Gaussian 09 GINC-KIMIK2080 CBGUSER 000052685 EM64L-G09RevD.01 18-May-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 162.12379999999996 0 1 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s1s2s3;s6;s7;s10s11;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000052685.chk nprocshared=4 mem=3GB #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 000052685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 13 9 5 9 27 4 5 8 9 6 7 14 15 16 10 17 18 11 19 20 13 21 22 12 23 24 12 25 26 28 29 30 31 32 1.2095 1.4536 1.359 1.0106 1.5276 1.5334 1.5047 1.531 1.5349 1.5345 1.0997 1.0902 1.0957 1.527 1.093 1.096 1.527 1.0946 1.0957 1.5248 1.0909 1.0953 1.5254 1.0959 1.097 1.5256 1.097 1.096 1.0958 1.097 1.0933 1.0938 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 5 5 9 4 4 4 5 5 8 3 3 3 6 6 7 2 2 2 3 3 15 4 4 4 10 10 17 4 4 4 11 11 19 3 3 3 13 13 21 1 1 2 6 6 6 12 12 23 7 7 7 12 12 25 10 10 10 11 11 28 8 8 8 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 27 27 5 8 9 8 9 9 6 7 14 7 14 14 3 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 13 21 22 21 22 22 2 3 3 12 23 24 23 24 24 12 25 26 25 26 26 11 28 29 28 29 29 30 31 32 31 32 32 96.0018 133.748 130.2475 114.0259 110.8511 113.5591 115.4718 86.0669 114.9554 110.6765 110.6829 109.4804 110.8551 107.9659 107.0654 87.1824 112.7254 111.5301 120.3041 115.9778 107.7086 111.6591 112.4417 110.6057 104.6916 109.8364 107.3656 111.6705 110.9692 111.1606 107.8084 108.3982 106.6305 112.1714 113.7901 111.3345 103.5245 108.1155 107.4388 132.3693 136.8846 90.7441 111.6472 109.7409 109.3629 109.6379 109.4629 106.8694 111.6467 109.4375 109.6806 109.4343 109.6258 106.8979 111.5801 109.662 109.4644 109.6644 109.4245 106.9318 112.592 112.7494 109.1164 108.9555 106.0525 107.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 27 27 27 5 5 27 27 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 8 8 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 5 5 5 5 5 5 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 15 16 3 15 16 1 3 1 3 6 7 14 6 7 14 6 7 14 2 15 16 2 15 16 2 15 16 13 21 22 13 21 22 13 21 22 1 2 1 2 1 2 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 30 31 32 30 31 32 30 31 32 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 0.5495 -121.2608 117.4237 179.9743 58.1639 -63.1516 179.9168 -0.5497 0.4613 179.9947 81.8852 -154.8021 -37.0096 -50.464 72.8486 -169.3589 178.3416 -58.3457 59.4468 113.5926 -131.6212 0.9644 -116.3155 -1.5293 131.0563 -0.4863 114.2999 -113.1145 170.8764 53.7707 -67.8164 39.268 -77.8377 160.5752 -58.6574 -175.7631 62.6498 65.4806 -114.0151 -179.9848 0.5195 -63.6587 116.8456 177.8342 60.4948 -59.5242 54.6211 -62.7183 177.2627 -62.3581 -179.6976 60.2835 -177.8266 61.8606 -56.6294 -54.6173 -174.93 66.58 62.9137 -57.3991 -175.889 -54.7916 -176.566 66.5036 67.1292 -54.6452 -171.5756 -177.8719 60.3537 -56.5767 54.7817 -66.5277 176.499 176.9294 55.62 -61.3533 -68.006 170.6846 53.7113 -72.557 51.2219 169.9785 50.5386 174.3175 -66.9259 164.3044 -71.9168 46.8398 54.4733 176.1823 -66.7984 176.3072 -61.9838 55.0355 -66.7638 54.9452 171.9644 -54.4628 -176.1704 66.8321 66.8484 -54.8592 -171.8567 -176.2117 62.0807 -54.9168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33741 LenC2= 6504 LenP2D= 22398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.18D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00312 0.00554 0.00592 0.00635 0.00722 0.00749 0.01417 0.01599 0.01905 0.01958 0.02921 0.03463 0.03597 0.03776 0.04031 0.04176 0.04669 0.04842 0.04892 0.04917 0.05007 0.05096 0.05113 0.05453 0.05571 0.05638 0.05658 0.06126 0.06429 0.06494 0.07426 0.07996 0.08080 0.08152 0.08154 0.08202 0.08381 0.08451 0.08620 0.08897 0.09931 0.10274 0.12060 0.12092 0.12468 0.14294 0.15704 0.15916 0.16028 0.16031 0.16236 0.17976 0.19723 0.21088 0.23033 0.24715 0.26508 0.27522 0.28083 0.28139 0.28471 0.29158 0.29624 0.29780 0.30137 0.31230 0.33722 0.33907 0.34006 0.34021 0.34034 0.34098 0.34133 0.34139 0.34147 0.34160 0.34173 0.34268 0.34324 0.34423 0.34497 0.34544 0.34766 0.34867 0.35738 0.36716 0.45874 0.47552 0.96042 RFO step: Lambda=-2.69315463D-07. 1 2 3 0.00117731 0.00000139 0.00000000 0.00000113 0.00000050 0.00000050 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 A63 A64 A65 A66 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.36407 2.81589 2.63947 1.93172 2.94643 2.99849 2.92719 2.98377 2.93360 2.93439 2.10631 2.08638 2.08763 2.92626 2.09589 2.09583 2.92473 2.08918 2.09632 2.92023 2.09357 2.09045 2.92488 2.09317 2.09761 2.92526 2.09769 2.09244 2.09284 2.09796 2.08954 2.08739 2.08876 1.67014 2.30647 2.30641 1.97214 1.99375 1.96069 2.01209 1.48555 1.98327 1.97185 1.97830 1.85599 1.92147 1.86664 1.86141 1.53180 1.98943 1.98593 2.01393 1.99898 1.91936 1.93733 1.91322 1.92710 1.89871 1.92074 1.86513 1.93402 1.91696 1.91542 1.93240 1.89691 1.86680 2.00734 1.89949 1.88943 1.91174 1.88990 1.86030 2.30992 2.37758 1.59569 1.94230 1.92029 1.90656 1.92356 1.90570 1.86361 1.94670 1.90551 1.91789 1.90666 1.92300 1.86202 1.94320 1.92238 1.90362 1.92492 1.90399 1.86381 1.95804 1.93723 1.92516 1.88307 1.87484 1.88265 -0.00064 -2.04077 2.02231 -3.12417 1.11889 -1.10122 -3.13946 0.00065 -0.01593 3.12417 1.26273 -2.81925 -0.77968 -1.08324 1.11796 -3.12566 2.90799 -1.17399 0.86558 1.95915 -2.30675 -0.05156 -1.98677 0.03052 2.28571 0.00057 2.01785 -2.01014 -3.00658 1.12467 -0.89075 0.94925 -1.20269 3.06508 -0.72565 -2.87759 1.39018 1.16930 -1.97071 3.13940 -0.00061 -1.12792 2.01526 -3.04969 1.13554 -0.91471 1.00223 -1.09573 3.13721 -1.01356 -3.11152 1.12141 3.05605 0.91550 -1.13209 -0.99944 -3.13998 1.09562 1.01966 -1.12089 3.11471 -0.98090 -3.11815 1.12458 1.12565 -1.01160 -3.05205 -3.11957 1.02636 -1.01409 0.97944 -1.12935 3.11729 3.11099 1.00220 -1.03434 -1.12663 3.04777 1.01123 -1.02680 1.08138 -3.11616 1.11860 -3.05640 -0.97076 3.14081 -1.03419 1.05146 0.94984 3.09088 -1.15214 3.08520 -1.05694 0.98323 -1.15615 0.98490 3.02506 -0.95145 -3.09103 1.15031 1.15666 -0.98292 -3.02476 -3.08637 1.05724 -0.98461 0.00005 -0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00009 0.00003 0.00006 -0.00006 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00007 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00009 -0.00001 -0.00003 -0.00004 0.00004 0.00008 -0.00009 -0.00020 0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00007 0.00004 0.00002 0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00009 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 0.00001 0.00007 -0.00009 0.00001 -0.00006 0.00001 0.00007 0.00001 -0.00002 -0.00020 0.00001 -0.00009 0.00013 0.00007 0.00010 0.00004 0.00005 -0.00009 -0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00007 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00010 0.00015 -0.00007 -0.00001 0.00004 -0.00004 -0.00009 -0.00009 0.00015 -0.00006 -0.00009 0.00008 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0.00017 0.00022 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00001 -0.00022 0.00001 -0.00002 0.00013 -0.00007 0.00012 0.00016 0.00017 -0.00010 -0.00002 0.00001 -0.00008 -0.00003 0.00000 -0.00008 0.00002 0.00001 -0.00004 -0.00020 0.00005 -0.00005 0.00003 -0.00009 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00004 -0.00008 0.00000 0.00003 -0.00002 0.00031 0.00035 -0.00027 -0.00094 -0.00010 0.00053 0.00025 0.00051 -0.00020 -0.00001 -0.00020 -0.00044 0.00012 -0.00013 0.00008 -0.00049 0.00006 0.00029 -0.00006 -0.00006 0.00019 -0.00004 0.00001 -0.00004 -0.00011 0.00008 0.00019 0.00014 -0.00031 0.00002 -0.00031 -0.00038 0.00052 -0.00025 0.00049 -0.00003 -0.00018 0.00022 -0.00003 -0.00008 0.00025 -0.00016 -0.00004 -0.00003 0.00005 -0.00017 0.00003 0.00028 -0.00007 0.00000 -0.00007 0.00007 -0.00002 -0.00006 0.00007 -0.00005 -0.00002 0.00005 -0.00028 -0.00011 0.00018 0.00012 0.00006 0.00036 0.00087 0.00050 0.00002 0.00052 0.00016 -0.00056 -0.00037 -0.00021 -0.00002 -0.00026 0.00037 -0.00002 0.00048 0.00110 0.00071 -0.00036 0.00027 -0.00012 -0.00063 -0.00080 -0.00079 -0.00075 -0.00092 -0.00092 -0.00032 -0.00049 -0.00049 0.00115 0.00200 0.00196 0.00130 0.00215 0.00211 0.00161 0.00245 0.00242 0.00028 0.00007 0.00055 0.00034 -0.00046 -0.00067 0.00100 0.00114 0.00111 0.00013 0.00026 0.00023 0.00076 0.00090 0.00087 -0.00104 -0.00119 -0.00137 -0.00031 -0.00046 -0.00064 -0.00079 -0.00095 -0.00113 0.00007 0.00000 -0.00012 -0.00007 -0.00015 -0.00026 -0.00013 -0.00021 -0.00033 0.00030 0.00048 0.00039 0.00042 0.00060 0.00051 0.00034 0.00052 0.00042 -0.00102 -0.00095 -0.00113 -0.00194 -0.00187 -0.00205 -0.00185 -0.00178 -0.00196 0.00008 0.00021 0.00013 0.00033 0.00045 0.00038 0.00035 0.00047 0.00040 -0.00024 -0.00031 -0.00030 -0.00035 -0.00042 -0.00041 -0.00047 -0.00055 -0.00053 0.00003 -0.00027 0.00010 -0.00002 0.00010 -0.00011 0.00016 0.00024 0.00008 -0.00030 0.00001 0.00000 -0.00007 0.00000 0.00002 -0.00008 -0.00005 0.00005 -0.00003 -0.00018 0.00010 -0.00006 0.00005 -0.00010 0.00000 -0.00006 -0.00005 -0.00001 -0.00004 -0.00004 0.00000 -0.00006 -0.00016 0.00002 0.00010 -0.00011 0.00032 0.00030 -0.00026 -0.00087 -0.00009 0.00050 0.00005 0.00052 -0.00029 0.00012 -0.00013 -0.00034 0.00016 -0.00008 0.00000 -0.00053 0.00008 0.00031 -0.00009 -0.00008 0.00018 -0.00003 0.00008 -0.00007 -0.00012 0.00009 0.00022 0.00016 -0.00027 -0.00008 -0.00016 -0.00046 0.00051 -0.00021 0.00045 -0.00013 -0.00028 0.00037 -0.00009 -0.00016 0.00033 -0.00022 0.00004 -0.00007 0.00008 -0.00009 -0.00002 0.00022 -0.00006 0.00000 -0.00005 0.00002 0.00006 -0.00007 -0.00003 0.00003 -0.00001 -0.00005 -0.00038 -0.00018 0.00030 0.00026 0.00010 0.00045 0.00097 0.00061 0.00003 0.00055 0.00019 -0.00034 -0.00045 0.00009 -0.00003 -0.00070 -0.00006 -0.00038 -0.00002 0.00062 0.00030 -0.00078 -0.00014 -0.00046 -0.00069 -0.00079 -0.00078 -0.00081 -0.00092 -0.00090 -0.00040 -0.00050 -0.00049 0.00154 0.00229 0.00240 0.00167 0.00241 0.00253 0.00194 0.00268 0.00280 0.00001 0.00014 0.00030 0.00042 -0.00064 -0.00052 0.00093 0.00108 0.00110 0.00011 0.00025 0.00028 0.00052 0.00066 0.00069 -0.00071 -0.00089 -0.00098 -0.00014 -0.00032 -0.00041 -0.00043 -0.00061 -0.00069 0.00002 -0.00016 -0.00032 -0.00016 -0.00033 -0.00049 -0.00021 -0.00039 -0.00055 0.00017 0.00033 0.00027 0.00031 0.00047 0.00041 0.00014 0.00030 0.00024 -0.00327 -0.00320 -0.00344 -0.00415 -0.00407 -0.00431 -0.00416 -0.00409 -0.00433 0.00020 0.00022 0.00020 0.00054 0.00056 0.00054 0.00062 0.00064 0.00062 -0.00029 -0.00036 -0.00035 -0.00042 -0.00049 -0.00048 -0.00051 -0.00058 -0.00057 2.36410 2.81562 2.63957 1.93169 2.94653 2.99839 2.92735 2.98401 2.93368 2.93409 2.10631 2.08639 2.08755 2.92626 2.09591 2.09575 2.92469 2.08923 2.09629 2.92005 2.09367 2.09040 2.92492 2.09307 2.09761 2.92520 2.09765 2.09243 2.09280 2.09792 2.08954 2.08733 2.08861 1.67016 2.30657 2.30630 1.97246 1.99405 1.96043 2.01122 1.48547 1.98377 1.97190 1.97882 1.85570 1.92159 1.86651 1.86107 1.53195 1.98936 1.98593 2.01340 1.99906 1.91967 1.93724 1.91314 1.92729 1.89868 1.92082 1.86505 1.93390 1.91705 1.91564 1.93256 1.89664 1.86672 2.00719 1.89903 1.88995 1.91153 1.89035 1.86017 2.30964 2.37794 1.59560 1.94214 1.92063 1.90634 1.92361 1.90564 1.86369 1.94661 1.90548 1.91812 1.90660 1.92300 1.86198 1.94322 1.92244 1.90355 1.92489 1.90402 1.86380 1.95798 1.93685 1.92498 1.88336 1.87509 1.88275 -0.00019 -2.03980 2.02292 -3.12414 1.11944 -1.10103 -3.13980 0.00019 -0.01585 3.12415 1.26203 -2.81932 -0.78006 -1.08326 1.11858 -3.12536 2.90722 -1.17413 0.86512 1.95846 -2.30754 -0.05234 -1.98758 0.02960 2.28481 0.00017 2.01735 -2.01063 -3.00504 1.12695 -0.88836 0.95092 -1.20028 3.06760 -0.72371 -2.87490 1.39298 1.16931 -1.97057 3.13970 -0.00018 -1.12856 2.01474 -3.04875 1.13661 -0.91360 1.00234 -1.09548 3.13749 -1.01304 -3.11086 1.12210 3.05533 0.91460 -1.13307 -0.99958 -3.14031 1.09520 1.01923 -1.12150 3.11401 -0.98089 -3.11831 1.12426 1.12550 -1.01193 -3.05254 -3.11978 1.02597 -1.01464 0.97961 -1.12902 3.11756 3.11131 1.00267 -1.03393 -1.12648 3.04807 1.01147 -1.03007 1.07819 -3.11959 1.11445 -3.06047 -0.97507 3.13665 -1.03828 1.04713 0.95004 3.09110 -1.15194 3.08575 -1.05638 0.98377 -1.15552 0.98554 3.02568 -0.95174 -3.09139 1.14996 1.15624 -0.98341 -3.02524 -3.08688 1.05665 -0.98518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000021 0.006786 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.807336e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 13 9 5 9 27 4 5 8 9 6 7 14 15 16 10 17 18 11 19 20 13 21 22 12 23 24 12 25 26 28 29 30 31 32 1.251 1.4901 1.3967 1.0222 1.5592 1.5867 1.549 1.5789 1.5524 1.5528 1.1146 1.1041 1.1047 1.5485 1.1091 1.1091 1.5477 1.1055 1.1093 1.5453 1.1079 1.1062 1.5478 1.1077 1.11 1.548 1.1101 1.1073 1.1075 1.1102 1.1057 1.1046 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 9 4 4 4 5 5 8 3 3 3 6 6 7 2 2 2 3 3 15 4 4 4 10 10 17 4 4 4 11 11 19 3 3 3 13 13 21 1 1 2 6 6 6 12 12 23 7 7 7 12 12 25 10 10 10 11 11 28 8 8 8 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 27 27 5 8 9 8 9 9 6 7 14 7 14 14 3 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 13 21 22 21 22 22 2 3 3 12 23 24 23 24 24 12 25 26 25 26 26 11 28 29 28 29 29 30 31 32 31 32 32 95.6922 132.151 132.1475 112.9954 114.2336 112.3391 115.2844 85.116 113.6327 112.979 113.3483 106.3404 110.0924 106.9506 106.651 87.7654 113.9862 113.7853 115.3894 114.5332 109.9712 111.0006 109.6193 110.4148 108.7881 110.0503 106.8639 110.8112 109.8336 109.7453 110.7183 108.6851 106.9597 115.0124 108.8326 108.2565 109.5344 108.2835 106.5873 132.3485 136.2251 91.4263 111.2857 110.0248 109.2381 110.2121 109.1886 106.7771 111.5377 109.1775 109.8872 109.2438 110.1798 106.6862 111.337 110.1445 109.0694 110.2898 109.0907 106.7882 112.1872 110.9954 110.3037 107.8918 107.4202 107.8678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 27 27 27 5 5 27 27 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 8 8 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 5 5 5 5 5 5 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 15 16 3 15 16 1 3 1 3 6 7 14 6 7 14 6 7 14 2 15 16 2 15 16 2 15 16 13 21 22 13 21 22 13 21 22 1 2 1 2 1 2 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 30 31 32 30 31 32 30 31 32 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 -0.0368 -116.9276 115.8699 -179.0017 64.1075 -63.095 -179.878 0.037 -0.913 179.002 72.3491 -161.5314 -44.6726 -62.0653 64.0542 -179.087 166.6158 -67.2647 49.5941 112.2511 -132.167 -2.9541 -113.8334 1.7485 130.9614 0.0326 115.6144 -115.1726 -172.2645 64.4387 -51.0365 54.3879 -68.909 175.6159 -41.5768 -164.8736 79.6513 66.9957 -112.9134 179.8744 -0.0347 -64.625 115.4659 -174.7342 65.0616 -52.4089 57.4236 -62.7807 179.7489 -58.073 -178.2772 64.2523 175.0985 52.4541 -64.8639 -57.2634 -179.9078 62.7741 58.422 -64.2223 178.4596 -56.2016 -178.657 64.4335 64.4951 -57.9602 -174.8698 -178.7383 58.8063 -58.1033 56.1177 -64.707 178.6076 178.2468 57.4221 -59.2633 -64.5509 174.6244 57.939 -58.8314 61.9588 -178.5426 64.091 -175.1189 -55.6202 179.9552 -59.2546 60.244 54.4219 177.0945 -66.0126 176.7692 -60.5582 56.3347 -66.2422 56.4304 173.3233 -54.514 -177.103 65.9079 66.2719 -56.3171 -173.3062 -176.8358 60.5752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13242 0.85925 0.97094 0.82828 1.18695 1.08674 1.14387 0.39730 0.24276 0.34955 1.15921 0.83099 0.83742 0.67765 1.06708 0.99637 1.05647 0.28732 0.18257 0.25409 1.17427 0.81374 0.73190 0.53648 0.90277 0.86050 0.86931 -0.04087 -0.07494 -0.12328 1.17428 0.81399 0.72274 0.59560 0.85829 0.87830 0.90395 -0.05108 0.03417 0.14183 1.17427 0.81413 0.73580 0.65782 0.87982 0.84198 0.93738 0.16740 0.11589 0.18828 1.17423 0.81415 0.72182 0.62946 0.87541 0.88627 0.92380 0.09136 0.15246 0.19921 1.17421 0.81416 0.72025 0.63595 0.88254 0.91334 0.89541 0.08488 0.20368 0.17459 1.17419 0.81416 0.72323 0.63439 0.88912 0.91676 0.89804 0.10396 0.19969 0.17679 1.17447 0.81386 0.79057 0.21935 0.83205 0.88134 0.81342 0.17291 0.12731 0.12644 1.17425 0.81421 0.72280 0.61540 0.87374 0.90444 0.90026 0.09339 0.15354 0.17814 1.17425 0.81421 0.72270 0.61487 0.87150 0.88724 0.92031 0.07610 0.13100 0.21224 1.17425 0.81425 0.72497 0.60390 0.90622 0.87365 0.89851 0.15623 0.07428 0.16992 1.17419 0.81427 0.72260 0.69703 0.88501 0.92173 0.92234 0.14738 0.22317 0.21579 0.52102 0.26587 0.52200 0.24154 0.52090 0.23982 0.52185 0.27224 0.52109 0.27206 0.51804 0.22328 0.52059 0.26963 0.52194 0.24718 0.51769 0.24592 0.52033 0.27811 0.51962 0.28182 0.51934 0.28217 0.51983 0.27497 0.49430 0.20578 0.52031 0.27629 0.51884 0.28687 0.51838 0.27546 0.51624 0.24552 0.51534 0.26235 0.2941 3.1314 -2.0594 3.7595 -78.3623 -86.4630 -76.7777 -5.4941 6.4622 3.4400 2.1720 -5.9286 3.7566 -5.4941 6.4622 3.4400 -29.7284 3.1607 -8.5464 7.9506 0.0591 -20.8378 -12.1685 -4.3970 -7.9092 -7.0296 -2207.7778 -774.3545 -458.8521 37.4623 72.4282 -2.2145 4.6880 24.5495 1.3380 -519.4376 -428.0072 -201.4038 19.9716 22.1585 11.0115 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 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s1s2s3;s6;s7;s10s11;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422828 0.000000 2.628813 2.133953 0.000000 3.362774 3.235044 1.559184 0.000000 3.390328 1.490106 1.586733 2.623310 0.000000 4.862265 4.340881 2.594389 1.552395 3.266026 0.000000 3.412916 4.258495 2.600259 1.552810 3.990645 2.545070 0.000000 3.367511 3.265155 1.549005 2.610198 2.648905 3.161035 3.188083 0.000000 1.251014 1.396746 1.578944 2.606831 2.141070 3.985470 3.202371 2.617896 0.000000 5.857705 5.541340 3.957294 2.555547 4.602585 1.548510 2.986658 4.613131 5.140938 0.000000 4.716661 5.475171 3.958647 2.552318 5.142685 2.980903 1.547703 4.629198 4.555952 2.556441 0.000000 5.886370 6.192286 4.479551 2.994391 5.500214 2.556096 2.559433 4.983979 5.467983 1.547778 1.547981 0.000000 3.603603 3.420701 2.609906 4.000940 3.158265 4.635323 4.552997 1.545319 3.010312 6.125216 6.060717 6.519201 0.000000 3.443809 3.083446 2.156684 1.114609 2.696064 2.158985 2.155330 3.528928 2.714245 2.740903 2.735285 3.293240 4.761519 0.000000 4.126963 2.185626 2.288880 3.478755 1.104067 3.833205 4.823936 2.751657 2.921455 5.270130 6.030680 6.247574 2.879677 3.719966 0.000000 4.116027 2.183726 2.278995 2.689905 1.104725 3.044870 4.196619 3.485004 2.912380 4.161729 5.067691 5.259269 4.200976 2.448391 1.809017 0.000000 5.205951 4.873768 2.881996 2.190034 3.755062 1.109097 2.804874 2.861947 4.387497 2.175834 3.373409 2.822646 4.339871 3.084845 4.101239 3.771961 0.000000 5.253594 4.190310 2.795105 2.200243 2.895644 1.109065 3.514651 3.432245 4.195820 2.192148 3.994996 3.517514 4.724092 2.526056 3.301404 2.454274 1.781516 0.000000 2.639462 4.031042 2.792424 2.190518 4.160722 3.506706 1.105546 3.465227 2.806764 3.996306 2.197332 3.522012 4.575193 2.511231 5.050109 4.498702 3.810276 4.360888 0.000000 3.849261 4.800387 2.889511 2.192197 4.416750 2.806921 1.109326 2.894689 3.673173 3.380119 2.173952 2.825757 4.251466 3.083581 5.062832 4.774330 2.610031 3.819419 1.779978 0.000000 4.413259 3.958338 2.175941 2.884383 2.958719 2.846462 3.623547 1.107872 3.545398 4.322479 4.869216 4.872632 2.181810 3.854304 2.846907 3.586531 2.305374 2.972692 4.170393 3.237598 0.000000 3.400135 3.990818 2.167198 2.770479 3.576225 3.401969 2.762813 1.106221 3.007232 4.651530 4.201680 4.671880 2.164328 3.782973 3.827963 4.343720 2.960311 3.972887 2.996028 2.175603 1.775060 0.000000 6.869137 6.388588 4.774956 3.517119 5.291948 2.190769 3.988764 5.246803 6.082956 1.107658 3.517213 2.192526 6.734703 3.759889 5.805770 4.790759 2.499481 2.524363 5.040727 4.200294 4.743750 5.326366 0.000000 5.931538 5.451832 4.237562 2.826948 4.630810 2.182363 3.406337 5.191586 5.211363 1.110007 2.844278 2.181078 6.640756 2.550551 5.406529 3.991779 3.090695 2.508905 4.242793 4.070625 5.015532 5.334614 1.780117 0.000000 4.745392 5.381419 4.239200 2.824400 5.193515 3.402477 2.180901 5.206820 4.604965 2.845415 1.110051 2.182005 6.578506 2.544798 6.185143 4.971426 4.065966 4.243554 2.511361 3.088697 5.516695 4.927440 3.856325 2.683805 0.000000 5.159440 6.291026 4.777419 3.513361 6.081425 3.982668 2.187999 5.271669 5.228468 3.516583 1.107270 2.191999 6.635371 3.752872 6.954707 6.099994 4.192894 5.038950 2.532642 2.494816 5.574882 4.646321 4.358440 3.854358 1.778791 0.000000 2.930203 1.022220 3.156113 4.183867 2.304294 5.276153 5.173116 4.228260 2.216311 6.408555 6.322347 7.088184 4.163765 3.873383 2.795432 2.788540 5.862277 5.042659 4.845071 5.768965 4.916411 4.955652 7.252635 6.204352 6.110988 7.122885 0.000000 6.792936 7.114181 5.518676 3.992167 6.454615 3.516554 3.519894 6.088350 6.427933 2.191526 2.193566 1.107481 7.622432 4.097807 7.232985 6.104023 3.835284 4.358804 4.365373 3.838092 5.961001 5.765734 2.538464 2.497429 2.500025 2.540271 7.961284 0.000000 6.227420 6.647192 4.722167 3.423051 5.879059 2.840033 2.843752 4.874492 5.831417 2.179667 2.180123 1.110195 6.391069 4.006084 6.496948 5.780347 2.654618 3.843639 3.849316 2.658593 4.654578 4.424852 2.496182 3.092274 3.093151 2.496515 7.604601 1.780254 0.000000 4.055120 3.195293 2.895525 4.384535 2.843449 4.911026 5.227302 2.213866 3.260084 6.448911 6.692064 7.065967 1.105737 4.997265 2.238571 3.868276 4.733335 4.747471 5.285141 5.070592 2.578498 3.104547 7.002380 6.862733 7.103078 7.381961 3.792951 8.154325 7.027163 0.000000 2.963162 3.299311 2.900392 4.301140 3.519685 5.231263 4.647548 2.198029 2.711272 6.647760 6.194749 6.893415 1.104600 4.946081 3.442357 4.608786 5.050533 5.419145 4.403541 4.428504 3.105241 2.508945 7.378864 7.083235 6.638280 6.673909 3.919093 7.976780 6.831462 1.786973 0.000000 4.538523 4.524310 3.553950 4.794883 4.168473 5.237680 5.193657 2.189783 4.064695 6.701426 6.664741 7.017577 1.105325 5.666746 3.768547 5.163972 4.727026 5.366138 5.284101 4.678675 2.495841 2.505363 7.207155 7.342846 7.307858 7.149904 5.247906 8.123618 6.722165 1.782188 1.786368 0.000000 1.3073586 0.5027162 0.4737114 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6786 NPrTT= 33741 LenC2= 6474 LenP2D= 22188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.49D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -559.408342664951 -559.420022162095 -0.011679497144 -559.660936754633 -0.240914592538 -559.543260707082 0.117676047550 -559.748215482118 -0.204954775036 -559.766135096311 -0.017919614193 -559.766772978055 -0.000637881744 -559.766824150539 -0.000051172484 -559.766833702112 -0.000009551573 -559.766912857339 -0.000079155227 -559.766913231680 -0.000000374341 -559.766913225263 0.000000006417 -559.766913272161 -0.000000046897 -559.766913285401 -0.000000013240 -559.766913285568 -0.000000000167 -559.766913285588 -0.000000000020 -559.766913285591 -0.000000000003 -559.766913286 17 5.580281294412e+02 -3.051170476606e+03 1.059252744019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15716232e-01 1.23199391e+00 -8.10240342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005758711 -0.056618576 0.036471757 -0.027502022 -0.010673717 -0.019426774 0.025254521 0.012411553 0.006764131 0.006099644 0.000014033 0.007386184 -0.005239633 0.013399069 -0.029561644 0.010631389 -0.000304037 -0.003394688 0.005666026 -0.007473802 -0.000158867 -0.020140827 0.011356531 0.013947009 0.007063202 0.027020218 -0.010374971 0.003145932 0.001139688 -0.006877551 0.002548284 -0.000254233 0.001719385 0.005022056 -0.001230526 -0.000813554 -0.008632029 0.002388051 0.014028300 -0.000228615 -0.002773135 -0.007737838 -0.001021033 0.008112246 0.005345974 0.008025603 0.002604013 -0.004064701 -0.005527141 0.001604705 0.007442909 -0.004201296 0.005717573 -0.004825910 -0.007222251 -0.003338624 0.000249853 -0.002121322 0.003714762 0.006456797 0.010361545 0.002002422 -0.003219892 0.003906975 -0.005185272 0.002741915 0.003872577 0.006753251 -0.000832371 0.002444232 -0.003213782 -0.007727921 0.001157398 -0.003704819 -0.007348308 0.002381678 -0.005781054 0.004238766 -0.007592199 -0.001664100 -0.007417060 0.007923652 -0.000634138 -0.000609565 -0.000145498 0.003196688 0.007683937 -0.002234531 0.003702508 -0.005511752 -0.005634397 -0.004857487 -0.000826220 -0.002303210 0.002569991 0.006252673 0.056618576 0.010899275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -559.788946729090 -559.789038685478 -0.000091956389 -559.789038585273 0.000000100205 -559.789125673156 -0.000087087883 -559.789125203191 0.000000469965 -559.789125928344 -0.000000725154 -559.789125967746 -0.000000039402 -559.789125970700 -0.000000002954 -559.789125970881 -0.000000000181 -559.789125970884 -0.000000000003 -559.789125970893 -0.000000000009 -559.789125971 11 5.568607188641e+02 -3.011506458002e+03 1.040156999773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.735728 -14.021788 -9.991786 -9.939215 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57.407625 57.389647 57.366015 57.392705 57.389929 57.389070 80.074650 105.842521 5.568607188641D+02 PT1908.400S 2017-05-18T09:05:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.198066 -0.349157 0.350143 -0.072061 -0.512780 -0.468176 -0.499032 -0.530328 0.048272 -0.430165 -0.424413 -0.396173 -0.723520 0.213109 0.236465 0.239279 0.205902 0.206848 0.258684 0.209780 0.230877 0.236394 0.201558 0.198560 0.198486 0.205197 0.299922 0.203393 0.194291 0.206167 0.238238 0.222308 0.00000 -9.90258 -9.89761 -9.89057 -9.88924 -9.88587 -9.88417 -9.88202 -9.88024 -0.94426 -0.86835 -0.75526 -0.71577 -0.66955 -0.66261 -0.63653 -0.59816 -0.56639 -0.54220 -0.54024 -0.49370 -0.46770 -0.43849 -0.43236 -0.40985 -0.40208 -0.39086 -0.38734 -0.37890 -0.37102 -0.35284 -0.34104 -0.33225 -0.32743 -0.32226 -0.31229 -0.30923 -0.30305 -0.29857 -0.28459 -0.27964 -0.26512 -0.25714 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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 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 -18.73573 -14.02179 -9.99179 -9.93921 -9.92065 -9.90258 -9.89761 -9.89057 -9.88924 -9.88587 -9.88417 -9.88202 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13252 0.85917 0.97558 0.84579 1.16428 1.06183 1.15403 0.40494 0.25291 0.37581 1.15928 0.83102 0.83467 0.70681 1.06779 0.97789 1.03394 0.31476 0.19970 0.25346 1.17442 0.81377 0.72647 0.59696 0.88226 0.82896 0.85013 -0.03293 -0.02770 -0.08450 1.17435 0.81402 0.72080 0.61460 0.84330 0.87227 0.89362 -0.06198 0.03543 0.11991 1.17436 0.81419 0.73445 0.65619 0.86404 0.83441 0.91556 0.17027 0.11345 0.18597 1.17429 0.81417 0.72054 0.64482 0.86500 0.87802 0.91285 0.08703 0.15040 0.21301 1.17427 0.81419 0.71940 0.65323 0.87781 0.90634 0.87936 0.10614 0.19701 0.14557 1.17427 0.81419 0.72199 0.65602 0.87813 0.90765 0.87839 0.10209 0.20375 0.15684 1.17464 0.81389 0.79108 0.27530 0.80149 0.85836 0.79397 0.16836 0.10694 0.13003 1.17431 0.81423 0.72232 0.63090 0.86513 0.89766 0.88801 0.09712 0.15608 0.16233 1.17430 0.81424 0.72197 0.63136 0.85922 0.87947 0.91344 0.07338 0.13660 0.20557 1.17431 0.81428 0.72350 0.62306 0.89442 0.86789 0.88860 0.15120 0.09238 0.15654 1.17423 0.81432 0.72173 0.70887 0.86572 0.92727 0.91504 0.13977 0.23130 0.20425 0.51475 0.30017 0.51545 0.25756 0.51584 0.24988 0.51453 0.28327 0.51606 0.28760 0.51259 0.23006 0.51447 0.30062 0.51429 0.27209 0.51376 0.25999 0.51499 0.28701 0.51356 0.29287 0.51344 0.29185 0.51489 0.28384 0.48842 0.20916 0.51520 0.28607 0.51335 0.29740 0.51279 0.28002 0.50980 0.24571 0.51054 0.27575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.226863 -0.379323 0.272176 -0.026319 -0.462904 -0.460131 -0.473312 -0.493330 0.085935 -0.408088 -0.409555 -0.386175 -0.702501 0.185080 0.226991 0.234275 0.202204 0.196343 0.257349 0.184912 0.213621 0.226258 0.197999 0.193578 0.194712 0.201278 0.302418 0.198727 0.189247 0.207196 0.244490 0.213712 0.00000 2.74171233e-01 1.29236900e+00 -7.67922257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6969 3.2849 -1.9519 3.8840 -79.3615 -86.8459 -75.8715 -6.5637 6.0027 2.4343 1.3315 -6.1529 4.8214 -6.5637 6.0027 2.4343 -20.8859 -1.7481 -7.2643 9.6516 3.0203 -19.2523 -15.5326 -6.4586 -4.5492 -5.9228 -2361.6875 -733.5574 -534.0277 36.3017 86.9389 10.3274 8.9610 49.1232 11.9564 -539.8417 -451.3866 -204.5635 20.0732 20.4633 18.3047 0 -559.789126 3.22E-9 4.153E-5 0.9899256,-4.5745353,3.5846097,-4.8799651,4.4628242,1.8098548 C01 [X(C11H19N1O1)] 0.2741712 1.292369 -0.7679223 @ -0.000033590 -0.000059932 -0.000001074 0.000027941 0.000071003 -0.000046434 0.000038253 0.000032981 -0.000069149 -0.000026305 -0.000094693 0.000121745 -0.000032993 -0.000030934 -0.000068836 0.000001584 0.000019256 -0.000090264 -0.000007464 0.000054424 -0.000091791 -0.000151781 -0.000040086 0.000129850 0.000056241 -0.000011825 0.000012420 0.000032835 0.000102619 -0.000007346 -0.000010175 -0.000007361 0.000022730 -0.000005816 -0.000006735 0.000009983 -0.000014253 0.000051274 -0.000002109 0.000015959 -0.000025578 0.000011103 -0.000013424 -0.000038403 0.000070740 -0.000024569 -0.000031819 0.000028219 -0.000000865 0.000001398 0.000003208 0.000014893 0.000001423 0.000037611 -0.000014052 -0.000003518 0.000014362 0.000048187 -0.000007520 -0.000010479 -0.000002801 0.000022351 -0.000040949 0.000025521 0.000058046 -0.000004952 0.000003071 -0.000039943 -0.000007674 -0.000029442 -0.000002584 0.000004306 0.000006595 0.000021419 0.000009527 0.000030490 0.000003552 -0.000026123 0.000006109 -0.000005308 0.000014151 -0.000009857 0.000016838 0.000005850 -0.000008593 0.000006929 -0.000016878 0.000018509 0.000014368 0.000017549 0.000042693 -0.000011510 -0.000006580 0.000017099 -0.000060132 -0.000022715 162.12379999999996 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s1s2s3;s6;s7;s10s11;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000052685 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s1s2s3;s6;s7;s10s11;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17357.inp" -scrdir="/scratch/" chk=000052685-Freq.chk nprocshared=4 mem=3GB #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 000052685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000371 0.000095 0.063614 0.021954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.6995955906 168 388 168 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s1s2s3;s6;s7;s10s11;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422829 0.000000 2.628814 2.133953 0.000000 3.362774 3.235044 1.559184 0.000000 3.390329 1.490106 1.586733 2.623310 0.000000 4.862265 4.340881 2.594389 1.552395 3.266026 0.000000 3.412916 4.258496 2.600260 1.552810 3.990646 2.545070 0.000000 3.367512 3.265155 1.549005 2.610198 2.648905 3.161035 3.188084 0.000000 1.251014 1.396746 1.578944 2.606831 2.141071 3.985470 3.202371 2.617897 0.000000 5.857706 5.541341 3.957295 2.555548 4.602586 1.548511 2.986659 4.613132 5.140938 0.000000 4.716662 5.475171 3.958647 2.552318 5.142685 2.980902 1.547702 4.629198 4.555952 2.556441 0.000000 5.886370 6.192286 4.479552 2.994391 5.500214 2.556096 2.559433 4.983979 5.467984 1.547778 1.547980 0.000000 3.603603 3.420701 2.609906 4.000939 3.158265 4.635323 4.552998 1.545319 3.010311 6.125217 6.060716 6.519201 0.000000 3.443809 3.083445 2.156684 1.114609 2.696063 2.158985 2.155330 3.528929 2.714245 2.740903 2.735285 3.293240 4.761519 0.000000 4.126963 2.185626 2.288879 3.478755 1.104067 3.833205 4.823936 2.751656 2.921455 5.270130 6.030679 6.247574 2.879677 3.719966 0.000000 4.116028 2.183726 2.278995 2.689905 1.104724 3.044870 4.196619 3.485004 2.912380 4.161729 5.067691 5.259269 4.200976 2.448391 1.809018 0.000000 5.205951 4.873768 2.881997 2.190034 3.755062 1.109096 2.804874 2.861947 4.387497 2.175835 3.373409 2.822645 4.339871 3.084844 4.101239 3.771960 0.000000 5.253593 4.190310 2.795105 2.200243 2.895643 1.109065 3.514651 3.432245 4.195820 2.192149 3.994995 3.517514 4.724091 2.526055 3.301403 2.454274 1.781516 0.000000 2.639462 4.031042 2.792424 2.190518 4.160722 3.506705 1.105546 3.465227 2.806764 3.996306 2.197332 3.522012 4.575193 2.511231 5.050109 4.498702 3.810275 4.360888 0.000000 3.849261 4.800387 2.889511 2.192197 4.416750 2.806920 1.109326 2.894689 3.673173 3.380120 2.173952 2.825757 4.251466 3.083581 5.062832 4.774330 2.610030 3.819419 1.779978 0.000000 4.413260 3.958338 2.175941 2.884382 2.958720 2.846462 3.623547 1.107872 3.545398 4.322479 4.869215 4.872631 2.181810 3.854304 2.846907 3.586531 2.305374 2.972692 4.170392 3.237597 0.000000 3.400135 3.990818 2.167198 2.770478 3.576225 3.401968 2.762812 1.106221 3.007232 4.651530 4.201679 4.671879 2.164329 3.782972 3.827962 4.343720 2.960310 3.972886 2.996028 2.175603 1.775059 0.000000 6.869137 6.388588 4.774956 3.517119 5.291948 2.190768 3.988763 5.246803 6.082956 1.107658 3.517213 2.192526 6.734702 3.759889 5.805770 4.790759 2.499480 2.524363 5.040727 4.200294 4.743749 5.326365 0.000000 5.931538 5.451832 4.237563 2.826948 4.630810 2.182364 3.406337 5.191587 5.211364 1.110007 2.844278 2.181078 6.640756 2.550551 5.406530 3.991780 3.090696 2.508905 4.242794 4.070625 5.015532 5.334614 1.780117 0.000000 4.745392 5.381420 4.239200 2.824399 5.193515 3.402476 2.180901 5.206820 4.604966 2.845415 1.110052 2.182005 6.578506 2.544798 6.185143 4.971426 4.065966 4.243553 2.511361 3.088697 5.516695 4.927439 3.856325 2.683804 0.000000 5.159440 6.291025 4.777420 3.513361 6.081425 3.982667 2.187999 5.271669 5.228468 3.516583 1.107270 2.191999 6.635370 3.752872 6.954707 6.099994 4.192894 5.038950 2.532642 2.494816 5.574881 4.646320 4.358440 3.854358 1.778791 0.000000 2.930203 1.022219 3.156113 4.183867 2.304293 5.276153 5.173116 4.228260 2.216311 6.408555 6.322346 7.088184 4.163764 3.873382 2.795432 2.788539 5.862276 5.042658 4.845070 5.768964 4.916412 4.955652 7.252634 6.204351 6.110988 7.122885 0.000000 6.792937 7.114181 5.518677 3.992167 6.454615 3.516555 3.519894 6.088351 6.427934 2.191526 2.193567 1.107482 7.622432 4.097808 7.232985 6.104024 3.835284 4.358804 4.365373 3.838092 5.961001 5.765734 2.538465 2.497430 2.500025 2.540271 7.961284 0.000000 6.227421 6.647192 4.722168 3.423051 5.879059 2.840033 2.843752 4.874492 5.831418 2.179667 2.180122 1.110194 6.391069 4.006084 6.496948 5.780347 2.654618 3.843639 3.849316 2.658594 4.654578 4.424852 2.496181 3.092274 3.093151 2.496515 7.604601 1.780253 0.000000 4.055120 3.195293 2.895525 4.384535 2.843449 4.911026 5.227302 2.213866 3.260084 6.448911 6.692064 7.065966 1.105737 4.997265 2.238570 3.868276 4.733334 4.747470 5.285141 5.070592 2.578498 3.104547 7.002379 6.862733 7.103078 7.381961 3.792951 8.154325 7.027164 0.000000 2.963163 3.299311 2.900392 4.301140 3.519686 5.231263 4.647549 2.198029 2.711272 6.647761 6.194748 6.893415 1.104600 4.946081 3.442358 4.608787 5.050534 5.419145 4.403540 4.428503 3.105242 2.508946 7.378864 7.083236 6.638280 6.673909 3.919094 7.976781 6.831463 1.786974 0.000000 4.538523 4.524309 3.553949 4.794882 4.168473 5.237680 5.193656 2.189782 4.064694 6.701426 6.664740 7.017576 1.105325 5.666745 3.768546 5.163972 4.727025 5.366137 5.284100 4.678674 2.495841 2.505363 7.207154 7.342845 7.307858 7.149903 5.247905 8.123618 6.722165 1.782188 1.786368 0.000000 C11H19NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s1s2s3;s6;s7;s10s11;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3073586 0.5027162 0.4737114 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= 6786 NPrTT= 33741 LenC2= 6474 LenP2D= 22188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.49D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -559.453227045306 -559.411790431946 0.041436613360 -559.657995283884 -0.246204851938 -559.486108904529 0.171886379355 -559.760344021552 -0.274235117023 -559.787854916841 -0.027510895289 -559.788735276143 -0.000880359302 -559.788898143225 -0.000162867082 -559.788919153546 -0.000021010321 -559.789201295299 -0.000282141753 -559.789201562671 -0.000000267372 -559.789201595188 -0.000000032517 -559.789201663121 -0.000000067933 -559.789201702334 -0.000000039212 -559.789201702562 -0.000000000228 -559.789201702618 -0.000000000056 -559.789201702608 0.000000000010 -559.789201703 17 5.568603633922e+02 -3.011506114232e+03 1.040156953546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.96D-15 1.01D-09 XBig12= 1.32D+02 5.10D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.96D-15 1.01D-09 XBig12= 5.76D+01 2.58D+00. 96 vectors produced by pass 2 Test12= 5.96D-15 1.01D-09 XBig12= 2.41D-01 5.69D-02. 96 vectors produced by pass 3 Test12= 5.96D-15 1.01D-09 XBig12= 1.33D-04 8.86D-04. 44 vectors produced by pass 4 Test12= 5.96D-15 1.01D-09 XBig12= 6.46D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 5.96D-15 1.01D-09 XBig12= 1.83D-13 3.92D-08. 1 vectors produced by pass 6 Test12= 5.96D-15 1.01D-09 XBig12= 2.20D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.333 0.065 117.089 -3.790 5.590 111.717 186.611 3.071 213.586 -11.608 22.258 200.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1603.100S 2017-05-18T09:12:39.000+02:00 -18.73573 -14.02179 -9.99178 -9.93922 -9.92065 -9.90259 -9.89762 -9.89057 -9.88925 -9.88587 -9.88417 -9.88203 -9.88024 -0.94426 -0.86835 -0.75526 -0.71577 -0.66955 -0.66261 -0.63653 -0.59816 -0.56639 -0.54220 -0.54024 -0.49370 -0.46771 -0.43850 -0.43236 -0.40985 -0.40209 -0.39086 -0.38734 -0.37890 -0.37102 -0.35285 -0.34104 -0.33225 -0.32743 -0.32226 -0.31229 -0.30923 -0.30305 -0.29857 -0.28459 -0.27964 -0.26512 -0.25714 -0.25173 -0.21724 -0.19811 -0.01517 0.04799 0.07602 0.08761 0.09176 0.09360 0.10255 0.10382 0.11001 0.11866 0.12225 0.13199 0.13886 0.14227 0.15642 0.16032 0.17030 0.17192 0.17478 0.18128 0.18632 0.19178 0.20102 0.20454 0.20786 0.21361 0.22218 0.22682 0.23241 0.23414 0.24238 0.25801 0.26789 0.27748 0.28192 0.28908 0.29404 0.30198 0.31287 0.32558 0.33532 0.35312 0.35434 0.36022 0.37574 0.38643 0.39679 0.39704 0.40917 0.42357 0.44350 0.45077 0.45891 0.46221 0.48263 0.49056 0.50731 0.52456 0.53474 0.53796 0.55995 0.56425 0.61936 0.64682 0.65302 0.67031 0.70724 0.74184 0.74745 0.77717 0.79330 0.82113 0.82809 0.84296 0.87939 0.92737 0.93307 0.93951 0.96633 0.98516 1.00100 1.01645 1.04704 1.06347 1.07934 1.09959 1.10268 1.11543 1.12533 1.13522 1.15157 1.15888 1.18201 1.19911 1.23228 1.24038 1.26212 1.26585 1.29717 1.36387 1.39245 1.45159 1.46660 1.52416 1.74364 22.42849 22.51571 22.54833 22.60711 22.61497 22.62301 22.66606 22.67798 22.69008 22.70699 22.72833 31.48248 41.57290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.226886 -0.379340 0.272235 -0.026718 -0.462926 -0.459901 -0.473482 -0.493526 0.086049 -0.408141 -0.409367 -0.386201 -0.702492 0.185186 0.227001 0.234287 0.202157 0.196333 0.257389 0.184976 0.213674 0.226332 0.197994 0.193594 0.194686 0.201260 0.302410 0.198725 0.189245 0.207218 0.244507 0.213721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.226886 -0.076930 0.272235 0.158468 -0.001639 -0.061410 -0.031117 -0.053520 0.086049 -0.016553 -0.013421 0.001769 -0.037046 0.00000 -2.34240010e-01 -1.35394402e+00 -6.68693008e-01 1.35332826e+02 6.47617994e-02 1.17088850e+02 -3.79046290e+00 5.59017813e+00 1.11716981e+02 -0.0004 0.0005 0.0007 4.7166 15.2107 19.6803 65.1930 87.0094 95.8881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.1572 86.9643 95.8848 111.9825 135.7330 162.2484 205.6799 229.2727 257.0392 264.0954 309.0364 317.8498 352.1699 419.6419 436.2816 464.1419 491.5826 533.1515 580.0478 672.5268 713.0071 730.2243 779.7677 789.8395 801.7188 844.2235 879.6430 883.6135 901.0075 922.8285 929.9666 966.0608 986.6016 994.7747 1050.1281 1059.3375 1061.0182 1077.2923 1111.3331 1115.1067 1115.6040 1123.0370 1137.6603 1178.7843 1186.2339 1191.5119 1236.8246 1253.1338 1261.1555 1269.2846 1285.1315 1310.1190 1317.9406 1327.3650 1333.4903 1338.4268 1339.1506 1341.2633 1346.4418 1365.2874 1397.6720 1460.6518 1462.5637 1463.4845 1466.3387 1471.3565 1475.6005 1482.5840 1484.6895 1498.8717 1718.6077 2926.0662 2959.9281 2964.1788 2964.8752 2966.2630 2972.7655 2981.3297 2984.2194 3005.0993 3016.9705 3025.4881 3029.1200 3037.8461 3039.5407 3049.3010 3067.9346 3073.6181 3084.9723 3541.0450 2.7106 2.2898 2.7382 7.7805 3.0656 2.5594 2.4223 1.7163 1.8770 2.3941 3.8602 1.9948 2.0640 2.1106 3.0264 2.2904 1.6244 1.6651 2.6968 3.8883 3.3060 3.6293 1.7306 1.4607 2.5326 1.9288 2.3767 1.7570 1.4097 1.8489 2.0640 2.0302 1.9466 1.9794 1.8311 2.0500 1.5236 1.2783 2.6223 1.2879 2.1522 1.8418 2.5588 2.7189 2.4740 1.6220 1.4894 1.4519 1.3028 1.3306 1.2453 1.2633 1.4441 1.5500 1.3664 1.3973 1.6246 1.5279 1.4248 1.4893 1.2043 1.0820 1.0866 1.0866 1.0886 1.0873 1.0592 1.0884 1.0580 1.0736 9.8932 1.0821 1.0588 1.0622 1.0636 1.0649 1.0629 1.0393 1.0582 1.0573 1.0981 1.0965 1.0996 1.1008 1.0991 1.1006 1.1082 1.0994 1.1007 1.0816 0.0068 0.0102 0.0148 0.0575 0.0333 0.0397 0.0604 0.0532 0.0731 0.0984 0.2172 0.1187 0.1508 0.2190 0.3394 0.2907 0.2313 0.2789 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