Gaussian 09 GINC-KIMIK2075 CBGUSER 000205683 EM64L-G09RevD.01 15-Nov-2017 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 255.16536099999985 0 1 AuxInfo=1/0/N:14,15,13,16,17,12,11,10,7,9,8,6,4,5,3,2,1/E:(1,2)(4,5)(13,14)/CRV:16.4,17.1/rA:40S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s6s8;s6s7;s6;s7s11;s6;s8;s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10985.inp" -scrdir="/scratch/" chk=000205683.chk nprocshared=4 mem=3GB #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 000205683 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 4 5 9 16 17 9 10 11 13 8 10 12 18 9 14 15 19 20 21 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.8969 1.6258 1.6602 1.6517 1.4615 1.4452 1.4495 1.5712 1.5568 1.5617 1.5098 1.5735 1.5547 1.554 1.0952 1.5784 1.5312 1.5295 1.1067 1.0984 1.0949 1.5502 1.1001 1.0981 1.1001 1.1006 1.1014 1.0947 1.0959 1.0987 1.0986 1.0938 1.1 1.0952 1.0954 1.1001 1.0968 1.0991 1.1002 1.0972 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 2 9 9 9 10 10 11 8 8 8 10 10 12 7 7 7 9 9 14 3 3 3 6 6 8 6 6 6 7 7 20 6 6 6 12 12 22 7 7 7 11 11 24 6 6 6 26 26 27 8 8 8 29 29 30 8 8 8 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 2 2 2 2 2 2 3 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 9 16 17 10 11 13 11 13 13 10 12 18 12 18 18 9 14 15 14 15 15 6 8 19 8 19 19 7 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.4033 117.1235 119.1587 105.7083 103.0126 97.3109 116.8699 116.0126 114.8675 101.6173 105.6404 114.5946 101.6456 116.6932 114.8737 101.6101 110.2025 113.1669 101.3651 115.7528 113.5579 101.094 109.7947 113.8904 112.8031 110.0991 109.0577 105.4437 110.6531 110.61 104.5754 112.0562 113.096 94.2666 113.0478 113.8059 114.0949 113.9021 107.5206 103.3375 110.6627 112.4444 111.5367 112.4393 106.5282 103.7683 112.3778 110.6311 112.1479 111.3934 106.6225 110.5537 111.8839 111.6033 107.5787 107.2123 107.796 111.5244 111.6225 111.4648 106.9462 107.1741 107.8637 110.4788 111.1781 112.5722 107.3532 107.606 107.4262 102.2422 111.1043 111.518 110.1474 109.9147 111.5395 102.0342 110.8561 111.544 110.0901 109.862 112.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 10 10 10 11 11 11 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 11 11 11 10 10 10 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 10 10 10 18 18 18 7 7 7 14 14 14 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 9 9 9 14 14 14 6 6 6 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 5 5 5 9 9 9 16 16 16 17 17 17 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 9 9 9 16 16 16 17 17 17 6 8 19 35 36 37 38 39 40 3 8 19 3 8 19 3 8 19 7 20 21 7 20 21 7 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 9 14 15 9 14 15 9 14 15 6 20 21 6 20 21 6 20 21 11 24 25 11 24 25 11 24 25 3 6 19 3 6 19 3 6 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 24 25 7 24 25 7 24 25 -177.1254 -48.2079 53.3682 37.7914 -88.2872 165.9354 49.3697 174.6006 -77.3521 146.0995 -101.3718 24.7593 -178.9201 63.5937 -61.5196 -178.0695 64.7329 -60.8342 85.6294 -31.1094 -153.9753 -168.6135 74.6477 -48.2182 -41.1309 -157.8697 79.2644 54.0008 -64.4652 172.4903 -54.8674 -173.3334 63.6221 179.3778 60.9118 -62.1327 -71.5452 168.942 49.9461 34.1912 -85.3216 155.6826 161.1403 41.6275 -77.3683 54.6832 -65.198 173.9178 -63.8734 176.2454 55.3611 177.3006 57.4195 -63.4648 39.5612 -79.8006 157.5862 -67.2947 173.3435 50.7303 164.3384 44.9766 -77.6366 -58.1398 59.4684 -176.5508 55.4947 173.1029 -62.9163 178.8335 -63.5583 60.4225 71.0769 -50.2988 -169.3487 -35.9425 -157.3183 83.6318 -160.7704 77.8539 -41.196 -118.0106 -4.9283 117.2598 -0.8299 112.2524 -125.5595 121.2445 -125.6731 -3.4851 -173.4695 66.9679 -53.7241 74.6198 -44.9428 -165.6348 -48.039 -167.6016 71.7064 -176.2588 64.6543 -55.9339 -63.5417 177.3715 56.7833 60.7248 -58.362 -178.9502 1.0269 122.5566 -118.0259 119.9366 -118.5337 0.8838 -120.4679 1.0618 120.4793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 59077 LenC2= 11358 LenP2D= 35747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.21D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00221 0.00274 0.00366 0.00409 0.00631 0.00890 0.01079 0.01524 0.01751 0.02261 0.02495 0.02768 0.02855 0.03044 0.03745 0.04287 0.04393 0.04445 0.04735 0.05100 0.05186 0.05309 0.05428 0.05506 0.05532 0.05682 0.05686 0.05724 0.05759 0.05765 0.05955 0.06129 0.06613 0.06736 0.06983 0.07294 0.07414 0.08157 0.09140 0.09910 0.10080 0.10135 0.10336 0.10673 0.10681 0.11598 0.11813 0.12361 0.13459 0.15551 0.15702 0.15808 0.15866 0.15892 0.15968 0.15997 0.16001 0.16002 0.16009 0.16018 0.16026 0.16077 0.16119 0.16284 0.16431 0.17012 0.17237 0.19517 0.21422 0.22283 0.23127 0.23566 0.24150 0.24588 0.24934 0.25680 0.25993 0.26945 0.27481 0.28675 0.29272 0.29696 0.30468 0.31632 0.33036 0.33533 0.33632 0.33659 0.33667 0.33684 0.33707 0.33786 0.33818 0.33865 0.33877 0.33978 0.33985 0.34018 0.34057 0.34112 0.34171 0.34223 0.34259 0.34288 0.34388 0.34429 0.35709 0.37507 0.38620 0.40250 0.41938 0.43943 0.47168 RFO step: Lambda=-1.62557518D-08. 1 2 0.00118091 0.00000077 0.00000044 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.88672 3.22425 3.30272 3.27400 2.84680 2.79586 2.79878 2.94712 2.94773 2.97107 2.89204 2.98615 2.94029 2.93589 2.08490 2.99568 2.93026 2.92520 2.09081 2.08417 2.08868 2.96443 2.08921 2.09142 2.08394 2.08948 2.08500 2.09331 2.09015 2.08459 2.08330 2.09143 2.08865 2.09069 2.08780 2.07965 2.08733 2.08940 2.07871 2.08616 2.08914 1.99636 2.02919 2.08818 1.86202 1.75149 1.69237 2.11313 2.07440 2.05044 1.75515 1.84359 2.01380 1.76841 2.05884 1.98990 1.78324 1.93735 1.95363 1.75617 2.02621 1.98890 1.76477 1.90950 2.00113 1.97322 1.92940 1.88621 1.88046 1.94858 1.88229 1.83420 1.95778 1.95983 1.65724 1.96311 1.96671 1.99419 1.97138 1.90318 1.81999 1.91084 1.94880 1.94834 1.96783 1.86879 1.78671 1.97965 1.91408 1.97688 1.93450 1.87202 1.93917 1.93998 1.92663 1.88836 1.89182 1.87588 1.93495 1.96373 1.90245 1.87917 1.88970 1.89200 1.91036 1.93434 1.96679 1.88933 1.87727 1.88332 1.83045 1.92902 1.93431 1.92354 1.92781 1.91732 1.82925 1.92609 1.92856 1.92787 1.92375 1.92632 -3.07592 -0.80663 0.94868 0.58978 -1.66065 2.82415 0.91435 3.11228 -1.27821 2.37860 -1.89915 0.26178 -2.87401 1.33642 -0.79349 -3.04435 1.16314 -0.97227 1.46672 -0.61318 -2.74743 -2.98311 1.22017 -0.91408 -0.76826 -2.84816 1.30078 0.96708 -1.10683 3.01639 -0.92611 -3.00002 1.12320 -3.11094 1.09834 -1.06163 -1.31272 2.88353 0.81711 0.51090 -1.57603 2.64073 2.74118 0.65425 -1.41217 1.00784 -1.09610 3.10718 -1.06543 3.11382 1.03392 -3.13669 1.04256 -1.03735 0.61059 -1.47502 2.68630 -1.24898 2.94859 0.82672 2.79025 0.70463 -1.41724 -0.98251 1.06625 -3.02801 1.01456 3.06332 -1.03094 -3.11327 -1.06451 1.12442 1.16782 -0.96838 -3.06075 -0.70954 -2.84575 1.34507 -2.89050 1.25648 -0.83589 -2.02881 0.00493 2.13785 0.01058 2.04433 -2.10594 2.12775 -2.12170 0.01122 3.03311 0.92760 -1.17163 1.08108 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0.00009 0.00025 0.00025 0.00025 0.00026 0.00026 0.00026 0.00020 0.00020 0.00020 -0.00010 -0.00010 -0.00009 -0.00010 -0.00011 -0.00009 -0.00008 -0.00008 -0.00007 -0.00008 0.00001 0.00002 0.00007 0.00021 0.00002 -0.00002 -0.00013 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00010 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00011 -0.00008 -0.00003 0.00007 -0.00013 0.00005 0.00002 -0.00007 0.00008 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00002 -0.00005 -0.00011 -0.00005 0.00005 0.00004 0.00011 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00006 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00007 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00010 -0.00004 0.00000 0.00006 -0.00006 -0.00001 0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00152 0.00156 0.00159 -0.00061 -0.00076 -0.00065 -0.00080 -0.00078 -0.00072 -0.00039 -0.00042 -0.00039 -0.00152 -0.00154 -0.00150 -0.00056 -0.00053 -0.00053 -0.00007 0.00006 -0.00013 -0.00010 0.00003 -0.00016 -0.00009 0.00004 -0.00015 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 0.00006 0.00012 0.00008 0.00008 0.00013 0.00010 0.00008 0.00014 0.00010 0.00069 0.00074 0.00078 0.00067 0.00072 0.00075 0.00069 0.00074 0.00077 0.00004 0.00006 0.00010 0.00003 0.00005 0.00008 0.00006 0.00008 0.00011 0.00003 0.00000 0.00007 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00007 0.00003 0.00004 0.00002 0.00003 0.00004 0.00003 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00010 0.00002 -0.00006 0.00008 0.00002 -0.00006 0.00008 0.00006 0.00013 0.00011 0.00008 0.00015 0.00013 0.00004 0.00010 0.00009 -0.00020 -0.00020 -0.00019 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00017 -0.00007 -0.00010 -0.00009 -0.00013 -0.00016 -0.00015 -0.00013 -0.00016 -0.00015 3.88664 3.22427 3.30274 3.27407 2.84701 2.79589 2.79876 2.94700 2.94778 2.97109 2.89205 2.98617 2.94028 2.93590 2.08489 2.99558 2.93029 2.92525 2.09081 2.08416 2.08868 2.96445 2.08921 2.09141 2.08394 2.08947 2.08499 2.09332 2.09014 2.08459 2.08330 2.09142 2.08864 2.09068 2.08780 2.07964 2.08734 2.08939 2.07870 2.08617 2.08913 1.99647 2.02911 2.08814 1.86209 1.75136 1.69243 2.11316 2.07433 2.05052 1.75518 1.84359 2.01377 1.76837 2.05885 1.98991 1.78324 1.93734 1.95363 1.75619 2.02623 1.98889 1.76476 1.90951 2.00112 1.97320 1.92946 1.88619 1.88041 1.94847 1.88225 1.83425 1.95782 1.95993 1.65722 1.96308 1.96668 1.99420 1.97141 1.90320 1.81999 1.91080 1.94884 1.94831 1.96782 1.86882 1.78669 1.97964 1.91410 1.97689 1.93450 1.87203 1.93919 1.93995 1.92662 1.88833 1.89187 1.87587 1.93491 1.96374 1.90243 1.87914 1.88977 1.89202 1.91038 1.93429 1.96679 1.88934 1.87726 1.88335 1.83040 1.92913 1.93427 1.92354 1.92786 1.91726 1.82924 1.92615 1.92857 1.92783 1.92377 1.92630 -3.07440 -0.80507 0.95026 0.58917 -1.66141 2.82349 0.91355 3.11150 -1.27893 2.37821 -1.89957 0.26139 -2.87553 1.33488 -0.79499 -3.04490 1.16261 -0.97280 1.46665 -0.61313 -2.74756 -2.98321 1.22020 -0.91424 -0.76835 -2.84812 1.30062 0.96703 -1.10687 3.01636 -0.92616 -3.00007 1.12316 -3.11099 1.09829 -1.06167 -1.31266 2.88365 0.81719 0.51098 -1.57590 2.64083 2.74126 0.65438 -1.41207 1.00853 -1.09536 3.10796 -1.06476 3.11454 1.03467 -3.13600 1.04330 -1.03657 0.61063 -1.47496 2.68639 -1.24896 2.94864 0.82681 2.79030 0.70471 -1.41712 -0.98248 1.06625 -3.02794 1.01458 3.06332 -1.03088 -3.11324 -1.06451 1.12448 1.16785 -0.96834 -3.06073 -0.70951 -2.84570 1.34509 -2.89050 1.25649 -0.83589 -2.02878 0.00488 2.13795 0.01060 2.04426 -2.10586 2.12777 -2.12176 0.01131 3.03317 0.92773 -1.17152 1.08117 -1.02427 -3.12353 -1.06026 3.11749 1.01823 3.09542 1.01281 -1.09972 -1.20702 2.99356 0.88103 0.96089 -1.12171 3.04895 0.11820 2.25626 -1.92182 2.17954 -1.96559 0.13951 -1.99909 0.13897 2.24407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.006627 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.673399e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 4 5 9 16 17 9 10 11 13 8 10 12 18 9 14 15 19 20 21 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.0568 1.7062 1.7477 1.7325 1.5065 1.4795 1.481 1.5595 1.5599 1.5722 1.5304 1.5802 1.5559 1.5536 1.1033 1.5852 1.5506 1.548 1.1064 1.1029 1.1053 1.5687 1.1056 1.1067 1.1028 1.1057 1.1033 1.1077 1.1061 1.1031 1.1024 1.1067 1.1053 1.1063 1.1048 1.1005 1.1046 1.1057 1.1 1.1039 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 2 9 9 9 10 10 11 8 8 8 10 10 12 7 7 7 9 9 14 3 3 3 6 6 8 6 6 6 7 7 20 6 6 6 12 12 22 7 7 7 11 11 24 6 6 6 26 26 27 8 8 8 29 29 30 8 8 8 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 2 2 2 2 2 2 3 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 9 16 17 10 11 13 11 13 13 10 12 18 12 18 18 9 14 15 14 15 15 6 8 19 8 19 19 7 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.3831 116.2643 119.6437 106.6857 100.353 96.9659 121.0736 118.8544 117.4817 100.5628 105.6299 115.3821 101.3222 117.9626 114.0127 102.1724 111.0019 111.9349 100.6212 116.0934 113.9556 101.1137 109.4066 114.6562 113.057 110.5464 108.072 107.7424 111.6455 107.8474 105.0918 112.1723 112.2899 94.9527 112.4776 112.6841 114.2586 112.9519 109.0441 104.2777 109.4829 111.6579 111.6318 112.7482 107.0739 102.3707 113.4259 109.6686 113.2671 110.8388 107.259 111.1063 111.1524 110.3875 108.1952 108.3931 107.4802 110.8645 112.5137 109.0022 107.6685 108.2717 108.4035 109.4556 110.8298 112.689 108.2505 107.5595 107.9065 104.8772 110.5248 110.8279 110.2109 110.4552 109.8546 104.8082 110.3571 110.4985 110.459 110.2227 110.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 10 10 10 11 11 11 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 11 11 11 10 10 10 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 10 10 10 18 18 18 7 7 7 14 14 14 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 9 9 9 14 14 14 6 6 6 22 22 22 23 23 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 3 3 3 4 4 4 5 5 5 9 9 9 16 16 16 17 17 17 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 9 9 9 16 16 16 17 17 17 6 8 19 35 36 37 38 39 40 3 8 19 3 8 19 3 8 19 7 20 21 7 20 21 7 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 9 14 15 9 14 15 9 14 15 6 20 21 6 20 21 6 20 21 11 24 25 11 24 25 11 24 25 3 6 19 3 6 19 3 6 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 24 25 7 24 25 7 24 -176.2372 -46.2164 54.3552 33.7917 -95.1484 161.8117 52.3882 178.3207 -73.2361 136.2837 -108.8134 14.9989 -164.6688 76.5711 -45.4636 -174.4283 66.6429 -55.707 84.0369 -35.1329 -157.4164 -170.9198 69.9104 -52.3731 -44.0178 -163.1876 74.5289 55.4098 -63.4165 172.8265 -53.0622 -171.8885 64.3544 -178.2435 62.9302 -60.8268 -75.2136 165.2139 46.8168 29.2726 -90.2999 151.303 157.0581 37.4856 -80.9115 57.7449 -62.8017 178.0286 -61.0445 178.4089 59.2392 -179.7193 59.7342 -59.4356 34.9843 -84.5126 153.9134 -71.5614 168.9417 47.3676 159.8693 40.3724 -81.2017 -56.2938 61.0916 -173.4923 58.13 175.5155 -59.0684 -178.3773 -60.9919 64.4243 66.9114 -55.4843 -175.3682 -40.6536 -163.0493 77.0668 -165.6134 71.9909 -47.893 -116.2421 0.2827 122.49 0.6064 117.1312 -120.6615 121.9108 -121.5644 0.643 173.7843 53.1478 -67.1297 61.9415 -58.695 -178.9725 -60.7506 178.6129 58.3354 177.3658 58.041 -62.998 -69.1468 171.5284 50.4894 55.0654 -64.2593 174.7017 6.7768 129.2803 -110.1071 124.8858 -112.6107 8.0019 -114.5322 7.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:14,15,13,16,17,12,11,10,7,9,8,6,4,5,3,2,1/E:(1,2)(4,5)(13,14)/CRV:16.4,17.1/rA:40S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s6s8;s6s7;s6;s7s11;s6;s8;s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.896879 0.000000 2.931264 1.625843 0.000000 3.037451 1.660239 2.619420 0.000000 3.062587 1.651722 2.565325 2.486463 0.000000 5.235850 3.857448 2.414043 4.061370 4.509534 0.000000 6.305290 4.845845 3.461460 5.410039 4.790092 2.280539 0.000000 5.143194 3.564950 2.500940 4.228076 3.251681 2.491676 1.573452 0.000000 4.289287 2.631946 1.461477 2.993627 2.975284 1.571217 2.433727 1.578445 0.000000 5.806128 4.628758 3.025409 5.256636 5.085585 1.556832 1.554668 2.424322 2.424379 0.000000 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2.422406 0.000000 7.549231 5.806459 4.383292 5.988444 5.827933 2.479766 1.553608 2.582730 3.010370 2.392848 1.568708 0.000000 5.251932 4.063687 2.875907 3.997531 5.205838 1.530403 3.773007 3.900520 2.611607 2.648407 2.602366 3.853028 0.000000 5.094697 3.818636 2.748388 5.044579 3.436695 3.607641 2.555349 1.550626 2.615889 3.146460 4.405612 3.929471 4.807943 0.000000 6.322402 4.450635 3.662278 4.872388 3.635748 3.616263 2.633261 1.547950 2.575192 3.828710 3.537812 3.010430 5.005895 2.507946 0.000000 3.532407 2.781940 3.666379 1.479507 4.001199 4.749319 6.624102 5.707102 4.229771 6.048198 5.617249 6.845961 4.095982 6.246262 6.196140 0.000000 3.720510 2.750156 4.045347 3.213591 1.481050 6.055486 6.495773 4.943397 4.564366 6.765892 6.814897 7.184263 6.516861 4.752895 4.764335 4.460167 0.000000 7.258275 5.829323 4.306891 6.621195 5.713336 3.348067 1.103279 2.239816 3.425892 2.268969 3.438310 2.241169 4.767166 2.682088 3.089601 7.628455 7.102493 0.000000 4.772310 2.775542 2.124909 2.648503 2.896615 2.226819 3.239041 2.251145 1.106410 3.379935 2.685397 3.407656 3.023087 3.375938 2.583535 3.757108 4.156483 4.237893 0.000000 5.402170 4.427815 2.747417 5.370564 5.095496 2.228240 2.246638 2.716906 2.670555 1.102894 3.430878 3.416590 2.982833 2.867118 4.250044 6.021397 6.561520 2.692244 3.761431 0.000000 6.923596 5.741116 4.054680 6.275761 6.376537 2.232634 2.232451 3.453835 3.413926 1.105283 2.705883 2.633966 2.972102 4.155028 4.733959 6.797914 7.853625 2.694205 4.308032 1.798205 0.000000 7.561328 5.942767 4.628524 5.681853 6.472607 2.203091 3.236512 4.007733 3.455998 2.914157 1.105563 2.227507 2.702034 5.383884 4.624911 6.082127 7.795974 4.132800 3.645150 3.935465 2.788872 0.000000 6.895722 5.016032 4.016846 4.563515 5.221631 2.231839 3.171339 3.255142 2.638826 3.374536 1.106734 2.242404 3.055489 4.774319 3.417167 5.236910 6.419187 4.185443 2.351304 4.291009 3.791408 1.779219 0.000000 8.038817 6.169282 4.931146 6.249363 5.903146 3.320304 2.234296 2.837919 3.474230 3.393521 2.245809 1.102773 4.707798 4.210879 2.657088 7.228643 7.145084 2.713516 3.612885 4.342649 3.724069 2.949619 2.436392 0.000000 8.420814 6.773888 5.261168 6.974192 6.885999 3.161248 2.189213 3.540190 3.983798 2.757786 2.217545 1.105704 4.351787 4.724560 4.027574 7.729644 8.264439 2.515440 4.453763 3.792936 2.545506 2.373973 3.022790 1.778265 0.000000 4.451969 3.633235 2.534896 3.863706 5.009698 2.185308 4.207848 4.163256 2.870035 2.942033 3.559581 4.629702 1.103335 4.736465 5.412777 3.859625 6.291474 5.109946 3.417253 2.854448 3.358751 3.754736 4.020312 5.504830 5.147890 0.000000 5.295794 4.008445 3.218712 3.470916 5.145245 2.189221 4.472440 4.372939 2.911155 3.590959 2.870323 4.329353 1.107734 5.395802 5.222823 3.389154 6.314669 5.536374 2.908169 3.984876 3.966236 2.951966 2.923479 5.013253 4.922780 1.791005 0.000000 6.212370 5.150620 3.904727 5.053980 6.297453 2.178275 4.171807 4.652744 3.557854 2.918785 2.855486 4.062537 1.106061 5.583979 5.776413 5.004274 7.620938 5.079390 4.002440 3.351205 2.814473 2.524567 3.475854 5.007557 4.288086 1.791884 1.785077 0.000000 4.464411 3.251436 2.687096 4.588543 2.574539 4.181110 3.525937 2.199944 2.889916 4.021912 5.047384 4.765774 5.223811 1.103119 2.760451 5.873512 3.770381 3.755176 3.410877 3.674888 5.085771 6.071308 5.229057 4.940579 5.659211 5.047851 5.657905 6.128188 0.000000 4.825905 3.892948 2.647154 5.272821 3.940820 3.569985 2.770717 2.220119 2.889261 2.849368 4.634634 4.274008 4.569742 1.102436 3.495165 6.298212 5.286212 2.850358 3.845321 2.214993 3.781614 5.484007 5.179042 4.790249 4.926013 4.312075 5.311379 5.264821 1.780573 0.000000 6.091570 4.869092 3.852377 6.069278 4.267083 4.426721 2.835201 2.178730 3.561589 3.743918 4.989446 4.179875 5.737064 1.106735 2.713221 7.316220 5.449780 2.542760 4.256389 3.541198 4.617608 5.952705 5.385196 4.310180 4.856152 5.734529 6.359417 6.424963 1.790886 1.791820 0.000000 5.843700 4.001054 3.636934 4.449818 2.841455 4.221068 3.573645 2.181165 2.881182 4.583568 4.347445 4.052453 5.450287 2.691807 1.105265 5.876784 3.789793 4.027816 2.677020 4.832223 5.579065 5.449647 4.076400 3.712510 5.099722 5.725364 5.548077 6.346732 2.478767 3.731136 2.987476 0.000000 7.191987 5.418831 4.574081 5.955165 4.490256 4.416705 2.884896 2.199567 3.542269 4.313118 4.207342 3.286537 5.887439 2.790379 1.106343 7.292339 5.527264 2.949829 3.673498 4.724526 5.112409 5.232620 4.199250 2.765317 4.128032 6.297782 6.198960 6.565889 3.167846 3.801907 2.532818 1.792065 0.000000 6.834787 4.842872 4.097515 4.877858 4.150043 3.572741 2.950700 2.221737 2.778574 4.079586 3.082258 2.736120 4.896812 3.497444 1.104817 6.112125 5.204728 3.573991 2.472745 4.716928 4.865580 4.115233 2.700581 2.162461 3.767412 5.494368 4.950114 5.601879 3.763539 4.390125 3.763384 1.782987 1.787805 0.000000 4.495282 3.661059 4.578563 2.058185 4.582336 5.414580 7.287005 6.361066 4.910599 6.821614 6.040240 7.323710 4.788295 7.031709 6.642120 1.100503 4.829972 8.323167 4.238825 6.915613 7.543465 6.459206 5.485930 7.596361 8.216916 4.732017 3.910151 5.630848 6.639063 7.195179 8.064785 6.287462 7.744523 6.410711 0.000000 3.922743 3.165913 3.544149 2.134237 4.566284 4.173705 6.257630 5.582395 4.015886 5.489594 5.071749 6.407896 3.251594 6.229088 6.253833 1.104568 5.279905 7.288878 3.700426 5.510221 6.111082 5.382718 4.819524 6.917622 7.189400 3.036990 2.513990 4.052069 6.042263 6.166210 7.311891 6.125863 7.341335 6.123461 1.808615 0.000000 2.976325 2.927316 4.054371 2.138860 4.257906 5.492506 7.303081 6.335416 4.920122 6.646533 6.524475 7.691901 4.780170 6.642373 6.910420 1.105665 4.537682 8.250152 4.587579 6.449865 7.410782 6.997554 6.234274 8.120240 8.568512 4.312070 4.216022 5.667921 6.172600 6.589524 7.724415 6.510298 7.980777 6.956689 1.812203 1.808907 0.000000 4.689539 3.648205 4.685523 4.136242 2.058226 6.537693 6.631789 5.051816 4.990651 7.133804 7.149089 7.314156 7.198860 4.794703 4.601069 5.460796 1.100003 7.124447 4.584314 6.977656 8.232100 8.187665 6.732375 7.135099 8.396151 7.058011 7.045242 8.287661 3.788962 5.485159 5.292714 3.527562 5.195072 5.095429 5.768217 6.246601 5.613624 0.000000 4.087235 3.045039 4.453222 2.875718 2.133013 6.259946 6.963276 5.455400 4.854749 7.184325 6.905929 7.452336 6.579449 5.528289 5.185324 3.996113 1.103948 7.680235 4.231238 7.088808 8.237019 7.827150 6.366159 7.377911 8.545762 6.433228 6.193150 7.676160 4.637525 6.073650 6.277063 4.245997 6.036404 5.408791 4.137923 4.929450 4.141140 1.810421 0.000000 3.253805 2.959355 4.395799 3.688760 2.135984 6.644885 7.132331 5.611801 5.204480 7.260230 7.575580 7.960906 6.980433 5.184760 5.629097 4.725502 1.105525 7.691801 4.946424 6.900506 8.342497 8.528420 7.272234 8.015739 9.012615 6.588562 6.835135 8.078926 4.147302 5.546634 5.892196 4.691209 6.354634 6.164101 5.191502 5.569964 4.540180 1.809121 1.813980 0.000000 0.6135146 0.2721407 0.2389691 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= 226 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 59077 LenC2= 11243 LenP2D= 35136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.27D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1434.45278915795 -1434.56245030924 -0.109661151288 -1434.91652148456 -0.354071175321 -1434.92199328141 -0.005471796850 -1434.94108256796 -0.019089286555 -1434.94193030268 -0.000847734714 -1434.94197732175 -0.000047019070 -1434.94198508156 -0.000007759812 -1434.94237472374 -0.000389642180 -1434.94237543587 -0.000000712133 -1434.94237532647 0.000000109400 -1434.94237568814 -0.000000361671 -1434.94237570122 -0.000000013078 -1434.94237570194 -0.000000000722 -1434.94237570201 -0.000000000065 -1434.94237570200 0.000000000005 -1434.94237570 16 1.430636078242e+03 -6.882412318945e+03 2.265744400362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06031851e-01 -5.31079237e-02 -1.14260813e+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 36 37 38 39 40 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.060984422 -0.020638465 0.057188023 -0.010218047 0.008612740 -0.008778993 -0.025778850 -0.005506155 0.010444445 0.000200259 -0.004591562 -0.027405866 -0.007542215 0.023503513 -0.006628888 -0.002663225 0.002285984 -0.004899460 -0.000137250 -0.004419926 0.000074591 -0.006098879 0.000329091 -0.006551852 -0.027223986 -0.004462192 0.008230174 0.003264615 0.004782874 -0.004384530 0.001313546 -0.001647497 0.002856450 -0.005719097 0.006344110 -0.000679151 0.006019856 -0.004298714 0.006555658 0.006576547 -0.000492444 0.007560841 0.002686297 0.004634010 -0.003691470 0.002601926 -0.013142569 -0.019937190 0.000963299 0.022064380 -0.009104390 -0.001265076 0.004922334 0.001679877 0.001315711 0.000428871 0.001285224 0.002572574 0.000771591 0.001464650 -0.006150553 -0.004041448 -0.001411111 -0.001695545 -0.003190570 0.001841776 0.003953076 -0.000736547 -0.004229516 -0.002002907 0.001500738 -0.000654287 -0.002819604 -0.000413837 0.001877107 0.001458904 -0.000281954 0.001100268 0.002792800 -0.003944481 -0.007063781 -0.005983865 -0.003182943 0.000312963 0.002410763 -0.000185714 -0.001443261 0.000484840 -0.000025792 0.002677105 -0.006922405 0.005501968 0.000130206 0.003081716 -0.000626953 0.000409738 -0.004202228 0.006502055 0.001433256 -0.000967816 -0.002036766 -0.005146797 0.001267369 -0.006659409 0.000527963 -0.001321285 -0.004151883 0.003617041 0.002002810 -0.001130897 0.003298115 0.006391226 0.001951521 -0.002363711 0.003340056 -0.002572341 -0.002368627 0.003030220 -0.001754721 0.002177410 0.060984422 0.010433963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1434.97592673130 -1434.97593333475 -0.000006603445 -1434.97593318950 0.000000145244 -1434.97593339359 -0.000000204082 -1434.97593339773 -0.000000004141 -1434.97593339873 -0.000000001005 -1434.97593339877 -0.000000000042 -1434.97593339882 -0.000000000048 -1434.97593340 8 1.429279356475e+03 -6.765320659075e+03 2.208205545061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.061342 -76.509863 -18.799883 -18.799172 -18.793598 -9.953959 -9.953743 -9.952698 -9.910514 -9.909246 -9.894831 -9.892085 -9.887597 -9.883373 -9.879362 -9.876178 -9.868140 -7.662047 -6.478849 -5.688769 -5.674524 -5.674233 -4.695353 -4.695006 -4.694594 -0.978014 -0.932617 -0.931023 -0.795350 -0.707272 -0.696879 -0.668261 -0.642498 -0.637730 -0.631803 -0.615099 -0.601587 -0.575979 -0.536246 -0.512322 -0.483221 -0.473089 -0.460981 -0.459274 -0.431989 -0.419947 -0.414861 -0.409376 -0.403361 -0.395696 -0.389636 -0.380187 -0.369532 -0.368379 -0.357134 -0.347548 -0.331823 -0.328680 -0.326855 -0.314710 -0.311040 -0.301222 -0.298115 -0.295063 -0.290735 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74114 1.22722 0.97891 1.00896 1.08409 0.91769 1.79480 1.80374 1.79452 0.21226 0.21112 0.21246 0.64248 0.75130 0.63669 0.65396 0.90336 0.66010 0.74235 1.22716 0.95589 1.02467 1.04514 0.43231 1.82955 1.82786 1.82879 0.16482 0.16627 0.16459 0.55909 0.52549 0.55911 0.37134 0.34877 0.31660 1.13247 0.85926 0.94109 0.96780 0.94614 1.28895 1.15637 0.26778 0.52129 0.41765 1.13247 0.85935 0.94177 0.94784 1.28813 1.01239 1.08630 0.49997 0.27953 0.43291 1.13246 0.85935 0.94117 0.95515 1.09046 1.06396 1.23683 0.36150 0.38208 0.46477 1.17440 0.81392 0.72597 0.48803 0.85102 0.86584 0.84790 -0.05349 -0.06735 -0.07788 1.17439 0.81402 0.72478 0.59156 0.86021 0.87795 0.85690 0.07826 0.13527 0.09837 1.17442 0.81396 0.72777 0.48570 0.84557 0.84292 0.86592 0.00509 -0.05594 -0.11116 1.17458 0.81375 0.74259 0.66987 0.75320 0.90540 0.84278 0.02648 0.08192 0.17713 1.17432 0.81410 0.72153 0.66098 0.90429 0.85777 0.89135 0.29150 0.15752 0.14784 1.17433 0.81416 0.72090 0.65282 0.87203 0.88593 0.88710 0.17236 0.18585 0.17391 1.17431 0.81418 0.72164 0.64106 0.89514 0.86870 0.88821 0.18138 0.12746 0.15459 1.17422 0.81427 0.72162 0.73805 0.92155 0.87470 0.92391 0.23896 0.17455 0.24211 1.17424 0.81422 0.72339 0.72107 0.92271 0.89708 0.88861 0.22528 0.20154 0.19161 1.17425 0.81422 0.72359 0.73210 0.92770 0.89957 0.88225 0.25140 0.21652 0.17992 1.17438 0.81439 0.74922 0.67864 0.95372 0.68933 0.98082 0.18602 0.05432 0.20696 1.17438 0.81440 0.75039 0.67063 0.75651 0.93656 0.92974 0.09075 0.18344 0.16883 0.51884 0.24002 0.51695 0.22039 0.51438 0.23175 0.51485 0.25638 0.51512 0.25263 0.51547 0.26987 0.51729 0.26367 0.51571 0.26520 0.50820 0.24557 0.51128 0.28662 0.51049 0.27582 0.50926 0.24428 0.51244 0.25288 0.51150 0.28892 0.50896 0.24971 0.51078 0.27781 0.51423 0.27018 0.51182 0.24778 0.51353 0.24922 0.50707 0.24667 0.51174 0.24715 0.51109 0.24688 0.50906 0.25084 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 36 37 38 39 40 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.234804 0.910204 -0.498805 -0.480654 -0.487738 0.431635 -0.211712 0.405769 -0.187700 -0.621195 -0.539381 -0.466671 -0.823934 -0.759752 -0.801508 -0.487790 -0.475641 0.241135 0.262656 0.253863 0.228769 0.232254 0.214654 0.219032 0.219088 0.246237 0.202103 0.213690 0.246456 0.234673 0.199580 0.241330 0.211412 0.215586 0.240400 0.237250 0.246261 0.241117 0.242024 0.240105 0.00000 -4.03978454e-01 -1.16977445e-01 -1.28062274e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0268 -0.2973 -3.2550 3.4261 -115.7116 -111.6505 -124.6341 2.3072 -11.2133 2.0448 1.6204 5.6816 -7.3020 2.3072 -11.2133 2.0448 -114.4954 17.3387 -46.8463 -16.6339 20.3566 -48.2090 -46.9976 9.7905 -25.7980 4.1697 -4330.8709 -1630.3141 -926.9623 219.6548 -228.4215 113.4259 32.2358 -110.5811 23.2232 -908.7056 -903.2343 -428.2231 10.5895 -78.9359 44.8247 0 -1434.9759334 5.656E-9 1.152E-5 1.2047563,4.2241034,-5.4288597,1.7153193,-8.3368329,1.5202709 C01 [X(C12H23O3P1S1)] -0.4039785 -0.1169774 -1.2806227 @ -0.000006343 -0.000006219 -0.000027497 0.000003259 -0.000035866 0.000024326 0.000023665 0.000018751 0.000034566 0.000006669 -0.000009661 -0.000013619 0.000010832 0.000021901 -0.000018428 0.000020084 0.000008900 0.000005600 -0.000003629 -0.000000774 0.000006491 0.000013122 -0.000016756 -0.000009518 -0.000053509 -0.000005406 -0.000041172 0.000000782 0.000003354 0.000012758 -0.000002409 0.000002396 -0.000006378 -0.000011059 0.000006056 0.000009970 -0.000005037 -0.000004545 0.000004335 0.000000406 0.000012722 0.000017796 0.000003711 0.000013033 -0.000001099 -0.000005377 0.000013304 -0.000006651 -0.000018916 -0.000007373 0.000009538 0.000004775 -0.000001176 0.000004742 -0.000000489 -0.000001546 0.000002711 0.000000595 -0.000004554 -0.000001154 0.000005734 -0.000001623 0.000003023 -0.000004715 0.000005259 0.000006758 -0.000009072 0.000004741 0.000008069 0.000000205 0.000004422 0.000012319 0.000002722 0.000002929 0.000005381 -0.000002042 -0.000002942 -0.000005886 0.000003559 0.000004605 0.000000221 0.000001555 0.000002413 -0.000011263 0.000005943 -0.000007195 0.000001541 0.000012730 -0.000003209 -0.000002017 0.000006992 -0.000009402 0.000005547 -0.000003655 -0.000000822 0.000003703 0.000003437 -0.000002041 0.000008669 -0.000000056 0.000005570 0.000009423 -0.000007550 -0.000001770 -0.000011457 0.000000271 -0.000003396 -0.000006739 -0.000004220 -0.000004994 -0.000014621 0.000002631 0.000000944 -0.000003844 0.000001004 0.000001814 -0.000006043 0.000003394 -0.000001842 -0.000010103 255.16536099999985 AuxInfo=1/0/N:14,15,13,16,17,12,11,10,7,9,8,6,4,5,3,2,1/E:(1,2)(4,5)(13,14)/CRV:16.4,17.1/rA:40S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s6s8;s6s7;s6;s7s11;s6;s8;s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000205683 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.16536099999985 0 1 AuxInfo=1/0/N:14,15,13,16,17,12,11,10,7,9,8,6,4,5,3,2,1/E:(1,2)(4,5)(13,14)/CRV:16.4,17.1/rA:40S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s6s8;s6s7;s6;s7s11;s6;s8;s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1919.inp" -scrdir="/scratch/" chk=000205683-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 000205683 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000434 0.000103 0.093202 0.021871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.8598638253 232 524 232 75 75 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 40 40 40 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 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:14,15,13,16,17,12,11,10,7,9,8,6,4,5,3,2,1/E:(1,2)(4,5)(13,14)/CRV:16.4,17.1/rA:40S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s6s8;s6s7;s6;s7s11;s6;s8;s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056762 0.000000 3.168419 1.706202 0.000000 3.235143 1.747723 2.770927 0.000000 3.279764 1.732526 2.641069 2.605884 0.000000 5.488234 3.958887 2.476594 4.154402 4.638857 0.000000 6.598725 5.044304 3.502212 5.666160 5.069145 2.296344 0.000000 5.504670 3.811470 2.558163 4.536077 3.547225 2.496515 1.580204 0.000000 4.594109 2.798900 1.506461 3.223628 3.133543 1.559549 2.444537 1.585245 0.000000 6.019804 4.737930 3.043683 5.375933 5.286628 1.559872 1.555933 2.440250 2.399434 0.000000 6.865335 5.127158 3.821772 4.984922 5.482072 1.572221 2.432857 2.963671 2.495054 2.422405 0.000000 7.549231 5.806459 4.383292 5.988444 5.827933 2.479767 1.553609 2.582730 3.010371 2.392848 1.568708 0.000000 5.251931 4.063686 2.875907 3.997531 5.205838 1.530403 3.773007 3.900520 2.611607 2.648407 2.602366 3.853029 0.000000 5.094697 3.818636 2.748388 5.044579 3.436695 3.607641 2.555348 1.550627 2.615889 3.146461 4.405611 3.929472 4.807943 0.000000 6.322402 4.450634 3.662278 4.872388 3.635748 3.616263 2.633261 1.547950 2.575192 3.828710 3.537812 3.010430 5.005896 2.507946 0.000000 3.532406 2.781940 3.666379 1.479507 4.001200 4.749318 6.624101 5.707102 4.229770 6.048198 5.617249 6.845961 4.095981 6.246262 6.196140 0.000000 3.720510 2.750156 4.045348 3.213591 1.481050 6.055486 6.495773 4.943397 4.564367 6.765892 6.814897 7.184263 6.516861 4.752896 4.764335 4.460167 0.000000 7.258275 5.829322 4.306890 6.621195 5.713336 3.348068 1.103280 2.239817 3.425892 2.268970 3.438310 2.241169 4.767167 2.682088 3.089601 7.628455 7.102494 0.000000 4.772309 2.775541 2.124909 2.648502 2.896614 2.226819 3.239042 2.251145 1.106410 3.379935 2.685397 3.407656 3.023087 3.375939 2.583536 3.757107 4.156483 4.237894 0.000000 5.402170 4.427815 2.747417 5.370563 5.095496 2.228240 2.246638 2.716906 2.670555 1.102894 3.430878 3.416591 2.982834 2.867118 4.250044 6.021396 6.561520 2.692245 3.761431 0.000000 6.923595 5.741116 4.054679 6.275761 6.376536 2.232634 2.232451 3.453835 3.413925 1.105283 2.705884 2.633966 2.972103 4.155028 4.733959 6.797914 7.853625 2.694205 4.308033 1.798205 0.000000 7.561327 5.942766 4.628523 5.681853 6.472607 2.203091 3.236511 4.007732 3.455998 2.914156 1.105564 2.227507 2.702033 5.383884 4.624911 6.082126 7.795974 4.132801 3.645151 3.935465 2.788872 0.000000 6.895721 5.016031 4.016845 4.563515 5.221631 2.231839 3.171339 3.255141 2.638826 3.374535 1.106733 2.242404 3.055489 4.774319 3.417167 5.236910 6.419187 4.185443 2.351304 4.291009 3.791408 1.779219 0.000000 8.038817 6.169282 4.931146 6.249364 5.903146 3.320305 2.234296 2.837919 3.474230 3.393521 2.245809 1.102773 4.707798 4.210879 2.657088 7.228643 7.145084 2.713516 3.612886 4.342649 3.724069 2.949619 2.436393 0.000000 8.420814 6.773888 5.261168 6.974192 6.885999 3.161249 2.189214 3.540190 3.983799 2.757786 2.217546 1.105704 4.351787 4.724560 4.027575 7.729644 8.264439 2.515440 4.453764 3.792937 2.545506 2.373973 3.022791 1.778265 0.000000 4.451968 3.633235 2.534895 3.863706 5.009698 2.185308 4.207848 4.163256 2.870035 2.942033 3.559582 4.629703 1.103336 4.736465 5.412778 3.859624 6.291474 5.109947 3.417253 2.854448 3.358751 3.754736 4.020312 5.504830 5.147890 0.000000 5.295793 4.008445 3.218712 3.470916 5.145245 2.189222 4.472440 4.372939 2.911155 3.590959 2.870324 4.329354 1.107733 5.395803 5.222823 3.389154 6.314669 5.536375 2.908169 3.984876 3.966236 2.951966 2.923479 5.013253 4.922781 1.791005 0.000000 6.212370 5.150620 3.904727 5.053981 6.297453 2.178275 4.171806 4.652743 3.557854 2.918785 2.855486 4.062538 1.106061 5.583979 5.776413 5.004274 7.620939 5.079390 4.002440 3.351205 2.814473 2.524566 3.475854 5.007557 4.288086 1.791885 1.785077 0.000000 4.464411 3.251437 2.687097 4.588543 2.574539 4.181109 3.525937 2.199944 2.889916 4.021912 5.047384 4.765774 5.223812 1.103119 2.760450 5.873512 3.770381 3.755175 3.410877 3.674888 5.085771 6.071308 5.229056 4.940579 5.659211 5.047851 5.657905 6.128188 0.000000 4.825905 3.892948 2.647155 5.272821 3.940821 3.569984 2.770716 2.220119 2.889262 2.849368 4.634633 4.274009 4.569742 1.102436 3.495165 6.298212 5.286212 2.850358 3.845322 2.214993 3.781613 5.484007 5.179042 4.790249 4.926013 4.312076 5.311379 5.264821 1.780574 0.000000 6.091570 4.869092 3.852377 6.069277 4.267082 4.426720 2.835201 2.178730 3.561589 3.743918 4.989445 4.179875 5.737064 1.106735 2.713220 7.316220 5.449781 2.542760 4.256389 3.541198 4.617607 5.952704 5.385195 4.310180 4.856151 5.734529 6.359417 6.424962 1.790886 1.791820 0.000000 5.843700 4.001054 3.636934 4.449817 2.841455 4.221067 3.573645 2.181165 2.881182 4.583567 4.347444 4.052453 5.450287 2.691808 1.105264 5.876784 3.789793 4.027816 2.677020 4.832224 5.579065 5.449647 4.076399 3.712510 5.099722 5.725364 5.548077 6.346731 2.478767 3.731137 2.987476 0.000000 7.191987 5.418831 4.574081 5.955165 4.490256 4.416705 2.884896 2.199567 3.542270 4.313118 4.207342 3.286537 5.887439 2.790379 1.106343 7.292339 5.527264 2.949828 3.673499 4.724526 5.112409 5.232620 4.199250 2.765317 4.128033 6.297783 6.198960 6.565889 3.167846 3.801907 2.532818 1.792066 0.000000 6.834786 4.842872 4.097514 4.877857 4.150043 3.572741 2.950700 2.221737 2.778574 4.079586 3.082258 2.736120 4.896812 3.497444 1.104817 6.112125 5.204728 3.573991 2.472745 4.716928 4.865580 4.115233 2.700581 2.162461 3.767413 5.494369 4.950114 5.601879 3.763539 4.390126 3.763384 1.782986 1.787805 0.000000 4.495282 3.661058 4.578562 2.058185 4.582336 5.414580 7.287004 6.361066 4.910598 6.821613 6.040239 7.323710 4.788294 7.031709 6.642119 1.100503 4.829972 8.323167 4.238824 6.915613 7.543465 6.459206 5.485929 7.596361 8.216916 4.732017 3.910151 5.630848 6.639063 7.195179 8.064784 6.287462 7.744523 6.410711 0.000000 3.922743 3.165913 3.544149 2.134237 4.566284 4.173705 6.257630 5.582395 4.015887 5.489594 5.071749 6.407897 3.251594 6.229088 6.253833 1.104568 5.279905 7.288878 3.700426 5.510221 6.111082 5.382717 4.819524 6.917623 7.189401 3.036990 2.513990 4.052069 6.042264 6.166211 7.311891 6.125863 7.341335 6.123461 1.808615 0.000000 2.976325 2.927316 4.054371 2.138860 4.257906 5.492505 7.303080 6.335416 4.920122 6.646532 6.524475 7.691901 4.780170 6.642373 6.910419 1.105665 4.537682 8.250152 4.587579 6.449865 7.410781 6.997553 6.234273 8.120240 8.568512 4.312069 4.216021 5.667921 6.172601 6.589524 7.724415 6.510298 7.980777 6.956689 1.812202 1.808907 0.000000 4.689539 3.648205 4.685524 4.136241 2.058226 6.537692 6.631789 5.051817 4.990651 7.133804 7.149089 7.314156 7.198860 4.794704 4.601069 5.460796 1.100004 7.124447 4.584314 6.977656 8.232100 8.187665 6.732375 7.135099 8.396151 7.058011 7.045242 8.287662 3.788963 5.485160 5.292715 3.527563 5.195072 5.095429 5.768216 6.246601 5.613624 0.000000 4.087235 3.045040 4.453223 2.875718 2.133014 6.259946 6.963276 5.455401 4.854749 7.184325 6.905929 7.452337 6.579450 5.528290 5.185325 3.996113 1.103948 7.680235 4.231238 7.088809 8.237019 7.827150 6.366159 7.377911 8.545763 6.433229 6.193150 7.676160 4.637526 6.073652 6.277063 4.245998 6.036405 5.408791 4.137922 4.929450 4.141140 1.810421 0.000000 3.253805 2.959355 4.395800 3.688760 2.135984 6.644885 7.132331 5.611801 5.204480 7.260230 7.575580 7.960906 6.980433 5.184760 5.629097 4.725502 1.105525 7.691801 4.946424 6.900506 8.342497 8.528420 7.272234 8.015739 9.012616 6.588562 6.835135 8.078927 4.147302 5.546634 5.892196 4.691210 6.354635 6.164101 5.191502 5.569964 4.540180 1.809122 1.813980 0.000000 C12H23O3PS 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 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:14,15,13,16,17,12,11,10,7,9,8,6,4,5,3,2,1/E:(1,2)(4,5)(13,14)/CRV:16.4,17.1/rA:40S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s6s8;s6s7;s6;s7s11;s6;s8;s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6135146 0.2721407 0.2389691 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= 12246 NPrTT= 59077 LenC2= 11243 LenP2D= 35136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.27D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1434.47982762220 -1434.53490454521 -0.055076923009 -1434.93481884101 -0.399914295798 -1434.94179885783 -0.006980016819 -1434.97271538679 -0.030916528965 -1434.97571196059 -0.002996573800 -1434.97587907495 -0.000167114355 -1434.97592091638 -0.000041841427 -1434.97592497921 -0.000004062838 -1434.97599792368 -0.000072944464 -1434.97599839664 -0.000000472961 -1434.97599858612 -0.000000189480 -1434.97599903040 -0.000000444286 -1434.97599906355 -0.000000033141 -1434.97599906397 -0.000000000429 -1434.97599906420 -0.000000000227 -1434.97599906422 -0.000000000021 -1434.97599906419 0.000000000030 -1434.97599906 18 1.429278915856e+03 -6.765320183957e+03 2.208205405212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606130. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.41D+02 4.80D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.45D+01 2.30D+00. 120 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.41D-01 7.44D-02. 120 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.89D-04 1.79D-03. 61 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.25D-08 8.51D-06. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.75D-12 1.13D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.81D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.394 -3.366 168.056 13.985 -1.731 156.307 327.215 -14.886 268.085 49.861 -12.897 309.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3555.400S 2017-11-15T18:02:39.000+01:00 -88.06137 -76.50987 -18.79988 -18.79919 -18.79357 -9.95396 -9.95374 -9.95270 -9.91051 -9.90927 -9.89484 -9.89208 -9.88760 -9.88336 -9.87935 -9.87619 -9.86815 -7.66207 -6.47885 -5.68880 -5.67455 -5.67426 -4.69535 -4.69501 -4.69460 -0.97801 -0.93262 -0.93101 -0.79534 -0.70727 -0.69688 -0.66826 -0.64250 -0.63772 -0.63180 -0.61510 -0.60159 -0.57598 -0.53625 -0.51232 -0.48322 -0.47309 -0.46098 -0.45928 -0.43198 -0.41994 -0.41486 -0.40937 -0.40336 -0.39570 -0.38964 -0.38018 -0.36954 -0.36838 -0.35713 -0.34754 -0.33182 -0.32868 -0.32686 -0.31471 -0.31104 -0.30122 -0.29812 -0.29506 -0.29073 -0.28186 -0.27927 -0.27023 -0.26159 -0.26029 -0.25754 -0.24995 -0.23897 -0.21382 -0.21201 -0.07566 -0.01644 -0.00967 0.02004 0.06550 0.07142 0.07545 0.08870 0.09219 0.10063 0.10421 0.11404 0.11760 0.12097 0.12718 0.12931 0.13599 0.14254 0.14359 0.14924 0.15337 0.15734 0.15975 0.16402 0.17195 0.17289 0.17623 0.18085 0.18761 0.18935 0.19784 0.20340 0.20658 0.21392 0.21693 0.21880 0.22968 0.23661 0.24005 0.24378 0.24461 0.25479 0.26799 0.27528 0.27830 0.28363 0.29980 0.30384 0.30815 0.31539 0.32986 0.34630 0.35402 0.35818 0.37027 0.37464 0.38042 0.39639 0.41379 0.41871 0.42475 0.44798 0.44986 0.45959 0.46671 0.48220 0.48909 0.49680 0.50374 0.50787 0.51142 0.52152 0.54210 0.55900 0.56609 0.57474 0.59264 0.59833 0.60917 0.61745 0.65096 0.65793 0.68258 0.72553 0.73471 0.75106 0.77521 0.78756 0.80413 0.82442 0.85967 0.86451 0.88062 0.90890 0.92653 0.94124 0.94961 0.96706 0.97344 0.98898 1.01077 1.02459 1.03134 1.04242 1.06281 1.07328 1.07628 1.08006 1.09471 1.09799 1.11388 1.11799 1.13903 1.15358 1.16906 1.17612 1.18664 1.20549 1.21465 1.22842 1.24781 1.25773 1.26585 1.28719 1.34659 1.37214 1.41801 1.47947 1.50476 1.52807 1.66104 1.82198 4.60034 4.68224 4.71941 5.13262 5.14074 5.22118 6.24691 7.29526 22.45485 22.48219 22.49597 22.57298 22.60199 22.64620 22.65515 22.67083 22.68622 22.70420 22.71263 22.72247 41.42246 41.47643 41.57561 166.60501 191.48357 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 36 37 38 39 40 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.234625 0.909992 -0.498686 -0.480671 -0.487764 0.431894 -0.211566 0.404904 -0.187923 -0.621170 -0.539400 -0.466803 -0.823868 -0.759449 -0.801419 -0.487711 -0.475683 0.241183 0.262874 0.253837 0.228749 0.232232 0.214663 0.219058 0.219143 0.246227 0.202093 0.213682 0.246424 0.234658 0.199542 0.241370 0.211449 0.215602 0.240392 0.237248 0.246242 0.241129 0.242029 0.240120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O C C C C C C C C C C C C -0.234625 0.909992 -0.498686 -0.480671 -0.487764 0.431894 0.029617 0.404904 0.074951 -0.138585 -0.092505 -0.028601 -0.161866 -0.078825 -0.132997 0.236171 0.247595 0.00000 -4.26228511e-01 -1.36308154e-01 -1.27137104e+00 2.03393881e+02 -3.36586579e+00 1.68056030e+02 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