Gaussian 09 GINC-KIMIK2021 CBGUSER 000076493 EM64L-G09RevD.01 10-Jun-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 222.52126099999987 0 1 AuxInfo=1/0/N:13,14,10,11,6,7,8,9,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:11.1,14.4/rA:34ClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s1s2;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5605.inp" -scrdir="/scratch/" chk=000076493.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 000076493 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 31 16 16 16 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 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 3 1 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 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 (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 2 2 2 2 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 3 4 5 12 8 9 8 10 15 16 9 11 17 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 1.7699 1.6198 1.6195 1.5026 1.7791 1.4165 1.4167 1.5221 1.5261 1.0973 1.0972 1.5221 1.526 1.0973 1.0972 1.0935 1.0949 1.0945 1.0934 1.5202 1.0963 1.0962 1.5202 1.0963 1.0962 1.0927 1.0921 1.0947 1.0946 1.0945 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 3 3 3 4 4 5 2 2 8 8 8 10 10 15 9 9 9 11 11 17 3 3 3 6 6 19 4 4 4 7 7 21 6 6 6 13 13 23 7 7 7 14 14 25 1 1 1 2 2 27 10 10 10 29 29 30 11 11 11 32 32 33 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 12 5 12 12 8 9 10 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 2 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 103.4581 114.0756 104.7589 113.4487 105.8992 114.1524 119.1081 120.9966 111.6687 109.2168 109.4232 110.2299 110.2973 105.8309 111.67 109.2235 109.4155 110.2348 110.2857 105.8375 108.8444 109.7189 108.9973 109.6611 110.7761 108.8286 108.8483 109.288 109.6884 110.3558 109.8485 108.7994 111.4991 109.8809 109.851 109.0532 109.2369 107.2171 111.5 109.8831 109.8528 109.047 109.2415 107.2137 108.89 106.8987 108.7178 110.9558 113.014 108.1621 111.0129 110.9935 110.2636 108.3122 108.0684 108.0837 111.0174 110.9899 110.2647 108.3131 108.0672 108.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 3 5 12 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 11 11 11 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 12 12 12 12 12 12 12 12 12 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 1 27 28 1 27 28 1 27 28 6 19 20 7 21 22 3 19 20 3 19 20 3 19 20 13 23 24 13 23 24 13 23 24 4 21 22 4 21 22 4 21 22 14 25 26 14 25 26 14 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 170.7506 -65.5336 59.9979 -49.9079 -174.034 60.0012 174.7373 -67.8733 53.8166 65.7542 -176.8563 -55.1664 -59.7794 57.6101 179.2999 -179.996 -59.997 59.0803 -179.9982 59.4124 -59.7864 -179.3453 60.6198 -59.5195 -57.169 -177.2038 62.6568 58.2503 -61.7846 178.0761 178.2338 57.2008 -60.5218 56.6413 -64.3917 177.8857 -59.864 179.103 61.3804 -179.3518 -59.4222 60.5354 -57.1637 62.7659 -177.2764 58.2629 178.1925 -61.8499 178.232 57.2048 -60.5159 56.6267 -64.4005 177.8787 -59.8828 179.09 61.3692 -60.3503 60.1743 179.9153 61.1644 -178.311 -58.57 178.0485 -61.4269 58.3141 -60.349 60.1773 179.9145 61.1648 -178.3089 -58.5717 178.0438 -61.4299 58.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 8778 NPrTT= 41968 LenC2= 7582 LenP2D= 23100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.88D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00160 0.00196 0.00378 0.00407 0.00473 0.00496 0.00506 0.00527 0.00703 0.02133 0.03638 0.03643 0.03693 0.03718 0.04887 0.04903 0.04907 0.04932 0.05156 0.05527 0.05569 0.05582 0.05587 0.05606 0.05615 0.05870 0.06218 0.06453 0.07076 0.08222 0.08274 0.08339 0.08376 0.09122 0.11332 0.11559 0.12110 0.12139 0.12187 0.12334 0.13209 0.13565 0.13877 0.14008 0.14813 0.15990 0.16000 0.16004 0.16031 0.16053 0.16086 0.16335 0.19028 0.20272 0.21404 0.21909 0.21951 0.22146 0.22447 0.22541 0.24259 0.27210 0.27944 0.28848 0.29846 0.30046 0.30313 0.30375 0.30881 0.32065 0.33942 0.33991 0.33999 0.34067 0.34102 0.34106 0.34121 0.34190 0.34273 0.34278 0.34284 0.34294 0.34306 0.34309 0.34384 0.34437 0.34519 0.34527 0.34584 0.35213 0.38221 0.43505 0.44414 0.45212 0.70807 RFO step: Lambda=-5.93998787D-09. 1 2 0.00093895 0.00000067 0.00000057 0.00000000 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 A59 A60 A61 A62 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 3.52019 3.29957 3.27678 2.99787 3.56300 2.82121 2.81995 2.88917 2.92576 2.09214 2.09194 2.89043 2.92405 2.09122 2.09052 2.09121 2.09340 2.09425 2.09597 2.91722 2.09567 2.09501 2.91779 2.09623 2.09573 2.07609 2.07485 2.09029 2.09020 2.08837 2.09010 2.08989 2.08855 1.84051 2.02777 1.65920 1.95334 1.88781 2.06414 2.06761 2.09100 1.95098 1.90545 1.90274 1.91709 1.91786 1.86776 1.95045 1.90225 1.89930 1.92195 1.92074 1.86707 1.86450 1.90180 1.90301 1.95268 1.94470 1.89612 1.85973 1.91096 1.90265 1.94531 1.93441 1.90977 1.96081 1.91120 1.91015 1.91025 1.91157 1.85697 1.95937 1.91263 1.91096 1.91034 1.90969 1.85809 1.95980 1.88141 1.88656 1.88685 1.90840 1.94136 1.93801 1.93849 1.94176 1.87965 1.88188 1.88143 1.93797 1.93719 1.94306 1.87882 1.88214 1.88203 -1.63286 0.54140 2.72282 -0.89828 -3.11846 0.86073 2.75658 -1.45334 0.66267 0.86995 2.94321 -1.22396 -1.37272 0.70054 2.81655 -3.04762 -0.93508 1.13189 2.99412 0.88810 -1.20058 3.13763 1.05777 -1.06875 -1.02093 -3.10079 1.05587 1.01389 -1.06597 3.09069 3.12947 1.00300 -1.02630 1.01157 -1.11490 3.13898 -1.03872 3.11800 1.08869 3.12187 -1.07748 1.05409 -1.03311 1.05072 -3.10089 0.99720 3.08103 -1.07058 3.13663 1.01001 -1.02192 1.01979 -1.10683 -3.13876 -1.03429 3.12228 1.09034 -1.04539 1.04576 -3.14153 1.08163 -3.11041 -1.01452 3.11120 -1.08084 1.01505 -1.04693 1.04228 3.13894 1.08100 -3.11297 -1.01632 3.11090 -1.08307 1.01359 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00010 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00026 0.00021 0.00017 0.00020 0.00019 -0.00001 -0.00002 -0.00006 -0.00006 -0.00006 -0.00010 -0.00008 -0.00008 -0.00012 0.00021 0.00020 0.00022 0.00001 0.00003 0.00003 0.00042 0.00041 0.00038 0.00037 0.00036 0.00034 0.00037 0.00036 0.00033 0.00038 0.00041 0.00040 0.00042 0.00045 0.00045 0.00041 0.00044 0.00044 -0.00003 -0.00005 -0.00006 -0.00002 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00023 0.00024 0.00024 0.00020 0.00021 0.00021 0.00019 0.00021 0.00021 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00006 0.00005 0.00001 0.00000 -0.00002 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00007 -0.00003 -0.00004 0.00007 0.00009 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00009 0.00014 0.00005 0.00001 -0.00003 -0.00023 -0.00018 -0.00016 -0.00022 -0.00017 -0.00015 -0.00020 -0.00015 -0.00013 0.00030 0.00032 0.00032 0.00016 0.00014 0.00016 -0.00005 -0.00002 -0.00007 -0.00003 0.00000 -0.00005 -0.00005 -0.00002 -0.00007 0.00012 0.00012 0.00011 0.00009 0.00010 0.00009 0.00011 0.00012 0.00011 -0.00020 -0.00018 -0.00020 -0.00018 -0.00017 -0.00018 -0.00020 -0.00019 -0.00020 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 0.00030 0.00029 0.00031 0.00029 0.00029 0.00031 0.00029 0.00028 0.00030 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00003 -0.00005 -0.00008 0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00006 -0.00001 -0.00006 -0.00002 -0.00001 0.00005 0.00011 0.00014 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00034 0.00034 0.00036 0.00022 0.00021 0.00017 -0.00024 -0.00020 -0.00022 -0.00028 -0.00023 -0.00025 -0.00028 -0.00024 -0.00026 0.00051 0.00053 0.00054 0.00018 0.00017 0.00019 0.00037 0.00040 0.00032 0.00034 0.00037 0.00029 0.00032 0.00034 0.00026 0.00049 0.00053 0.00051 0.00052 0.00056 0.00054 0.00053 0.00057 0.00055 -0.00023 -0.00024 -0.00026 -0.00021 -0.00021 -0.00023 -0.00025 -0.00025 -0.00027 -0.00013 -0.00013 -0.00013 -0.00014 -0.00015 -0.00015 -0.00014 -0.00015 -0.00015 0.00053 0.00053 0.00056 0.00049 0.00050 0.00052 0.00048 0.00049 0.00051 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 3.52022 3.29952 3.27670 2.99792 3.56299 2.82123 2.81992 2.88919 2.92575 2.09215 2.09194 2.89043 2.92404 2.09123 2.09052 2.09120 2.09339 2.09425 2.09597 2.91723 2.09568 2.09501 2.91779 2.09624 2.09573 2.07609 2.07485 2.09029 2.09019 2.08837 2.09010 2.08989 2.08855 1.84057 2.02776 1.65914 1.95331 1.88780 2.06419 2.06772 2.09114 1.95101 1.90543 1.90273 1.91706 1.91789 1.86775 1.95048 1.90224 1.89926 1.92196 1.92075 1.86706 1.86449 1.90177 1.90298 1.95272 1.94470 1.89616 1.85968 1.91096 1.90268 1.94533 1.93442 1.90973 1.96081 1.91118 1.91019 1.91023 1.91156 1.85698 1.95938 1.91265 1.91095 1.91032 1.90968 1.85809 1.95985 1.88141 1.88653 1.88688 1.90837 1.94134 1.93798 1.93851 1.94175 1.87967 1.88188 1.88144 1.93798 1.93719 1.94306 1.87882 1.88214 1.88203 -1.63252 0.54174 2.72317 -0.89807 -3.11825 0.86090 2.75634 -1.45354 0.66245 0.86967 2.94297 -1.22422 -1.37300 0.70030 2.81630 -3.04711 -0.93456 1.13243 2.99430 0.88827 -1.20039 3.13800 1.05817 -1.06844 -1.02059 -3.10042 1.05616 1.01421 -1.06562 3.09096 3.12996 1.00353 -1.02579 1.01208 -1.11435 3.13951 -1.03819 3.11856 1.08924 3.12163 -1.07772 1.05384 -1.03332 1.05051 -3.10112 0.99695 3.08078 -1.07084 3.13650 1.00988 -1.02206 1.01965 -1.10698 -3.13891 -1.03443 3.12213 1.09019 -1.04486 1.04630 -3.14097 1.08211 -3.10991 -1.01400 3.11168 -1.08035 1.01557 -1.04698 1.04224 3.13889 1.08097 -3.11300 -1.01635 3.11085 -1.08311 1.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004360 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571377e-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 1 2 2 2 2 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 3 4 5 12 8 9 8 10 15 16 9 11 17 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 1.8628 1.7461 1.734 1.5864 1.8855 1.4929 1.4923 1.5289 1.5482 1.1071 1.107 1.5295 1.5473 1.1066 1.1063 1.1066 1.1078 1.1082 1.1091 1.5437 1.109 1.1086 1.544 1.1093 1.109 1.0986 1.098 1.1061 1.1061 1.1051 1.106 1.1059 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 3 3 3 4 4 5 2 2 8 8 8 10 10 15 9 9 9 11 11 17 3 3 3 6 6 19 4 4 4 7 7 21 6 6 6 13 13 23 7 7 7 14 14 25 1 1 1 2 2 27 10 10 10 29 29 30 11 11 11 32 32 33 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 12 5 12 12 8 9 10 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 2 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 105.4537 116.1829 95.0654 111.9179 108.1637 118.2668 118.4653 119.8055 111.7832 109.1742 109.0187 109.8413 109.8853 107.0146 111.7524 108.991 108.822 110.1195 110.0502 106.9751 106.828 108.9651 109.0345 111.8806 111.4232 108.6397 106.5544 109.4897 109.0138 111.4581 110.8333 109.4216 112.3463 109.5037 109.4434 109.449 109.5246 106.3966 112.2637 109.5856 109.4898 109.4542 109.4173 106.4608 112.2883 107.7971 108.0918 108.1088 109.3434 111.2316 111.0398 111.0675 111.2544 107.6961 107.824 107.7977 111.0374 110.9927 111.3294 107.6487 107.8385 107.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 12 3 5 12 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 11 11 11 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 4 4 4 12 12 12 12 12 12 12 12 12 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 9 9 9 1 27 28 1 27 28 1 27 28 6 19 20 7 21 22 3 19 20 3 19 20 3 19 20 13 23 24 13 23 24 13 23 24 4 21 22 4 21 22 4 21 22 14 25 26 14 25 26 14 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -93.5558 31.0197 156.0059 -51.4679 -178.6744 49.3161 157.9406 -83.2705 37.9682 49.8444 168.6333 -70.128 -78.651 40.1379 161.3765 -174.6159 -53.5763 64.8526 171.5506 50.8843 -68.7882 179.7728 60.6059 -61.2351 -58.4951 -177.662 60.4969 58.0915 -61.0754 177.0836 179.3055 57.4677 -58.8029 57.9585 -63.8793 179.8501 -59.5141 178.6482 62.3775 178.8699 -61.7352 60.3951 -59.1929 60.202 -177.6677 57.1353 176.5302 -61.3394 179.7157 57.8692 -58.5519 58.4298 -63.4166 -179.8378 -59.2603 178.8932 62.472 -59.8962 59.9179 -179.9964 61.9727 -178.2132 -58.1276 178.2585 -61.9275 58.1582 -59.9847 59.7185 179.848 61.9366 -178.3602 -58.2307 178.2416 -62.0552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.52126099999987 AuxInfo=1/0/N:13,14,10,11,6,7,8,9,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:11.1,14.4/rA:34ClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s1s2;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887369 0.000000 4.257460 1.619818 0.000000 3.302222 1.619530 2.543182 0.000000 3.342987 1.502571 2.620553 2.610993 0.000000 6.250506 3.927366 2.390804 4.890926 4.609848 0.000000 4.889060 3.939947 4.384753 2.391079 4.982077 6.375325 0.000000 4.842776 2.619617 1.416450 3.882467 3.247201 1.522117 5.752863 0.000000 3.935219 2.644449 2.987301 1.416706 3.922995 5.020485 1.522132 4.303952 0.000000 7.184661 5.138193 3.752052 6.288173 5.630716 1.526067 7.861238 2.522121 6.465159 0.000000 5.943614 5.161094 5.326262 3.752328 6.357836 6.983735 1.526044 6.596018 2.522135 8.437182 0.000000 1.769939 1.779119 2.693954 2.714186 2.758729 4.514102 4.571530 3.160904 3.220308 5.468611 5.542463 0.000000 8.583073 6.423238 4.908499 7.395288 6.971263 2.518041 8.701892 3.872830 7.407507 1.520248 9.105999 6.835254 0.000000 7.091433 6.439021 6.698197 4.908725 7.491285 8.383878 2.517991 8.015785 3.872800 9.860842 1.520194 6.904653 10.474791 0.000000 6.786318 4.168862 2.616084 4.958911 4.695315 1.097322 6.360315 2.149526 5.149512 2.165894 7.010993 5.120544 2.742970 8.311949 0.000000 6.345248 4.178710 2.627674 4.882881 5.146804 1.097249 6.010188 2.152112 4.698204 2.166693 6.399485 4.589499 2.769242 7.817073 1.750711 0.000000 5.539592 4.172826 4.523605 2.616372 5.002735 6.471231 1.097309 5.930955 2.149615 7.990480 2.165928 5.164028 8.765565 2.742892 6.270490 6.198984 0.000000 4.546347 4.182761 4.973698 2.627879 5.066099 7.132958 1.097230 6.327844 2.152012 8.586377 2.166512 4.641179 9.536214 2.769170 7.172958 6.840444 1.750762 0.000000 4.440988 2.868443 2.060931 4.191047 3.626848 2.152385 6.017839 1.093550 4.503476 2.767423 6.778644 2.733129 4.182955 8.254541 3.055114 2.491660 6.377177 6.508692 0.000000 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1.548247 7.291527 2.547820 6.420274 0.000000 5.764737 5.328610 5.545142 3.822793 6.569360 6.977174 1.547341 6.341296 2.547152 8.075547 0.000000 1.862803 1.885456 2.680485 2.932583 2.984069 4.974643 4.808527 4.079137 3.353613 6.416613 5.746623 0.000000 9.294219 6.628591 4.994549 7.356366 7.070431 2.568574 8.376011 3.925775 7.507421 1.543724 8.958928 7.487011 0.000000 7.058571 6.620877 6.905452 4.988383 7.705369 8.202366 2.566834 7.546214 3.924978 9.153908 1.544029 7.183411 10.033366 0.000000 6.812382 4.339332 2.641592 4.848650 5.241509 1.107113 5.757929 2.162188 4.786761 2.187771 6.318559 5.110122 2.801830 7.533712 0.000000 6.651776 4.274547 2.635766 5.360877 4.891248 1.107009 6.832221 2.160102 5.616189 2.188260 7.570646 4.801131 2.814758 8.894635 1.780006 0.000000 5.662010 4.246975 4.570466 2.639390 5.148377 5.924284 1.106628 5.014208 2.160042 6.820194 2.190183 5.347011 7.939231 2.807478 5.506077 6.692995 0.000000 4.727802 4.322102 5.167166 2.619272 5.201231 7.020427 1.106253 5.963923 2.157576 8.104827 2.189014 5.008656 9.276473 2.812805 6.679701 7.610842 1.778554 0.000000 5.911365 2.958347 2.127735 4.109944 2.872653 2.196164 6.051643 1.106619 4.984625 2.828725 7.215625 4.280071 4.267411 8.398936 3.099434 2.531725 5.757108 6.574223 0.000000 6.089937 3.050166 2.129492 3.405625 3.442400 2.191321 4.789098 1.107777 4.012252 2.827336 5.869676 4.623120 4.256392 6.922450 2.524202 3.094855 4.302093 5.455527 1.798722 0.000000 4.365259 2.965055 2.752068 2.135068 4.409538 4.335321 2.192691 3.690009 1.108230 5.617627 2.831508 3.530424 6.583507 4.261506 3.822603 4.819565 2.520612 3.093367 4.588582 3.508879 0.000000 3.048749 3.097695 3.689843 2.129664 4.496876 5.776688 2.185500 4.937882 1.109138 7.157624 2.811640 3.005273 8.179924 4.247295 5.407948 6.061635 3.091021 2.516426 5.614357 4.888913 1.809918 0.000000 8.462698 5.491613 4.135683 5.954519 5.764344 2.184810 6.964325 2.773379 6.303598 1.108982 7.753979 6.805249 2.180134 8.688914 2.546050 3.101524 6.349025 7.777265 3.147199 2.596369 5.537923 7.165482 0.000000 8.341700 5.451846 4.138542 6.388778 5.464884 2.183769 7.881722 2.782869 6.959818 1.108630 8.806567 6.582988 2.180848 9.895168 3.100453 2.535553 7.409091 8.598314 2.608588 3.166686 6.270326 7.675120 1.775672 0.000000 6.186816 5.452337 5.312087 4.140337 6.789146 6.431924 2.185293 6.020861 2.776958 7.493852 1.109278 5.869743 8.235110 2.180688 5.650816 7.033452 2.547411 3.102712 6.993427 5.580225 2.605286 3.140204 7.187043 8.317910 0.000000 5.353320 5.515747 5.839661 4.129774 6.831615 7.459256 2.183857 6.836057 2.780768 8.683140 1.109012 5.572100 9.535775 2.180014 6.805652 7.918973 3.102618 2.538334 7.683550 6.512919 3.170148 2.586843 8.477297 9.396171 1.776959 0.000000 2.434753 2.459592 3.059297 3.851910 3.111530 5.100408 5.873131 4.291597 4.413609 6.479405 6.833754 1.098621 7.508893 8.273879 5.411534 4.729858 6.348124 6.060227 4.266906 5.015130 4.503480 4.101831 7.003922 6.498667 6.915093 6.660555 0.000000 2.438409 2.476258 2.652000 3.226410 3.843364 4.752310 4.674791 4.134893 3.169570 6.276152 5.361345 1.097961 7.184986 6.871660 4.682261 4.542170 5.275082 5.057532 4.566117 4.701001 3.101946 2.724687 6.696139 6.601721 5.330816 5.126759 1.812772 0.000000 9.383656 6.833778 5.144959 7.365198 7.482892 2.834030 8.084460 4.247918 7.300594 2.198341 8.490794 7.623951 1.106133 9.524688 2.614901 3.180659 7.663263 9.057376 4.826132 4.466126 6.298233 7.967102 2.545843 3.107482 7.673999 9.071648 7.769355 7.186445 0.000000 9.276001 6.803519 5.149049 7.724365 7.255096 2.834604 8.893160 4.255702 7.879193 2.198655 9.468789 7.426970 1.106086 10.644291 3.161451 2.629663 8.568708 9.777245 4.492910 4.823477 6.956346 8.432898 3.107284 2.546899 8.749493 9.942255 7.316272 7.099919 1.786269 0.000000 10.276554 7.507694 5.942324 8.204883 7.806970 3.532294 9.200741 4.741859 8.420023 2.200283 9.805554 8.477475 1.105117 10.794196 3.818812 3.828424 8.672771 10.087937 4.956197 4.947791 7.520996 9.151165 2.523808 2.524996 9.082851 10.446456 8.477856 8.230943 1.786940 1.786604 0.000000 7.649370 6.778367 6.959071 5.144169 7.753709 8.025711 2.832776 7.386281 4.249406 8.816830 2.198506 7.596706 9.699732 1.106036 7.372860 8.823591 2.621687 3.177745 8.234068 6.636351 4.472693 4.810924 8.236462 9.560591 2.546026 3.106940 8.660963 7.330532 9.192679 10.403784 10.375153 0.000000 6.987300 6.827638 7.369774 5.133532 7.788831 8.872641 2.829947 8.065920 4.250193 9.850777 2.197856 7.366170 10.829651 1.105924 8.294045 9.546204 3.164578 2.624558 8.828511 7.439602 4.823801 4.466179 9.387197 10.514815 3.107045 2.545384 8.456231 7.181165 10.392275 11.428465 11.591880 1.785518 0.000000 7.775358 7.507565 7.674829 5.937756 8.679078 8.864592 3.531479 8.345177 4.742340 9.821679 2.201571 7.918009 10.579490 1.105212 8.102372 9.524728 3.824968 3.827150 9.254264 7.762895 4.955731 4.936659 9.375737 10.630022 2.526151 2.524461 9.009293 7.493425 9.978834 11.173640 11.348012 1.787104 1.786944 0.000000 0.4471761 0.2536193 0.1798023 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= 185 185 185 185 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 41968 LenC2= 7528 LenP2D= 22770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.79D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1380.40336858508 -1380.22629848628 0.177070098804 -1380.69059468968 -0.464296203398 -1380.86783130345 -0.177236613774 -1380.94942517057 -0.081593867117 -1380.95542086497 -0.005995694400 -1380.95664005602 -0.001219191055 -1380.95674427557 -0.000104219544 -1380.95675258045 -0.000008304886 -1380.95694347228 -0.000190891828 -1380.95694280938 0.000000662898 -1380.95694377836 -0.000000968977 -1380.95694387602 -0.000000097655 -1380.95694389762 -0.000000021609 -1380.95694389861 -0.000000000989 -1380.95694389866 -0.000000000045 -1380.95694389862 0.000000000034 -1380.95694390 17 1.377361178716e+03 -5.676407471788e+03 1.708670639739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.54875007e-01 1.60334507e+00 1.86748469e+00 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 17 15 8 8 8 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 1 -0.029551448 -0.032730289 0.008177843 -0.007828286 -0.007974486 0.007622456 0.000281539 0.056270311 0.001403121 -0.032619721 0.000150461 -0.025133337 0.020382682 -0.058976460 -0.059636115 -0.003401877 -0.002652301 -0.001616098 0.003142072 -0.003619275 -0.000978373 0.029387507 0.007343428 0.001238307 -0.016778844 0.023508307 0.007991586 -0.001381173 0.000331416 -0.000745720 0.000704139 -0.001036701 -0.001163982 0.019008403 0.004438960 0.035602794 0.005202814 0.001834523 0.001314278 -0.004015206 0.003571291 0.001673910 -0.000322644 0.000739840 -0.006323150 -0.003226023 0.003319864 0.005166713 0.001857811 0.002239551 -0.005687647 -0.003246211 -0.005426612 0.001419346 0.003749710 -0.004422065 0.010924425 0.006079229 -0.005803432 -0.004523546 0.004955970 0.007842768 0.001125194 -0.001758794 -0.001164726 0.012675603 0.002927270 -0.006190949 -0.003948919 0.000783614 -0.004373359 0.006958704 0.005885856 0.005701733 0.000717728 0.000786457 -0.001728255 0.008089500 0.005604719 0.000315110 -0.000213751 -0.000698295 0.004948014 0.002926298 -0.000052204 0.003549947 -0.006124302 -0.002501121 0.005683054 0.003925891 0.007191160 0.001691035 0.001516624 -0.000729521 0.001943493 -0.006741680 -0.005262778 -0.004784609 -0.000371887 -0.004556804 0.005460412 0.002738188 0.059636115 0.013794344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1381.00335368906 -1381.00336868924 -0.000015000174 -1381.00336830344 0.000000385799 -1381.00336874732 -0.000000443886 -1381.00336874624 0.000000001084 -1381.00336875167 -0.000000005427 -1381.00336875173 -0.000000000062 -1381.00336875173 0.000000000000 -1381.00336875 8 1.375702838148e+03 -5.589329211465e+03 1.666536515924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22401 0.97427 1.01206 1.08818 0.92395 1.78589 1.79779 1.80320 0.22888 0.22806 0.22765 0.70637 0.85643 0.92474 0.62801 0.86577 0.98382 0.74229 1.22725 0.95491 1.02593 1.03776 0.28500 1.82810 1.82935 1.83169 0.16592 0.16540 0.16443 0.53591 0.55426 0.59147 0.28513 0.22220 0.22060 1.13245 0.85937 0.93518 0.96999 1.09540 1.15561 1.13957 0.37106 0.43870 0.45253 1.13248 0.85931 0.94056 0.97043 1.09752 1.13450 1.15449 0.36982 0.38638 0.44437 1.13274 0.85902 0.96852 1.01421 1.14106 1.07608 1.08949 0.46772 0.43285 0.42224 1.17429 0.81424 0.72710 0.60446 0.88090 0.89556 0.88681 0.10244 0.13178 0.13526 1.17429 0.81423 0.72691 0.61061 0.88563 0.89438 0.88472 0.11421 0.12586 0.12588 1.17446 0.81417 0.74768 0.61984 0.80274 0.92172 0.84127 0.08237 0.14505 0.10219 1.17445 0.81414 0.74706 0.62834 0.88861 0.81677 0.86404 0.11761 0.09124 0.12330 1.17430 0.81433 0.72431 0.60846 0.87359 0.89354 0.88417 0.10362 0.13003 0.14161 1.17430 0.81433 0.72426 0.60778 0.88376 0.88220 0.88488 0.11204 0.11937 0.14482 1.17435 0.81415 0.71522 0.89760 0.79278 0.92523 0.91819 0.14817 0.23772 0.20299 1.17426 0.81438 0.72543 0.68403 0.90173 0.89525 0.90359 0.19575 0.18598 0.20131 1.17426 0.81438 0.72543 0.68434 0.89339 0.90867 0.89859 0.18293 0.20926 0.19100 0.51205 0.28345 0.51156 0.27974 0.51138 0.27844 0.51069 0.27159 0.51227 0.25246 0.51463 0.27376 0.51344 0.26670 0.51431 0.27367 0.51347 0.29065 0.51338 0.28635 0.51373 0.29408 0.51357 0.28992 0.50163 0.17341 0.50197 0.18927 0.51068 0.27872 0.51059 0.27709 0.51087 0.26911 0.51057 0.27690 0.51041 0.27448 0.51097 0.27118 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 Cl P O O O 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 H -0.002919 1.332405 -0.549871 -0.489850 -0.603947 -0.352844 -0.356725 -0.251490 -0.265567 -0.347971 -0.347738 -0.826410 -0.681704 -0.682235 0.204503 0.208697 0.210179 0.217721 0.235278 0.211606 0.219857 0.212017 0.195881 0.200275 0.192188 0.196514 0.324960 0.308758 0.210604 0.212316 0.220025 0.212529 0.215110 0.217848 0.00000 3.02444100e-01 1.75616744e+00 1.09818629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7687 4.4637 2.7913 5.3205 -92.7870 -112.5029 -102.9159 -2.3056 0.0361 -8.3288 9.9483 -9.7677 -0.1806 -2.3056 0.0361 -8.3288 39.5361 138.0681 -84.3683 14.9616 45.3289 -33.9680 14.0012 37.3699 -12.2153 -12.7427 -4927.9022 -2773.1006 -705.8722 -219.7123 21.3450 -240.1863 259.2685 48.2678 290.1106 -1296.9622 -973.6142 -577.9595 101.3160 44.7581 -90.7515 0 -1381.0033688 4.23E-9 7.932E-6 7.3963009,-7.2620352,-0.1342657,-1.7141496,0.0268368,-6.1922736 C01 [X(C9H20Cl1O3P1)] 0.3024441 1.7561674 1.0981863 @ -0.000005105 -0.000009527 -0.000011672 -0.000021901 0.000021335 0.000003421 -0.000007466 -0.000022630 -0.000003294 0.000015025 -0.000011544 0.000000179 0.000010715 -0.000002561 -0.000031281 0.000003697 0.000001504 -0.000000425 -0.000001249 0.000004144 0.000007176 0.000012109 0.000011674 -0.000018909 -0.000005730 0.000003734 -0.000000898 -0.000005050 0.000000196 0.000001666 0.000000729 -0.000004249 0.000002175 0.000003907 0.000000706 -0.000022283 0.000006769 -0.000001896 0.000012716 0.000000926 0.000003605 0.000010565 -0.000000698 -0.000001065 0.000002382 -0.000002080 -0.000003953 -0.000001236 -0.000000878 0.000006590 0.000003416 0.000002026 0.000001409 -0.000001077 -0.000003793 0.000001781 -0.000004539 -0.000000712 0.000005359 0.000002617 0.000000995 -0.000002462 0.000001039 0.000001355 -0.000003345 0.000000891 0.000000206 0.000008444 0.000003583 -0.000000436 0.000004561 -0.000001703 -0.000000186 -0.000000574 0.000011570 -0.000000735 -0.000004188 0.000005645 0.000001035 -0.000006945 -0.000012453 0.000002117 -0.000009608 -0.000007658 -0.000001732 -0.000004056 0.000009031 0.000000920 -0.000003361 0.000000040 -0.000001898 0.000005038 0.000004432 -0.000001587 0.000007087 0.000012338 -0.000000872 0.000004127 0.000007625 -0.000000422 0.000000672 0.000014919 222.52126099999987 AuxInfo=1/0/N:13,14,10,11,6,7,8,9,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:11.1,14.4/rA:34ClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s1s2;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000076493 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H20ClO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.52126099999987 0 1 AuxInfo=1/0/N:13,14,10,11,6,7,8,9,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:11.1,14.4/rA:34ClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s1s2;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2567.inp" -scrdir="/scratch/" chk=000076493-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 000076493 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 31 16 16 16 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 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 3 1 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 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 (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| 0.000268 0.000083 0.081085 0.029615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.0864889420 196 440 196 65 65 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 34 34 34 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 0 222.52126099999987 AuxInfo=1/0/N:13,14,10,11,6,7,8,9,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:11.1,14.4/rA:34ClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s1s2;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112737 0.000000 4.369635 1.746058 0.000000 3.440261 1.733999 2.769290 0.000000 3.892632 1.586405 2.830162 2.752650 0.000000 6.753362 4.078103 2.426493 4.894296 4.692304 0.000000 4.898249 4.069576 4.552215 2.422192 5.152129 6.206961 0.000000 5.739484 2.786108 1.492921 3.648599 3.243029 1.528884 5.304944 0.000000 3.756449 2.793906 3.231608 1.492255 4.130989 5.153971 1.529548 4.250464 0.000000 8.177629 5.325856 3.827176 6.066617 5.635847 1.548247 7.291526 2.547820 6.420273 0.000000 5.764737 5.328610 5.545142 3.822793 6.569360 6.977175 1.547341 6.341296 2.547153 8.075547 0.000000 1.862803 1.885457 2.680485 2.932583 2.984069 4.974643 4.808526 4.079137 3.353613 6.416613 5.746623 0.000000 9.294219 6.628591 4.994549 7.356366 7.070431 2.568574 8.376010 3.925776 7.507420 1.543724 8.958927 7.487011 0.000000 7.058571 6.620877 6.905452 4.988383 7.705369 8.202366 2.566834 7.546214 3.924978 9.153907 1.544029 7.183410 10.033365 0.000000 6.812382 4.339332 2.641591 4.848650 5.241509 1.107113 5.757929 2.162187 4.786760 2.187771 6.318559 5.110122 2.801830 7.533712 0.000000 6.651776 4.274547 2.635766 5.360877 4.891247 1.107008 6.832220 2.160101 5.616189 2.188260 7.570646 4.801131 2.814758 8.894634 1.780005 0.000000 5.662010 4.246975 4.570466 2.639390 5.148377 5.924285 1.106628 5.014208 2.160042 6.820194 2.190184 5.347011 7.939231 2.807478 5.506076 6.692995 0.000000 4.727802 4.322102 5.167167 2.619272 5.201231 7.020427 1.106254 5.963923 2.157576 8.104827 2.189014 5.008656 9.276473 2.812805 6.679701 7.610842 1.778554 0.000000 5.911366 2.958347 2.127735 4.109945 2.872652 2.196165 6.051643 1.106619 4.984625 2.828726 7.215626 4.280072 4.267411 8.398936 3.099434 2.531725 5.757108 6.574223 0.000000 6.089938 3.050166 2.129492 3.405626 3.442400 2.191322 4.789097 1.107778 4.012251 2.827336 5.869676 4.623121 4.256392 6.922449 2.524201 3.094855 4.302093 5.455527 1.798722 0.000000 4.365259 2.965055 2.752068 2.135068 4.409537 4.335321 2.192691 3.690008 1.108230 5.617626 2.831508 3.530424 6.583506 4.261506 3.822602 4.819565 2.520612 3.093368 4.588582 3.508879 0.000000 3.048748 3.097695 3.689843 2.129664 4.496876 5.776688 2.185500 4.937881 1.109138 7.157623 2.811640 3.005272 8.179924 4.247295 5.407947 6.061635 3.091022 2.516427 5.614357 4.888913 1.809919 0.000000 8.462698 5.491613 4.135683 5.954520 5.764344 2.184811 6.964325 2.773379 6.303598 1.108982 7.753979 6.805249 2.180134 8.688914 2.546051 3.101525 6.349025 7.777265 3.147200 2.596369 5.537923 7.165482 0.000000 8.341699 5.451846 4.138542 6.388778 5.464883 2.183768 7.881722 2.782869 6.959817 1.108630 8.806567 6.582988 2.180848 9.895167 3.100453 2.535552 7.409091 8.598314 2.608587 3.166685 6.270325 7.675120 1.775673 0.000000 6.186816 5.452337 5.312088 4.140337 6.789146 6.431925 2.185293 6.020862 2.776958 7.493852 1.109278 5.869743 8.235109 2.180688 5.650816 7.033452 2.547412 3.102712 6.993427 5.580225 2.605286 3.140205 7.187043 8.317910 0.000000 5.353320 5.515747 5.839661 4.129774 6.831614 7.459256 2.183857 6.836057 2.780768 8.683139 1.109012 5.572099 9.535774 2.180014 6.805652 7.918972 3.102619 2.538334 7.683550 6.512919 3.170148 2.586843 8.477297 9.396171 1.776959 0.000000 2.434753 2.459592 3.059297 3.851911 3.111529 5.100408 5.873131 4.291597 4.413609 6.479405 6.833755 1.098622 7.508893 8.273878 5.411534 4.729859 6.348124 6.060228 4.266906 5.015130 4.503480 4.101831 7.003923 6.498667 6.915093 6.660555 0.000000 2.438409 2.476259 2.651999 3.226410 3.843364 4.752310 4.674790 4.134892 3.169570 6.276151 5.361345 1.097961 7.184985 6.871659 4.682260 4.542169 5.275082 5.057532 4.566117 4.701001 3.101946 2.724686 6.696139 6.601720 5.330816 5.126759 1.812772 0.000000 9.383656 6.833778 5.144959 7.365198 7.482892 2.834030 8.084459 4.247919 7.300593 2.198341 8.490794 7.623951 1.106133 9.524687 2.614901 3.180659 7.663263 9.057376 4.826133 4.466127 6.298232 7.967102 2.545843 3.107483 7.673999 9.071648 7.769356 7.186445 0.000000 9.276001 6.803519 5.149048 7.724365 7.255095 2.834604 8.893160 4.255703 7.879192 2.198656 9.468789 7.426970 1.106087 10.644291 3.161451 2.629663 8.568708 9.777245 4.492911 4.823477 6.956345 8.432898 3.107284 2.546900 8.749493 9.942254 7.316272 7.099918 1.786269 0.000000 10.276553 7.507693 5.942323 8.204883 7.806969 3.532293 9.200740 4.741858 8.420022 2.200283 9.805553 8.477474 1.105116 10.794195 3.818812 3.828423 8.672771 10.087937 4.956197 4.947791 7.520995 9.151165 2.523808 2.524996 9.082850 10.446455 8.477855 8.230942 1.786940 1.786604 0.000000 7.649370 6.778368 6.959071 5.144169 7.753709 8.025712 2.832776 7.386282 4.249406 8.816829 2.198506 7.596706 9.699732 1.106035 7.372860 8.823591 2.621687 3.177745 8.234068 6.636351 4.472694 4.810924 8.236462 9.560592 2.546026 3.106941 8.660963 7.330531 9.192680 10.403784 10.375153 0.000000 6.987299 6.827638 7.369774 5.133532 7.788831 8.872641 2.829947 8.065919 4.250193 9.850777 2.197856 7.366169 10.829650 1.105924 8.294045 9.546203 3.164578 2.624558 8.828511 7.439602 4.823802 4.466179 9.387197 10.514815 3.107045 2.545384 8.456231 7.181165 10.392274 11.428465 11.591879 1.785518 0.000000 7.775358 7.507565 7.674830 5.937756 8.679078 8.864592 3.531479 8.345177 4.742340 9.821678 2.201571 7.918009 10.579490 1.105213 8.102372 9.524727 3.824968 3.827150 9.254264 7.762895 4.955731 4.936659 9.375737 10.630021 2.526151 2.524462 9.009293 7.493425 9.978834 11.173639 11.348012 1.787103 1.786944 0.000000 C9H20ClO3P 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 0 222.52126099999987 AuxInfo=1/0/N:13,14,10,11,6,7,8,9,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:11.1,14.4/rA:34ClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s1s2;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4471761 0.2536193 0.1798023 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= 8778 NPrTT= 41968 LenC2= 7528 LenP2D= 22770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.79D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1380.46136462246 -1380.03363252098 0.427732101486 -1380.56591892364 -0.532286402662 -1379.59234106055 0.973577863089 -1380.97428980686 -1.381948746313 -1380.98831454057 -0.014024733712 -1381.00230889587 -0.013994355295 -1381.00310269210 -0.000793796233 -1381.00321807505 -0.000115382944 -1381.00323649527 -0.000018420228 -1381.00337259565 -0.000136100375 -1381.00336695956 0.000005636088 -1381.00337338274 -0.000006423184 -1381.00337345929 -0.000000076542 -1381.00337350526 -0.000000045977 -1381.00337351146 -0.000000006194 -1381.00337351161 -0.000000000151 -1381.00337351160 0.000000000005 -1381.00337351162 -0.000000000014 -1381.00337351 19 1.375702644151e+03 -5.589328796761e+03 1.666536290156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.64D+02 3.61D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 3.40D+01 1.23D+00. 102 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 2.34D-01 6.03D-02. 102 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 8.67D-05 1.21D-03. 51 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 8.31D-09 7.45D-06. 6 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 5.53D-13 9.26D-08. 1 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 1.68D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.664 -3.812 145.232 -3.309 -2.480 117.530 245.387 -5.111 219.543 -6.034 -16.941 217.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.400S 2017-06-10T06:03:10.000+02:00 -100.71484 -76.49584 -18.79505 -18.79131 -18.74550 -9.98207 -9.95920 -9.95793 -9.90314 -9.90278 -9.90268 -9.90006 -9.88927 -9.88777 -9.19320 -7.01982 -7.00489 -7.00464 -6.46711 -4.68405 -4.68343 -4.68177 -0.96461 -0.92834 -0.87937 -0.79581 -0.73041 -0.72663 -0.67720 -0.65929 -0.64711 -0.58288 -0.57392 -0.52977 -0.52970 -0.52452 -0.46379 -0.44957 -0.44335 -0.43806 -0.42707 -0.40090 -0.39662 -0.39286 -0.38923 -0.38547 -0.36956 -0.35735 -0.35116 -0.33106 -0.32634 -0.32171 -0.31494 -0.30219 -0.30093 -0.30038 -0.29275 -0.28960 -0.28901 -0.27891 -0.27359 -0.25437 -0.25221 -0.23956 -0.23618 -0.06354 -0.04104 0.01636 0.03514 0.04522 0.06621 0.07318 0.07763 0.08696 0.09433 0.10072 0.10807 0.12182 0.12979 0.13644 0.14379 0.14830 0.14950 0.15544 0.15746 0.16794 0.17123 0.17256 0.17866 0.17966 0.18184 0.18635 0.19490 0.19998 0.23047 0.23147 0.23216 0.23274 0.24713 0.25077 0.25718 0.26157 0.26942 0.27722 0.27974 0.28536 0.29771 0.30211 0.30458 0.31177 0.32351 0.33685 0.34509 0.35598 0.36390 0.37932 0.39422 0.40167 0.41810 0.42364 0.46012 0.46760 0.47055 0.48631 0.49247 0.50754 0.52050 0.55678 0.58042 0.64275 0.66581 0.68791 0.69662 0.72458 0.74931 0.77033 0.79688 0.80490 0.81891 0.84072 0.85347 0.85891 0.88775 0.92572 0.93584 0.95034 0.96199 0.96696 0.98536 0.98618 0.99949 1.01574 1.02812 1.03115 1.07280 1.07500 1.07918 1.08999 1.09656 1.09965 1.12036 1.12524 1.13191 1.14775 1.16707 1.17371 1.17569 1.22402 1.23272 1.37447 1.39462 1.50010 1.58204 1.71221 4.66287 4.70804 4.74734 5.87907 5.88825 5.89907 6.27338 8.63728 22.46618 22.47627 22.50247 22.56642 22.57103 22.62619 22.63167 22.65112 22.65575 41.45820 41.47455 41.53170 166.64179 217.50503 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 Cl P O O O 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 H -0.002925 1.332445 -0.549922 -0.489868 -0.603939 -0.352924 -0.356766 -0.251418 -0.265625 -0.347874 -0.347770 -0.826360 -0.681806 -0.682163 0.204529 0.208708 0.210182 0.217732 0.235276 0.211633 0.219913 0.212009 0.195871 0.200248 0.192197 0.196525 0.324918 0.308727 0.210628 0.212339 0.220038 0.212517 0.215103 0.217822 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 Cl P O O O C C C C C C C C C -0.002925 1.332445 -0.549922 -0.489868 -0.603939 0.060312 0.071148 0.195491 0.166297 0.048245 0.040953 -0.192715 -0.038801 -0.036721 0.00000 -5.77001525e-01 1.32715849e+00 -1.51223926e+00 1.71663615e+02 -3.81181068e+00 1.45232075e+02 -3.30895318e+00 -2.48003800e+00 1.17529520e+02 -9.6775 -5.8049 0.0021 0.0022 0.0022 3.9333 11.6729 20.3266 39.3777 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 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 -3.3423 19.6228 39.2858 46.6814 56.3782 71.5217 76.5765 92.6016 101.9241 115.4402 124.8761 138.5338 176.0580 180.4338 205.0451 221.0032 226.3855 237.7854 256.4763 312.6312 354.3882 375.1224 391.0236 435.9146 464.7877 608.5113 660.6400 705.9284 741.9539 744.5926 744.9046 798.2372 810.8755 830.2117 898.2386 900.1727 932.3943 933.7415 937.3720 942.3426 1036.6071 1039.3230 1049.8226 1081.7941 1083.4156 1116.9867 1118.1035 1134.1802 1142.8463 1146.4847 1210.3270 1213.2656 1231.4591 1270.3575 1271.8704 1273.2631 1282.5737 1283.7700 1287.0265 1343.8624 1345.1949 1366.9248 1372.7001 1387.7658 1393.3357 1399.0396 1469.1131 1470.5986 1474.4097 1475.0074 1475.4917 1478.9427 1482.3053 1483.5279 1491.2234 1491.5967 2964.8250 2968.7229 2970.5895 2975.4436 2977.8509 2981.0212 2993.0665 3000.6526 3012.0910 3014.4594 3027.2968 3037.2322 3064.0402 3066.8263 3075.6071 3075.9264 3076.5813 3076.9728 3077.9416 3169.5730 3.2936 4.0037 2.1846 3.8683 1.9961 4.1768 3.6366 2.6237 2.3532 2.6578 2.4316 3.5767 4.1107 4.1433 7.2561 2.8711 1.3068 1.1499 5.9183 4.5604 4.2447 5.1225 4.7705 3.5118 5.1988 7.5883 9.3028 10.0235 1.0950 1.0795 6.0123 1.1282 1.1359 1.5662 1.8153 1.8221 4.5102 1.1767 1.4726 4.6925 3.8295 3.5445 4.2305 2.2532 2.2482 2.3158 2.4490 1.3181 1.4251 1.4455 1.3754 1.3676 1.1490 1.2669 1.1740 1.2863 1.1570 1.0767 1.0819 1.3943 1.4685 1.4493 1.3328 1.2135 1.2051 1.0835 1.0782 1.0753 1.0645 1.0618 1.0441 1.0417 1.0689 1.0699 1.0913 1.0902 1.0560 1.0583 1.0584 1.0370 1.0361 1.0577 1.0586 1.0594 1.1000 1.1004 1.1062 1.1045 1.1059 1.1041 1.0608 1.0962 1.0994 1.1006 1.1012 1.1111 0.0000 0.0009 0.0020 0.0050 0.0037 0.0126 0.0126 0.0133 0.0144 0.0209 0.0223 0.0404 0.0751 0.0795 0.1797 0.0826 0.0395 0.0383 0.2294 0.2626 0.3141 0.4247 0.4298 0.3932 0.6617 1.6555 2.3922 2.9430 0.3552 0.3526 1.9656 0.4236 0.4400 0.6360 0.8630 0.8699 2.3102 0.6045 0.7624 2.4551 2.4245 2.2558 2.7471 1.5536 1.5548 1.7023 1.8038 0.9990 1.0966 1.1194 1.1871 1.1861 1.0266 1.2046 1.1190 1.2287 1.1213 1.0454 1.0558 1.4836 1.5657 1.5955 1.4797 1.3770 1.3784 1.2495 1.3710 1.3701 1.3635 1.3611 1.3393 1.3424 1.3837 1.3873 1.4298 1.4290 5.4692 5.4952 5.5028 5.4092 5.4133 5.5378 5.5873 5.6202 5.8802 5.8912 5.9730 6.0029 6.1170 6.1183 5.9120 6.1105 6.1310 6.1394 6.1469 6.5765 0.0924 0.3000 0.0882 1.5165 0.2807 0.6293 4.9704 0.0980 0.1653 1.8635 0.6136 2.5803 10.0967 4.3215 0.7841 0.7082 0.2080 0.2356 10.3797 7.9279 8.3790 29.9773 18.9049 4.1246 23.0465 10.9239 89.6528 115.4186 3.8543 9.3970 59.0960 0.2233 1.4200 19.1058 26.5751 25.2669 225.8869 7.1579 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