Gaussian 09 GINC-KIMIK2032 CBGUSER 000240275 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.06766099999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25879.inp" -scrdir="/scratch/" chk=000240275.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240275 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 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 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 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 1 1 1 1 2 3 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 2 3 4 14 8 9 14 35 8 10 11 15 9 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.6366 1.6661 1.4771 1.8895 1.4616 1.4508 1.4218 0.9829 1.5413 1.5295 1.531 1.1226 1.542 1.53 1.5339 1.12 1.1088 1.1041 1.1083 1.1077 1.0943 1.094 1.1062 1.0966 1.0956 1.0953 1.0947 1.0974 1.1065 1.0963 1.0951 1.0961 1.1015 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 2 2 2 3 3 4 1 1 14 8 8 8 10 10 11 9 9 9 12 12 13 2 2 2 6 6 17 3 3 3 7 7 19 6 6 6 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 1 5 5 33 1 1 1 1 1 1 2 3 5 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 3 4 14 4 14 14 8 9 35 10 11 15 11 15 15 12 13 16 13 16 16 6 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 33 34 33 34 34 104.0174 112.7263 110.0087 115.5492 96.2984 116.5232 117.1336 116.0397 110.5226 110.7744 109.7142 107.0892 111.5427 108.3836 109.2125 111.904 108.7049 107.7237 110.9352 108.671 108.8048 102.7921 108.3611 110.0729 111.6446 112.6311 110.9645 109.8453 101.4394 111.633 111.7129 112.6295 109.0515 111.5109 112.3369 109.9644 107.6726 107.5928 107.5624 110.7871 111.7205 111.989 107.1688 107.0709 107.8578 111.7862 112.5161 111.4642 107.0001 106.761 106.9734 110.9688 111.9168 111.6572 107.124 107.0344 107.8913 97.1986 111.4828 113.5856 112.9807 110.9861 110.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 3 4 14 2 4 14 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 35 10 10 10 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 10 10 10 15 15 15 12 12 12 13 13 13 16 16 16 9 9 9 13 13 13 16 16 16 9 9 9 12 12 12 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 9 9 9 5 33 34 5 33 34 5 33 34 6 17 18 7 19 20 1 33 34 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 53.929 179.8385 -48.2664 101.2789 -22.8242 -146.2411 -26.6431 -144.8471 90.0387 -134.0726 107.7234 -17.3908 103.2417 -14.9622 -140.0765 -172.575 69.1384 -52.3713 -95.3494 146.3357 30.3262 -158.5462 -41.5124 82.7423 77.1564 -166.8911 -41.266 -159.2626 -43.3101 82.315 -40.8465 75.106 -159.2688 -171.6355 67.386 -52.3722 65.8414 -55.1371 -174.8953 -54.4243 -175.4028 64.839 -179.3937 61.1938 -59.9273 -56.2645 -175.6769 63.202 63.513 -55.8995 -177.0206 84.5775 -163.6652 -40.5277 -152.5533 -40.796 82.3415 -34.8116 76.9457 -159.9168 158.2354 37.8022 -82.3675 36.6413 -83.7919 156.0384 -82.9347 156.632 36.4624 177.9016 58.2925 -62.7757 -58.6476 -178.2567 60.6751 60.8482 -58.7608 -179.829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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= 8515 NPrTT= 41397 LenC2= 7922 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00188 0.00267 0.00286 0.00339 0.00351 0.00382 0.00402 0.00547 0.00620 0.01243 0.02562 0.03608 0.03775 0.04509 0.04558 0.04676 0.04960 0.04976 0.05377 0.05415 0.05423 0.05512 0.05555 0.05565 0.05584 0.05590 0.05594 0.05639 0.05731 0.06180 0.06351 0.06573 0.08310 0.11126 0.11602 0.11857 0.13436 0.13697 0.14055 0.14283 0.15129 0.15759 0.15977 0.15992 0.16002 0.16008 0.16014 0.16034 0.16050 0.16081 0.16107 0.16201 0.16302 0.16737 0.17054 0.17420 0.18312 0.18745 0.20029 0.21543 0.22037 0.22994 0.24222 0.25599 0.27635 0.28903 0.29140 0.29264 0.29552 0.29693 0.30291 0.31392 0.31726 0.32813 0.32872 0.33009 0.33073 0.33255 0.33380 0.33642 0.33691 0.34010 0.34078 0.34134 0.34191 0.34213 0.34253 0.34265 0.34318 0.34373 0.35030 0.37921 0.38288 0.40986 0.43371 0.47261 0.51434 0.63874 RFO step: Lambda=-3.39525036D-08. 1 2 3 0.00245347 0.00000259 0.00000000 0.00000180 0.00000004 0.00000004 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 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 A63 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 D78 3.28391 3.29326 3.01046 3.59698 2.81833 2.81921 2.73534 1.87254 2.90418 2.91802 2.92561 2.09414 2.90864 2.91885 2.92788 2.09582 2.09388 2.09614 2.08744 2.09569 2.08916 2.09339 2.08463 2.08763 2.09027 2.09250 2.08946 2.09137 2.08682 2.08773 2.09077 2.09207 2.09273 2.07645 1.86237 1.94029 1.86537 2.02013 1.72969 2.02673 2.08826 2.09381 1.92636 1.95023 1.90181 1.86780 1.94885 1.89460 1.89813 1.95396 1.89563 1.87407 1.94302 1.90118 1.89385 1.87404 1.90166 1.90722 1.92631 1.93568 1.91806 1.95792 1.81493 1.90675 1.93366 1.93527 1.91144 1.93094 1.93416 1.93356 1.88204 1.89161 1.88994 1.92524 1.95098 1.93793 1.88252 1.87733 1.88728 1.93113 1.93187 1.94938 1.88542 1.88468 1.87907 1.92700 1.95116 1.93631 1.88369 1.87726 1.88587 1.96496 1.84510 1.89016 1.98623 1.86495 1.91072 1.07052 -2.99516 -0.76713 1.89819 -0.27104 -2.45119 -0.83991 -3.01858 1.21822 -2.77132 1.33319 -0.71319 1.33634 -0.84234 -2.88872 3.11425 1.02780 -1.06814 -1.80166 2.39107 0.35163 -1.11765 0.98151 3.09261 1.06783 3.13844 -1.01482 -3.05352 -0.98291 1.14701 -1.00392 1.06670 -3.08657 -3.11079 1.08574 -1.01254 1.03727 -1.04938 3.13552 -1.05505 3.14148 1.04320 3.10261 1.00814 -1.10107 -1.01793 -3.11239 1.06158 1.07232 -1.02215 -3.13136 1.19740 -3.06606 -0.93979 -2.93322 -0.91350 1.21277 -0.88850 1.13122 -3.02569 -3.11799 1.07568 -1.01785 1.03961 -1.04991 3.13975 -1.04808 -3.13760 1.05206 3.12238 1.02512 -1.08129 -1.00169 -3.09895 1.07782 1.09034 -1.00692 -3.11333 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00001 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 0.00000 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 -0.00003 0.00001 0.00003 0.00003 0.00001 -0.00005 0.00000 0.00003 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 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00017 -0.00006 0.00000 0.00004 -0.00008 0.00019 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00012 0.00024 0.00009 -0.00039 0.00019 0.00016 -0.00009 0.00006 0.00003 -0.00006 -0.00005 0.00002 0.00000 0.00007 0.00001 -0.00014 0.00000 0.00005 0.00001 0.00013 0.00001 0.00006 -0.00010 0.00002 -0.00011 0.00014 -0.00015 -0.00013 0.00001 0.00012 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00004 0.00006 -0.00007 -0.00003 -0.00027 0.00001 0.00024 -0.00003 0.00000 0.00006 0.00153 0.00181 0.00137 -0.00111 -0.00122 -0.00094 -0.00199 -0.00180 -0.00199 -0.00207 -0.00188 -0.00207 -0.00223 -0.00204 -0.00224 -0.00018 -0.00014 -0.00004 0.00132 0.00133 0.00148 0.00045 0.00025 0.00031 0.00030 0.00033 0.00013 0.00029 0.00032 0.00012 0.00027 0.00031 0.00010 -0.00022 -0.00022 -0.00024 -0.00026 -0.00026 -0.00029 -0.00025 -0.00024 -0.00027 0.00024 0.00024 0.00026 0.00031 0.00030 0.00033 0.00030 0.00030 0.00032 0.00049 0.00040 0.00047 0.00053 0.00044 0.00051 0.00047 0.00038 0.00045 0.00033 0.00034 0.00027 0.00027 0.00028 0.00021 0.00023 0.00024 0.00017 0.00075 0.00068 0.00068 0.00084 0.00077 0.00077 0.00091 0.00083 0.00084 0.00000 -0.00004 0.00001 -0.00004 -0.00010 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00010 0.00007 0.00009 -0.00020 -0.00008 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00005 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00006 0.00005 -0.00002 -0.00006 0.00000 0.00007 -0.00011 0.00009 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00008 0.00013 0.00000 0.00006 0.00000 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0.00011 0.00018 -0.00008 0.00003 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00010 -0.00004 -0.00010 -0.00002 0.00004 0.00001 0.00010 0.00007 0.00011 -0.00012 -0.00004 -0.00012 0.00021 -0.00026 -0.00005 -0.00003 0.00013 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00007 -0.00003 0.00002 0.00002 -0.00004 0.00009 0.00000 0.00000 0.00004 0.00005 -0.00007 -0.00002 -0.00037 -0.00007 0.00037 -0.00002 0.00006 0.00006 0.00207 0.00240 0.00180 -0.00083 -0.00096 -0.00054 -0.00301 -0.00270 -0.00292 -0.00307 -0.00276 -0.00298 -0.00328 -0.00297 -0.00319 0.00004 0.00008 0.00011 0.00177 0.00186 0.00204 0.00069 0.00031 0.00041 0.00025 0.00033 0.00007 0.00025 0.00033 0.00008 0.00024 0.00032 0.00007 -0.00023 -0.00022 -0.00025 -0.00023 -0.00023 -0.00025 -0.00026 -0.00026 -0.00028 0.00036 0.00036 0.00037 0.00039 0.00039 0.00040 0.00041 0.00041 0.00043 0.00071 0.00049 0.00053 0.00073 0.00051 0.00055 0.00067 0.00045 0.00048 0.00022 0.00026 0.00014 0.00021 0.00025 0.00013 0.00018 0.00022 0.00011 0.00052 0.00046 0.00046 0.00061 0.00055 0.00055 0.00066 0.00059 0.00060 3.28408 3.29316 3.01047 3.59698 2.81816 2.81943 2.73539 1.87257 2.90416 2.91802 2.92562 2.09413 2.90864 2.91888 2.92786 2.09582 2.09392 2.09616 2.08742 2.09568 2.08916 2.09339 2.08463 2.08762 2.09028 2.09250 2.08947 2.09136 2.08682 2.08774 2.09076 2.09210 2.09271 2.07645 1.86230 1.94027 1.86559 2.02044 1.72988 2.02615 2.08838 2.09399 1.92628 1.95026 1.90180 1.86775 1.94884 1.89461 1.89815 1.95406 1.89559 1.87397 1.94300 1.90121 1.89386 1.87415 1.90173 1.90733 1.92619 1.93564 1.91795 1.95813 1.81467 1.90671 1.93363 1.93540 1.91142 1.93093 1.93414 1.93360 1.88205 1.89158 1.88995 1.92523 1.95100 1.93795 1.88251 1.87734 1.88725 1.93106 1.93184 1.94941 1.88544 1.88464 1.87916 1.92700 1.95116 1.93635 1.88374 1.87719 1.88585 1.96459 1.84503 1.89053 1.98621 1.86501 1.91078 1.07259 -2.99276 -0.76533 1.89737 -0.27199 -2.45173 -0.84292 -3.02129 1.21530 -2.77439 1.33043 -0.71617 1.33306 -0.84531 -2.89191 3.11429 1.02788 -1.06803 -1.79989 2.39293 0.35367 -1.11696 0.98182 3.09302 1.06808 3.13877 -1.01475 -3.05327 -0.98257 1.14709 -1.00368 1.06702 -3.08650 -3.11102 1.08552 -1.01279 1.03704 -1.04961 3.13527 -1.05531 3.14123 1.04292 3.10296 1.00850 -1.10070 -1.01754 -3.11200 1.06198 1.07273 -1.02173 -3.13094 1.19811 -3.06557 -0.93927 -2.93250 -0.91299 1.21332 -0.88784 1.13168 -3.02521 -3.11776 1.07594 -1.01770 1.03982 -1.04966 3.13988 -1.04790 -3.13738 1.05216 3.12290 1.02557 -1.08083 -1.00108 -3.09840 1.07838 1.09100 -1.00632 -3.11273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.009203 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.605047e-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 1 1 1 1 2 3 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 2 3 4 14 8 9 14 35 8 10 11 15 9 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.7378 1.7427 1.5931 1.9034 1.4914 1.4919 1.4475 0.9909 1.5368 1.5441 1.5482 1.1082 1.5392 1.5446 1.5494 1.1091 1.108 1.1092 1.1046 1.109 1.1055 1.1078 1.1031 1.1047 1.1061 1.1073 1.1057 1.1067 1.1043 1.1048 1.1064 1.1071 1.1074 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 2 2 2 3 3 4 1 1 14 8 8 8 10 10 11 9 9 9 12 12 13 2 2 2 6 6 17 3 3 3 7 7 19 6 6 6 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 1 5 5 33 1 1 1 1 1 1 2 3 5 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 3 4 14 4 14 14 8 9 35 10 11 15 11 15 15 12 13 16 13 16 16 6 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 33 34 33 34 34 106.7061 111.1707 106.8778 115.7448 99.104 116.1234 119.6488 119.9662 110.3723 111.7397 108.9659 107.0168 111.6609 108.5526 108.7549 111.9537 108.6114 107.3762 111.3267 108.9294 108.5097 107.3746 108.957 109.2755 110.3693 110.9065 109.8969 112.1805 103.9876 109.2489 110.7905 110.8828 109.5176 110.6347 110.8189 110.7849 107.8327 108.381 108.2856 110.3083 111.783 111.0353 107.8602 107.5631 108.1334 110.6456 110.6878 111.6913 108.0265 107.9843 107.6627 110.4089 111.793 110.9425 107.9277 107.559 108.0526 112.5842 105.7163 108.298 113.8027 106.8537 109.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 3 4 14 2 4 14 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 35 10 10 10 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 10 10 10 15 15 15 12 12 12 13 13 13 16 16 16 9 9 9 13 13 13 16 16 16 9 9 9 12 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 2 2 2 3 3 3 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 9 9 9 5 33 34 5 33 34 5 33 34 6 17 18 7 19 20 1 33 34 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 61.3362 -171.61 -43.9533 108.7585 -15.5292 -140.4427 -48.1233 -172.952 69.799 -158.7852 76.3861 -40.863 76.5664 -48.2624 -165.5114 178.4333 58.8887 -61.1999 -103.2275 136.998 20.1467 -64.0365 56.2363 177.1932 61.182 179.8196 -58.1451 -174.954 -56.3165 65.7189 -57.5204 61.1172 -176.8474 -178.2354 62.2084 -58.0143 59.4313 -60.1249 179.6523 -60.4501 179.9937 59.7709 177.7664 57.7623 -63.0867 -58.323 -178.3271 60.824 61.4393 -58.5648 -179.4137 68.6059 -175.6724 -53.8461 -168.0614 -52.3396 69.4866 -50.9074 64.8143 -173.3595 -178.6474 61.6321 -58.3184 59.5652 -60.1554 179.8942 -60.0507 -179.7712 60.2783 178.899 58.7348 -61.9535 -57.3927 -177.5569 61.7547 62.472 -57.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.06766099999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636570 0.000000 1.666061 2.602881 0.000000 1.477090 2.593829 2.660879 0.000000 2.502961 2.716828 3.611923 3.468186 0.000000 3.901324 2.347183 4.333985 4.923430 4.083428 0.000000 3.474209 3.663369 2.449810 3.861974 5.735114 4.767062 0.000000 2.645047 1.461555 3.025724 3.918007 2.859970 1.541289 4.120821 0.000000 2.646286 3.509508 1.450811 2.986056 4.949106 5.185483 1.542003 4.131368 0.000000 4.427189 2.994301 4.500746 5.287278 5.289753 1.529488 4.106399 2.527288 4.957139 0.000000 5.123544 3.690792 5.440573 6.278657 4.712155 1.531032 6.012430 2.512303 6.418430 2.530437 0.000000 3.523686 3.319139 3.209201 3.588589 5.795268 4.372689 1.530030 4.080538 2.545399 3.598915 5.789933 0.000000 4.895436 5.193920 3.724946 5.097541 7.197161 6.169324 1.533925 5.606999 2.499556 5.310694 7.346674 2.524105 0.000000 1.889469 2.892155 2.652651 2.871325 1.421778 4.691883 5.010882 3.235723 3.949473 5.610068 5.496444 5.337893 6.354544 0.000000 4.004643 2.384561 4.809879 4.776184 4.068003 1.122641 5.280903 2.157044 5.624424 2.163956 2.176144 4.612414 6.714885 4.853484 0.000000 3.643264 3.540361 2.500545 4.397590 5.567783 4.176767 1.119999 3.586853 2.164184 3.490363 5.246996 2.166234 2.171383 4.969851 4.887392 0.000000 2.945603 2.094448 3.513886 4.260579 2.155257 2.205875 5.050467 1.108849 4.813034 3.491737 2.657555 5.093857 6.535485 2.860129 2.616192 4.530720 0.000000 2.836256 2.112547 2.559305 4.201479 3.437238 2.214551 3.546295 1.104094 3.613628 2.680668 2.980996 3.876566 4.936726 3.421918 3.083392 2.825994 1.823358 0.000000 3.449271 4.436591 1.992754 3.851809 5.514916 6.004590 2.206969 4.861781 1.108329 5.782255 7.107585 3.499360 2.622783 4.357769 6.548683 2.638179 5.443247 4.180666 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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 0.74222 1.22733 0.95371 1.02643 1.03126 0.21649 1.83167 1.83114 1.83264 0.16477 0.16487 0.16473 0.58551 0.58570 0.59194 0.23285 0.27954 0.17156 1.13233 0.85940 0.92847 0.97830 1.16325 1.14851 1.13647 0.36041 0.39714 0.39918 1.13231 0.85945 0.92680 0.94902 1.04202 1.25489 1.15554 0.29493 0.48018 0.43527 1.13251 0.85918 0.95289 1.00372 1.12679 1.18205 1.09646 0.42991 0.46840 0.37681 1.13230 0.85955 0.94063 0.90119 0.99889 1.15822 1.30733 0.23774 0.41440 0.51439 1.17433 0.81415 0.72653 0.53765 0.85999 0.86133 0.89487 0.01697 0.02686 0.13136 1.17433 0.81418 0.72982 0.51609 0.88164 0.85072 0.88577 0.07627 0.03063 0.03865 1.17442 0.81410 0.74703 0.64225 0.86684 0.91008 0.80974 0.11137 0.10056 0.09362 1.17443 0.81411 0.74630 0.62695 0.71519 0.89509 0.97089 0.06140 0.09095 0.26070 1.17422 0.81425 0.72472 0.69649 0.91111 0.89035 0.92135 0.18496 0.17289 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3.1649 5.9736 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 0 203.06766099999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737773 0.000000 1.742718 2.792499 0.000000 1.593068 2.749057 2.826084 0.000000 2.799013 3.220065 4.063946 3.596422 0.000000 4.093473 2.440280 4.726809 5.167508 4.579213 0.000000 3.736203 4.172725 2.515658 4.157365 6.421723 5.697106 0.000000 2.794326 1.491396 3.354125 4.123636 3.444748 1.536824 4.794635 0.000000 2.803561 3.840437 1.491861 3.204248 5.384665 5.801210 1.539186 4.598826 0.000000 4.579800 2.939144 4.968615 5.438034 5.766514 1.544148 5.214880 2.550325 5.702253 0.000000 5.298631 3.807656 5.720926 6.539441 5.316601 1.548164 6.749764 2.511013 6.883933 2.558516 0.000000 3.667598 3.597512 3.114247 3.884958 6.373207 4.970796 1.544590 4.395586 2.555871 4.230104 6.197859 0.000000 5.087581 5.662983 3.844139 5.217204 7.800322 7.197044 1.549365 6.342546 2.508349 6.582508 8.241328 2.554796 0.000000 1.903439 2.926366 2.776666 2.971738 1.447477 4.704305 5.242108 3.281505 4.089888 5.665297 5.526492 5.450471 6.561241 0.000000 4.272817 2.617026 5.258816 5.119587 4.392296 1.108172 6.361843 2.141655 6.342197 2.168260 2.174414 5.514414 7.850045 4.810242 0.000000 4.084149 4.314461 2.665931 4.848862 6.549706 5.461038 1.109062 4.582911 2.149120 5.009052 6.301491 2.174215 2.172919 5.367305 6.276129 0.000000 3.015462 2.127361 3.733643 4.389805 2.703998 2.185174 5.582017 1.108032 5.136725 3.512585 2.723878 5.341846 7.124527 2.817505 2.487301 5.365137 0.000000 3.039211 2.132338 2.970549 4.494829 4.081351 2.192907 4.216512 1.109232 4.155695 2.799133 2.811192 4.066797 5.744795 3.569799 3.079473 3.794381 1.815132 0.000000 3.564912 4.747848 2.059733 4.015175 5.855955 6.637539 2.190042 5.345458 1.104625 6.622204 7.588397 3.516093 2.693296 4.455426 7.231593 2.524942 5.761274 4.788920 0.000000 2.801644 4.008889 2.132223 2.611566 5.416451 6.206634 2.194508 5.052197 1.108991 6.095521 7.436243 2.772070 2.839584 4.217941 6.581762 3.083188 5.561386 4.824552 1.807929 0.000000 5.609350 3.923473 6.069680 6.366510 6.612370 2.193125 6.188999 3.510777 6.762255 1.105534 2.811142 5.100870 7.483701 6.653905 2.515825 5.982381 4.355199 3.822356 7.696962 7.117500 0.000000 4.816963 3.379264 4.806508 5.807310 6.233326 2.197151 4.766345 2.831450 5.439462 1.107772 2.820436 3.956418 6.080514 5.914520 3.098018 4.370493 3.841228 2.626885 6.269607 5.997252 1.788701 0.000000 4.124614 2.582458 4.629767 4.713983 5.662760 2.193230 4.700163 2.795701 5.187735 1.103140 3.519531 3.515474 6.009255 5.491224 2.512421 4.721266 3.813203 3.127426 6.196905 5.419424 1.791162 1.791900 0.000000 6.219533 4.620090 6.705795 7.345926 6.222185 2.191898 7.541017 3.479239 7.795862 2.798053 1.104724 6.840343 8.992757 6.536119 2.523764 7.108194 3.737758 3.824977 8.550797 8.309669 2.597055 3.155911 3.810948 0.000000 5.423233 4.105555 5.957826 6.711832 4.875306 2.211625 7.335068 2.759898 7.258966 3.529200 1.106125 6.905206 8.861137 5.270586 2.528007 6.898331 2.506040 3.173125 7.891907 7.793970 3.823254 3.845262 4.377997 1.787028 0.000000 5.520453 4.176241 5.598628 6.875454 5.800197 2.203086 6.452195 2.792701 6.698827 2.830151 1.107302 6.066957 7.893210 5.771192 3.104346 5.844407 3.107533 2.637802 7.307689 7.390456 3.184182 2.640479 3.841343 1.784598 1.792213 0.000000 4.690159 4.361350 4.090819 4.939790 7.316546 5.286923 2.193773 4.971989 3.515876 4.267708 6.412018 1.105694 2.807188 6.443888 5.894540 2.520081 6.001215 4.575014 4.360102 3.802449 4.984620 3.848001 3.619388 6.929193 7.243436 6.199642 0.000000 3.791414 3.907756 3.552472 3.537648 6.527517 5.545178 2.195072 4.981731 2.830282 4.833533 6.902588 1.106707 2.812991 5.664179 5.905085 3.100553 5.869278 4.843970 3.818556 2.593207 5.641185 4.760400 3.942362 7.512474 7.570179 6.905865 1.790170 0.000000 3.025647 2.584282 2.808539 3.493761 5.555375 3.884980 2.205924 3.349925 2.818491 3.247661 5.162342 1.104299 3.525504 4.778500 4.415640 2.536504 4.331823 3.143564 3.851325 3.094057 4.188242 3.106657 2.552726 5.817430 5.852326 5.123769 1.787744 1.784909 0.000000 5.879906 6.196376 4.681513 6.047066 8.606199 7.447971 2.194283 6.781331 3.479203 6.634659 8.436489 2.787208 1.104780 7.422445 8.148804 2.529946 7.657910 6.142889 3.722408 3.842209 7.433414 6.040171 6.093899 9.094111 9.159992 8.029794 2.584698 3.137716 3.809256 0.000000 5.539994 6.294930 4.087933 5.772307 8.115594 7.846183 2.213013 6.865463 2.763471 7.356944 8.785366 3.526883 1.106386 6.780392 8.550874 2.520480 7.548284 6.172963 2.482665 3.226520 8.300283 6.789286 6.875117 9.601445 9.333184 8.356522 3.816574 3.841652 4.388909 1.788051 0.000000 5.206153 5.912138 4.216353 4.993734 7.954940 7.660527 2.202800 6.806528 2.777425 7.046914 8.835388 2.831129 1.107077 6.757964 8.188467 3.102568 7.567744 6.356170 3.039223 2.658008 7.927575 6.687513 6.333125 9.571052 9.436770 8.601183 3.190237 2.637841 3.845516 1.784413 1.791326 0.000000 2.447738 3.841000 3.062696 3.096814 2.148361 5.782848 5.488449 4.342020 4.130711 6.663642 6.623154 5.881325 6.636538 1.107423 5.878657 5.715133 3.918964 4.530935 4.302179 4.125125 7.673538 6.871095 6.404343 7.639889 6.358656 6.823892 6.933336 5.985226 5.376165 7.594983 6.740064 6.735627 0.000000 2.478661 3.199105 2.775878 3.837362 2.055441 4.562174 5.245921 3.083054 4.206464 5.584101 5.130224 5.605614 6.601628 1.098809 4.866559 5.144295 2.527661 3.120815 4.440997 4.601634 6.586757 5.678483 5.596856 6.200539 4.826346 5.211650 6.519153 6.015750 4.919825 7.411966 6.725826 6.968021 1.801441 0.000000 2.981584 3.491893 4.472140 3.318049 0.990907 5.042265 6.712882 4.031816 5.639651 6.129235 5.936471 6.552604 8.026728 2.018839 4.688444 6.989268 3.434718 4.765260 6.172282 5.474825 6.930017 6.701152 5.879689 6.763311 5.551510 6.514057 7.526200 6.541759 5.774779 8.854365 8.401798 8.048024 2.420358 2.894226 0.000000 0.6206015 0.3955528 0.2767925 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= 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 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= 8515 NPrTT= 41397 LenC2= 7806 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.157785404986 -996.090626635109 0.067158769877 -996.500759887482 -0.410133252372 -996.639130357154 -0.138370469672 -996.707433902925 -0.068303545771 -996.712624323982 -0.005190421057 -996.713245022479 -0.000620698498 -996.713277643435 -0.000032620956 -996.713282530134 -0.000004886699 -996.713189465343 0.000093064790 -996.713189127677 0.000000337666 -996.713189805643 -0.000000677966 -996.713189885438 -0.000000079795 -996.713189898279 -0.000000012841 -996.713189898656 -0.000000000377 -996.713189898685 -0.000000000029 -996.713189898692 -0.000000000007 -996.713189899 17 9.936825878791e+02 -4.734676562991e+03 1.549226070436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.00371219e-01 -2.26567346e-01 -1.54329022e+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 35 15 8 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 1 -0.037159247 -0.016648303 -0.083041848 -0.019031966 0.016841765 0.011198040 0.009353874 0.002541870 -0.020376945 0.064430491 -0.041901652 0.098476401 -0.039784783 -0.014448073 0.005879209 -0.004445643 -0.003360813 -0.002124905 0.004568843 0.000277888 -0.004592493 -0.020807579 0.012623912 0.006306013 0.013899032 0.011655632 -0.018236980 0.006954636 -0.001574266 0.008576048 -0.004847448 0.002198426 0.002227711 -0.009506287 -0.000366555 0.007724496 0.001304868 0.004484214 -0.001312640 0.007645602 0.006347806 -0.001937352 0.002326970 0.000762302 -0.009508060 0.006021314 -0.003961222 0.002021764 0.002504279 0.003837246 0.000039342 0.000139782 0.001805736 -0.001997635 0.004413002 0.004632424 0.003808534 -0.001326608 0.000967020 0.001095930 -0.003593823 0.005150376 0.003982064 0.000744866 0.002405592 -0.008669093 -0.006419327 0.004623715 -0.001242262 -0.002505010 0.004888196 0.002666607 -0.004069404 -0.005692021 -0.000567691 0.002904760 0.001823354 -0.007184122 0.001873021 0.007772835 0.000396549 0.003285284 -0.004160941 0.002141452 0.007751277 -0.004972710 0.002045257 -0.000645088 0.005953186 0.001596674 0.002009598 -0.002079386 -0.006965837 0.004574434 -0.003513221 0.004451788 0.007039493 0.000175352 0.002944279 0.007418679 0.003706328 -0.000678334 -0.007021893 -0.002796012 0.000858040 0.098476401 0.016953929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.765130868193 -996.765142653987 -0.000011785794 -996.765142352665 0.000000301322 -996.765142748022 -0.000000395356 -996.765142776753 -0.000000028731 -996.765142783704 -0.000000006951 -996.765142783974 -0.000000000270 -996.765142784019 -0.000000000045 -996.765142784 8 9.924495546256e+02 -4.620124775368e+03 1.492550751640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.483660 -18.795782 -18.786989 -18.784920 -18.739704 -9.980634 -9.951250 -9.949094 -9.908094 -9.905479 -9.888571 -9.886946 -9.877485 -9.874114 -6.455367 -4.672414 -4.671896 -4.669613 -0.967384 -0.952764 -0.921814 -0.871441 -0.730505 -0.726057 -0.673324 -0.625044 -0.614591 -0.612862 -0.611726 -0.535877 -0.509003 -0.504215 -0.489413 -0.458830 -0.440815 -0.426666 -0.419868 -0.403361 -0.397351 -0.394511 -0.389227 -0.373000 -0.356450 -0.344333 -0.340384 -0.333860 -0.331100 -0.323172 -0.316671 -0.308000 -0.300956 -0.295642 -0.290555 -0.290207 -0.281811 -0.278190 -0.265820 -0.246875 -0.242230 -0.232528 -0.225215 -0.038070 -0.016937 0.030994 0.046371 0.056712 0.072437 0.089879 0.091589 0.099260 0.108469 0.109148 0.115479 0.120764 0.122740 0.129439 0.135622 0.141271 0.149619 0.154341 0.161410 0.162026 0.170608 0.176999 0.178196 0.185336 0.190868 0.194081 0.200230 0.206179 0.211021 0.216190 0.220205 0.231763 0.245536 0.254671 0.265874 0.271618 0.276310 0.282756 0.293898 0.304692 0.313036 0.317733 0.323062 0.329493 0.347785 0.353940 0.355282 0.362303 0.365063 0.376094 0.396952 0.410275 0.423210 0.436410 0.443929 0.460826 0.466936 0.475956 0.489335 0.503032 0.523418 0.531872 0.591611 0.631368 0.651414 0.666735 0.694928 0.720499 0.741637 0.764154 0.794319 0.806355 0.824443 0.845687 0.854940 0.891333 0.903589 0.905820 0.923215 0.955451 0.962522 0.977211 0.985064 0.993853 1.025281 1.036584 1.042893 1.050529 1.052549 1.060325 1.069411 1.074655 1.102113 1.116710 1.129051 1.140091 1.161751 1.171221 1.202253 1.214420 1.225770 1.242499 1.276531 1.320195 1.352369 1.368161 1.511483 1.571144 1.609001 1.733054 4.685645 4.734299 4.778767 6.279391 22.467498 22.476463 22.492973 22.595219 22.599718 22.628999 22.639108 22.664814 22.668799 41.433944 41.466683 41.475990 41.544045 166.647046 106.132603 29.119088 29.118165 29.117738 29.119365 15.957339 15.959090 15.959468 15.959216 15.959459 15.957251 15.957326 15.957113 15.956693 15.605556 14.671802 14.669598 14.673836 2.509627 2.552250 2.643971 2.820698 1.445429 1.431737 1.759018 1.651817 1.341706 1.565432 1.417610 2.026390 1.326915 1.362715 1.599536 1.632987 1.274642 1.420277 1.125814 1.254073 1.237813 1.070416 1.315223 1.100156 1.960747 1.246344 1.138542 1.083405 1.111816 1.638806 1.875745 1.666400 1.610871 1.518185 1.312477 1.340425 1.394386 1.589394 2.124544 2.138975 2.176004 2.289977 2.270778 3.196475 2.119383 2.202107 1.983638 2.166061 1.607630 1.336964 1.374345 1.346462 1.209916 1.361196 1.278697 1.094671 1.419546 1.436173 1.284402 1.160293 1.310332 0.887585 1.325851 1.152664 1.493223 1.335086 1.323013 1.372494 1.116327 1.012839 1.190727 1.303468 1.430917 1.458090 1.440645 1.454986 1.437840 1.412275 1.311206 1.540434 1.464765 1.458631 1.440096 1.546201 1.527982 1.824773 1.360433 1.316833 1.629288 1.431381 1.539869 1.656757 1.707495 1.980640 1.696882 1.992119 2.226567 2.451493 2.284718 2.027655 2.340661 2.342117 2.270759 2.525373 1.967246 2.376445 2.395659 2.506159 2.395727 2.281290 2.536104 2.552702 2.594371 2.727579 2.807534 2.694237 2.943268 2.870124 2.956310 3.061092 2.681797 2.791597 2.914079 3.057474 3.109558 3.099453 3.005638 2.912913 2.855628 2.740684 2.650566 2.741235 2.837464 2.689413 2.863400 2.661099 2.731850 2.791822 2.587327 2.617199 2.702198 2.860058 2.755322 2.656656 2.729227 2.674562 2.739422 2.905956 3.143973 2.831559 4.657626 4.818263 4.893164 5.230448 11.489588 11.485425 11.486492 25.470110 57.410985 57.406670 57.396672 57.398891 57.398796 57.396279 57.395975 57.375309 57.374334 105.853192 105.849048 105.850770 105.843334 431.470786 9.924495546256D+02 PT5663.600S Thu Feb 1 22:08:51 2018 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 P O 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 H 1.365637 -0.503451 -0.530394 -0.628713 -0.464629 -0.044049 0.001905 -0.270005 -0.356000 -0.713311 -0.728610 -0.710756 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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|35 H 1S|2S 0.74231 1.22721 0.95531 1.02546 1.04278 0.31790 1.82935 1.82896 1.83041 0.16532 0.16562 0.16488 0.55495 0.55037 0.57084 0.27814 0.30475 0.18088 1.13246 0.85934 0.93735 0.97665 1.10461 1.15583 1.12863 0.36540 0.42625 0.42440 1.13243 0.85939 0.93531 0.95471 1.00641 1.25247 1.13672 0.29667 0.50426 0.45521 1.13273 0.85905 0.96494 1.01629 1.12281 1.15236 1.03461 0.46150 0.48969 0.39573 1.13236 0.85950 0.94795 0.90412 1.07026 1.26214 1.10312 0.36456 0.45862 0.31638 1.17434 0.81417 0.72735 0.53811 0.86126 0.86622 0.88354 0.05916 0.05024 0.09367 1.17435 0.81420 0.72966 0.52166 0.86237 0.85283 0.89478 0.03896 0.05655 0.09916 1.17447 0.81411 0.74734 0.63280 0.83051 0.91489 0.82182 0.09276 0.11531 0.11475 1.17448 0.81413 0.74824 0.62649 0.67293 0.91736 0.97045 0.04614 0.10336 0.21454 1.17426 0.81435 0.72510 0.69280 0.90892 0.88121 0.91464 0.19269 0.17174 0.21217 1.17426 0.81434 0.72427 0.69660 0.89270 0.91345 0.89558 0.18257 0.22003 0.18495 1.17424 0.81432 0.72272 0.70946 0.92403 0.91194 0.87358 0.21325 0.20030 0.15012 1.17426 0.81435 0.72433 0.69465 0.86409 0.91865 0.91845 0.13043 0.23139 0.22264 1.17435 0.81426 0.73011 0.74687 0.79245 0.91252 0.91030 0.09439 0.22953 0.17772 0.51394 0.26562 0.51466 0.27765 0.51493 0.25054 0.51288 0.27691 0.51581 0.26902 0.50881 0.25878 0.51108 0.27782 0.50967 0.29679 0.50895 0.24097 0.51034 0.26520 0.51086 0.27372 0.50959 0.28487 0.51080 0.28297 0.50857 0.27733 0.51036 0.23672 0.51028 0.26812 0.51109 0.27739 0.50921 0.27913 0.50654 0.22870 0.50856 0.21847 0.48151 0.15039 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 P O 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 H 1.264575 -0.510924 -0.533586 -0.629701 -0.418989 -0.068058 -0.044530 -0.258769 -0.288125 -0.687865 -0.698752 -0.693960 -0.693249 -0.582509 0.220441 0.207682 0.234531 0.210209 0.215175 0.232411 0.211100 0.193542 0.250085 0.224455 0.215422 0.205548 0.206231 0.214101 0.252921 0.221596 0.211514 0.211666 0.264757 0.272964 0.368091 0.00000 -1.20577093e-01 2.83786368e-01 -1.10083354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3065 0.7213 -2.7980 2.9057 -89.8027 -89.7891 -99.9067 0.7866 -4.4545 2.9174 3.3635 3.3770 -6.7405 0.7866 -4.4545 2.9174 -4.4203 -10.7479 23.3648 -12.6706 22.6066 11.1731 -12.9636 10.6660 9.6298 14.2324 -3238.2657 -1757.4610 -480.0672 -47.9877 -8.0041 29.7453 -78.5764 29.4685 -41.1750 -881.7511 -616.5591 -401.5649 -24.9818 -50.4956 13.7872 0 -996.7651428 9.606E-9 1.335E-5 2.5006536,2.5107442,-5.0113978,0.5847942,-3.3117902,2.1690151 C01 [X(C9H21O4P1)] -0.1205771 0.2837864 -1.1008335 @ 0.000012310 0.000016134 0.000010964 0.000001938 0.000037870 -0.000045351 -0.000040307 0.000009732 -0.000004062 -0.000018378 -0.000031813 0.000005154 0.000009654 -0.000000033 0.000012216 -0.000008117 -0.000004582 -0.000005400 0.000015480 0.000014322 0.000000048 0.000034255 -0.000021061 0.000060247 0.000030429 0.000018479 0.000007492 -0.000000680 -0.000003014 0.000005836 -0.000000797 -0.000000637 0.000004482 -0.000012389 -0.000006148 0.000014602 -0.000021345 0.000002993 -0.000008828 0.000003359 -0.000030733 -0.000032733 0.000003031 -0.000006557 -0.000002749 -0.000001821 -0.000002368 -0.000002830 -0.000007898 -0.000001789 -0.000007896 -0.000008817 -0.000002079 -0.000009770 -0.000001100 0.000005650 -0.000001565 0.000005612 -0.000002016 -0.000007921 -0.000004106 -0.000003605 0.000003120 -0.000002259 -0.000001446 0.000001013 -0.000003873 -0.000001687 0.000002884 -0.000002562 -0.000004222 0.000001800 -0.000002861 -0.000003544 -0.000000001 -0.000002668 -0.000003053 -0.000000657 -0.000000816 0.000004519 -0.000001229 0.000005066 0.000001355 -0.000002834 0.000001723 0.000004475 -0.000005462 0.000001608 0.000005851 0.000006217 -0.000000734 0.000003448 0.000000432 0.000008334 0.000004440 0.000004044 0.000006075 0.000006587 0.000003094 0.000002076 0.000003356 -0.000002250 0.000000577 -0.000008826 -0.000002108 203.06766099999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240275 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H21O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.06766099999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27104.inp" -scrdir="/scratch/" chk=000240275-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 000240275 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 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 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 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| 0.000286 0.000058 0.090201 0.029203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.3593119711 190 432 190 61 61 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 0 203.06766099999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737773 0.000000 1.742718 2.792499 0.000000 1.593067 2.749057 2.826083 0.000000 2.799012 3.220065 4.063946 3.596422 0.000000 4.093473 2.440280 4.726808 5.167508 4.579213 0.000000 3.736204 4.172726 2.515658 4.157365 6.421723 5.697106 0.000000 2.794327 1.491396 3.354125 4.123635 3.444748 1.536824 4.794635 0.000000 2.803562 3.840438 1.491862 3.204248 5.384666 5.801210 1.539186 4.598826 0.000000 4.579801 2.939145 4.968615 5.438034 5.766513 1.544147 5.214880 2.550325 5.702254 0.000000 5.298631 3.807656 5.720926 6.539441 5.316600 1.548164 6.749764 2.511013 6.883933 2.558516 0.000000 3.667599 3.597512 3.114247 3.884958 6.373207 4.970795 1.544590 4.395586 2.555871 4.230104 6.197860 0.000000 5.087581 5.662983 3.844140 5.217204 7.800322 7.197043 1.549364 6.342545 2.508348 6.582508 8.241328 2.554796 0.000000 1.903438 2.926366 2.776665 2.971737 1.447478 4.704305 5.242108 3.281505 4.089888 5.665297 5.526492 5.450471 6.561240 0.000000 4.272817 2.617026 5.258816 5.119587 4.392296 1.108173 6.361843 2.141655 6.342198 2.168260 2.174415 5.514414 7.850045 4.810242 0.000000 4.084150 4.314462 2.665931 4.848862 6.549706 5.461038 1.109062 4.582911 2.149120 5.009053 6.301492 2.174215 2.172919 5.367305 6.276130 0.000000 3.015462 2.127361 3.733643 4.389804 2.703997 2.185174 5.582018 1.108033 5.136726 3.512585 2.723878 5.341847 7.124527 2.817505 2.487301 5.365138 0.000000 3.039212 2.132339 2.970549 4.494829 4.081351 2.192908 4.216511 1.109232 4.155695 2.799133 2.811193 4.066797 5.744794 3.569799 3.079474 3.794381 1.815132 0.000000 3.564913 4.747848 2.059734 4.015175 5.855956 6.637540 2.190042 5.345458 1.104624 6.622204 7.588397 3.516093 2.693296 4.455426 7.231593 2.524941 5.761274 4.788920 0.000000 2.801644 4.008889 2.132223 2.611566 5.416451 6.206634 2.194508 5.052196 1.108992 6.095520 7.436243 2.772070 2.839585 4.217940 6.581762 3.083188 5.561386 4.824552 1.807929 0.000000 5.609350 3.923473 6.069680 6.366509 6.612369 2.193124 6.189000 3.510776 6.762256 1.105534 2.811143 5.100871 7.483701 6.653905 2.515825 5.982382 4.355199 3.822357 7.696962 7.117499 0.000000 4.816963 3.379264 4.806507 5.807310 6.233325 2.197150 4.766345 2.831450 5.439462 1.107772 2.820436 3.956418 6.080514 5.914520 3.098018 4.370493 3.841228 2.626884 6.269607 5.997252 1.788701 0.000000 4.124614 2.582458 4.629766 4.713982 5.662760 2.193230 4.700164 2.795701 5.187735 1.103140 3.519531 3.515474 6.009254 5.491224 2.512422 4.721267 3.813203 3.127426 6.196905 5.419424 1.791162 1.791901 0.000000 6.219534 4.620090 6.705795 7.345926 6.222185 2.191899 7.541018 3.479240 7.795862 2.798053 1.104725 6.840343 8.992757 6.536119 2.523765 7.108195 3.737758 3.824978 8.550798 8.309670 2.597054 3.155911 3.810948 0.000000 5.423233 4.105556 5.957826 6.711832 4.875306 2.211625 7.335069 2.759899 7.258967 3.529200 1.106124 6.905207 8.861137 5.270586 2.528007 6.898332 2.506040 3.173126 7.891907 7.793970 3.823254 3.845262 4.377997 1.787028 0.000000 5.520453 4.176241 5.598628 6.875454 5.800196 2.203086 6.452195 2.792701 6.698827 2.830151 1.107302 6.066956 7.893210 5.771192 3.104346 5.844408 3.107533 2.637802 7.307689 7.390455 3.184182 2.640479 3.841344 1.784598 1.792213 0.000000 4.690159 4.361351 4.090819 4.939790 7.316546 5.286923 2.193773 4.971989 3.515876 4.267708 6.412019 1.105694 2.807187 6.443887 5.894540 2.520082 6.001216 4.575014 4.360102 3.802449 4.984620 3.848002 3.619389 6.929194 7.243436 6.199642 0.000000 3.791414 3.907756 3.552472 3.537648 6.527517 5.545177 2.195071 4.981731 2.830282 4.833533 6.902588 1.106706 2.812991 5.664178 5.905086 3.100553 5.869279 4.843969 3.818555 2.593206 5.641185 4.760400 3.942362 7.512474 7.570179 6.905864 1.790170 0.000000 3.025647 2.584283 2.808539 3.493761 5.555375 3.884980 2.205924 3.349925 2.818491 3.247662 5.162342 1.104299 3.525503 4.778500 4.415641 2.536504 4.331824 3.143564 3.851325 3.094057 4.188242 3.106657 2.552726 5.817431 5.852326 5.123769 1.787744 1.784909 0.000000 5.879906 6.196376 4.681513 6.047066 8.606199 7.447971 2.194283 6.781331 3.479203 6.634660 8.436490 2.787208 1.104780 7.422444 8.148805 2.529947 7.657911 6.142889 3.722408 3.842209 7.433415 6.040171 6.093900 9.094112 9.159993 8.029795 2.584699 3.137716 3.809256 0.000000 5.539994 6.294930 4.087934 5.772307 8.115594 7.846183 2.213012 6.865462 2.763470 7.356944 8.785366 3.526883 1.106387 6.780392 8.550874 2.520479 7.548284 6.172962 2.482665 3.226520 8.300284 6.789286 6.875118 9.601445 9.333184 8.356521 3.816574 3.841652 4.388909 1.788051 0.000000 5.206153 5.912138 4.216353 4.993733 7.954940 7.660526 2.202800 6.806528 2.777425 7.046914 8.835388 2.831129 1.107077 6.757963 8.188467 3.102568 7.567744 6.356170 3.039223 2.658008 7.927576 6.687514 6.333125 9.571052 9.436770 8.601183 3.190237 2.637841 3.845515 1.784413 1.791327 0.000000 2.447738 3.840999 3.062696 3.096813 2.148361 5.782848 5.488450 4.342020 4.130712 6.663642 6.623153 5.881325 6.636538 1.107422 5.878656 5.715133 3.918964 4.530935 4.302180 4.125125 7.673538 6.871094 6.404342 7.639889 6.358656 6.823892 6.933336 5.985226 5.376165 7.594983 6.740064 6.735626 0.000000 2.478661 3.199104 2.775877 3.837361 2.055440 4.562174 5.245921 3.083054 4.206465 5.584101 5.130224 5.605614 6.601628 1.098809 4.866559 5.144295 2.527661 3.120815 4.440998 4.601634 6.586756 5.678482 5.596855 6.200538 4.826346 5.211649 6.519153 6.015750 4.919825 7.411966 6.725826 6.968021 1.801442 0.000000 2.981584 3.491893 4.472140 3.318049 0.990907 5.042266 6.712883 4.031816 5.639652 6.129235 5.936471 6.552604 8.026728 2.018840 4.688443 6.989269 3.434718 4.765261 6.172282 5.474825 6.930017 6.701152 5.879689 6.763311 5.551511 6.514057 7.526200 6.541759 5.774779 8.854365 8.401798 8.048024 2.420358 2.894226 0.000000 C9H21O4P 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 0 203.06766099999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)(12,13)/CRV:11.1,14.4/rA:35P4OOO1OCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s6;s7;s7;s1s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6206015 0.3955528 0.2767925 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= 8515 NPrTT= 41397 LenC2= 7806 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.198386352971 -995.905278272064 0.293108080907 -996.366091931100 -0.460813659035 -995.168786515057 1.197305416043 -996.716008776972 -1.547222261915 -996.752947370263 -0.036938593290 -996.763841849247 -0.010894478984 -996.764956998238 -0.001115148992 -996.765094563302 -0.000137565064 -996.765110415067 -0.000015851765 -996.765135198707 -0.000024783641 -996.765131179989 0.000004018719 -996.765135812263 -0.000004632274 -996.765135873239 -0.000000060976 -996.765135898146 -0.000000024907 -996.765135902921 -0.000000004776 -996.765135903051 -0.000000000129 -996.765135903057 -0.000000000006 -996.765135903071 -0.000000000014 -996.765135903 19 9.924494936533e+02 -4.620124621845e+03 1.492550680318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 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= 7.87D-15 1.00D-09 XBig12= 1.50D+02 4.95D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.87D-15 1.00D-09 XBig12= 4.79D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 7.87D-15 1.00D-09 XBig12= 7.45D-02 4.00D-02. 105 vectors produced by pass 3 Test12= 7.87D-15 1.00D-09 XBig12= 2.70D-05 4.27D-04. 48 vectors produced by pass 4 Test12= 7.87D-15 1.00D-09 XBig12= 1.55D-09 2.91D-06. 5 vectors produced by pass 5 Test12= 7.87D-15 1.00D-09 XBig12= 6.65D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.217 0.945 140.045 -1.718 1.185 116.154 231.597 -3.709 210.640 -7.955 13.431 224.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.700S Thu Feb 1 22:17:12 2018 -76.48367 -18.79577 -18.78699 -18.78492 -18.73970 -9.98063 -9.95125 -9.94910 -9.90809 -9.90548 -9.88858 -9.88695 -9.87748 -9.87412 -6.45537 -4.67242 -4.67190 -4.66962 -0.96738 -0.95276 -0.92181 -0.87144 -0.73050 -0.72606 -0.67332 -0.62504 -0.61459 -0.61286 -0.61173 -0.53588 -0.50900 -0.50422 -0.48941 -0.45883 -0.44081 -0.42666 -0.41987 -0.40336 -0.39735 -0.39451 -0.38923 -0.37300 -0.35645 -0.34433 -0.34039 -0.33386 -0.33110 -0.32317 -0.31667 -0.30800 -0.30096 -0.29564 -0.29056 -0.29021 -0.28181 -0.27819 -0.26582 -0.24687 -0.24223 -0.23253 -0.22521 -0.03807 -0.01693 0.03098 0.04637 0.05672 0.07245 0.08988 0.09158 0.09926 0.10847 0.10915 0.11548 0.12077 0.12274 0.12944 0.13562 0.14127 0.14962 0.15435 0.16141 0.16202 0.17061 0.17700 0.17819 0.18533 0.19087 0.19408 0.20023 0.20618 0.21102 0.21619 0.22021 0.23176 0.24554 0.25468 0.26587 0.27162 0.27631 0.28276 0.29390 0.30469 0.31303 0.31774 0.32307 0.32949 0.34779 0.35394 0.35530 0.36230 0.36507 0.37609 0.39695 0.41028 0.42322 0.43640 0.44394 0.46084 0.46693 0.47595 0.48933 0.50301 0.52340 0.53184 0.59163 0.63137 0.65140 0.66671 0.69493 0.72049 0.74164 0.76416 0.79432 0.80636 0.82444 0.84569 0.85493 0.89133 0.90360 0.90582 0.92321 0.95545 0.96252 0.97720 0.98506 0.99384 1.02527 1.03658 1.04289 1.05053 1.05255 1.06032 1.06940 1.07466 1.10212 1.11670 1.12905 1.14009 1.16175 1.17122 1.20226 1.21443 1.22577 1.24250 1.27652 1.32020 1.35237 1.36817 1.51148 1.57114 1.60900 1.73305 4.68564 4.73430 4.77877 6.27938 22.46750 22.47646 22.49297 22.59522 22.59972 22.62900 22.63910 22.66482 22.66879 41.43395 41.46669 41.47599 41.54405 166.64704 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 P O 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 H 1.264519 -0.511007 -0.533584 -0.629703 -0.418991 -0.067920 -0.044640 -0.258644 -0.288057 -0.687815 -0.698926 -0.693987 -0.693225 -0.582432 0.220397 0.207722 0.234507 0.210182 0.215181 0.232386 0.211076 0.193515 0.250068 0.224481 0.215454 0.205573 0.206251 0.214113 0.252920 0.221597 0.211517 0.211668 0.264751 0.272966 0.368088 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 P O O O O C C C C C C C C C 1.264519 -0.511007 -0.533584 -0.629703 -0.050903 0.152477 0.163082 0.186044 0.159510 -0.033155 -0.053418 -0.020703 -0.048442 -0.044715 0.00000 8.71045531e-02 -2.07333312e-01 -1.12087943e+00 1.59217202e+02 9.44986675e-01 1.40045074e+02 -1.71799306e+00 1.18543125e+00 1.16154393e+02 -17.4250 -10.9761 -0.0001 0.0010 0.0013 6.9694 13.3933 22.7489 32.1780 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 3.5528 22.0753 31.9536 44.5144 63.2274 67.0172 97.2806 105.3726 127.6260 174.6849 187.6547 195.5454 205.0091 211.7693 233.8288 239.0830 252.4945 255.6832 268.4513 313.8553 358.3111 367.3572 402.8539 413.1769 413.7546 424.5438 456.7643 461.9583 611.8957 678.7909 723.3405 813.0121 821.6769 884.8446 896.1417 904.5603 917.8218 920.8836 935.4177 938.0774 959.2156 964.6753 968.1332 970.8240 990.9445 1045.8036 1131.8636 1134.8609 1146.1283 1151.0127 1158.4062 1183.4440 1189.8054 1238.4293 1253.3864 1287.6107 1293.3216 1297.4949 1343.8534 1344.2545 1348.3113 1361.6914 1365.8372 1376.6610 1380.0632 1395.5722 1401.3896 1426.1946 1456.4749 1462.4671 1468.7035 1470.0777 1472.3539 1476.3604 1479.9530 1482.3450 1489.9809 1498.0112 2963.4908 2971.0528 2971.3778 2974.5728 2976.8274 2979.9220 2990.3982 2996.9363 3002.6450 3036.5297 3061.2609 3061.5191 3065.1312 3069.7464 3073.4102 3077.8874 3079.0435 3083.4802 3094.7748 3128.6991 3566.1931 2.5674 2.9435 3.3519 4.1908 3.7369 4.1855 4.7996 3.1934 2.8584 3.3956 1.2884 1.2134 2.0394 2.3248 1.2173 1.3963 3.4816 3.1306 2.8761 4.1830 2.5272 2.6906 1.4010 1.8441 2.1270 3.1439 6.0477 3.4380 6.4257 7.4855 8.1687 2.6247 2.5984 1.5469 1.6611 1.6151 1.2245 1.1956 1.9731 1.8553 2.2415 1.6499 2.7053 1.8373 6.5328 7.6402 2.2523 2.1695 1.5283 1.1941 1.7311 1.7491 1.7871 1.2623 1.1890 1.3735 1.2145 1.3207 1.1936 1.4373 1.4139 1.2788 1.3029 1.2143 1.2069 1.2123 1.2059 1.0666 1.0764 1.0570 1.0487 1.0512 1.0519 1.0769 1.0533 1.0541 1.0528 1.0499 1.0544 1.0365 1.0358 1.0387 1.0368 1.0693 1.0728 1.0830 1.0654 1.1081 1.1029 1.0988 1.1015 1.0989 1.1010 1.0991 1.0989 1.0989 1.0989 1.0980 1.0665 0.0000 0.0008 0.0020 0.0049 0.0088 0.0111 0.0268 0.0209 0.0274 0.0610 0.0267 0.0273 0.0505 0.0614 0.0392 0.0470 0.1308 0.1206 0.1221 0.2428 0.1912 0.2139 0.1340 0.1855 0.2145 0.3339 0.7434 0.4323 1.4175 2.0321 2.5182 1.0222 1.0336 0.7136 0.7860 0.7786 0.6077 0.5974 1.0172 0.9619 1.2151 0.9046 1.4939 1.0203 3.7796 4.9233 1.7000 1.6463 1.1828 0.9321 1.3686 1.4433 1.4906 1.1406 1.1005 1.3417 1.1969 1.3100 1.2700 1.5302 1.5145 1.3970 1.4320 1.3559 1.3543 1.3911 1.3954 1.2783 1.3453 1.3320 1.3328 1.3385 1.3436 1.3830 1.3592 1.3647 1.3771 1.3882 5.4557 5.3908 5.3882 5.4151 5.4134 5.5942 5.6525 5.7310 5.6593 6.0196 6.0897 6.0678 6.0971 6.1011 6.1274 6.1345 6.1384 6.1557 6.2012 6.3324 7.9917 0.0284 0.1353 0.5480 1.2859 0.7832 5.2177 3.2763 0.6771 0.8874 16.9772 2.4084 0.7201 7.8174 3.6550 1.3282 3.0141 4.4824 17.8695 0.9271 46.3721 9.6637 3.1806 158.6620 18.1887 4.4543 16.4167 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