Gaussian 09 GINC-KIMIK2075 CBGUSER 000207321 EM64L-G09RevD.01 13-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 260.22699999999986 0 1 AuxInfo=1/0/N:17,19,15,18,12,7,11,6,8,9,10,13,14,16,5,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.1/rA:41SOO1NNCCCC3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s1s8s9;s4;s11;s9;s1s5s13;s12;s2s3s13;s15;s2;s18;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s17;s17;s17;s5;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8305.inp" -scrdir="/scratch/" chk=000207321.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 000207321 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 32 16 16 14 14 12 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 31.9720718 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 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 0 2 2 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 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 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 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 15 15 15 17 17 17 18 18 18 19 19 19 10 14 16 18 16 6 8 11 14 35 36 7 20 21 9 22 23 10 24 25 10 13 12 26 27 15 28 29 14 16 17 30 31 32 33 34 19 37 38 39 40 41 1.7491 1.7703 1.3772 1.4637 1.2254 1.5025 1.5084 1.5014 1.3525 1.0257 1.0043 1.5401 1.1116 1.1112 1.4899 1.1137 1.1115 1.4831 1.1155 1.1176 1.3629 1.4493 1.5382 1.1109 1.113 1.5343 1.1094 1.1058 1.3987 1.4449 1.5271 1.1075 1.1079 1.0964 1.0957 1.0959 1.5148 1.1047 1.1049 1.0956 1.1009 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 6 6 8 14 14 35 4 4 4 7 7 20 6 6 6 9 9 22 4 4 4 10 10 24 7 7 10 1 1 8 4 4 4 12 12 26 11 11 11 15 15 28 9 9 14 1 1 5 12 12 12 17 17 30 2 2 3 15 15 15 32 32 33 2 2 2 19 19 37 18 18 18 39 39 40 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 18 8 11 11 35 36 36 7 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 13 13 8 9 9 12 26 27 26 27 27 15 28 29 28 29 29 14 16 16 5 13 13 17 30 31 30 31 31 3 13 13 32 33 34 33 34 34 19 37 38 37 38 38 39 40 41 40 41 41 92.0272 117.335 112.2894 110.2375 110.5492 119.2031 122.561 118.1642 110.1456 107.8009 112.7899 109.0631 109.5653 107.3639 110.4964 110.2672 110.5065 108.6644 111.2497 105.5298 110.8694 112.5966 105.7496 109.9246 110.2915 107.2635 120.3271 125.4428 114.2281 122.2401 111.3198 126.4367 109.591 113.1377 108.0647 110.3271 109.0198 106.5641 111.0914 109.342 110.5119 110.2711 109.9932 105.4837 111.963 127.2851 120.7514 121.6681 110.4617 127.8672 111.5375 110.0336 109.9232 109.678 109.5853 105.9278 120.461 113.5334 126.0031 111.5423 111.2154 111.6689 107.4158 107.307 107.4611 109.722 100.7215 108.7281 113.371 112.5874 110.9856 111.5493 110.8656 111.5862 107.5667 107.9902 107.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 18 18 16 16 16 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 35 35 36 36 4 4 4 20 20 20 21 21 21 6 6 22 22 23 23 4 4 24 24 25 25 7 7 13 13 7 7 10 10 4 4 4 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 9 9 16 16 9 9 14 14 12 12 12 30 30 30 31 31 31 2 2 2 37 37 37 38 38 38 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 14 14 16 16 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 8 9 5 13 3 13 19 37 38 7 20 21 7 20 21 10 24 25 10 24 25 12 26 27 12 26 27 1 13 1 13 9 22 23 9 22 23 9 22 23 10 13 10 13 10 13 1 9 1 9 1 9 1 8 1 8 14 16 14 16 15 28 29 15 28 29 15 28 29 17 30 31 17 30 31 17 30 31 1 5 1 5 2 3 2 3 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 -179.4314 -0.0637 -179.4246 -0.0047 1.6821 -178.8542 79.6745 -160.5393 -43.8556 -62.8807 178.2263 59.8739 173.3782 54.4852 -63.8672 39.799 -83.8229 159.3464 163.3661 39.7442 -77.0865 -162.9483 73.4743 -44.2668 72.3076 -51.2698 -169.0108 -179.3702 1.3183 -2.5067 178.1817 51.5572 -68.5909 175.1246 169.6757 49.5275 -66.757 -73.0715 166.7803 50.4958 -21.3281 159.2153 99.7769 -79.6796 -144.4648 36.0787 170.5452 -8.7227 -64.3133 116.4188 53.7581 -125.5097 -179.3988 -0.0635 0.1157 179.451 179.3645 -0.3702 -0.1211 -179.8558 171.1209 49.1872 -66.497 -63.665 174.4012 58.717 53.0322 -68.9016 175.4143 179.2128 57.259 -59.0274 -59.396 178.6502 62.3638 56.5306 -65.4232 178.2905 0.0682 179.4428 179.8226 -0.8028 0.689 -179.8825 -179.0247 0.4039 59.5721 179.4674 -60.4942 -178.2691 -58.3738 61.6647 -62.3831 57.5122 177.5507 171.3735 -68.7721 50.486 59.6451 179.4996 -61.2423 -67.3914 52.4631 171.7211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 11125 LenP2D= 34558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.02D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00288 0.00319 0.00408 0.00450 0.00570 0.00726 0.00838 0.01027 0.01359 0.01418 0.01567 0.01624 0.01860 0.01928 0.01994 0.02088 0.02305 0.03235 0.03511 0.03533 0.04099 0.04226 0.04799 0.04824 0.04844 0.04889 0.05071 0.05319 0.05413 0.05491 0.05557 0.05652 0.05714 0.05815 0.05965 0.06632 0.06795 0.08203 0.08359 0.08507 0.09095 0.09178 0.09360 0.09604 0.10019 0.11653 0.11937 0.12112 0.12227 0.12832 0.13787 0.14087 0.15857 0.15999 0.16000 0.16001 0.16006 0.16019 0.16032 0.16768 0.17603 0.20004 0.21805 0.21852 0.22103 0.22389 0.24363 0.24615 0.24883 0.25013 0.25233 0.25377 0.26325 0.27378 0.27566 0.28229 0.28900 0.29231 0.29889 0.30294 0.30851 0.31341 0.31872 0.32004 0.32205 0.32282 0.32412 0.32433 0.32461 0.32509 0.32698 0.32746 0.32820 0.32864 0.32937 0.33145 0.33166 0.33474 0.33575 0.33996 0.34078 0.34134 0.34166 0.34180 0.34584 0.36754 0.37416 0.39659 0.41953 0.43173 0.46922 0.47927 0.50864 0.54061 0.65409 0.84755 RFO step: Lambda=-1.46495244D-07. 1 2 0.00115163 0.00000068 0.00000043 0.00000018 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 R42 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 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 3.46226 3.41044 2.64714 2.82188 2.41883 2.81101 2.81139 2.80447 2.58290 1.95272 1.92035 2.91470 2.08912 2.11968 2.86538 2.09075 2.08625 2.84354 2.12686 2.09128 2.59623 2.76736 2.91493 2.12419 2.09320 2.92183 2.09347 2.09471 2.67969 2.74745 2.91743 2.09680 2.09615 2.09048 2.08915 2.09094 2.89473 2.08301 2.08589 2.09050 2.08392 2.08628 1.56396 2.02764 1.94283 1.95730 1.95250 2.00231 2.13943 2.14127 1.94738 1.88257 1.94219 1.91029 1.90655 1.87307 1.92868 1.91897 1.91965 1.91256 1.92430 1.85846 1.92075 1.93775 1.89677 1.92203 1.92416 1.86145 2.07135 2.22689 1.98493 2.10620 1.95790 2.21886 1.98428 1.94437 1.87036 1.90155 1.89357 1.86511 1.95667 1.89509 1.92864 1.91906 1.89562 1.86669 1.96537 2.25382 2.06398 2.12458 1.95257 2.20604 1.96777 1.90885 1.90656 1.91089 1.91087 1.85551 2.11438 1.99575 2.17300 1.93658 1.94564 1.93748 1.88207 1.87817 1.88118 1.93621 1.80665 1.89694 1.95463 1.93994 1.92456 1.91680 1.93040 1.93658 1.88887 1.88868 1.90136 -3.11882 0.00149 -3.13570 0.00454 0.02422 -3.12844 1.49944 -2.68436 -0.63849 -1.14653 3.03800 0.98789 2.93419 0.83553 -1.21459 0.76908 -1.36346 2.87766 2.97420 0.84166 -1.20041 -2.97079 1.15574 -0.87864 1.11518 -1.04147 -3.07586 -3.14099 0.00216 -0.01949 3.12366 0.86283 -1.25061 2.99144 2.94514 0.83169 -1.20945 -1.29193 2.87781 0.83667 -0.28816 2.84949 1.82910 -1.31645 -2.41402 0.72362 2.91465 -0.20223 -1.22672 1.93959 0.82260 -2.29428 3.13112 -0.03342 -0.00705 3.11159 -3.12713 0.02112 0.01068 -3.12426 3.00416 0.88045 -1.16176 -1.09925 3.06022 1.01802 0.92520 -1.19851 3.04247 3.11014 0.97982 -1.04438 -1.06312 3.08974 1.06554 0.97399 -1.15633 3.10265 -0.00927 3.13089 3.12646 -0.01656 0.02677 -3.12632 -3.10785 0.02225 1.03299 3.13100 -1.05468 -3.12103 -1.02301 1.07449 -1.09325 1.00477 3.10227 3.06005 -1.13945 0.97272 1.05102 3.13470 -1.03631 -1.11036 0.97332 3.08550 0.00000 0.00007 0.00011 0.00000 0.00007 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00010 0.00001 0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 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-0.00007 0.00005 0.00012 -0.00018 -0.00006 0.00001 0.00000 0.00012 0.00019 0.00023 0.00079 0.00016 0.00073 0.00009 0.00065 -0.00065 -0.00007 -0.00075 -0.00017 -0.00063 -0.00006 0.00034 -0.00019 -0.00014 -0.00068 -0.00038 -0.00074 0.00016 -0.00020 0.00030 0.00034 0.00045 0.00008 0.00012 0.00023 0.00036 0.00040 0.00051 0.00046 0.00052 0.00047 0.00033 0.00039 0.00034 0.00036 0.00042 0.00038 -0.00010 -0.00018 0.00022 0.00014 -0.00008 0.00022 -0.00046 -0.00016 0.00007 0.00008 0.00008 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 -0.00071 -0.00070 -0.00053 -0.00065 -0.00064 -0.00048 -0.00069 -0.00068 -0.00051 0.00001 0.00031 0.00026 0.00004 0.00011 0.00005 0.00009 0.00010 0.00001 0.00004 -0.00005 -0.00011 0.00001 -0.00003 -0.00007 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00009 -0.00004 0.00002 -0.00009 0.00001 0.00001 -0.00011 -0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00008 0.00002 -0.00001 -0.00002 -0.00006 -0.00002 -0.00003 -0.00015 -0.00003 -0.00001 -0.00029 0.00012 -0.00018 0.00006 -0.00014 -0.00006 0.00002 0.00004 0.00004 0.00011 0.00012 -0.00013 0.00005 -0.00014 0.00006 0.00003 0.00000 -0.00005 -0.00006 0.00003 0.00003 0.00006 -0.00008 0.00009 -0.00001 -0.00004 0.00003 0.00001 -0.00035 -0.00015 0.00009 0.00024 0.00016 0.00005 0.00007 -0.00015 0.00000 0.00002 0.00009 -0.00002 0.00009 -0.00005 -0.00004 -0.00014 -0.00008 0.00022 -0.00008 0.00004 0.00005 -0.00003 0.00001 0.00000 -0.00015 0.00007 0.00008 -0.00001 -0.00006 0.00000 0.00005 0.00000 0.00004 0.00010 -0.00011 -0.00006 0.00000 0.00007 -0.00001 -0.00033 0.00008 -0.00003 0.00016 0.00000 0.00013 0.00045 0.00006 0.00011 0.00002 0.00010 0.00014 -0.00106 -0.00108 -0.00117 -0.00008 0.00000 -0.00011 0.00035 0.00042 0.00031 -0.00004 -0.00004 -0.00004 -0.00031 -0.00030 -0.00031 -0.00090 -0.00083 -0.00086 -0.00062 -0.00055 -0.00058 -0.00010 0.00001 0.00007 0.00017 0.00014 0.00032 0.00033 0.00000 0.00018 0.00020 0.00018 0.00036 0.00037 0.00001 0.00034 -0.00016 0.00016 -0.00017 0.00015 -0.00019 0.00025 -0.00024 0.00020 -0.00014 0.00030 0.00016 -0.00026 -0.00013 -0.00054 -0.00017 -0.00046 0.00015 -0.00015 0.00062 0.00066 0.00078 0.00035 0.00039 0.00051 0.00062 0.00066 0.00078 0.00054 0.00060 0.00054 0.00040 0.00046 0.00040 0.00044 0.00049 0.00044 -0.00009 -0.00019 0.00017 0.00007 0.00000 0.00004 -0.00031 -0.00027 0.00007 0.00008 0.00008 0.00005 0.00007 0.00006 0.00005 0.00006 0.00006 -0.00097 -0.00093 -0.00074 -0.00090 -0.00086 -0.00066 -0.00093 -0.00089 -0.00069 3.46226 3.41075 2.64740 2.82192 2.41894 2.81106 2.81148 2.80457 2.58291 1.95276 1.92030 2.91460 2.08912 2.11966 2.86531 2.09078 2.08624 2.84354 2.12684 2.09130 2.59621 2.76737 2.91484 2.12416 2.09322 2.92174 2.09347 2.09473 2.67958 2.74741 2.91742 2.09678 2.09616 2.09045 2.08911 2.09091 2.89481 2.08303 2.08588 2.09048 2.08386 2.08626 1.56394 2.02749 1.94280 1.95729 1.95220 2.00242 2.13925 2.14133 1.94724 1.88252 1.94222 1.91032 1.90658 1.87318 1.92881 1.91884 1.91970 1.91242 1.92436 1.85849 1.92075 1.93770 1.89672 1.92205 1.92419 1.86151 2.07127 2.22699 1.98492 2.10616 1.95792 2.21887 1.98393 1.94422 1.87045 1.90179 1.89372 1.86516 1.95673 1.89494 1.92864 1.91908 1.89571 1.86667 1.96546 2.25377 2.06394 2.12444 1.95248 2.20626 1.96769 1.90889 1.90662 1.91086 1.91088 1.85551 2.11423 1.99583 2.17307 1.93657 1.94557 1.93748 1.88212 1.87816 1.88121 1.93631 1.80654 1.89688 1.95463 1.94001 1.92455 1.91647 1.93049 1.93655 1.88903 1.88868 1.90148 -3.11838 0.00156 -3.13559 0.00456 0.02432 -3.12830 1.49838 -2.68544 -0.63967 -1.14660 3.03800 0.98777 2.93453 0.83595 -1.21428 0.76904 -1.36349 2.87762 2.97389 0.84136 -1.20071 -2.97169 1.15491 -0.87950 1.11456 -1.04202 -3.07644 -3.14108 0.00217 -0.01942 3.12383 0.86297 -1.25029 2.99177 2.94514 0.83188 -1.20925 -1.29176 2.87817 0.83704 -0.28814 2.84982 1.82893 -1.31628 -2.41419 0.72378 2.91446 -0.20198 -1.22696 1.93979 0.82246 -2.29397 3.13128 -0.03368 -0.00717 3.11105 -3.12729 0.02066 0.01083 -3.12441 3.00477 0.88110 -1.16098 -1.09890 3.06061 1.01853 0.92582 -1.19785 3.04325 3.11068 0.98042 -1.04384 -1.06272 3.09020 1.06595 0.97443 -1.15584 3.10309 -0.00937 3.13070 3.12663 -0.01649 0.02677 -3.12628 -3.10816 0.02198 1.03305 3.13109 -1.05460 -3.12098 -1.02294 1.07455 -1.09320 1.00483 3.10233 3.05908 -1.14039 0.97198 1.05013 3.13385 -1.03697 -1.11129 0.97244 3.08480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.004760 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.066416e-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 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 15 15 15 17 17 17 18 18 18 19 19 19 10 14 16 18 16 6 8 11 14 35 36 7 20 21 9 22 23 10 24 25 10 13 12 26 27 15 28 29 14 16 17 30 31 32 33 34 19 37 38 39 40 41 1.8321 1.8047 1.4008 1.4933 1.28 1.4875 1.4877 1.4841 1.3668 1.0333 1.0162 1.5424 1.1055 1.1217 1.5163 1.1064 1.104 1.5047 1.1255 1.1067 1.3739 1.4644 1.5425 1.1241 1.1077 1.5462 1.1078 1.1085 1.418 1.4539 1.5438 1.1096 1.1092 1.1062 1.1055 1.1065 1.5318 1.1023 1.1038 1.1062 1.1028 1.104 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 6 6 8 14 14 35 4 4 4 7 7 20 6 6 6 9 9 22 4 4 4 10 10 24 7 7 10 1 1 8 4 4 4 12 12 26 11 11 11 15 15 28 9 9 14 1 1 5 12 12 12 17 17 30 2 2 3 15 15 15 32 32 33 2 2 2 19 19 37 18 18 18 39 39 40 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 18 8 11 11 35 36 36 7 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 13 13 8 9 9 12 26 27 26 27 27 15 28 29 28 29 29 14 16 16 5 13 13 17 30 31 30 31 31 3 13 13 32 33 34 33 34 34 19 37 38 37 38 38 39 40 41 40 41 41 89.6084 116.1752 111.3157 112.1451 111.8697 114.7237 122.5802 122.6856 111.5766 107.8634 111.2794 109.4514 109.237 107.319 110.5054 109.949 109.9878 109.5815 110.2541 106.4821 110.0509 111.0249 108.6771 110.1241 110.2461 106.6534 118.6797 127.5917 113.7283 120.6766 112.1792 127.1312 113.6906 111.4042 107.164 108.951 108.4935 106.8629 112.1088 108.5808 110.5029 109.9542 108.611 106.9535 112.6073 129.1341 118.2576 121.7292 111.8738 126.397 112.745 109.3691 109.2381 109.4858 109.4848 106.313 121.1448 114.3483 124.5035 110.9578 111.4769 111.0096 107.8346 107.6111 107.7834 110.9364 103.5134 108.6868 111.992 111.1502 110.2691 109.8248 110.6041 110.9578 108.2242 108.2135 108.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 10 10 18 18 16 16 16 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 35 35 36 36 4 4 4 20 20 20 21 21 21 6 6 22 22 23 23 4 4 24 24 25 25 7 7 13 13 7 7 10 10 4 4 4 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 9 9 16 16 9 9 14 14 12 12 12 30 30 30 31 31 31 2 2 2 37 37 37 38 38 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 10 10 14 14 16 16 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 8 9 5 13 3 13 19 37 38 7 20 21 7 20 21 10 24 25 10 24 25 12 26 27 12 26 27 1 13 1 13 9 22 23 9 22 23 9 22 23 10 13 10 13 10 13 1 9 1 9 1 9 1 8 1 8 14 16 14 16 15 28 29 15 28 29 15 28 29 17 30 31 17 30 31 17 30 31 1 5 1 5 2 3 2 3 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 -178.6954 0.0856 -179.6624 0.2602 1.3874 -179.2466 85.9116 -153.8028 -36.583 -65.6911 174.0646 56.6017 168.1166 47.8723 -69.5907 44.0649 -78.1204 164.8778 170.409 48.2236 -68.7782 -170.2139 66.2193 -50.3425 63.8951 -59.6718 -176.2335 -179.9652 0.124 -1.1167 178.9725 49.4367 -71.6547 171.3966 168.7438 47.6524 -69.2963 -74.0224 164.8862 47.9375 -16.5101 163.2635 104.7994 -75.427 -138.3131 41.4604 166.9972 -11.587 -70.2857 111.1302 47.1316 -131.4525 179.4002 -1.9148 -0.4038 178.2812 -179.1711 1.2102 0.6119 -179.0068 172.1256 50.4458 -66.5639 -62.9823 175.3379 58.3282 53.0103 -68.6696 174.3207 178.1978 56.1395 -59.8387 -60.9125 177.0293 61.051 55.8054 -66.2528 177.769 -0.5313 179.3869 179.1329 -0.9488 1.5337 -179.1248 -178.0668 1.2748 59.1858 179.3934 -60.4287 -178.8218 -58.6142 61.5638 -62.6385 57.5691 177.7471 175.328 -65.2859 55.7327 60.2192 179.6052 -59.3761 -63.6187 55.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22699999999986 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8.482009 0.000000 4.056523 1.400804 1.279988 5.432414 2.923030 4.765512 3.307927 5.178830 2.635499 3.781995 6.888973 7.843841 1.453887 2.465103 9.301098 0.000000 7.960201 10.368187 11.498453 5.104063 10.581986 6.366799 7.560917 5.478403 7.801600 6.915182 3.943971 2.572905 9.134937 9.338419 1.543835 10.365675 0.000000 6.441259 1.493274 2.732659 6.771847 5.247469 5.755262 4.297789 6.975716 4.452083 5.798844 8.112724 9.233814 3.764341 4.921304 10.560629 2.457146 11.746871 0.000000 7.076954 2.492209 3.311845 7.502529 5.778120 6.326360 5.016436 7.654788 5.181260 6.488291 8.775250 10.024983 4.485748 5.551223 11.302069 3.230913 12.576694 1.531826 0.000000 5.642679 4.876143 6.737649 2.108024 7.169952 1.105514 2.176417 3.396141 3.459693 3.814991 2.597984 4.010946 4.800721 5.848807 4.936060 5.459482 6.359209 6.042918 6.617912 0.000000 4.670394 4.777242 6.234089 2.163790 6.303052 1.121688 2.185684 2.711033 2.877396 3.001999 2.828804 4.292563 4.167543 5.004466 5.330923 5.026497 6.741180 6.066591 6.382182 1.794059 0.000000 4.660281 2.944651 4.751272 2.859210 5.498556 2.183460 1.106379 3.570825 2.155853 3.108945 4.130279 5.152077 3.091150 4.308432 6.443431 3.508145 7.608372 4.182248 5.166881 2.437761 3.093763 0.000000 4.770328 2.458641 4.362745 3.451516 5.341012 2.182178 1.103998 3.941048 2.162632 3.306437 4.638171 5.949033 2.900372 4.214653 7.168269 3.127763 8.488171 3.661187 4.148435 2.575434 2.442711 1.770867 0.000000 3.235216 6.118106 6.801190 2.163679 5.757593 2.887981 3.670458 1.125485 3.249071 2.167096 2.654681 3.288747 4.419238 4.502435 4.536613 5.769016 5.554158 7.589815 8.082989 3.811876 2.700587 4.418545 4.416663 0.000000 3.049778 6.233493 6.827026 2.119548 5.656574 3.391512 3.884702 1.106659 3.341514 2.154402 2.772413 2.745758 4.447149 4.427248 4.231978 5.826787 4.937424 7.716763 8.513070 4.208150 3.769666 4.230609 4.893315 1.790336 0.000000 5.555908 7.159196 8.451371 2.164156 7.929346 2.803172 4.269471 2.745393 4.694880 4.072118 1.124074 2.183825 6.116537 6.592980 2.827755 7.255729 4.243922 8.527580 9.017313 3.016853 2.705338 4.800100 4.928586 2.455070 3.201689 0.000000 6.239544 6.869605 8.485826 2.097524 8.370044 2.604229 3.981853 3.396496 4.816035 4.538528 1.107676 2.165692 6.274689 7.004300 2.733906 7.226468 4.195402 8.133388 8.801132 2.247852 3.079883 4.122723 4.679093 3.664670 3.761252 1.792444 0.000000 5.804533 7.656534 8.828743 2.709445 8.177297 4.055783 4.977432 3.307089 5.232440 4.540638 2.166934 1.107814 6.542931 6.902411 2.187914 7.688207 2.833020 9.017058 9.952565 4.161455 4.736927 4.889352 5.986852 3.867328 2.852464 3.093289 2.540089 0.000000 5.233909 8.046289 8.948251 2.861552 7.893999 4.267233 5.321456 2.788448 5.264972 4.233705 2.192219 1.108474 6.544837 6.650745 2.171008 7.862069 2.771937 9.498541 10.262920 4.670379 4.573602 5.580220 6.285497 2.874196 2.246319 2.513942 3.091948 1.781044 0.000000 7.440823 9.512241 10.781178 4.200087 10.038395 5.169001 6.590874 4.694440 6.982914 6.185225 2.773918 2.181683 8.397343 8.731007 1.109577 9.595621 2.181149 10.879919 11.488207 5.129470 5.257352 6.879902 7.349610 4.468553 4.574550 2.577658 3.011894 3.100232 2.541082 0.000000 7.867581 9.235293 10.721226 4.138758 10.285588 5.055180 6.368960 5.044002 6.997499 6.426879 2.801111 2.179731 8.431925 8.949766 1.109235 9.495575 2.180881 10.515782 11.271786 4.740629 5.463301 6.381135 7.156255 5.190255 4.905748 3.196653 2.512253 2.523530 3.087262 1.775662 0.000000 8.031728 10.296520 11.417985 5.246286 10.553773 6.552527 7.599946 5.672437 7.835819 7.009426 4.275741 2.833588 9.120668 9.336767 2.197477 10.306281 1.106234 11.642900 12.585744 6.518435 7.089379 7.495967 8.578679 5.952192 5.030080 4.817938 4.454998 2.644002 3.118545 3.107495 2.549809 0.000000 9.018645 11.318333 12.526405 6.033392 11.652499 7.204548 8.471412 6.481964 8.798935 7.941673 4.760139 3.536871 10.160423 10.397320 2.203496 11.372710 1.105529 12.675648 13.472473 7.095699 7.524056 8.520920 9.351613 6.480556 6.000470 4.942327 4.863812 3.841383 3.795129 2.531428 2.524653 1.787475 0.000000 7.626410 10.557693 11.487382 5.304574 10.326160 6.648850 7.797349 5.374405 7.834488 6.800135 4.264303 2.844214 9.101195 9.140102 2.198315 10.411178 1.106475 11.984917 12.790511 6.813600 6.937672 7.936846 8.750014 5.341714 4.720252 4.433733 4.759900 3.212674 2.589081 2.543864 3.107660 1.785695 1.787089 0.000000 3.697416 3.902914 1.878848 6.825958 1.033335 6.544352 5.307884 6.047365 4.065242 4.553753 8.259985 8.948765 2.648200 2.029134 10.471867 2.524608 11.327504 4.589018 5.076561 7.445512 6.675183 5.610833 5.361978 6.495684 6.433754 8.539270 8.855366 8.817904 8.665656 10.738283 10.889360 11.271993 12.393131 11.139429 0.000000 2.942563 5.330513 3.621333 6.859106 1.016207 6.911473 5.957223 5.766427 4.491210 4.424755 8.179851 8.639292 3.403379 2.096833 10.146326 3.939040 10.833710 6.246544 6.741191 7.929960 6.984567 6.355746 6.249276 6.090743 5.935518 8.390767 8.954200 8.567345 8.147259 10.377982 10.727537 10.814227 11.909197 10.480678 1.798501 0.000000 7.071003 2.052839 3.725434 6.813263 6.141030 5.763042 4.379430 7.237205 4.845670 6.210950 8.075291 9.199202 4.423434 5.683451 10.453251 3.279955 11.651865 1.102282 2.196845 5.855435 6.190001 4.053752 3.752055 7.915394 7.964039 8.566053 7.953119 8.921008 9.584614 10.823394 10.296219 11.501142 12.540348 11.987486 5.544980 7.146063 0.000000 6.581279 2.122372 2.395282 7.396476 5.012114 6.527544 5.010161 7.472589 4.918393 6.195059 8.796508 9.808795 3.987235 4.933592 11.194174 2.576459 12.296834 1.103808 2.187474 6.887789 6.893763 4.816163 4.531381 8.141801 8.111027 9.263481 8.882261 9.518632 10.009602 11.568792 11.194431 12.130242 13.264408 12.489751 4.228208 5.961282 1.810090 0.000000 8.136353 3.446430 4.107918 8.520450 6.679894 7.321632 6.020272 8.729306 6.248719 7.569646 9.773209 11.028567 5.528580 6.560326 12.283116 4.205315 13.564592 2.172483 1.106244 7.527422 7.399979 6.074966 5.140170 9.175663 9.576009 10.035399 9.736290 10.922097 11.305715 12.486033 12.201189 13.546339 14.447245 13.814156 5.893302 7.620501 2.540167 2.550489 0.000000 6.713031 2.797581 2.847351 7.699863 5.167138 6.599838 5.296890 7.643235 5.171794 6.378422 9.010581 10.229892 4.274616 5.122816 11.555202 3.046831 12.800774 2.179791 1.102761 7.047725 6.549261 5.596312 4.492824 7.991607 8.489996 9.180411 9.162938 10.209910 10.352745 11.695461 11.626186 12.848983 13.725744 12.922207 4.425653 6.071096 3.108290 2.510693 1.789661 0.000000 7.155286 2.727992 4.008402 7.113215 6.234449 5.814828 4.677650 7.378322 5.069157 6.357684 8.279933 9.621236 4.650596 5.812637 10.814132 3.634208 12.158934 2.185206 1.104013 6.019935 5.764880 4.941443 3.673980 7.719691 8.317964 8.442113 8.242583 9.635008 9.912627 10.929391 10.743591 12.237554 13.004186 12.410276 5.667134 7.203364 2.550925 3.106052 1.790554 1.795894 0.000000 0.6166952 0.1452462 0.1212043 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= 228 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 11030 LenP2D= 34181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1203.08195847274 -1203.11712395702 -0.035165484272 -1203.44973989232 -0.332615935304 -1203.33060104582 0.119138846502 -1203.53853168628 -0.207930640463 -1203.55013017408 -0.011598487795 -1203.55151371803 -0.001383543954 -1203.55182588805 -0.000312170018 -1203.55184009062 -0.000014202569 -1203.55180466750 0.000035423117 -1203.55180560656 -0.000000939058 -1203.55180535246 0.000000254100 -1203.55180679011 -0.000001437655 -1203.55180688322 -0.000000093106 -1203.55180688483 -0.000000001613 -1203.55180688494 -0.000000000109 -1203.55180688495 -0.000000000009 -1203.55180688495 -0.000000000001 -1203.55180688 18 1.199285964678e+03 -6.003257296249e+03 2.010765066742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90362589e-02 -8.36287012e-03 3.89917725e-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 40 41 16 8 8 7 7 6 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 -0.002770466 0.041949224 0.009640790 -0.015627899 -0.008553906 -0.002481575 0.062929934 0.032882346 0.000478515 0.000627420 -0.008464467 0.017288639 0.019699242 0.005284927 -0.001253187 0.000069930 0.001775105 -0.011241448 -0.003675668 -0.016786294 -0.002417674 -0.014220457 -0.002342921 -0.012526262 0.007462788 -0.009251362 -0.001669234 -0.004360820 -0.018653576 -0.003415820 0.006471086 0.003364728 -0.017131889 -0.000408746 -0.003752936 0.001730588 -0.004459896 -0.003995445 -0.001089831 0.001400288 -0.006539576 -0.001063191 -0.000798428 0.000511794 0.000742036 -0.044235039 -0.011507601 0.001388256 -0.005851957 -0.000677293 -0.000421741 -0.002565086 -0.004573077 -0.007740138 0.007155085 0.000869010 0.007660148 -0.000461021 0.003786675 0.001176003 -0.000129339 0.001281549 0.004872059 -0.001684651 -0.001322603 0.003742448 -0.005550553 0.004613293 -0.000763274 -0.003199070 -0.001584176 0.003093039 0.002191451 -0.001170395 0.005640989 0.001237869 0.002071575 0.005165725 0.001565307 0.003659442 -0.000940247 0.000640207 -0.002623461 0.001758664 -0.001476728 0.001303204 0.002373976 0.000239226 0.000476213 0.001408819 0.001049006 -0.000715169 -0.000724422 0.001780722 -0.000736392 -0.006160456 -0.006778814 -0.001690294 0.000804140 0.000900830 0.006343410 0.002419670 -0.003811495 -0.005776225 -0.000641540 -0.002760822 0.011237608 0.002757638 0.006995750 -0.002205832 -0.000437305 0.001684963 -0.002369796 0.000276955 0.004263520 -0.004728377 -0.002287373 0.001044358 0.001911409 -0.000905063 -0.004582024 -0.003300337 0.000892570 0.062929934 0.010211256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.56801288821 -1203.56802448279 -0.000011594577 -1203.56802402854 0.000000454246 -1203.56802460193 -0.000000573392 -1203.56802461131 -0.000000009374 -1203.56802461479 -0.000000003487 -1203.56802461515 -0.000000000359 -1203.56802461518 -0.000000000023 -1203.56802461519 -0.000000000017 -1203.56802462 9 1.198473066431e+03 -5.960724965930e+03 1.989946305824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V -88.112190 -18.791025 -18.744125 -14.020970 -13.985939 -10.016328 -9.982514 -9.947969 -9.927419 -9.920102 -9.913647 -9.913569 -9.908943 -9.908563 -9.890394 -9.889248 -9.887638 -9.886040 -9.879924 -7.713992 -5.736414 -5.731596 -5.724513 -0.989095 -0.911327 -0.860152 -0.841020 -0.783383 -0.716441 -0.707662 -0.692512 -0.678007 -0.659971 -0.638635 -0.593484 -0.585472 -0.557643 -0.539247 -0.531047 -0.513723 -0.500382 -0.492801 -0.459264 -0.442392 -0.435091 -0.417742 -0.412649 -0.409119 -0.399486 -0.393744 -0.387905 -0.375342 -0.371749 -0.368898 -0.360243 -0.356374 -0.345183 -0.343884 -0.330393 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-0.08288 0.21083 -0.40696 -1.15784 -0.53110 -0.20761 -0.29107 -0.54397 0.02643 -0.19852 0.18953 0.00658 -0.08976 -0.13459 0.09367 -0.53937 1.38115 0.33629 -0.35496 -0.01327 1.10517 0.87241 0.41160 -0.30277 -0.62934 -0.41105 0.46810 -0.13810 -0.15988 0.31362 0.20717 0.08216 -0.12092 0.09302 0.22245 0.04682 0.10573 -0.21851 -0.05123 -0.04015 0.07005 0.07875 0.02660 -0.04999 0.13859 -0.00100 -0.00255 0.00562 0.00533 0.00374 -0.11975 0.01104 0.01413 -0.02558 -0.00844 -0.01859 -0.12281 -0.02613 0.01340 0.00088 0.00697 0.01450 0.00050 0.00093 0.00262 -0.00218 -0.00529 0.00102 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74105 1.22733 0.97816 1.00640 1.08930 0.83360 1.79029 1.79748 1.80801 0.21182 0.21051 0.20939 0.59884 0.69393 0.82175 0.33661 0.53470 0.87406 1.13239 0.85929 0.94800 0.90957 1.14050 1.02571 1.25035 0.35217 0.20963 0.46052 1.13248 0.85926 0.96263 0.87802 1.08390 1.22226 1.08327 0.27493 0.42326 0.43072 1.15943 0.83083 0.83271 0.76420 0.90005 0.88373 1.21713 0.07092 0.03180 0.38445 1.15906 0.83132 0.81840 0.75481 0.98887 0.99013 1.17166 0.19630 0.19771 0.49618 1.17434 0.81418 0.72979 0.63815 0.85327 0.86426 0.90793 0.05420 0.14748 0.20600 1.17424 0.81413 0.72459 0.64215 0.88599 0.87092 0.92813 0.08140 0.15224 0.19957 1.17429 0.81413 0.72768 0.66685 0.88495 0.84018 0.92456 0.08864 0.09741 0.16956 1.17435 0.81382 0.75013 0.37613 0.88754 0.90698 0.79875 -0.09908 -0.22931 0.15192 1.17434 0.81386 0.72349 0.76780 0.91284 0.79181 0.87929 0.05135 0.02257 0.31118 1.17436 0.81416 0.73315 0.62132 0.79662 0.91370 0.91167 0.02240 0.15419 0.19028 1.17429 0.81422 0.72500 0.61724 0.86006 0.88937 0.91001 0.04758 0.15267 0.18685 1.17416 0.81398 0.73476 0.42406 0.89438 0.86517 0.90578 -0.01143 -0.13713 0.24755 1.17444 0.81390 0.74830 0.62364 0.82769 0.91156 0.80168 0.01193 0.08517 0.24002 1.17430 0.81429 0.72306 0.61319 0.85328 0.88999 0.90698 0.06233 0.14924 0.16319 1.17458 0.81371 0.79510 0.26407 0.90339 0.79343 0.75810 0.07772 0.04896 0.17134 1.17426 0.81436 0.72499 0.68500 0.89507 0.89620 0.90800 0.18830 0.19285 0.21492 1.17444 0.81419 0.75051 0.60105 0.76795 0.88660 0.91798 0.09348 0.12593 0.12258 1.17423 0.81439 0.72820 0.67263 0.91139 0.92650 0.87828 0.19626 0.22212 0.14442 0.51694 0.26729 0.51072 0.30382 0.51044 0.25790 0.50913 0.26177 0.50750 0.29986 0.51415 0.24565 0.51042 0.32415 0.51630 0.27696 0.51120 0.27873 0.51618 0.28266 0.51372 0.29450 0.51407 0.29202 0.51077 0.27679 0.51136 0.27238 0.51083 0.28019 0.46046 0.15383 0.49238 0.19635 0.51643 0.26553 0.51013 0.25549 0.50747 0.27870 0.50834 0.24026 0.50898 0.26841 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 41 S O O N N C 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 0.236771 -0.288129 -0.350719 -0.075249 -0.604433 -0.389596 -0.473354 -0.388257 0.468773 -0.448549 -0.331847 -0.377290 0.088718 -0.238338 -0.349866 0.199597 -0.693952 -0.254699 -0.668432 0.215771 0.185460 0.231654 0.229100 0.192642 0.240205 0.165427 0.206735 0.210064 0.201161 0.191784 0.193917 0.212438 0.216258 0.208985 0.385711 0.311270 0.218043 0.234382 0.213831 0.251406 0.222607 0.00000 -2.00881811e-01 -1.33997357e-01 3.35241993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5106 -0.3406 0.8521 1.0501 -114.5928 -106.9795 -125.0308 0.0430 -1.9174 2.1933 0.9416 8.5549 -9.4965 0.0430 -1.9174 2.1933 36.9905 7.6397 -2.8552 70.7630 -22.8670 2.7553 16.6074 -12.7333 0.2077 8.9044 -9315.3458 -1869.9097 -350.0702 65.8018 -81.3419 258.1133 -49.1701 -62.9202 -86.5079 -1666.3894 -1624.3539 -417.5189 30.8653 -20.2517 29.8595 0 -1203.5680246 4.176E-9 3.007E-5 0.7000272,6.3603586,-7.0603858,0.0319364,-1.4255078,1.630691 C01 [X(C14H22N2O2S1)] -0.2008818 -0.1339974 0.335242 @ -0.000069458 0.000034424 0.000016166 -0.000020531 -0.000120967 -0.000048938 0.000072649 0.000010855 -0.000006371 0.000015372 0.000012724 -0.000059961 -0.000017460 0.000045993 0.000009526 0.000033862 -0.000037786 0.000023703 -0.000025440 0.000026149 0.000041850 -0.000021197 0.000035363 0.000025576 0.000014089 -0.000028657 -0.000002533 0.000011547 -0.000029265 0.000017224 -0.000083327 -0.000001785 0.000025755 0.000007307 0.000013791 0.000011281 -0.000019175 0.000052947 -0.000013386 0.000115228 -0.000078537 -0.000027797 0.000023326 -0.000003443 0.000005183 -0.000086131 0.000094804 0.000046977 -0.000010941 0.000015910 -0.000010497 0.000036482 0.000000573 -0.000001370 0.000021313 0.000017466 0.000068748 -0.000001123 0.000002329 -0.000006479 0.000003707 0.000000784 -0.000010865 -0.000007392 0.000005641 -0.000010138 -0.000002823 -0.000001005 -0.000006152 0.000003369 -0.000008649 -0.000009446 -0.000016519 -0.000003402 -0.000010586 0.000025489 -0.000004777 -0.000014621 0.000003919 -0.000012085 -0.000003665 0.000009455 -0.000004421 0.000000514 0.000015753 0.000015129 -0.000001023 -0.000005179 0.000002590 -0.000005515 -0.000002026 -0.000001415 0.000000968 0.000001738 0.000003268 0.000011096 0.000014561 0.000003008 0.000002766 0.000002570 -0.000005055 -0.000004120 0.000020758 -0.000009328 -0.000000904 -0.000016602 -0.000023649 0.000005623 -0.000009637 -0.000003677 -0.000004314 -0.000014421 0.000004365 -0.000001589 -0.000021370 -0.000008531 -0.000026178 -0.000003083 -0.000013851 -0.000014359 0.000001342 0.000002174 -0.000012150 260.22699999999986 AuxInfo=1/0/N:17,19,15,18,12,7,11,6,8,9,10,13,14,16,5,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.1/rA:41SOO1NNCCCC3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s1s8s9;s4;s11;s9;s1s5s13;s12;s2s3s13;s15;s2;s18;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s17;s17;s17;s5;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000207321 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:17,19,15,18,12,7,11,6,8,9,10,13,14,16,5,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.1/rA:41SOO1NNCCCC3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s1s8s9;s4;s11;s9;s1s5s13;s12;s2s3s13;s15;s2;s18;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s17;s17;s17;s5;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9009.inp" -scrdir="/scratch/" chk=000207321-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207321 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 32 16 16 14 14 12 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 31.9720718 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 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 0 2 2 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 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 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| 0.000144 0.000047 0.063814 0.019301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.444766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.7375874409 242 556 242 76 76 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 41 41 41 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 0 260.22699999999986 AuxInfo=1/0/N:17,19,15,18,12,7,11,6,8,9,10,13,14,16,5,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.1/rA:41SOO1NNCCCC3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s1s8s9;s4;s11;s9;s1s5s13;s12;s2s3s13;s15;s2;s18;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s17;s17;s17;s5;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061251 0.000000 4.643922 2.335664 0.000000 4.174627 5.361828 6.642572 0.000000 2.778442 4.315575 2.678740 6.293141 0.000000 4.569616 4.434534 6.028063 1.487521 6.192912 0.000000 4.118683 2.930533 4.586144 2.505826 5.119366 1.542395 0.000000 2.904151 5.489186 6.254414 1.487723 5.353468 2.456611 3.013008 0.000000 2.672962 2.959172 3.798540 2.871035 3.715893 2.513289 1.516294 2.578290 0.000000 1.832146 4.309695 4.789372 2.452063 3.908068 2.752658 2.487198 1.504738 1.373867 0.000000 5.362016 6.745590 8.106988 1.484060 7.679599 2.465655 3.826118 2.461829 4.325943 3.777495 0.000000 5.755607 7.835864 9.004000 2.534040 8.269111 3.850860 5.011305 3.041417 5.262493 4.466353 1.542513 0.000000 2.678573 2.399033 2.420839 4.318669 2.485787 3.917441 2.674478 3.833666 1.464426 2.377235 5.777467 6.636306 0.000000 1.804728 3.698650 2.857016 4.930039 1.366811 4.853612 3.861858 4.036945 2.398313 2.562930 6.323103 6.965679 1.418033 0.000000 7.236670 9.201940 10.486686 3.893323 9.789712 5.009197 6.317294 4.496447 6.718738 5.956599 2.562268 1.546163 8.124292 8.482008 0.000000 4.056523 1.400804 1.279989 5.432413 2.923031 4.765512 3.307927 5.178829 2.635498 3.781994 6.888973 7.843840 1.453887 2.465103 9.301097 0.000000 7.960200 10.368187 11.498453 5.104063 10.581985 6.366799 7.560917 5.478403 7.801600 6.915182 3.943970 2.572905 9.134937 9.338419 1.543836 10.365675 0.000000 6.441259 1.493274 2.732659 6.771847 5.247468 5.755261 4.297788 6.975716 4.452082 5.798844 8.112724 9.233814 3.764340 4.921303 10.560628 2.457145 11.746871 0.000000 7.076954 2.492209 3.311845 7.502529 5.778121 6.326359 5.016436 7.654787 5.181260 6.488291 8.775250 10.024982 4.485748 5.551223 11.302068 3.230914 12.576694 1.531826 0.000000 5.642679 4.876142 6.737649 2.108024 7.169952 1.105515 2.176417 3.396141 3.459693 3.814991 2.597984 4.010946 4.800721 5.848807 4.936060 5.459482 6.359210 6.042918 6.617911 0.000000 4.670394 4.777242 6.234089 2.163789 6.303052 1.121689 2.185684 2.711033 2.877396 3.002000 2.828804 4.292563 4.167543 5.004466 5.330923 5.026497 6.741180 6.066591 6.382182 1.794059 0.000000 4.660281 2.944651 4.751273 2.859210 5.498556 2.183460 1.106379 3.570824 2.155853 3.108945 4.130279 5.152076 3.091150 4.308432 6.443430 3.508145 7.608372 4.182248 5.166882 2.437761 3.093763 0.000000 4.770329 2.458641 4.362745 3.451516 5.341012 2.182177 1.103998 3.941047 2.162632 3.306437 4.638171 5.949033 2.900372 4.214654 7.168268 3.127763 8.488171 3.661188 4.148435 2.575433 2.442711 1.770867 0.000000 3.235216 6.118106 6.801190 2.163679 5.757592 2.887980 3.670458 1.125485 3.249071 2.167097 2.654681 3.288747 4.419238 4.502435 4.536613 5.769016 5.554159 7.589814 8.082989 3.811876 2.700587 4.418545 4.416663 0.000000 3.049777 6.233493 6.827026 2.119549 5.656573 3.391512 3.884702 1.106659 3.341514 2.154402 2.772413 2.745758 4.447149 4.427248 4.231978 5.826786 4.937424 7.716762 8.513070 4.208150 3.769665 4.230609 4.893315 1.790335 0.000000 5.555908 7.159196 8.451371 2.164156 7.929346 2.803172 4.269472 2.745393 4.694881 4.072119 1.124074 2.183825 6.116537 6.592980 2.827755 7.255728 4.243922 8.527580 9.017313 3.016854 2.705337 4.800100 4.928585 2.455070 3.201689 0.000000 6.239544 6.869604 8.485825 2.097524 8.370043 2.604229 3.981853 3.396496 4.816035 4.538528 1.107676 2.165692 6.274688 7.004300 2.733906 7.226467 4.195402 8.133387 8.801131 2.247852 3.079883 4.122722 4.679092 3.664671 3.761252 1.792444 0.000000 5.804533 7.656534 8.828743 2.709446 8.177297 4.055783 4.977433 3.307089 5.232440 4.540639 2.166934 1.107814 6.542931 6.902411 2.187913 7.688208 2.833019 9.017059 9.952566 4.161456 4.736927 4.889352 5.986852 3.867328 2.852464 3.093290 2.540089 0.000000 5.233909 8.046289 8.948251 2.861553 7.893999 4.267233 5.321456 2.788448 5.264972 4.233705 2.192218 1.108474 6.544836 6.650745 2.171008 7.862068 2.771937 9.498540 10.262920 4.670379 4.573602 5.580219 6.285497 2.874196 2.246319 2.513942 3.091948 1.781043 0.000000 7.440823 9.512242 10.781178 4.200087 10.038395 5.169002 6.590874 4.694440 6.982915 6.185225 2.773918 2.181683 8.397343 8.731008 1.109578 9.595621 2.181150 10.879919 11.488207 5.129470 5.257353 6.879902 7.349610 4.468553 4.574550 2.577659 3.011894 3.100232 2.541082 0.000000 7.867581 9.235293 10.721227 4.138758 10.285588 5.055180 6.368960 5.044002 6.997499 6.426880 2.801111 2.179731 8.431925 8.949767 1.109235 9.495575 2.180881 10.515782 11.271786 4.740629 5.463301 6.381135 7.156255 5.190255 4.905748 3.196653 2.512253 2.523530 3.087261 1.775662 0.000000 8.031729 10.296520 11.417986 5.246286 10.553773 6.552527 7.599946 5.672438 7.835819 7.009427 4.275741 2.833588 9.120668 9.336768 2.197477 10.306281 1.106234 11.642900 12.585744 6.518435 7.089379 7.495966 8.578679 5.952193 5.030080 4.817938 4.454999 2.644002 3.118545 3.107496 2.549809 0.000000 9.018645 11.318334 12.526406 6.033393 11.652499 7.204548 8.471412 6.481964 8.798935 7.941674 4.760140 3.536872 10.160422 10.397321 2.203497 11.372710 1.105529 12.675648 13.472473 7.095699 7.524057 8.520920 9.351613 6.480557 6.000470 4.942327 4.863813 3.841382 3.795129 2.531428 2.524654 1.787475 0.000000 7.626409 10.557693 11.487382 5.304574 10.326159 6.648850 7.797349 5.374405 7.834488 6.800135 4.264303 2.844215 9.101195 9.140102 2.198316 10.411177 1.106475 11.984917 12.790511 6.813601 6.937672 7.936846 8.750014 5.341715 4.720252 4.433733 4.759900 3.212674 2.589081 2.543865 3.107660 1.785695 1.787089 0.000000 3.697416 3.902914 1.878848 6.825958 1.033335 6.544352 5.307884 6.047365 4.065242 4.553753 8.259985 8.948765 2.648201 2.029134 10.471867 2.524609 11.327504 4.589017 5.076561 7.445512 6.675183 5.610833 5.361979 6.495684 6.433754 8.539271 8.855366 8.817904 8.665657 10.738283 10.889361 11.271994 12.393132 11.139429 0.000000 2.942563 5.330513 3.621333 6.859106 1.016206 6.911473 5.957222 5.766426 4.491210 4.424754 8.179851 8.639291 3.403379 2.096832 10.146325 3.939040 10.833709 6.246543 6.741191 7.929959 6.984566 6.355746 6.249276 6.090742 5.935518 8.390767 8.954199 8.567345 8.147259 10.377982 10.727537 10.814227 11.909197 10.480678 1.798501 0.000000 7.071003 2.052839 3.725434 6.813263 6.141030 5.763042 4.379430 7.237204 4.845670 6.210950 8.075292 9.199202 4.423433 5.683451 10.453250 3.279955 11.651865 1.102282 2.196845 5.855435 6.190001 4.053752 3.752056 7.915394 7.964039 8.566053 7.953118 8.921009 9.584613 10.823394 10.296219 11.501142 12.540349 11.987486 5.544980 7.146063 0.000000 6.581279 2.122372 2.395282 7.396476 5.012114 6.527544 5.010161 7.472589 4.918393 6.195059 8.796509 9.808795 3.987235 4.933592 11.194173 2.576459 12.296834 1.103808 2.187474 6.887789 6.893763 4.816164 4.531381 8.141801 8.111027 9.263481 8.882261 9.518633 10.009602 11.568793 11.194431 12.130243 13.264409 12.489751 4.228208 5.961282 1.810089 0.000000 8.136353 3.446430 4.107918 8.520450 6.679895 7.321632 6.020272 8.729305 6.248719 7.569646 9.773209 11.028566 5.528580 6.560326 12.283116 4.205315 13.564591 2.172483 1.106244 7.527421 7.399979 6.074967 5.140170 9.175663 9.576009 10.035399 9.736289 10.922097 11.305714 12.486033 12.201188 13.546339 14.447245 13.814156 5.893303 7.620501 2.540166 2.550489 0.000000 6.713031 2.797580 2.847351 7.699863 5.167138 6.599838 5.296890 7.643235 5.171794 6.378421 9.010581 10.229892 4.274616 5.122815 11.555201 3.046831 12.800774 2.179790 1.102761 7.047724 6.549261 5.596312 4.492824 7.991607 8.489996 9.180411 9.162937 10.209911 10.352745 11.695461 11.626186 12.848983 13.725744 12.922207 4.425653 6.071096 3.108290 2.510692 1.789661 0.000000 7.155287 2.727992 4.008402 7.113215 6.234449 5.814828 4.677650 7.378322 5.069157 6.357685 8.279933 9.621236 4.650596 5.812637 10.814132 3.634208 12.158934 2.185206 1.104013 6.019934 5.764880 4.941444 3.673980 7.719691 8.317964 8.442113 8.242583 9.635009 9.912627 10.929392 10.743591 12.237555 13.004186 12.410276 5.667135 7.203364 2.550925 3.106052 1.790553 1.795895 0.000000 C14H22N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:17,19,15,18,12,7,11,6,8,9,10,13,14,16,5,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.1/rA:41SOO1NNCCCC3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s1s8s9;s4;s11;s9;s1s5s13;s12;s2s3s13;s15;s2;s18;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s17;s17;s17;s5;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6166952 0.1452463 0.1212043 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= 13203 NPrTT= 65444 LenC2= 11030 LenP2D= 34181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1203.11532084989 -1203.10203055974 0.013290290143 -1203.43070167758 -0.328671117833 -1203.21634422667 0.214357450906 -1203.53160489844 -0.315260671769 -1203.56342238660 -0.031817488161 -1203.56704017337 -0.003617786768 -1203.56782032332 -0.000780149947 -1203.56784785222 -0.000027528906 -1203.56785626602 -0.000008413795 -1203.56800650621 -0.000150240198 -1203.56800810005 -0.000001593836 -1203.56800747822 0.000000621825 -1203.56800840331 -0.000000925090 -1203.56800846441 -0.000000061091 -1203.56800846566 -0.000000001253 -1203.56800846589 -0.000000000231 -1203.56800846593 -0.000000000039 -1203.56800846592 0.000000000008 -1203.56800847 19 1.198473079430e+03 -5.960725014759e+03 1.989946339422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.75D+02 1.03D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.08D+02 3.76D+00. 123 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 6.76D-01 8.54D-02. 123 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.17D-04 1.46D-03. 67 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.76D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.92D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.04D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-14 Solved reduced A of dimension 569 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.054 -8.202 208.173 -8.722 2.393 119.461 402.069 -14.238 399.292 -29.177 15.617 200.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4040.800S 2017-11-13T23:15:14.000+01:00 -88.11219 -18.79103 -18.74412 -14.02098 -13.98592 -10.01633 -9.98251 -9.94797 -9.92742 -9.92011 -9.91365 -9.91357 -9.90895 -9.90856 -9.89039 -9.88925 -9.88764 -9.88604 -9.87993 -7.71399 -5.73641 -5.73159 -5.72451 -0.98910 -0.91133 -0.86015 -0.84102 -0.78338 -0.71644 -0.70766 -0.69251 -0.67801 -0.65997 -0.63864 -0.59348 -0.58547 -0.55764 -0.53925 -0.53105 -0.51372 -0.50038 -0.49280 -0.45927 -0.44239 -0.43509 -0.41774 -0.41265 -0.40912 -0.39949 -0.39375 -0.38791 -0.37534 -0.37175 -0.36890 -0.36024 -0.35637 -0.34518 -0.34388 -0.33039 -0.32804 -0.32559 -0.32128 -0.31379 -0.31120 -0.29997 -0.28991 -0.28545 -0.28269 -0.27641 -0.27060 -0.25904 -0.24225 -0.22257 -0.21672 -0.16540 -0.15932 -0.05378 -0.01590 -0.01226 0.03999 0.06449 0.07727 0.07965 0.08469 0.08811 0.09992 0.10227 0.10951 0.11113 0.11513 0.13171 0.13987 0.14190 0.15074 0.15416 0.15690 0.15924 0.16488 0.16705 0.17086 0.17301 0.17718 0.18102 0.18840 0.19183 0.19403 0.19632 0.20181 0.20549 0.20797 0.21043 0.22774 0.23170 0.23545 0.24580 0.24899 0.25302 0.25907 0.26451 0.26753 0.27459 0.28046 0.28213 0.29860 0.30326 0.30812 0.31095 0.31432 0.31919 0.32358 0.33195 0.33726 0.34610 0.35916 0.36543 0.37074 0.38308 0.38492 0.39399 0.40123 0.40733 0.40993 0.41666 0.41946 0.42678 0.43397 0.44091 0.45158 0.46042 0.47207 0.48645 0.49831 0.50736 0.51746 0.53110 0.53546 0.54076 0.54728 0.55410 0.56843 0.57660 0.58661 0.61631 0.64770 0.65213 0.66441 0.70010 0.71656 0.73717 0.75198 0.78165 0.80212 0.82262 0.83234 0.85217 0.85896 0.86890 0.87783 0.89349 0.90968 0.92725 0.93575 0.95216 0.95466 0.96236 0.97441 0.99789 1.01473 1.01807 1.02955 1.04434 1.05682 1.08187 1.08783 1.09029 1.09469 1.09835 1.09998 1.11573 1.12966 1.14188 1.15379 1.16891 1.17954 1.19215 1.20229 1.21805 1.22686 1.23632 1.28821 1.30845 1.33263 1.35913 1.43489 1.46087 1.50225 1.62113 1.69956 1.77357 5.09931 5.12743 5.26524 7.52198 22.35089 22.49796 22.51571 22.54742 22.58966 22.59610 22.60521 22.62247 22.63872 22.65687 22.67513 22.69775 22.72592 22.80331 31.48865 31.55780 41.53512 41.57242 191.79839 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 41 S O O N N C 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 0.236684 -0.288114 -0.350702 -0.075192 -0.604476 -0.389671 -0.473299 -0.388198 0.468748 -0.448460 -0.332136 -0.377064 0.088645 -0.238224 -0.349989 0.199555 -0.693885 -0.254818 -0.668399 0.215806 0.185480 0.231647 0.229101 0.192659 0.240209 0.165487 0.206791 0.210019 0.201109 0.191801 0.193941 0.212422 0.216251 0.208968 0.385706 0.311282 0.218066 0.234409 0.213831 0.251412 0.222599 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 18 19 S O O N N C C C C C C C C C C C C C C 0.236684 -0.288114 -0.350702 -0.075192 0.092512 0.011615 -0.012551 0.044670 0.468748 -0.448460 0.040142 0.034064 0.088645 -0.238224 0.035753 0.199555 -0.056244 0.197658 0.019442 0.00000 -1.92648494e-01 -1.06718541e-01 3.49365202e-01 2.57053996e+02 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