408 2.574527 0.000000 4.270747 3.653974 2.131574 8.427503 7.586445 8.537838 8.243452 8.367588 6.179550 9.240994 7.904090 5.591887 9.876390 6.587252 3.211496 1.105788 9.473179 7.608022 9.266660 7.304366 9.087343 8.430785 5.728486 9.524474 8.732032 10.220358 8.727815 10.388967 10.223344 10.379146 6.482500 2.581473 1.799679 0.000000 3.913212 2.435881 2.085743 7.327623 6.692049 7.190471 7.197870 7.674143 5.296141 7.897769 7.458319 5.036094 9.151897 6.258672 2.536205 1.101437 8.414928 6.179037 7.850372 6.218760 7.947771 7.590853 4.631625 8.059194 7.495945 8.932821 8.403855 9.800487 9.507767 9.500781 6.410650 3.017825 1.793121 1.792972 0.000000 0.8071604 0.2860379 0.2390166 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= 194 194 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8195 LenP2D= 26662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.01D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.631260035584 -710.590292704064 0.040967331519 -710.896810271735 -0.306517567671 -710.877277843435 0.019532428300 -711.013132604319 -0.135854760884 -711.053013781980 -0.039881177661 -711.053561592200 -0.000547810220 -711.053854673860 -0.000293081661 -711.053860077660 -0.000005403800 -711.053858807117 0.000001270543 -711.053859028817 -0.000000221699 -711.053859346508 -0.000000317691 -711.053859451556 -0.000000105048 -711.053859481649 -0.000000030094 -711.053859482896 -0.000000001246 -711.053859482975 -0.000000000079 -711.053859483003 -0.000000000028 -711.053859482998 0.000000000005 -711.053859483 18 7.085337303626e+02 -3.885454591096e+03 1.351921226532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.43263962e-01 -9.60033380e-02 -6.13439549e-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 33 34 35 8 8 7 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 1 0.042807508 -0.006352204 -0.022523338 -0.011417021 -0.008819565 0.035320108 -0.019848019 0.008973981 -0.007582636 -0.000290288 -0.009379345 -0.006314070 -0.024082004 -0.030714700 -0.005064634 -0.001237146 0.000323110 0.002250203 -0.002424792 -0.000287905 -0.005393915 -0.007047932 0.022751129 0.011317802 0.017846818 -0.000010608 -0.005282180 0.002721992 -0.001949758 0.003486523 0.007652629 0.006438634 -0.000352871 -0.036913470 0.008909515 0.008048038 -0.005948966 0.006961058 0.004380416 0.008324261 0.010988835 0.001752188 0.027071673 -0.002596183 -0.017284694 0.003566819 0.000241717 -0.003612334 -0.003657549 0.005518365 0.005301209 0.006579113 -0.001365004 -0.004359424 -0.005411732 -0.004082586 -0.004611922 0.005937947 -0.002311832 -0.002573599 -0.005296245 -0.004798731 -0.001152983 -0.000482309 0.005121247 -0.003988698 0.001048267 -0.005585642 -0.001889538 0.000629279 -0.005639403 0.005131567 0.004710978 0.004606779 0.002048208 -0.006329523 0.003276118 0.003402468 -0.002491727 0.004902540 0.002652781 0.001150735 0.004992363 0.001804141 -0.007789261 -0.002537016 -0.002548054 -0.006290900 -0.004623399 0.002573550 0.006396188 0.002273098 0.000114548 -0.001886232 0.002215174 -0.004415525 0.009999869 0.001821541 0.005116154 0.006191381 -0.009365472 0.000960975 -0.003790341 0.000104149 0.003289538 0.042807508 0.010342790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.071856483123 -711.072007594588 -0.000151111465 -711.072007533252 0.000000061336 -711.072059117030 -0.000051583778 -711.072059095760 0.000000021270 -711.072059276852 -0.000000181092 -711.072059325519 -0.000000048667 -711.072059338771 -0.000000013252 -711.072059339769 -0.000000000999 -711.072059339800 -0.000000000030 -711.072059339824 -0.000000000025 -711.072059340 11 7.074652181949e+02 -3.843062609664e+03 1.331367258674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807763 -18.747524 -14.034932 -10.050490 -9.962168 -9.934616 -9.905674 -9.903999 -9.898900 -9.898572 -9.897429 -9.890605 -9.887530 -9.883771 -9.875463 -9.872608 -1.010065 -0.935846 -0.855884 -0.777031 -0.724429 -0.698486 -0.665401 -0.659505 -0.640958 -0.612758 -0.571284 -0.556015 -0.545317 -0.528667 -0.502393 -0.484947 -0.436801 -0.424155 -0.420492 -0.410440 -0.400431 -0.390206 -0.384253 -0.378686 -0.372665 -0.360652 -0.359864 -0.356609 -0.354758 -0.343076 -0.328521 -0.322367 -0.320924 -0.313914 -0.306011 -0.293491 -0.284786 -0.271020 -0.269291 -0.266421 -0.227518 -0.225775 -0.211858 -0.192115 -0.031672 -0.028959 0.003640 0.051378 0.071052 0.085926 0.093974 0.101384 0.103933 0.108908 0.115988 0.124254 0.133454 0.141308 0.141966 0.143893 0.150209 0.159794 0.162133 0.167391 0.170033 0.175288 0.177439 0.181948 0.194324 0.198413 0.202128 0.206824 0.211021 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-0.00037 -0.00186 0.00133 -0.00074 -0.00164 -0.00269 -0.00342 0.00376 0.05474 -0.00506 0.01963 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 N 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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13228 0.85943 0.94136 0.88986 1.04642 1.13431 1.26825 0.27151 0.31591 0.47692 1.13251 0.85921 0.97272 0.85224 1.24376 1.06416 1.07982 0.40154 0.26879 0.40587 1.15909 0.83129 0.82032 0.69357 0.94202 0.99164 1.19362 0.09673 0.17199 0.47621 1.17431 0.81403 0.71949 0.63606 0.90027 0.86462 0.85756 0.17364 0.05840 0.02325 1.17442 0.81381 0.75085 0.46384 0.90576 0.90105 0.76509 -0.19565 -0.22063 0.19503 1.17432 0.81424 0.72549 0.62555 0.92113 0.87141 0.85375 0.18844 0.14824 0.04885 1.17427 0.81429 0.72543 0.70476 0.92235 0.91041 0.86659 0.22326 0.23103 0.14882 1.17439 0.81393 0.75142 0.43699 0.89398 0.90469 0.78022 -0.04908 -0.16508 0.19490 1.17429 0.81392 0.74446 0.57790 0.91238 0.94416 0.78925 0.05808 0.24245 0.25397 1.17425 0.81436 0.72400 0.68912 0.91363 0.91645 0.87256 0.22201 0.22778 0.14486 1.17440 0.81404 0.75288 0.53644 0.91359 0.92301 0.77378 0.07857 0.16669 0.25716 1.17445 0.81394 0.77124 0.32876 0.72993 0.95852 0.84113 -0.03912 -0.10443 0.19134 1.17419 0.81427 0.72215 0.73379 0.88212 0.92549 0.92163 0.17663 0.27613 0.22856 1.17434 0.81407 0.74781 0.56530 0.93311 0.90515 0.79262 0.12054 0.13715 0.24557 1.17454 0.81437 0.80017 0.13519 0.85336 0.81739 0.78985 0.05427 0.11118 0.15452 1.17424 0.81445 0.73188 0.69831 0.87886 0.86635 0.94664 0.14619 0.15014 0.20069 0.52018 0.26397 0.51443 0.27304 0.51435 0.29023 0.51104 0.26415 0.51132 0.27920 0.51079 0.26765 0.50701 0.19055 0.51120 0.27435 0.50999 0.25708 0.51101 0.29037 0.51713 0.25252 0.51262 0.25924 0.50907 0.25909 0.50911 0.25453 0.51273 0.23742 0.49002 0.17969 0.51118 0.25904 0.51116 0.25878 0.50450 0.22332 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 34 35 O O N 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 H -0.336253 -0.280616 -0.376456 -0.221628 0.446422 -0.371424 -0.721218 0.263625 -0.510858 -0.699026 -0.390553 0.334246 -0.854967 -0.435672 0.295176 -0.607740 0.215852 0.212528 0.195420 0.224814 0.209479 0.221567 0.302438 0.214451 0.232936 0.198623 0.230351 0.228137 0.231840 0.236370 0.249847 0.330283 0.229775 0.230056 0.272179 0.00000 6.11052057e-01 5.06596535e-01 8.17040584e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5531 1.2876 0.2077 2.0281 -69.5621 -95.5094 -100.1484 1.3851 -0.2389 0.7592 18.8445 -7.1028 -11.7417 1.3851 -0.2389 0.7592 146.9801 49.5008 -10.9537 2.8835 8.5216 -9.9656 10.1220 6.4298 5.0554 -1.1541 -3606.4297 -1413.2628 -584.5941 39.2905 145.9437 106.3720 -29.3847 189.6897 -59.7710 -930.2889 -827.9718 -348.6876 -2.4550 60.5339 32.7435 0 -711.0720593 6.713E-9 9.945E-6 14.010444,-5.280765,-8.729679,1.0297697,-0.1776458,0.5644278 C01 [X(C13H19N1O2)] 0.6110521 0.5065965 0.0817041 @ -0.000009252 0.000015170 0.000019564 -0.000014247 -0.000008175 0.000004771 0.000007457 -0.000002009 0.000039003 0.000012360 0.000014024 0.000016117 0.000012929 -0.000048394 -0.000012339 0.000004717 0.000009794 -0.000008671 0.000007194 0.000003209 -0.000009409 -0.000003274 0.000019506 0.000009775 0.000008648 0.000024578 -0.000008484 -0.000005441 -0.000004107 -0.000006917 -0.000011089 0.000001173 -0.000009232 -0.000005630 0.000009251 -0.000001710 -0.000003569 0.000006324 -0.000008419 0.000008142 -0.000008291 0.000008444 0.000002863 0.000000159 -0.000009403 -0.000000645 0.000008488 -0.000005281 -0.000000246 -0.000001358 -0.000010999 -0.000003925 -0.000012538 0.000001094 -0.000004936 -0.000001200 -0.000007839 -0.000003168 -0.000001059 -0.000006593 -0.000001051 -0.000000714 -0.000006624 -0.000002607 0.000002159 -0.000003421 0.000010418 -0.000009733 0.000015427 0.000000762 -0.000003174 -0.000002571 -0.000003406 -0.000000785 0.000002498 -0.000002528 -0.000010999 -0.000004276 -0.000003087 0.000001309 0.000004003 -0.000002517 -0.000003701 0.000002448 -0.000000365 -0.000000855 -0.000007662 -0.000004894 -0.000013179 -0.000000236 -0.000003107 0.000002678 0.000002340 0.000001725 0.000005659 -0.000015268 0.000001453 -0.000001241 0.000008826 0.000008824 0.000005567 0.000008620 0.000001497 0.000002465 0.000002425 202.1445999999999 AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000013917 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-642.inp" -scrdir="/scratch/" chk=000013917-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 000013917 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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| 0.000322 0.000060 0.091237 0.029250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.918248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.1580485380 198 460 198 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 35 35 35 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 0 0 202.1445999999999 AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392619 0.000000 2.248791 2.348364 0.000000 5.058001 4.907602 6.800306 0.000000 3.799543 4.278357 5.784533 1.535220 0.000000 5.462266 4.885737 6.940566 1.558641 2.566542 0.000000 5.431611 4.905165 6.914531 1.552976 2.546628 2.558681 0.000000 4.260560 5.349865 6.453088 2.593812 1.427019 3.676103 3.647360 0.000000 2.524380 2.911499 4.382617 2.533669 1.420035 3.119290 3.099753 2.463328 0.000000 5.880139 5.662017 7.463153 2.596024 3.124650 1.543480 3.951105 3.795252 3.772547 0.000000 3.678079 5.352745 5.924991 3.876646 2.446611 4.835158 4.799734 1.420087 2.810361 4.835679 0.000000 1.428349 2.982624 3.625221 3.839155 2.451991 4.433797 4.404820 2.837260 1.409268 4.819482 2.424687 0.000000 5.779456 6.787666 7.974586 3.059945 2.584186 4.152291 4.130430 1.521826 3.876518 4.076210 2.537206 4.358376 0.000000 2.373810 4.363627 4.591738 4.380870 2.846631 5.161754 5.126266 2.472882 2.453096 5.287363 1.407675 1.410767 3.849046 0.000000 1.420195 1.255711 1.376164 5.429514 4.468912 5.589776 5.577687 5.260877 3.052597 6.181341 4.931885 2.519944 6.770970 3.725381 0.000000 3.654612 2.904608 1.464197 7.759581 6.926967 7.739864 7.724870 7.742642 5.506964 8.343950 7.325101 4.961572 9.255134 6.022770 2.485053 0.000000 5.928139 5.986743 7.795150 1.106858 2.158852 2.157003 2.160588 2.651598 3.438572 2.772370 4.064526 4.609139 2.514371 4.873924 6.436307 8.812150 0.000000 4.888618 3.963038 6.104977 2.189041 2.808070 1.107972 2.828510 4.101798 2.815898 2.181694 5.051211 4.095252 4.888292 5.070546 4.786262 6.787736 3.076582 0.000000 6.453763 5.631992 7.809775 2.176456 3.504603 1.108956 2.701556 4.580131 4.098626 2.181557 5.827527 5.461513 4.834268 6.212867 6.464337 8.498219 2.503447 1.775030 0.000000 4.917050 4.027612 6.125157 2.206816 2.844678 2.826420 1.105478 4.131586 2.857287 4.302403 5.081399 4.130711 4.912133 5.102985 4.823912 6.809943 3.092961 2.646780 3.043119 0.000000 6.478156 5.734167 7.857159 2.200313 3.507837 2.797775 1.106203 4.543637 4.130644 4.203926 5.789590 5.474677 4.772928 6.196202 6.524455 8.566680 2.487200 3.191414 2.478538 1.787416 0.000000 5.557202 5.343234 7.133122 2.208677 2.781990 3.529552 1.105158 3.573024 3.399092 4.787123 4.631591 4.501831 3.963535 5.036759 5.851810 8.020787 2.530410 3.839344 3.731754 1.784567 1.792320 0.000000 2.785044 2.197648 4.139699 2.725564 2.185868 2.964171 2.958457 3.455872 1.090998 3.877545 3.901243 2.164558 4.765758 3.434266 2.765126 5.034682 3.792598 2.329254 3.811286 2.374221 3.881633 3.473736 0.000000 6.468277 5.997832 7.823681 3.554718 4.124833 2.199126 4.751576 4.855477 4.559651 1.105477 5.807760 5.567191 5.158488 6.133980 6.603441 8.570648 3.786151 2.523276 2.526875 4.970383 4.875611 5.685266 4.486197 0.000000 5.155429 5.288510 6.831422 2.867103 2.807168 2.197476 4.326910 3.283813 3.311398 1.105211 4.082482 4.108675 3.787083 4.455874 5.608280 7.814780 3.141809 2.549170 3.107346 4.592549 4.817237 5.038906 3.615754 1.786935 0.000000 6.672137 6.641304 8.401986 2.864138 3.516748 2.199075 4.248667 3.879886 4.466208 1.107193 5.027686 5.486218 3.729964 5.738606 7.106280 9.349490 2.588339 3.108776 2.544225 4.835997 4.376927 4.962854 4.718702 1.786680 1.788388 0.000000 4.536012 6.386329 6.748719 4.764403 3.439812 5.745981 5.708926 2.175735 3.906836 5.591618 1.096486 3.415849 2.719999 2.162572 5.867722 8.184705 4.761810 6.056273 6.706597 6.084021 6.653280 5.443209 4.997686 6.564336 4.815856 5.628420 0.000000 6.202287 7.510834 8.444776 4.147215 3.487441 5.207027 5.173065 2.171760 4.634961 4.983048 2.610135 4.835000 1.103730 4.017384 7.336312 9.796106 3.609588 5.908323 5.915090 5.924620 5.836802 4.898101 5.614243 6.029309 4.564725 4.586887 2.323610 0.000000 6.304200 7.122643 8.442541 3.033401 2.922404 4.329143 3.756514 2.192091 4.259160 4.548147 3.286913 4.895003 1.106434 4.519593 7.205951 9.672986 2.322786 5.122832 4.821021 4.667749 4.279824 3.397199 5.036259 5.637791 4.482846 4.144503 3.501702 1.782144 0.000000 6.300721 7.112324 8.441763 3.060937 2.930236 3.799735 4.348208 2.189959 4.261988 3.415949 3.274436 4.890294 1.106425 4.508380 7.200787 9.671346 2.354890 4.666692 4.404798 5.171087 4.824897 4.419671 5.042418 4.438484 3.238405 2.859619 3.483740 1.782682 1.779120 0.000000 2.544923 4.846198 4.524708 5.474351 3.940456 6.215726 6.177643 3.469583 3.438112 6.265922 2.190312 2.170415 4.727218 1.093937 3.963846 5.988811 5.952948 6.066864 7.279663 6.097332 7.259255 6.036426 4.326743 7.059980 5.364174 6.722042 2.513253 4.701339 5.422270 5.408138 0.000000 2.304338 3.220407 1.020006 7.257711 6.084686 7.506774 7.465406 6.542030 4.748564 7.918394 5.804196 3.727695 8.052856 4.408464 2.054249 2.170150 8.185006 6.757606 8.441370 6.766879 8.465460 7.589285 4.722747 8.337983 7.184028 8.799857 6.501192 8.395695 8.577419 8.579920 4.103308 0.000000 4.271951 3.664420 2.130917 8.465006 7.610454 8.310656 8.562693 8.381533 6.202438 8.761722 7.905755 5.598968 9.891611 6.583245 3.216752 1.105677 9.507209 7.338999 9.089352 7.671649 9.392464 8.923870 5.761430 8.889911 8.180363 9.791696 8.723419 10.399934 10.396082 10.241433 6.466407 2.574527 0.000000 4.270747 3.653974 2.131574 8.427503 7.586446 8.537838 8.243452 8.367588 6.179550 9.240994 7.904090 5.591887 9.876390 6.587252 3.211495 1.105788 9.473179 7.608022 9.266660 7.304365 9.087343 8.430785 5.728485 9.524474 8.732032 10.220358 8.727815 10.388967 10.223344 10.379146 6.482500 2.581473 1.799680 0.000000 3.913211 2.435881 2.085743 7.327623 6.692050 7.190471 7.197870 7.674143 5.296141 7.897769 7.458319 5.036094 9.151897 6.258673 2.536205 1.101437 8.414928 6.179037 7.850372 6.218759 7.947771 7.590853 4.631625 8.059194 7.495945 8.932821 8.403855 9.800488 9.507767 9.500781 6.410651 3.017826 1.793122 1.792972 0.000000 C13H19NO2 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 0 0 202.1445999999999 AuxInfo=1/0/N:10,7,13,16,6,11,14,9,4,8,12,5,15,3,2,1/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCC3CCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8;s1s9;s8;s11s12;s1s2s3;s3;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s13;s13;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8071604 0.2860379 0.2390166 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= 9045 NPrTT= 45543 LenC2= 8195 LenP2D= 26662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.01D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.677004780398 -710.605383242510 0.071621537888 -710.909022921777 -0.303639679267 -710.785355990053 0.123666931725 -711.036622917919 -0.251266927866 -711.070806265083 -0.034183347165 -711.071530972098 -0.000724707015 -711.071884536745 -0.000353564647 -711.071898413307 -0.000013876562 -711.071899558040 -0.000001144733 -711.072025616749 -0.000126058709 -711.072025758657 -0.000000141908 -711.072025808243 -0.000000049587 -711.072025936296 -0.000000128052 -711.072025951640 -0.000000015344 -711.072025952262 -0.000000000623 -711.072025952376 -0.000000000114 -711.072025952375 0.000000000001 -711.072025952 18 7.074653575942e+02 -3.843062721647e+03 1.331367289562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025026. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.19D+02 1.12D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 9.76D+01 3.11D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.58D-01 4.99D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.03D-04 8.65D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.03D-08 1.00D-05. 6 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 6.57D-13 9.80D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.25D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.093 -2.760 161.171 4.114 6.978 102.897 340.398 5.215 306.633 12.830 21.944 154.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2171.500S 2017-04-20T16:41:40.000+02:00 -18.80776 -18.74752 -14.03493 -10.05049 -9.96216 -9.93462 -9.90567 -9.90399 -9.89890 -9.89857 -9.89742 -9.89061 -9.88753 -9.88377 -9.87547 -9.87261 -1.01006 -0.93585 -0.85588 -0.77703 -0.72443 -0.69849 -0.66540 -0.65951 -0.64096 -0.61276 -0.57128 -0.55601 -0.54532 -0.52867 -0.50239 -0.48494 -0.43680 -0.42415 -0.42049 -0.41044 -0.40043 -0.39020 -0.38425 -0.37868 -0.37267 -0.36065 -0.35987 -0.35661 -0.35476 -0.34308 -0.32852 -0.32237 -0.32092 -0.31391 -0.30601 -0.29349 -0.28479 -0.27102 -0.26929 -0.26642 -0.22752 -0.22577 -0.21186 -0.19211 -0.03167 -0.02896 0.00364 0.05138 0.07106 0.08593 0.09398 0.10138 0.10393 0.10891 0.11599 0.12426 0.13345 0.14131 0.14197 0.14390 0.15021 0.15980 0.16214 0.16739 0.17002 0.17530 0.17744 0.18196 0.19432 0.19841 0.20214 0.20683 0.21103 0.22165 0.22285 0.22547 0.23268 0.24193 0.24367 0.26467 0.27200 0.27622 0.28306 0.28760 0.29636 0.30734 0.31363 0.32637 0.32882 0.33148 0.33966 0.34368 0.35545 0.36670 0.37437 0.37737 0.39433 0.40409 0.40712 0.41613 0.41869 0.42221 0.42853 0.44411 0.45240 0.45471 0.46388 0.48165 0.49082 0.50098 0.50411 0.53446 0.53969 0.55115 0.56819 0.57104 0.58443 0.59863 0.61152 0.62346 0.64141 0.67510 0.70824 0.73750 0.74957 0.76093 0.77551 0.82095 0.82273 0.84369 0.86287 0.88369 0.90608 0.91846 0.92466 0.95003 0.96571 0.97350 0.99625 1.03012 1.04616 1.05164 1.05509 1.06958 1.08049 1.09267 1.10011 1.10881 1.11941 1.13318 1.14803 1.15490 1.17250 1.19008 1.21463 1.22464 1.25115 1.26586 1.29136 1.35028 1.37756 1.40930 1.42829 1.47786 1.70991 1.72851 22.31953 22.36789 22.53852 22.55210 22.56680 22.59585 22.62905 22.65021 22.66447 22.69839 22.71347 22.72824 22.81631 31.46714 41.52735 41.53492 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 34 35 O O N 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 H -0.336283 -0.280581 -0.376370 -0.221604 0.446718 -0.371328 -0.721295 0.263339 -0.511001 -0.699093 -0.390528 0.334473 -0.854909 -0.435598 0.295015 -0.607750 0.215814 0.212497 0.195389 0.224830 0.209481 0.221575 0.302425 0.214456 0.232935 0.198629 0.230325 0.228123 0.231817 0.236360 0.249833 0.330284 0.229774 0.230057 0.272192 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 N C C C C C C C C C C C C C -0.336283 -0.280581 -0.046086 -0.005790 0.446718 0.036557 -0.065409 0.263339 -0.208576 -0.053073 -0.160203 0.334473 -0.158609 -0.185764 0.295015 0.124272 0.00000 5.61556966e-01 5.59380855e-01 9.11689108e-02 2.10092681e+02 -2.75957526e+00 1.61170772e+02 4.11439996e+00 6.97778958e+00 1.02897350e+02 -17.6742 -4.0931 -0.0006 -0.0006 -0.0005 3.3521 18.9783 24.8899 42.3307 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 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|A|A|A|A|A|A|A|A|A 17.6965 24.7309 42.3166 73.2190 89.4413 101.7623 123.9120 132.2777 166.7876 172.1759 179.5191 200.7310 207.7211 229.8698 276.4174 278.3616 303.4820 338.1422 346.5391 369.3706 421.9397 473.8392 483.1897 523.9855 577.4829 580.5383 615.6690 661.8280 685.3051 718.6502 739.4505 747.7676 795.7896 819.6086 833.0938 874.6424 922.1449 926.3914 947.7237 962.9425 989.2245 1002.4210 1026.0997 1042.2316 1075.4420 1084.2664 1097.9017 1109.0564 1126.1971 1144.0731 1155.9932 1163.2738 1181.1404 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