Gaussian 09 GINC-KIMIK2022 CBGUSER 000271877 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:14,15,12,10,9,8,13,11,7,5,6,17,16,4,3,2,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:39O1O1NNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s5;s7s9;s5;s7;s3;s11;s11;s1s3s4;s2s4s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18089.inp" -scrdir="/scratch/" chk=000271877.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271877 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 6 13 16 16 17 39 8 9 11 18 7 8 19 10 12 20 21 22 10 23 24 25 26 14 15 27 28 29 30 17 31 32 33 34 35 36 37 38 1.207 1.2029 1.4919 1.4939 1.4224 1.4438 1.4192 1.0158 1.5427 1.5424 1.5542 1.1169 1.5543 1.5404 1.1272 1.5417 1.5293 1.117 1.1089 1.1051 1.5326 1.1073 1.1063 1.1067 1.1075 1.5351 1.5351 1.1178 1.095 1.0964 1.0984 1.5331 1.1108 1.1132 1.0957 1.0957 1.0955 1.0956 1.0958 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 16 16 17 8 8 8 9 9 11 3 3 3 7 7 8 6 6 6 10 10 12 5 5 5 6 6 21 5 5 5 10 10 23 7 7 7 9 9 25 5 5 5 14 14 15 7 7 7 28 28 29 3 3 3 17 17 31 11 11 11 33 33 34 11 11 11 36 36 37 1 1 3 2 2 4 3 3 3 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 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 17 17 17 13 16 16 17 39 39 9 11 18 11 18 18 7 8 19 8 19 19 10 12 20 12 20 20 6 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 14 15 27 15 27 27 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 4 4 4 13 13 120.5549 120.1954 109.8485 112.1294 122.931 124.8575 109.0632 110.8526 108.6772 111.3402 108.6196 108.2204 113.3382 108.1923 105.7453 110.9972 109.0399 109.3472 108.3957 111.5782 109.0491 110.5086 108.4286 108.8177 110.5326 110.1838 109.9304 109.3553 110.849 105.889 111.492 109.9959 109.9961 109.2938 110.0817 105.8229 111.8085 109.556 109.9525 109.6865 110.0298 105.6201 111.1639 111.1827 108.4108 109.2446 108.4033 108.3484 112.0841 111.4337 112.0023 106.8239 107.1496 107.0303 104.601 113.3285 109.5298 111.1739 110.7482 107.4824 111.6722 111.1262 111.9285 107.2173 107.4474 107.1942 111.6759 111.0762 111.8906 107.1992 107.5884 107.1604 128.2689 124.6881 106.9306 125.004 129.0956 105.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 13 13 13 16 16 16 6 6 6 16 16 16 6 6 13 13 17 17 39 39 16 16 39 39 9 9 9 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 9 9 9 18 18 18 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 12 12 12 20 20 20 6 6 6 10 10 10 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 15 15 15 27 27 27 5 5 5 14 14 14 27 27 27 3 3 31 31 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 8 19 7 8 19 17 31 32 17 31 32 1 4 1 4 1 3 1 3 2 13 2 13 6 21 22 6 21 22 6 21 22 10 23 24 10 23 24 10 23 24 14 15 27 14 15 27 14 15 27 10 12 20 10 12 20 10 12 20 5 21 22 5 21 22 5 21 22 9 25 26 9 25 26 9 25 26 28 29 30 28 29 30 28 29 30 7 25 26 7 25 26 7 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 4 2 4 2 4 -56.9535 66.5905 -176.3462 86.1482 -150.3078 -33.2445 154.2105 32.9569 -87.0497 7.6946 -113.559 126.4345 29.6041 -154.1491 176.259 -7.4943 -179.2714 4.3121 3.8775 -172.539 -179.6516 0.5227 -2.8726 177.3017 57.8041 178.7846 -64.884 -179.2643 -58.2838 58.0476 -60.4512 60.5293 176.8607 -56.7843 -178.1947 65.6257 -179.4238 59.1658 -57.0138 61.5072 -59.9032 -176.0828 58.7209 -179.3355 -60.3354 -179.6746 -57.731 61.2691 -60.3676 61.5759 -179.4239 179.6902 -58.4009 61.8322 57.6976 179.6065 -60.1603 -62.823 59.0859 179.3191 175.3558 53.8842 -62.4937 -59.6989 178.8294 62.4516 60.6395 -60.8321 -177.21 -56.586 -178.402 65.9435 -179.1475 59.0365 -56.618 61.6668 -60.1491 -175.8036 70.3425 -169.9987 -50.1321 -168.9763 -49.3174 70.5492 -50.0265 69.6323 -170.5011 57.6077 179.3485 -64.8778 179.4252 -58.8339 56.9398 -64.7531 56.9877 172.7614 59.5371 179.2075 -60.9789 -63.5266 56.1439 175.9575 178.5979 -61.7317 58.082 -58.3952 -178.0113 62.2779 64.6572 -54.9588 -174.6697 -177.4328 62.9512 -56.7597 175.3163 -4.8677 -62.0171 117.799 57.4054 -122.7785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9793 LenP2D= 32055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.29D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00269 0.00310 0.00344 0.00404 0.00437 0.00464 0.00528 0.00559 0.00576 0.01199 0.01272 0.01767 0.01879 0.02517 0.03424 0.03533 0.03675 0.03701 0.03851 0.04301 0.04436 0.04526 0.04703 0.04768 0.04824 0.04970 0.05086 0.05245 0.05320 0.05357 0.05402 0.05429 0.05552 0.05561 0.05561 0.05677 0.05811 0.06004 0.06934 0.07683 0.08170 0.08285 0.08363 0.08540 0.09201 0.09688 0.10374 0.12968 0.14771 0.15728 0.15860 0.15955 0.15988 0.16000 0.16000 0.16002 0.16009 0.16023 0.16061 0.16085 0.17017 0.17363 0.18597 0.20085 0.23654 0.24050 0.24144 0.24550 0.24946 0.25169 0.26139 0.27151 0.27351 0.28213 0.28387 0.28508 0.28751 0.29026 0.29634 0.30098 0.30646 0.31079 0.31778 0.31807 0.31902 0.32135 0.32273 0.32530 0.32861 0.32901 0.32989 0.32998 0.33146 0.33255 0.33779 0.33859 0.34096 0.34155 0.34162 0.34172 0.34215 0.34450 0.34631 0.35130 0.37591 0.40072 0.40671 0.45122 0.85423 1.02371 RFO step: Lambda=-3.06244569D-07. 1 2 3 0.00170238 0.00000200 0.00000000 0.00000154 0.00000088 0.00000088 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 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 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 D118 D119 D120 2.37372 2.36852 2.79397 2.77665 2.62547 2.71665 2.63755 1.92746 2.93392 2.93282 2.95398 2.10530 2.93655 2.92989 2.09614 2.92803 2.91514 2.10378 2.08772 2.10083 2.91986 2.08844 2.10016 2.09315 2.09873 2.92877 2.92883 2.10301 2.08851 2.08939 2.09109 2.91685 2.09089 2.09028 2.09298 2.08951 2.08618 2.09327 2.08955 2.08598 2.18061 2.14599 1.95651 1.97802 2.12615 2.17901 1.90408 1.95189 1.88305 1.96337 1.88445 1.87391 1.95678 1.93441 1.82927 1.95550 1.88613 1.89579 1.89248 1.95817 1.88692 1.94457 1.87677 1.90234 1.96578 1.93116 1.89280 1.88577 1.91334 1.87279 1.96203 1.92407 1.89967 1.90025 1.91193 1.86328 1.97113 1.90674 1.89586 1.91896 1.90881 1.85882 1.95983 1.95442 1.87308 1.90594 1.88447 1.88299 1.95449 1.93374 1.93247 1.88310 1.87450 1.88275 1.81001 1.96817 1.97011 1.91360 1.91335 1.88711 1.93263 1.92769 1.96471 1.87851 1.88368 1.87338 1.93231 1.92727 1.96388 1.87795 1.88460 1.87468 2.24617 2.19006 1.84696 2.22728 2.22263 1.83328 -1.04759 1.15186 -3.08929 2.10840 -1.97534 0.06669 -3.13017 1.08432 -1.06080 -0.00161 -2.07030 2.06776 -0.00945 3.13151 -3.13831 0.00264 3.13820 -0.00279 -0.00262 3.13959 -3.14108 0.00177 -0.00029 -3.14063 0.94606 3.05876 -1.17476 3.12927 -1.04121 1.00845 -1.09694 1.01576 3.06543 -0.93506 -3.05871 1.18630 -3.11157 1.04797 -0.99021 1.10705 -1.01659 -3.05477 0.99472 -3.13676 -1.07348 -3.13847 -0.98676 1.07652 -1.06772 1.08399 -3.13592 -3.12814 -0.97302 1.12523 0.96712 3.12224 -1.06269 -1.12084 1.03428 3.13253 3.08743 0.94901 -1.08665 -0.99559 -3.13401 1.11352 1.08671 -1.05172 -3.08737 -0.96748 -3.10892 1.15323 -3.13075 1.01099 -1.01005 1.06889 -1.07256 -3.09359 1.03595 3.13931 -1.05561 -3.12161 -1.01824 1.07002 -1.05332 1.05004 3.13831 0.98444 3.11905 -1.12894 3.12159 -1.02698 1.00822 -1.12991 1.00470 3.03990 1.00246 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0.00014 0.00021 0.00044 0.00014 0.00021 0.00037 0.00028 0.00033 0.00023 0.00014 0.00018 0.00035 0.00026 0.00031 -0.00004 0.00003 0.00003 0.00007 0.00013 0.00013 -0.00007 -0.00001 -0.00001 -0.00002 0.00038 0.00001 0.00041 0.00003 0.00043 0.00016 0.00014 0.00038 0.00031 0.00033 -0.00016 0.00026 -0.00004 -0.00013 0.00002 -0.00011 -0.00006 -0.00011 -0.00004 0.00003 0.00018 -0.00002 0.00003 0.00008 -0.00008 0.00003 0.00010 -0.00009 -0.00009 0.00000 0.00010 0.00010 0.00003 -0.00002 -0.00008 -0.00013 0.00010 0.00007 -0.00014 -0.00006 -0.00012 -0.00002 -0.00005 -0.00012 -0.00002 0.00013 -0.00004 -0.00007 -0.00004 0.00021 -0.00018 0.00031 -0.00013 -0.00007 -0.00004 -0.00008 0.00001 0.00037 -0.00040 0.00002 -0.00003 -0.00008 0.00013 -0.00034 0.00023 0.00025 0.00010 -0.00018 -0.00008 0.00021 -0.00002 -0.00004 -0.00002 -0.00007 -0.00008 0.00002 -0.00013 0.00003 0.00030 -0.00016 -0.00007 -0.00017 -0.00010 0.00023 -0.00003 0.00010 -0.00001 -0.00005 0.00011 -0.00008 0.00009 -0.00005 -0.00003 0.00014 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-0.00007 -0.00004 0.00026 -0.00001 0.00002 0.00026 -0.00001 0.00002 0.00085 0.00076 0.00084 0.00068 0.00058 0.00066 0.00069 0.00060 0.00068 -0.00029 -0.00026 -0.00027 -0.00021 -0.00018 -0.00019 -0.00024 -0.00021 -0.00022 -0.00033 0.00059 -0.00038 0.00054 -0.00040 0.00051 2.37388 2.36866 2.79435 2.77696 2.62580 2.71649 2.63781 1.92743 2.93379 2.93284 2.95386 2.10524 2.93644 2.92985 2.09617 2.92821 2.91512 2.10381 2.08780 2.10075 2.91989 2.08854 2.10006 2.09307 2.09873 2.92886 2.92893 2.10304 2.08849 2.08931 2.09096 2.91695 2.09096 2.09014 2.09292 2.08939 2.08616 2.09322 2.08944 2.08596 2.18074 2.14595 1.95643 1.97798 2.12637 2.17884 1.90439 1.95176 1.88298 1.96333 1.88436 1.87392 1.95714 1.93401 1.82929 1.95547 1.88604 1.89592 1.89214 1.95840 1.88717 1.94467 1.87659 1.90226 1.96600 1.93114 1.89277 1.88575 1.91327 1.87271 1.96205 1.92394 1.89970 1.90055 1.91178 1.86321 1.97096 1.90664 1.89609 1.91893 1.90891 1.85881 1.95978 1.95453 1.87300 1.90604 1.88442 1.88295 1.95462 1.93359 1.93255 1.88289 1.87451 1.88289 1.80993 1.96819 1.97008 1.91354 1.91366 1.88697 1.93262 1.92767 1.96479 1.87846 1.88366 1.87342 1.93237 1.92725 1.96383 1.87790 1.88461 1.87473 2.24612 2.19002 1.84705 2.22723 2.22257 1.83338 -1.04901 1.15038 -3.09081 2.10576 -1.97804 0.06395 -3.13183 1.08277 -1.06215 -0.00217 -2.07075 2.06751 -0.00793 3.13289 -3.13787 0.00295 3.13818 -0.00267 -0.00145 3.14089 -3.14062 0.00132 -0.00106 3.14088 0.94509 3.05790 -1.17576 3.12838 -1.04199 1.00754 -1.09793 1.01487 3.06440 -0.93432 -3.05826 1.18688 -3.11085 1.04839 -0.98965 1.10783 -1.01611 -3.05415 0.99424 -3.13707 -1.07382 -3.13867 -0.98679 1.07646 -1.06804 1.08384 -3.13610 -3.12772 -0.97255 1.12591 0.96781 3.12298 -1.06175 -1.12024 1.03492 3.13338 3.08750 0.94898 -1.08653 -0.99537 -3.13389 1.11379 1.08690 -1.05163 -3.08714 -0.96842 -3.10963 1.15246 -3.13182 1.01016 -1.01094 1.06797 -1.07324 -3.09434 1.03791 3.14098 -1.05380 -3.11984 -1.01677 1.07163 -1.05177 1.05131 3.13971 0.98464 3.11898 -1.12897 3.12185 -1.02699 1.00824 -1.12965 1.00469 3.03992 1.00331 3.08239 -1.10703 -1.17552 0.90356 2.99733 3.06463 -1.13948 0.95429 -0.99998 -3.07794 1.11074 1.18191 -0.89605 -2.99056 -3.05730 1.14792 -0.94658 -3.14078 0.00047 -1.03486 2.10639 1.03421 -2.10773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000027 0.008542 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.172147e-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 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 6 13 16 16 17 39 8 9 11 18 7 8 19 10 12 20 21 22 10 23 24 25 26 14 15 27 28 29 30 17 31 32 33 34 35 36 37 38 1.2561 1.2534 1.4785 1.4693 1.3893 1.4376 1.3957 1.02 1.5526 1.552 1.5632 1.1141 1.554 1.5504 1.1092 1.5494 1.5426 1.1133 1.1048 1.1117 1.5451 1.1052 1.1114 1.1076 1.1106 1.5498 1.5499 1.1129 1.1052 1.1057 1.1066 1.5435 1.1065 1.1061 1.1076 1.1057 1.104 1.1077 1.1057 1.1039 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 13 16 16 17 8 8 8 9 9 11 3 3 3 7 7 8 6 6 6 10 10 12 5 5 5 6 6 21 5 5 5 10 10 23 7 7 7 9 9 25 5 5 5 14 14 15 7 7 7 28 28 29 3 3 3 17 17 31 11 11 11 33 33 34 11 11 11 36 36 37 1 1 3 2 2 4 3 3 3 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 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 17 17 17 13 16 16 17 39 39 9 11 18 11 18 18 7 8 19 8 19 19 10 12 20 12 20 20 6 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 14 15 27 15 27 27 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 4 4 4 13 13 124.9397 122.9562 112.0997 113.3322 121.8195 124.8483 109.0957 111.835 107.8911 112.4926 107.9708 107.3673 112.115 110.8334 104.8093 112.0418 108.0671 108.6207 108.4309 112.1947 108.1126 111.4157 107.5312 108.9962 112.6312 110.6472 108.4496 108.0468 109.6264 107.303 112.4162 110.2412 108.8428 108.8763 109.5457 106.7582 112.9377 109.2482 108.6247 109.9486 109.3668 106.5024 112.2899 111.98 107.3195 109.2025 107.9723 107.8872 111.9838 110.795 110.7223 107.8938 107.4011 107.8735 103.7062 112.7679 112.879 109.6411 109.6268 108.1235 110.7315 110.4487 112.5699 107.6308 107.9272 107.3369 110.7132 110.4244 112.522 107.5985 107.9796 107.4114 128.6961 125.4811 105.8228 127.6139 127.3472 105.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 13 13 13 16 16 16 6 6 6 16 16 16 6 6 13 13 17 17 39 39 16 16 39 39 9 9 9 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 9 9 9 18 18 18 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 12 12 12 20 20 20 6 6 6 10 10 10 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 15 15 15 27 27 27 5 5 5 14 14 14 27 27 27 3 3 31 31 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 6 6 6 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 7 8 19 7 8 19 17 31 32 17 31 32 1 4 1 4 1 3 1 3 2 13 2 13 6 21 22 6 21 22 6 21 22 10 23 24 10 23 24 10 23 24 14 15 27 14 15 27 14 15 27 10 12 20 10 12 20 10 12 20 5 21 22 5 21 22 5 21 22 9 25 26 9 25 26 9 25 26 28 29 30 28 29 30 28 29 30 7 25 26 7 25 26 7 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 4 2 4 2 -60.0223 65.9969 -177.0035 120.8021 -113.1786 3.821 -179.3456 62.1271 -60.7792 -0.0923 -118.6195 118.4742 -0.5414 179.422 -179.812 0.1515 179.8053 -0.1596 -0.15 179.885 -179.9707 0.1015 -0.0169 180.0553 54.2053 175.2542 -67.3087 179.2939 -59.6571 57.7799 -62.85 58.199 175.636 -53.5753 -175.2511 67.9698 -178.2799 60.0443 -56.7348 63.4294 -58.2465 -175.0256 56.9933 -179.723 -61.5058 -179.821 -56.5373 61.6799 -61.1757 62.108 -179.6748 -179.2292 -55.7499 64.4708 55.4121 178.8914 -60.8879 -64.2195 59.2598 179.4805 176.8968 54.3743 -62.2603 -57.0432 -179.5657 63.7998 62.2636 -60.2589 -176.8935 -55.4325 -178.1282 66.075 -179.3789 57.9255 -57.8714 61.2426 -61.453 -177.2499 59.3556 179.8693 -60.4819 -178.8548 -58.341 61.3077 -60.3507 60.1631 179.8118 56.404 178.7083 -64.6832 178.8541 -58.8417 57.7668 -64.7392 57.565 174.1735 57.437 176.5647 -63.476 -67.3908 51.737 171.6963 175.5505 -65.3217 54.6376 -57.2777 -176.3382 63.6565 67.7306 -51.3298 -171.3352 -175.1568 65.7827 -54.2226 -179.9349 -0.0068 -59.2716 120.6565 59.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:14,15,12,10,9,8,13,11,7,5,6,17,16,4,3,2,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:39O1O1NNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s5;s7s9;s5;s7;s3;s11;s11;s1s3s4;s2s4s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621758 0.000000 2.367805 3.573691 0.000000 2.350487 2.327970 2.303015 0.000000 5.286278 7.050136 3.829691 6.124415 0.000000 2.993986 4.917162 1.491914 3.674367 2.533735 0.000000 3.818138 5.270347 2.545374 4.279945 3.006448 1.554299 0.000000 4.275504 5.583734 2.456345 4.750472 1.542719 1.540399 2.550391 0.000000 5.776827 7.301064 4.333135 6.499017 1.542415 2.942205 2.545811 2.512644 0.000000 4.916155 6.789656 3.866637 5.755758 2.541669 2.510961 1.541656 2.946553 1.532609 0.000000 6.619538 7.963347 5.004511 7.294923 1.554227 3.915392 4.440073 2.550025 2.557229 3.922279 0.000000 3.440372 5.233603 3.031427 3.982471 4.409675 2.550130 1.529344 3.911914 3.893354 2.523419 5.905415 0.000000 3.563277 2.474523 1.493907 2.357246 4.576421 2.592997 3.147960 3.125060 4.903966 4.569876 5.532467 3.659661 0.000000 6.696075 8.144522 5.235689 7.414127 2.548512 4.421527 5.357765 3.007911 3.918434 5.090153 1.535092 6.750754 5.831074 0.000000 7.745662 9.395366 6.333467 8.636117 2.548826 5.082545 5.355733 3.914039 3.007852 4.429528 1.535125 6.743093 6.939812 2.503311 0.000000 1.206955 3.526164 1.422391 1.443807 4.983216 2.526581 3.358871 3.742362 5.439249 4.689655 6.248220 3.197939 2.387032 6.383764 7.505422 0.000000 3.525069 1.202881 2.395186 1.419167 6.009896 3.774578 4.252850 4.552093 6.317501 5.770764 7.018432 4.266117 1.533113 7.208960 8.427747 2.375359 0.000000 5.066439 7.559259 4.100300 6.313816 1.116907 2.766206 3.378491 2.175097 2.174077 2.787116 2.179143 4.550668 5.129688 2.777269 2.787709 5.021602 6.441363 0.000000 2.582055 5.627950 2.099747 3.983566 2.781756 1.127156 2.197586 2.189460 3.327833 2.766302 4.214930 2.788074 3.486682 4.568462 5.216397 2.602591 4.434591 2.540166 0.000000 4.520172 4.888097 2.815189 4.418582 3.381681 2.190145 1.116975 2.788696 2.790761 2.170958 4.586531 2.165304 2.850652 5.579626 5.575413 3.804700 4.034890 4.038106 3.118994 0.000000 4.263562 5.691235 2.643837 4.790164 2.188648 2.175951 3.508779 1.108908 3.484686 3.958532 2.783298 4.718797 3.383572 2.624559 4.214038 3.796722 4.671425 2.516216 2.519044 3.792894 0.000000 4.912842 5.229643 2.735112 4.878728 2.182520 2.192179 2.826528 1.105058 2.791175 3.360476 2.775932 4.241908 2.831007 3.342534 4.200035 4.148684 4.353800 3.095006 3.116768 2.607013 1.766862 0.000000 6.645471 8.402758 5.382030 7.541445 2.184767 3.943741 3.498490 3.481679 1.107299 2.167132 2.796017 4.686397 6.009333 4.217274 2.632249 6.424018 7.412805 2.507238 4.139610 3.794236 4.339931 3.805093 0.000000 6.323372 7.110121 4.566166 6.666481 2.183998 3.379291 2.834748 2.798975 1.106267 2.176472 2.778388 4.236157 4.795361 4.208928 3.324531 5.793591 6.251661 3.095602 4.040559 2.622716 3.811261 2.622745 1.765771 0.000000 5.697047 7.273685 4.703697 6.391551 3.498502 3.479952 2.177974 3.950060 2.171712 1.106666 4.723731 2.755795 5.222926 6.019573 5.039271 5.452378 6.345147 3.793881 3.782086 2.498286 5.004480 4.184011 2.491898 2.491590 0.000000 4.721407 7.345798 4.182108 5.991904 2.830199 2.795649 2.183670 3.381419 2.176711 1.107469 4.259613 2.742887 5.160666 5.273923 4.606926 4.772344 6.251674 2.617513 2.583280 3.093867 4.218874 4.060999 2.485313 3.091810 1.763859 0.000000 7.046765 7.714117 5.143894 7.375939 2.182318 4.205008 4.577576 2.779166 2.796021 4.208780 1.117807 6.102294 5.365754 2.165515 2.164823 6.497196 6.886736 3.097160 4.757856 4.447378 3.123313 2.541481 3.153877 2.555676 4.880530 4.790006 0.000000 3.210380 4.322429 2.824188 3.189315 5.100110 2.906103 2.190254 4.306174 4.719804 3.485242 6.540141 1.095023 3.168695 7.275485 7.528127 2.760541 3.448369 5.323731 3.283894 2.462745 5.006577 4.488441 5.609256 4.915115 3.712856 3.796326 6.637552 0.000000 4.459573 5.968336 4.082712 4.917627 4.994267 3.506262 2.183188 4.721557 4.160681 2.703084 6.449727 1.096357 4.541633 7.458120 7.119995 4.257591 5.116302 5.164973 3.745996 2.579454 5.626956 4.964909 4.796170 4.422994 2.477693 2.957393 6.596658 1.759550 0.000000 2.945308 5.755083 3.260251 4.101474 4.603848 2.748011 2.191779 4.198100 4.276095 2.880596 6.153554 1.098353 4.223141 6.868495 6.923469 3.104762 4.709236 4.476163 2.525049 3.094171 4.855142 4.764083 4.963616 4.846762 3.251518 2.659988 6.530841 1.764863 1.764578 0.000000 4.238216 2.878995 2.186296 3.106657 4.547773 2.782067 2.774767 3.291264 4.537464 4.163154 5.516057 3.331784 1.110792 6.083536 6.828508 3.124387 2.194200 5.235879 3.813757 2.136203 3.851647 2.800413 5.629395 4.254702 4.626425 4.927250 5.221854 2.877844 4.015875 4.138440 0.000000 4.301910 2.850103 2.140796 3.138531 4.573082 3.082310 3.850678 3.075934 5.114008 5.103293 5.241350 4.624723 1.113246 5.362232 6.729168 3.174267 2.190665 5.219844 3.989925 3.475804 3.107096 2.577599 6.204417 4.911147 5.822855 5.735586 4.967255 4.242212 5.498545 5.169940 1.793362 0.000000 6.519589 8.565685 5.426615 7.555227 2.809898 4.563507 5.590425 3.376208 4.240726 5.247981 2.190773 6.859515 6.258188 1.095733 2.793427 6.404136 7.552589 2.582524 4.436196 6.010265 2.887273 3.991531 4.437644 4.771388 6.229329 5.199804 3.094744 7.441834 7.594720 6.801887 6.603906 5.898716 0.000000 7.757747 8.959848 6.238025 8.382302 3.509042 5.475582 6.354546 4.013119 4.732891 6.026127 2.183900 7.784411 6.711018 1.095667 2.725556 7.412872 8.091890 3.777770 5.662576 6.486488 3.622944 4.174173 4.900904 4.891985 6.888332 6.248680 2.520777 8.302065 8.456187 7.940684 6.935711 6.132759 1.764041 0.000000 6.185163 7.299369 4.617778 6.677157 2.825067 4.089255 5.207786 2.676477 4.255820 5.262159 2.193757 6.563956 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7.312891 7.609063 3.207665 3.829044 5.345530 3.161334 2.543130 4.938440 4.504260 5.658844 4.998361 3.792254 3.792162 6.679581 0.000000 5.141328 6.376125 4.012919 5.540328 5.101118 3.531904 2.193910 4.762141 4.248806 2.799741 6.554752 1.105657 4.473591 7.585473 7.275177 4.757174 5.474488 5.318795 3.798536 2.524374 5.647081 4.970353 4.894911 4.466856 2.562056 3.105471 6.649398 1.787412 0.000000 3.723424 6.235068 3.348915 4.770462 4.660357 2.833782 2.193664 4.265340 4.257615 2.822757 6.219488 1.106555 4.326710 6.990749 6.989437 3.710040 5.141218 4.548995 2.595536 3.103584 4.914497 4.832023 4.904990 4.832495 3.148334 2.576099 6.573575 1.782524 1.788281 0.000000 4.300978 2.859624 2.154417 3.085888 5.024419 2.980740 2.993881 3.730729 5.015903 4.471247 6.068814 3.269548 1.106452 6.600487 7.398842 3.132663 2.180555 5.638434 3.894063 2.484876 4.219944 3.349013 6.099302 4.799826 4.912933 5.146041 5.811233 2.650699 3.861818 4.133167 0.000000 4.299854 2.859277 2.155513 3.086429 4.483854 2.973703 3.653968 3.016775 4.947500 4.905081 5.184632 4.454056 1.106126 5.401480 6.668497 3.132570 2.180128 5.171602 3.916906 3.219025 3.164844 2.453914 6.042760 4.706117 5.592802 5.560906 4.870347 4.058368 5.211020 5.152013 1.791413 0.000000 5.945267 8.341722 5.489393 7.072927 2.824434 4.610053 5.640771 3.377136 4.272689 5.296295 2.200897 6.935043 6.333509 1.107557 2.839041 6.009564 7.314161 2.592204 4.504495 6.034135 2.892488 3.975436 4.484509 4.791170 6.280409 5.243775 3.098781 7.430970 7.720137 6.896145 7.031847 5.928119 0.000000 7.279814 8.809769 6.370598 7.976523 3.543029 5.570766 6.443578 4.083528 4.778951 6.091670 2.195912 7.894577 6.879569 1.105721 2.705540 7.097731 7.937932 3.795853 5.767540 6.551847 3.734888 4.225079 4.950580 4.926890 6.951025 6.307470 2.544476 8.360725 8.583913 8.063547 7.511196 6.220669 1.786378 0.000000 5.718627 7.087877 4.767649 6.231002 2.898439 4.210809 5.322344 2.766176 4.335290 5.363391 2.221279 6.703200 5.252074 1.103958 3.507287 5.435771 6.208192 3.248009 4.485226 5.435487 2.152118 2.935919 4.876682 4.501728 6.336613 5.623626 2.505764 7.002319 7.513057 6.908460 5.996689 4.617871 1.788328 1.780122 0.000000 7.345456 9.835315 6.611538 8.629326 2.816970 5.297134 5.638064 4.265751 3.369451 4.607075 2.200807 6.927325 7.473421 2.841781 1.107711 7.405265 8.755270 2.591515 5.211928 6.027973 4.486032 4.778744 2.878949 3.959175 5.262749 4.524650 3.097769 7.738509 7.388447 6.890045 7.833549 7.175537 2.707527 3.121545 3.882894 0.000000 8.341945 10.093141 7.261053 9.243320 3.539419 6.093580 6.445866 4.769351 4.089410 5.574503 2.195647 7.892933 7.836436 2.702049 1.105745 8.190726 9.148844 3.795113 6.277611 6.552183 4.942617 4.914317 3.742162 4.223333 6.157523 5.793115 2.546038 8.610124 8.324930 8.062372 8.192326 7.301646 3.111997 2.409425 3.705930 1.786154 0.000000 7.935828 9.711996 6.695288 8.862047 2.893313 5.371010 5.327657 4.324720 2.769106 4.219496 2.220633 6.701181 7.291819 3.506435 1.103853 7.745650 8.727069 3.254725 5.599466 5.433085 4.870191 4.477559 2.163278 2.918000 4.607505 4.511472 2.501110 7.532863 6.963119 6.910091 7.441033 6.918516 3.881542 3.706333 4.384968 1.788962 1.780908 0.000000 2.708964 2.747946 3.224446 1.019969 6.902096 4.599424 5.550693 5.473262 7.551112 6.933605 7.941800 5.366205 3.328390 7.766788 9.347780 2.157126 2.148329 6.974963 4.674127 5.795996 5.162700 5.701614 8.560280 7.801708 7.696619 7.018806 8.093410 4.562401 6.322373 5.444868 4.028894 4.029754 7.756521 8.723649 6.968730 9.439025 10.095236 9.775677 0.000000 0.7364164 0.2501670 0.2223634 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= 209 209 209 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9773 LenP2D= 31869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.22D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.080266727915 -766.944820085344 0.135446642571 -767.406559012016 -0.461738926672 -767.504906271674 -0.098347259658 -767.540461991830 -0.035555720156 -767.564021400229 -0.023559408398 -767.565046619453 -0.001025219225 -767.565135204375 -0.000088584921 -767.565143765929 -0.000008561555 -767.565282934951 -0.000139169021 -767.565281683104 0.000001251847 -767.565283481298 -0.000001798194 -767.565283481340 -0.000000000042 -767.565283525038 -0.000000043698 -767.565283527469 -0.000000002431 -767.565283527581 -0.000000000111 -767.565283527628 -0.000000000048 -767.565283527652 -0.000000000024 -767.565283528 18 7.642274012904e+02 -4.374691910372e+03 1.549370997063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31167072e+00 2.10098319e-01 -4.88536794e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007336387 0.025299989 0.065339409 0.050410761 -0.019439889 -0.054548796 0.017326220 0.016687307 -0.006563300 -0.022678342 -0.004062468 -0.011179867 -0.002874812 -0.003719395 -0.007998504 0.002499077 -0.010388896 0.004291210 0.000961105 0.001727301 0.004152671 -0.001166441 -0.002335469 0.011462650 -0.007187998 0.004339698 0.004658035 -0.002060417 0.003809748 -0.005190307 -0.000297796 0.000161819 0.001726072 0.004044946 0.003308811 0.000184495 -0.012404272 -0.007854310 0.006979771 0.001193754 -0.004287159 -0.002963250 -0.002841445 0.000338152 -0.004618098 0.005552920 -0.030006352 -0.060291509 -0.037010523 0.020494660 0.057177456 0.000123801 -0.000820260 -0.002514686 0.001812976 -0.001420132 -0.011197673 -0.002625923 0.000020517 0.003025762 0.002311049 0.004144277 0.000451344 -0.000283273 0.002083947 -0.004007766 0.001605201 0.000499064 0.000559351 0.001613877 -0.001799792 -0.002347094 0.001209830 0.000878136 -0.000982929 0.001064765 -0.001438457 0.002052021 0.000468319 0.001481594 0.003330073 0.006947992 -0.001571623 -0.001499836 -0.002023658 0.005023824 -0.003760851 -0.001093121 -0.000966887 0.004705868 0.002834008 -0.000434265 0.002824766 0.004777829 0.004077275 -0.001348740 -0.000891695 0.002663965 0.007172540 -0.004874541 -0.004080114 -0.002263451 0.004014700 -0.003832367 -0.000892409 0.000354250 0.001452400 0.007701241 -0.004153413 -0.004943576 -0.001870710 -0.002274404 0.004153327 -0.003271506 0.002951080 0.000755599 0.001516548 0.065339409 0.014121329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.580427841995 -767.580545204673 -0.000117362677 -767.580545025931 0.000000178742 -767.580767217896 -0.000222191965 -767.580762648364 0.000004569531 -767.580767739129 -0.000005090765 -767.580767866133 -0.000000127004 -767.580767885391 -0.000000019258 -767.580767885641 -0.000000000251 -767.580767885853 -0.000000000212 -767.580767885855 -0.000000000002 -767.580767886 11 7.637378930795e+02 -4.348327897925e+03 1.536430655652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.762306 -18.749008 -14.054391 -14.044668 -10.040111 -10.030542 -9.963772 -9.947167 -9.912637 -9.906189 -9.906058 -9.900790 -9.898854 -9.895318 -9.888484 -9.883819 -9.883635 -0.990271 -0.964428 -0.903588 -0.846015 -0.769057 -0.730166 -0.697496 -0.680464 -0.672121 -0.621353 -0.614152 -0.586963 -0.579473 -0.548215 -0.536710 -0.513089 -0.501286 -0.479969 -0.460122 -0.445778 -0.418850 -0.412450 -0.412006 -0.399409 -0.391793 -0.387562 -0.377887 -0.377130 -0.374085 -0.365820 -0.358121 -0.346240 -0.345533 -0.342283 -0.336767 -0.317695 -0.311820 -0.305072 -0.302535 -0.296568 -0.286182 -0.278993 -0.269358 -0.264175 -0.252189 -0.243829 -0.219500 -0.215010 -0.059678 0.004483 0.051470 0.063436 0.068266 0.077170 0.078540 0.086793 0.093583 0.100138 0.104753 0.108106 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13252 0.85919 0.97430 0.85055 1.26014 1.09165 1.03038 0.42713 0.39524 0.22851 1.13254 0.85915 0.97842 0.84939 1.14176 1.02876 1.20247 0.30888 0.35016 0.35627 1.15914 0.83113 0.81341 0.72014 0.98916 1.17024 0.93503 0.15698 0.40283 0.02492 1.15918 0.83108 0.83038 0.72326 1.00522 1.12999 0.98342 0.22784 0.44002 0.08522 1.17436 0.81408 0.72199 0.57289 0.85041 0.86041 0.89332 -0.01019 -0.01336 0.09937 1.17436 0.81401 0.72755 0.59629 0.75780 0.87871 0.95247 -0.04864 0.03939 0.13564 1.17433 0.81412 0.72387 0.55035 0.86856 0.85370 0.89137 0.01767 0.01098 0.12536 1.17428 0.81410 0.72045 0.66146 0.86597 0.88780 0.90988 0.08422 0.17846 0.22015 1.17428 0.81417 0.72011 0.65506 0.90008 0.86589 0.89469 0.16611 0.10152 0.19188 1.17430 0.81416 0.72039 0.64932 0.85286 0.89098 0.91248 0.07162 0.15175 0.20495 1.17436 0.81412 0.72330 0.56736 0.85254 0.85196 0.89430 0.01716 0.02783 0.12514 1.17424 0.81428 0.72275 0.72138 0.90042 0.89045 0.91827 0.19435 0.18179 0.22596 1.17425 0.81423 0.73457 0.66174 0.87026 0.95035 0.84850 0.10664 0.21607 0.09628 1.17426 0.81430 0.72395 0.70445 0.91992 0.88035 0.90242 0.23328 0.17140 0.21153 1.17426 0.81430 0.72395 0.70507 0.87130 0.91711 0.91384 0.15463 0.22546 0.23940 1.17448 0.81439 0.79357 0.10557 0.82918 0.79345 0.87826 0.16120 0.15449 0.05994 1.17456 0.81417 0.79317 0.22174 0.88659 0.75214 0.84010 0.11665 0.15067 0.09608 0.51457 0.28396 0.50940 0.24521 0.51668 0.28838 0.51527 0.25691 0.51336 0.29361 0.51658 0.26792 0.51268 0.29565 0.51406 0.28599 0.51230 0.28874 0.51607 0.28800 0.51145 0.26884 0.51042 0.27247 0.50919 0.26841 0.50709 0.23213 0.50723 0.22951 0.50969 0.28002 0.51097 0.27683 0.51429 0.26117 0.50991 0.28103 0.51100 0.27702 0.51400 0.26052 0.48231 0.16814 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249617 -0.207806 -0.202987 -0.415603 0.036717 -0.027590 -0.030305 -0.516767 -0.483791 -0.442818 -0.048088 -0.743897 -0.472886 -0.735849 -0.739317 0.235481 0.154120 0.201472 0.245386 0.194934 0.227820 0.193027 0.215498 0.191669 0.199948 0.198954 0.195930 0.219717 0.217111 0.222397 0.260779 0.263256 0.210288 0.212202 0.224540 0.209055 0.211983 0.225485 0.349555 0.00000 -1.37783304e+00 3.91861586e-01 -5.54624361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5021 0.9960 -1.4097 3.9044 -114.0151 -103.3847 -114.4511 3.7395 5.5468 -3.9881 -3.3981 7.2323 -3.8341 3.7395 5.5468 -3.9881 -2.4753 -0.3746 -20.1280 7.7164 15.5617 55.3640 -17.0199 3.9452 3.1726 -21.9607 -5093.9997 -1455.8599 -727.4815 46.8386 336.7393 -58.7059 19.0852 -6.3032 17.1416 -1072.8346 -1014.8003 -352.0062 -86.6425 37.6551 -4.4937 0 -767.5807679 8.141E-9 4.541E-5 -2.5264236,5.3770015,-2.8505779,2.7802556,4.1239376,-2.9650787 C01 [X(C13H22N2O2)] -1.377833 0.3918616 -0.5546244 @ -0.000030745 0.000018273 0.000156211 0.000079869 -0.000076280 -0.000063499 -0.000045849 -0.000040554 -0.000034317 -0.000013384 0.000048152 0.000201257 0.000033676 -0.000028839 -0.000027832 -0.000120014 0.000118227 0.000013704 0.000070232 -0.000031174 0.000016267 -0.000036069 0.000010354 -0.000012374 0.000006874 0.000003502 -0.000030516 -0.000031058 0.000012912 0.000004049 0.000015936 0.000039837 -0.000003936 -0.000012859 0.000018621 0.000022242 0.000003125 -0.000163332 -0.000086035 0.000010991 -0.000039979 0.000006840 -0.000058540 0.000003917 -0.000006535 0.000136945 -0.000060230 -0.000077577 -0.000024838 0.000138916 -0.000005826 -0.000001179 -0.000001239 -0.000026421 -0.000005654 0.000007632 -0.000000551 -0.000006191 0.000016218 -0.000008797 0.000002912 -0.000030881 0.000018814 0.000001832 0.000000561 0.000029731 -0.000046141 -0.000013331 -0.000011036 0.000005291 0.000014792 0.000021231 0.000011786 -0.000023246 0.000005004 -0.000012668 0.000008747 -0.000009415 0.000008253 0.000000828 -0.000011727 0.000001156 0.000023831 -0.000005429 0.000011409 -0.000025300 -0.000004461 0.000008294 -0.000015543 -0.000034332 0.000010426 -0.000001485 -0.000013943 -0.000005065 0.000050939 0.000019680 -0.000008742 -0.000002651 -0.000016682 0.000022053 0.000028942 0.000005918 0.000007351 -0.000000740 0.000012326 -0.000010409 -0.000002524 -0.000023413 0.000026536 0.000026241 0.000001298 0.000005881 0.000002759 -0.000009945 -0.000011424 -0.000036874 -0.000009971 216.15129999999988 AuxInfo=1/0/N:14,15,12,10,9,8,13,11,7,5,6,17,16,4,3,2,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:39O1O1NNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s5;s7s9;s5;s7;s3;s11;s11;s1s3s4;s2s4s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271877 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:14,15,12,10,9,8,13,11,7,5,6,17,16,4,3,2,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:39O1O1NNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s5;s7s9;s5;s7;s3;s11;s11;s1s3s4;s2s4s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18778.inp" -scrdir="/scratch/" chk=000271877-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 000271877 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000246 0.000065 0.031224 0.009166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.469546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.5785570519 214 496 214 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 216.15129999999988 AuxInfo=1/0/N:14,15,12,10,9,8,13,11,7,5,6,17,16,4,3,2,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:39O1O1NNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s5;s7s9;s5;s7;s3;s11;s11;s1s3s4;s2s4s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723177 0.000000 2.385420 3.592838 0.000000 2.395991 2.377901 2.255240 0.000000 5.080184 7.106117 3.881521 6.010755 0.000000 2.990317 4.999970 1.478505 3.683629 2.582017 0.000000 4.118508 5.590095 2.516076 4.618912 3.056299 1.553954 0.000000 4.011027 5.580272 2.494065 4.556488 1.552562 1.550432 2.574286 0.000000 5.784679 7.524294 4.353977 6.606040 1.551982 2.966950 2.579591 2.528964 0.000000 5.123747 7.090340 3.850430 6.025908 2.573894 2.517547 1.549447 2.953282 1.545125 0.000000 6.301530 7.944723 5.074247 7.066997 1.563178 3.970147 4.499987 2.580560 2.590056 3.969057 0.000000 4.055635 5.655746 2.994654 4.572327 4.481550 2.570126 1.542626 3.949735 3.942670 2.554596 5.984642 0.000000 3.594823 2.510109 1.469338 2.334214 4.685320 2.614056 3.198387 3.221135 5.016941 4.635521 5.661843 3.665022 0.000000 6.218471 7.978816 5.338095 7.004856 2.585212 4.501152 5.437324 3.053912 3.969733 5.158959 1.549837 6.853128 5.957531 0.000000 7.488893 9.436986 6.419654 8.481129 2.580538 5.162410 5.438896 3.960734 3.056172 4.503646 1.549869 6.850226 7.087140 2.526696 0.000000 1.256119 3.578092 1.389340 1.437589 4.859682 2.520147 3.619244 3.542434 5.483153 4.875735 6.041304 3.685590 2.371762 6.056142 7.361941 0.000000 3.564561 1.253368 2.369850 1.395734 6.021946 3.813746 4.524510 4.504144 6.481355 6.008403 6.968015 4.640561 1.543529 7.032802 8.433634 2.367302 0.000000 4.819326 7.588675 4.160177 6.172374 1.114074 2.827442 3.434369 2.171256 2.171805 2.825585 2.173556 4.638936 5.224079 2.807995 2.809989 4.881592 6.426161 0.000000 2.483479 5.634931 2.062704 3.906263 2.831349 1.109231 2.171246 2.175429 3.340977 2.761563 4.274739 2.786793 3.458189 4.663627 5.310515 2.520659 4.392145 2.621924 0.000000 4.822905 5.287062 2.789573 4.809474 3.403807 2.174810 1.113274 2.804480 2.807719 2.163184 4.621078 2.176488 2.933265 5.630061 5.627973 4.075328 4.382096 4.064381 3.082045 0.000000 3.745136 5.522353 2.677893 4.349809 2.200135 2.164632 3.511957 1.104772 3.499046 3.951920 2.833160 4.729850 3.452704 2.698138 4.274427 3.388565 4.458849 2.501196 2.482178 3.798527 0.000000 4.720680 5.259383 2.767643 4.732171 2.176880 2.190346 2.850338 1.111710 2.808560 3.368026 2.786576 4.277591 2.953077 3.358748 4.226921 3.995781 4.345604 3.084341 3.096602 2.625052 1.785219 0.000000 6.629117 8.625980 5.395974 7.638002 2.194729 3.963291 3.520814 3.496335 1.105156 2.171103 2.842238 4.722595 6.117339 4.279193 2.701233 6.454125 7.570710 2.496241 4.150707 3.805673 4.354712 3.826219 0.000000 6.363972 7.373396 4.585777 6.809875 2.181258 3.396159 2.865655 2.819908 1.111355 2.184381 2.796508 4.279614 4.924131 4.242361 3.350614 5.859524 6.454317 3.087645 4.044102 2.640362 3.838256 2.643161 1.778974 0.000000 6.018622 7.673416 4.679967 6.787478 3.528993 3.483815 2.181566 3.962591 2.186805 1.107650 4.771384 2.775030 5.290891 6.087500 5.112557 5.726001 6.669427 3.829228 3.773196 2.494337 5.004371 4.199403 2.500387 2.505501 0.000000 4.882209 7.582341 4.144691 6.199578 2.854253 2.785805 2.175629 3.363177 2.181502 1.110599 4.301888 2.765953 5.188906 5.338999 4.689041 4.912417 6.423424 2.652821 2.566713 3.079240 4.179218 4.049932 2.485923 3.098427 1.777409 0.000000 6.764247 7.712356 5.194963 7.171298 2.172039 4.234424 4.615930 2.802719 2.816136 4.233283 1.112864 6.155290 5.495110 2.169063 2.167967 6.304757 6.854333 3.078662 4.786280 4.464833 3.178077 2.548081 3.194554 2.564901 4.908569 4.810353 0.000000 3.764523 4.762299 2.681891 3.812588 5.131378 2.843587 2.208526 4.291478 4.778017 3.528169 6.585149 1.105194 3.107450 7.312891 7.609063 3.207665 3.829044 5.345530 3.161334 2.543130 4.938440 4.504260 5.658844 4.998361 3.792254 3.792162 6.679581 0.000000 5.141327 6.376124 4.012918 5.540327 5.101117 3.531904 2.193910 4.762141 4.248807 2.799741 6.554752 1.105657 4.473591 7.585473 7.275178 4.757173 5.474487 5.318795 3.798536 2.524374 5.647081 4.970353 4.894911 4.466857 2.562057 3.105472 6.649398 1.787411 0.000000 3.723423 6.235068 3.348914 4.770461 4.660356 2.833781 2.193664 4.265340 4.257615 2.822757 6.219488 1.106554 4.326710 6.990748 6.989438 3.710039 5.141218 4.548995 2.595536 3.103584 4.914497 4.832023 4.904990 4.832495 3.148334 2.576100 6.573575 1.782524 1.788281 0.000000 4.300978 2.859624 2.154417 3.085888 5.024419 2.980740 2.993881 3.730729 5.015903 4.471247 6.068814 3.269548 1.106452 6.600487 7.398842 3.132664 2.180555 5.638433 3.894062 2.484876 4.219943 3.349012 6.099302 4.799826 4.912933 5.146041 5.811233 2.650700 3.861818 4.133167 0.000000 4.299854 2.859277 2.155514 3.086429 4.483854 2.973703 3.653969 3.016775 4.947500 4.905082 5.184633 4.454057 1.106126 5.401480 6.668497 3.132571 2.180129 5.171602 3.916906 3.219025 3.164844 2.453913 6.042760 4.706118 5.592803 5.560907 4.870347 4.058369 5.211020 5.152013 1.791414 0.000000 5.945267 8.341722 5.489393 7.072927 2.824434 4.610054 5.640771 3.377136 4.272689 5.296296 2.200897 6.935044 6.333509 1.107556 2.839041 6.009564 7.314161 2.592204 4.504495 6.034135 2.892488 3.975437 4.484510 4.791170 6.280409 5.243775 3.098780 7.430970 7.720137 6.896145 7.031847 5.928119 0.000000 7.279814 8.809769 6.370598 7.976523 3.543029 5.570766 6.443578 4.083527 4.778951 6.091671 2.195911 7.894577 6.879569 1.105721 2.705540 7.097731 7.937932 3.795852 5.767540 6.551847 3.734888 4.225079 4.950580 4.926889 6.951024 6.307469 2.544476 8.360725 8.583913 8.063547 7.511195 6.220669 1.786378 0.000000 5.718627 7.087877 4.767649 6.231002 2.898439 4.210809 5.322345 2.766176 4.335290 5.363391 2.221279 6.703200 5.252074 1.103958 3.507287 5.435771 6.208192 3.248009 4.485226 5.435487 2.152118 2.935919 4.876681 4.501727 6.336613 5.623626 2.505763 7.002319 7.513057 6.908460 5.996689 4.617871 1.788327 1.780122 0.000000 7.345456 9.835315 6.611538 8.629326 2.816970 5.297134 5.638065 4.265751 3.369452 4.607075 2.200807 6.927326 7.473422 2.841781 1.107711 7.405265 8.755270 2.591515 5.211928 6.027973 4.486032 4.778745 2.878949 3.959175 5.262749 4.524650 3.097768 7.738509 7.388447 6.890046 7.833549 7.175537 2.707527 3.121545 3.882894 0.000000 8.341944 10.093141 7.261053 9.243319 3.539420 6.093580 6.445865 4.769350 4.089410 5.574502 2.195647 7.892933 7.836436 2.702048 1.105744 8.190725 9.148844 3.795113 6.277611 6.552183 4.942617 4.914317 3.742162 4.223332 6.157523 5.793115 2.546037 8.610124 8.324930 8.062372 8.192325 7.301646 3.111997 2.409425 3.705929 1.786154 0.000000 7.935828 9.711996 6.695288 8.862047 2.893313 5.371010 5.327658 4.324720 2.769106 4.219496 2.220633 6.701181 7.291819 3.506435 1.103853 7.745649 8.727069 3.254725 5.599466 5.433085 4.870191 4.477559 2.163278 2.918000 4.607505 4.511472 2.501110 7.532863 6.963119 6.910091 7.441033 6.918517 3.881542 3.706333 4.384968 1.788962 1.780908 0.000000 2.708965 2.747946 3.224447 1.019970 6.902096 4.599424 5.550693 5.473263 7.551112 6.933606 7.941801 5.366205 3.328391 7.766788 9.347781 2.157127 2.148330 6.974963 4.674128 5.795996 5.162701 5.701614 8.560281 7.801709 7.696619 7.018806 8.093411 4.562402 6.322372 5.444867 4.028894 4.029755 7.756521 8.723650 6.968731 9.439025 10.095236 9.775678 0.000000 C13H22N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:14,15,12,10,9,8,13,11,7,5,6,17,16,4,3,2,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:39O1O1NNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s5;s7s9;s5;s7;s3;s11;s11;s1s3s4;s2s4s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7364164 0.2501670 0.2223634 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= 10731 NPrTT= 53724 LenC2= 9773 LenP2D= 31869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.22D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.095962500387 -766.857962781150 0.237999719237 -767.395320998986 -0.537358217837 -767.552534527933 -0.157213528947 -767.564857804341 -0.012323276408 -767.579739703060 -0.014881898720 -767.580279706237 -0.000540003176 -767.580335505852 -0.000055799615 -767.580344806805 -0.000009300953 -767.580764407192 -0.000419600387 -767.580764049472 0.000000357721 -767.580764723073 -0.000000673601 -767.580764860159 -0.000000137086 -767.580764905082 -0.000000044923 -767.580764906882 -0.000000001799 -767.580764906979 -0.000000000098 -767.580764907015 -0.000000000036 -767.580764907018 -0.000000000003 -767.580764907 18 7.637379539245e+02 -4.348328016045e+03 1.536430740162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606940. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 2.17D+02 7.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 7.05D+01 2.60D+00. 117 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 2.57D-01 5.17D-02. 117 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 8.92D-05 9.43D-04. 58 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.12D-08 1.08D-05. 8 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 9.57D-13 1.53D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 4.35D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 536 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.314 -6.098 139.500 -2.589 1.477 143.030 257.641 -20.579 209.251 -13.340 10.062 303.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3041.200S 2018-03-15T09:05:59.000+01:00 -18.76231 -18.74901 -14.05439 -14.04466 -10.04011 -10.03054 -9.96377 -9.94717 -9.91264 -9.90618 -9.90606 -9.90079 -9.89885 -9.89531 -9.88848 -9.88382 -9.88363 -0.99027 -0.96443 -0.90359 -0.84601 -0.76905 -0.73016 -0.69750 -0.68046 -0.67212 -0.62135 -0.61415 -0.58696 -0.57947 -0.54821 -0.53671 -0.51309 -0.50129 -0.47997 -0.46012 -0.44578 -0.41885 -0.41245 -0.41200 -0.39941 -0.39179 -0.38756 -0.37789 -0.37713 -0.37408 -0.36582 -0.35812 -0.34624 -0.34553 -0.34228 -0.33677 -0.31769 -0.31182 -0.30507 -0.30253 -0.29657 -0.28618 -0.27899 -0.26936 -0.26418 -0.25219 -0.24383 -0.21950 -0.21501 -0.05968 0.00449 0.05147 0.06344 0.06827 0.07717 0.07854 0.08680 0.09358 0.10014 0.10475 0.10811 0.11723 0.12465 0.13021 0.13555 0.13981 0.14316 0.14828 0.15001 0.15576 0.15789 0.16197 0.16695 0.17325 0.17838 0.18288 0.18853 0.19096 0.19442 0.20202 0.20502 0.20901 0.21281 0.22552 0.23213 0.23682 0.24915 0.25147 0.26013 0.26828 0.27339 0.27639 0.28608 0.28858 0.29841 0.30938 0.31327 0.32282 0.32805 0.33081 0.33621 0.34575 0.35746 0.36458 0.36805 0.37621 0.37942 0.38519 0.40116 0.40414 0.41697 0.42653 0.43458 0.45141 0.47137 0.47439 0.48392 0.49060 0.49691 0.50387 0.51287 0.51701 0.53654 0.54969 0.55637 0.56859 0.58271 0.60055 0.63489 0.67685 0.70331 0.71207 0.72759 0.73691 0.75674 0.78057 0.78966 0.79856 0.81231 0.83437 0.84082 0.84336 0.86039 0.87756 0.88587 0.92710 0.93786 0.94385 0.96164 0.99123 1.00501 1.01478 1.02493 1.04523 1.05570 1.05962 1.07660 1.07705 1.09643 1.10359 1.11845 1.13032 1.14165 1.14318 1.15209 1.17503 1.18400 1.21302 1.23631 1.24967 1.26816 1.29658 1.31635 1.34285 1.38242 1.44608 1.49184 1.51115 1.57486 1.66637 1.67131 22.35327 22.41212 22.45575 22.54281 22.56204 22.60875 22.61018 22.64234 22.65049 22.67327 22.68301 22.69821 22.71325 31.45255 31.50324 41.52954 41.54127 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249590 -0.207805 -0.202905 -0.415670 0.036907 -0.027759 -0.030265 -0.516924 -0.483828 -0.442828 -0.048185 -0.743864 -0.472943 -0.735763 -0.739376 0.235455 0.154176 0.201457 0.245419 0.194926 0.227851 0.193067 0.215504 0.191672 0.199952 0.198957 0.195967 0.219720 0.217100 0.222399 0.260788 0.263283 0.210265 0.212184 0.224530 0.209073 0.211996 0.225503 0.349555 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 O O N N C C C C C C C C C C C C C -0.249590 -0.207805 -0.202905 -0.066115 0.238364 0.217660 0.164661 -0.096006 -0.076652 -0.043920 0.147782 -0.084645 0.051128 -0.088785 -0.092804 0.235455 0.154176 0.00000 -1.36034106e+00 4.61862994e-01 -5.43925304e-01 1.82314301e+02 -6.09833531e+00 1.39500395e+02 -2.58852639e+00 1.47654676e+00 1.43030169e+02 -13.1425 -3.1243 0.0004 0.0006 0.0011 6.9174 23.7877 37.2816 45.2901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7859 37.2312 45.1994 73.9506 79.9375 140.8006 164.2151 172.9098 185.2223 190.1071 196.7762 207.7095 223.9306 233.0523 294.7240 309.0287 350.6715 365.7337 373.7085 398.3587 419.7943 435.3421 465.4840 511.3494 538.8030 547.3983 569.2565 627.3738 655.1611 669.1138 712.5183 770.6088 804.0339 824.2048 860.9318 867.8911 878.3961 911.8259 914.9868 934.1748 941.4425 953.9721 983.7579 991.6937 1028.5468 1031.4696 1067.6614 1075.1344 1099.7847 1106.2124 1110.2925 1148.0207 1150.1688 1161.8711 1169.4865 1180.0286 1188.2242 1224.5471 1237.2721 1238.6344 1269.4001 1274.5902 1289.0377 1298.1159 1300.6144 1306.4970 1311.2347 1325.0418 1329.5656 1331.5270 1344.1586 1348.9423 1361.1478 1379.3427 1389.6455 1393.8764 1396.4867 1456.4093 1458.7060 1465.0440 1467.3136 1468.2129 1472.8971 1476.7387 1480.0452 1482.3847 1494.7565 1681.5502 1706.9181 2927.8221 2935.8443 2945.7671 2951.7766 2961.6618 2963.9998 2970.5076 2973.9727 2974.9949 2991.6412 3000.3988 3026.5548 3041.7393 3042.5008 3049.6984 3059.6784 3066.9420 3069.3443 3072.7774 3076.4206 3081.2817 3593.0667 5.3418 2.6399 5.1286 2.8987 3.2826 3.1350 2.7407 3.0136 2.2658 1.4444 1.5960 1.6971 1.6201 1.9779 2.7854 3.0454 2.6766 2.3327 3.0178 4.2295 2.4476 3.0021 2.6645 2.3541 2.2226 3.0178 4.7555 4.8911 1.3399 6.4508 7.9485 2.0050 3.2091 1.9230 2.0421 2.1010 3.6650 1.5585 1.2632 1.9383 1.5035 1.4011 1.6480 1.9628 2.0851 2.2890 1.3503 2.8269 2.4987 2.2458 2.1539 2.6241 2.1784 1.2089 1.8024 1.9990 2.7531 2.1018 1.6318 1.2785 1.3215 4.5377 1.3797 1.2833 1.2552 1.6906 1.4245 1.3706 1.3953 1.4623 1.6452 1.7483 1.6012 1.2133 1.2980 1.7278 1.2491 1.0943 1.0980 1.0809 1.0678 1.0785 1.0499 1.0461 1.0627 1.0584 1.0474 7.7786 12.5975 1.0795 1.0814 1.0798 1.0675 1.0695 1.0635 1.0366 1.0370 1.0363 1.0584 1.0828 1.0986 1.1035 1.0963 1.0960 1.0989 1.0981 1.0991 1.0993 1.0985 1.0979 1.0803 0.0015 0.0022 0.0062 0.0093 0.0124 0.0366 0.0435 0.0531 0.0458 0.0308 0.0364 0.0431 0.0479 0.0633 0.1426 0.1714 0.1939 0.1838 0.2483 0.3954 0.2541 0.3352 0.3402 0.3627 0.3802 0.5328 0.9080 1.1343 0.3389 1.7016 2.3775 0.7015 1.2223 0.7697 0.8918 0.9324 1.6661 0.7634 0.6231 0.9966 0.7851 0.7513 0.9397 1.1373 1.2996 1.4348 0.9068 1.9253 1.7807 1.6192 1.5644 2.0377 1.6979 0.9615 1.4524 1.6400 2.2902 1.8569 1.4718 1.1557 1.2546 4.3433 1.3508 1.2741 1.2510 1.7003 1.4430 1.4178 1.4533 1.5275 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