Gaussian 09 GINC-KIMIK2102 CBGUSER 000003329 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.1970999999998 0 1 AuxInfo=1/0/N:18,16,15,17,12,14,9,13,11,10,8,19,7,3,4,5,6,2,1/CRV:8.3,9.3,10.3,12.3,15.1,17.1/rA:34SOOO1OO1NCCC3C3CC3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s4s7s9;s1;s3s9;s7s11;s2s11;s14;s15;s2s16;s12;s5s6s13;s8;s9;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31802.inp" -scrdir="/scratch/" chk=000003329.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003329 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 8 11 14 17 12 33 10 19 34 19 8 10 13 9 20 10 12 21 13 14 18 22 19 15 23 16 24 25 17 26 27 28 29 30 31 32 1.8309 1.7602 1.4388 1.4349 1.4274 0.9722 1.2103 1.3508 0.981 1.2197 1.4711 1.3658 1.3714 1.5391 1.0953 1.548 1.5108 1.0987 1.3442 1.489 1.5242 1.0966 1.4611 1.5212 1.0965 1.5082 1.0971 1.094 1.5125 1.0964 1.0931 1.0934 1.0953 1.0956 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 12 19 8 8 10 1 1 1 7 7 9 8 8 8 10 10 12 4 4 7 1 1 13 3 3 3 9 9 18 7 7 11 2 2 2 11 11 15 14 14 14 16 16 24 15 15 15 17 17 26 2 2 2 16 16 28 12 12 12 30 30 31 5 5 6 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 17 33 34 10 13 13 7 9 20 9 20 20 10 12 21 12 21 21 7 9 9 13 14 14 9 18 22 18 22 22 11 19 19 11 15 23 15 23 23 16 24 25 24 25 25 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 6 13 13 91.3799 108.6064 107.75 112.0471 95.787 114.2447 125.1841 104.8988 117.1703 114.5869 87.3101 111.9609 116.6476 86.0285 114.9857 115.3753 114.3312 110.8687 112.6416 133.0392 135.8558 90.7966 111.8018 118.7502 129.3774 109.3976 109.059 106.8494 111.2023 111.4281 108.7826 115.838 118.9289 125.174 109.8377 106.3523 105.9344 113.5085 110.7663 110.0758 101.8238 111.9554 112.8169 109.4714 112.9715 107.7722 101.7337 109.7821 113.7601 110.0314 113.0416 108.3529 106.6249 109.7059 107.8236 112.6482 111.2734 108.6401 110.8841 110.4505 111.3701 106.8259 108.3112 108.8559 125.5828 109.7483 124.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 17 17 17 14 14 14 33 33 33 34 34 10 10 10 13 13 13 8 8 13 13 8 8 10 10 1 1 1 7 7 7 20 20 20 8 8 12 12 21 21 8 8 8 10 10 10 21 21 21 1 1 14 14 1 1 1 13 13 13 3 3 3 9 9 9 22 22 22 7 7 11 11 2 2 2 11 11 11 23 23 23 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 11 11 14 14 14 17 17 17 12 12 12 19 19 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 9 20 13 14 11 15 23 16 28 29 9 18 22 6 13 1 9 20 1 9 20 4 9 4 9 11 19 11 19 10 12 21 10 12 21 10 12 21 4 7 4 7 4 7 3 18 22 3 18 22 3 18 22 7 19 7 19 2 15 23 2 15 23 30 31 32 30 31 32 30 31 32 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 28 29 2 28 29 2 28 29 -12.0639 -106.766 111.1185 9.0131 -173.7572 -134.3856 -11.1709 105.9455 -13.4414 -135.7049 106.1452 67.8832 -170.2929 -52.8693 -0.0238 179.9632 -119.6346 -2.2123 115.5095 13.2734 130.6957 -111.5824 176.3996 2.1974 51.1983 -123.0039 -7.5654 175.0861 109.3586 -67.9898 107.3259 -137.6315 -3.9147 1.9466 116.9892 -109.294 -111.3383 3.7043 137.4211 -176.0093 -2.0947 68.3142 -117.7711 -60.3341 113.5805 -155.1618 84.3129 -37.2372 -57.8739 -178.3992 60.0506 69.8753 -50.65 -172.2002 -2.6826 174.4782 -179.5403 -2.3795 36.0234 -82.8793 152.6987 -147.3046 93.7926 -30.6294 -60.2072 58.0179 179.1029 60.5176 178.7426 -60.1724 -176.4012 -58.1761 62.9089 -32.9145 147.0726 150.0053 -30.0076 31.0105 -85.8348 152.3868 151.8947 35.0494 -86.729 -83.3107 159.844 38.0655 -37.6851 78.8337 -159.5696 80.9465 -162.5347 -40.938 -158.954 -42.4353 79.1615 32.4599 152.8504 -84.8661 -83.8771 36.5134 158.7969 154.8395 -84.77 37.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9730 LenP2D= 31056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.72D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00411 0.00633 0.00749 0.00773 0.00829 0.01106 0.01316 0.01485 0.01576 0.01867 0.02009 0.02353 0.02758 0.02991 0.03151 0.03484 0.04019 0.04401 0.04930 0.05172 0.05217 0.05324 0.05433 0.05593 0.05599 0.05757 0.05778 0.05856 0.06350 0.06638 0.06726 0.06848 0.07221 0.07513 0.07524 0.07663 0.08410 0.08794 0.09725 0.10504 0.11321 0.11677 0.15685 0.15942 0.15979 0.16003 0.16057 0.16303 0.16622 0.19124 0.19570 0.20012 0.20587 0.21201 0.21691 0.24337 0.24685 0.25002 0.25138 0.25492 0.26663 0.27075 0.28271 0.28602 0.29977 0.30222 0.30506 0.31214 0.31934 0.33647 0.33837 0.34001 0.34045 0.34081 0.34088 0.34187 0.34201 0.34213 0.34273 0.34327 0.34391 0.34442 0.34449 0.35361 0.38168 0.38661 0.41847 0.45099 0.47951 0.51206 0.52785 0.53827 0.54496 0.92210 0.99188 RFO step: Lambda=-1.01724569D-07. 1 2 0.00099945 0.00000059 0.00000045 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 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 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 3.66205 3.44920 2.80697 2.82027 2.78075 1.87943 2.34859 2.64264 1.88027 2.38635 2.80911 2.71599 2.70794 2.95137 2.07966 2.95341 2.91931 2.08472 2.61963 2.84093 2.89217 2.10398 2.76768 2.94205 2.09306 2.92419 2.08870 2.07910 2.91575 2.08777 2.08459 2.08428 2.09319 2.08654 2.08439 2.08859 1.55235 1.89550 1.90769 1.89757 1.62478 2.02041 2.31027 1.82108 2.11545 1.86463 1.56591 2.01472 2.05456 1.49373 2.08607 1.98593 2.00552 1.94283 1.91594 2.32605 2.35908 1.59707 2.00271 2.05798 2.22181 1.89227 1.85817 1.92105 1.97600 1.89683 1.91896 1.96202 2.14226 2.17861 1.91067 1.84849 1.91040 1.98719 1.90022 1.90555 1.77837 1.92290 1.93379 1.93240 1.98976 1.90376 1.78836 1.92415 1.96498 1.93042 1.96167 1.89321 1.84783 1.87369 1.89163 1.98719 1.94950 1.90930 1.92471 1.91476 1.94072 1.88752 1.90150 1.89356 2.13472 1.95244 2.19602 -0.26121 -1.98153 1.88061 0.12539 -3.05280 -2.36170 -0.21226 1.83994 -0.22083 -2.34953 1.87303 0.92129 3.05267 -1.15138 -0.04435 3.09949 -2.09120 0.04237 2.15151 0.36700 2.50057 -1.67347 -3.14024 -0.04236 0.87972 -2.30558 -0.30003 2.86675 1.81911 -1.29730 1.82247 -2.43241 -0.12131 -0.03902 1.98928 -1.98281 -2.11343 -0.08513 2.22597 3.13683 0.04038 1.03192 -2.06453 -1.15958 2.02715 -2.89682 1.32864 -0.80891 -1.15984 3.06562 0.92806 1.04555 -1.01217 3.13346 0.06335 -3.10405 -3.03758 0.07821 0.36001 -1.70498 2.44782 -2.82338 1.39482 -0.73557 -1.05638 1.02081 3.11553 1.02110 3.09830 -1.09017 -3.13688 -1.05968 1.03503 -0.15181 2.99213 3.01815 -0.12110 0.55456 -1.49710 2.67774 2.65487 0.60320 -1.50514 -1.50088 2.73064 0.62230 -0.67341 1.38179 -2.78469 1.37140 -2.85658 -0.73987 -2.75745 -0.70225 1.41445 0.56344 2.61767 -1.49214 -1.48730 0.56693 2.74031 2.67700 -1.55195 0.62142 -0.00008 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00009 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00011 0.00003 -0.00007 0.00000 0.00002 0.00003 -0.00001 0.00009 -0.00002 0.00004 0.00014 -0.00004 0.00000 -0.00014 -0.00005 0.00000 -0.00005 -0.00005 -0.00001 -0.00003 -0.00017 -0.00002 -0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00004 -0.00008 -0.00005 -0.00006 -0.00011 -0.00004 -0.00010 -0.00007 0.00009 -0.00006 -0.00002 -0.00001 0.00005 -0.00002 0.00003 0.00004 -0.00002 -0.00012 -0.00002 0.00006 0.00003 -0.00003 0.00001 0.00010 -0.00014 0.00004 0.00001 0.00007 -0.00013 0.00000 -0.00001 0.00005 -0.00004 0.00010 -0.00004 -0.00005 -0.00001 0.00004 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-0.00001 0.00000 -0.00026 -0.00004 0.00001 -0.00019 -0.00007 0.00000 -0.00003 -0.00022 -0.00014 -0.00002 -0.00006 -0.00005 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 -0.00004 0.00008 -0.00004 -0.00004 -0.00013 -0.00012 -0.00018 -0.00047 0.00015 -0.00030 0.00022 -0.00003 -0.00009 0.00001 0.00006 -0.00003 0.00007 -0.00008 -0.00004 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00013 -0.00005 0.00006 0.00003 0.00005 0.00011 -0.00015 -0.00006 -0.00008 -0.00002 0.00008 0.00005 0.00002 0.00004 0.00001 0.00003 0.00003 -0.00014 0.00003 0.00010 0.00001 -0.00008 0.00005 -0.00007 0.00001 0.00012 0.00006 -0.00016 -0.00014 0.00005 0.00006 -0.00013 0.00011 0.00001 0.00000 0.00003 -0.00002 -0.00006 0.00019 -0.00013 0.00021 0.00026 0.00030 -0.00022 -0.00015 -0.00096 -0.00094 -0.00097 0.00106 0.00112 0.00110 -0.00020 -0.00021 -0.00022 0.00060 0.00043 0.00060 0.00030 0.00027 -0.00024 -0.00054 -0.00057 -0.00033 -0.00031 0.00049 0.00052 0.00011 -0.00034 -0.00088 -0.00133 -0.00017 -0.00024 -0.00016 -0.00028 -0.00035 -0.00028 -0.00016 -0.00022 -0.00015 0.00032 0.00029 0.00034 0.00031 0.00042 0.00039 -0.00038 -0.00043 -0.00048 -0.00037 -0.00042 -0.00047 -0.00048 -0.00053 -0.00057 0.00015 0.00062 0.00007 0.00054 -0.00153 -0.00143 -0.00155 -0.00144 -0.00135 -0.00147 0.00079 0.00077 0.00083 0.00084 0.00082 0.00088 0.00090 0.00088 0.00094 0.00151 0.00134 0.00101 0.00083 0.00047 0.00041 0.00034 0.00039 0.00033 0.00026 0.00052 0.00046 0.00040 0.00014 0.00025 0.00020 0.00019 0.00029 0.00025 0.00015 0.00026 0.00022 -0.00074 -0.00066 -0.00064 -0.00082 -0.00074 -0.00072 -0.00081 -0.00073 -0.00071 3.66155 3.44923 2.80714 2.82030 2.78063 1.87940 2.34856 2.64261 1.88026 2.38648 2.80924 2.71610 2.70816 2.95136 2.07967 2.95315 2.91927 2.08473 2.61944 2.84087 2.89217 2.10395 2.76746 2.94191 2.09304 2.92414 2.08865 2.07912 2.91576 2.08772 2.08459 2.08427 2.09312 2.08652 2.08438 2.08855 1.55243 1.89546 1.90766 1.89744 1.62466 2.02023 2.30980 1.82123 2.11515 1.86485 1.56588 2.01462 2.05457 1.49379 2.08605 1.98600 2.00544 1.94279 1.91595 2.32604 2.35902 1.59714 2.00270 2.05796 2.22185 1.89231 1.85821 1.92092 1.97595 1.89689 1.91899 1.96206 2.14237 2.17846 1.91061 1.84841 1.91038 1.98727 1.90026 1.90557 1.77841 1.92291 1.93381 1.93243 1.98962 1.90379 1.78845 1.92415 1.96490 1.93047 1.96159 1.89322 1.84795 1.87375 1.89147 1.98705 1.94955 1.90937 1.92458 1.91487 1.94073 1.88751 1.90154 1.89355 2.13467 1.95263 2.19589 -0.26100 -1.98128 1.88091 0.12517 -3.05295 -2.36266 -0.21320 1.83897 -0.21977 -2.34841 1.87413 0.92109 3.05246 -1.15160 -0.04376 3.09992 -2.09060 0.04268 2.15179 0.36676 2.50004 -1.67404 -3.14057 -0.04266 0.88021 -2.30506 -0.29992 2.86641 1.81823 -1.29863 1.82230 -2.43265 -0.12148 -0.03931 1.98894 -1.98308 -2.11359 -0.08535 2.22582 3.13715 0.04067 1.03226 -2.06422 -1.15916 2.02754 -2.89720 1.32821 -0.80939 -1.16021 3.06520 0.92760 1.04507 -1.01270 3.13288 0.06351 -3.10343 -3.03750 0.07875 0.35848 -1.70642 2.44626 -2.82482 1.39347 -0.73704 -1.05560 1.02158 3.11635 1.02194 3.09912 -1.08930 -3.13598 -1.05880 1.03597 -0.15030 2.99347 3.01915 -0.12026 0.55504 -1.49669 2.67808 2.65526 0.60353 -1.50488 -1.50035 2.73111 0.62269 -0.67327 1.38204 -2.78449 1.37159 -2.85628 -0.73962 -2.75730 -0.70199 1.41467 0.56270 2.61702 -1.49277 -1.48812 0.56619 2.73959 2.67619 -1.55268 0.62072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.003326 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158757e-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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 8 11 14 17 12 33 10 19 34 19 8 10 13 9 20 10 12 21 13 14 18 22 19 15 23 16 24 25 17 26 27 28 29 30 31 32 1.9379 1.8252 1.4854 1.4924 1.4715 0.9946 1.2428 1.3984 0.995 1.2628 1.4865 1.4372 1.433 1.5618 1.1005 1.5629 1.5448 1.1032 1.3862 1.5034 1.5305 1.1134 1.4646 1.5569 1.1076 1.5474 1.1053 1.1002 1.543 1.1048 1.1031 1.103 1.1077 1.1041 1.103 1.1052 -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 = -0.0001|-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 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 8 14 12 19 8 8 10 1 1 1 7 7 9 8 8 8 10 10 12 4 4 7 1 1 13 3 3 3 9 9 18 7 7 11 2 2 2 11 11 15 14 14 14 16 16 24 15 15 15 17 17 26 2 2 2 16 16 28 12 12 12 30 30 31 5 5 6 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 17 33 34 10 13 13 7 9 20 9 20 20 10 12 21 12 21 21 7 9 9 13 14 14 9 18 22 18 22 22 11 19 19 11 15 23 15 23 23 16 24 25 24 25 25 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 6 13 13 88.9432 108.604 109.3029 108.7225 93.0932 115.761 132.3687 104.3401 121.2061 106.8352 89.7203 115.4348 117.7174 85.5845 119.5233 113.7853 114.9077 111.3157 109.7754 133.2726 135.1652 91.5056 114.747 117.9136 127.3006 108.4192 106.4654 110.0679 113.2164 108.6806 109.948 112.4153 122.7424 124.8251 109.4736 105.9109 109.4576 113.8575 108.8743 109.1799 101.8932 110.174 110.7978 110.7186 114.0051 109.0774 102.4652 110.2455 112.5852 110.6049 112.3951 108.4731 105.8731 107.3543 108.3826 113.8574 111.6981 109.395 110.2775 109.7078 111.195 108.1467 108.9481 108.4932 122.3106 111.8668 125.8224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 17 17 17 14 14 14 33 33 33 34 34 10 10 10 13 13 13 8 8 13 13 8 8 10 10 1 1 1 7 7 7 20 20 20 8 8 12 12 21 21 8 8 8 10 10 10 21 21 21 1 1 14 14 1 1 1 13 13 13 3 3 3 9 9 9 22 22 22 7 7 11 11 2 2 2 11 11 11 23 23 23 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 11 11 14 14 14 17 17 17 12 12 12 19 19 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 9 20 13 14 11 15 23 16 28 29 9 18 22 6 13 1 9 20 1 9 20 4 9 4 9 11 19 11 19 10 12 21 10 12 21 10 12 21 4 7 4 7 4 7 3 18 22 3 18 22 3 18 22 7 19 7 19 2 15 23 2 15 23 30 31 32 30 31 32 30 31 32 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 28 29 2 28 29 2 28 -14.9664 -113.5335 107.7512 7.1845 -174.9127 -135.3155 -12.1614 105.4211 -12.6526 -134.6182 107.3166 52.7858 174.9053 -65.9693 -2.5412 177.5878 -119.817 2.4278 123.2726 21.0275 143.2724 -95.8829 -179.9225 -2.427 50.4045 -132.1001 -17.1902 164.2529 104.2272 -74.3297 104.4198 -139.3668 -6.9506 -2.2359 113.9774 -113.6064 -121.0909 -4.8775 127.5386 179.727 2.3134 59.1249 -118.2887 -66.4392 116.1472 -165.9755 76.1257 -46.3472 -66.4541 175.647 53.1741 59.9056 -57.9932 179.5339 3.6298 -177.8488 -174.0403 4.4811 20.6269 -97.6884 140.2495 -161.7677 79.9171 -42.145 -60.5262 58.4883 178.5065 58.505 177.5195 -62.4623 -179.7298 -60.7152 59.3029 -8.6981 171.4364 172.927 -6.9384 31.7742 -85.7776 153.4232 152.1128 34.561 -86.2382 -85.9939 156.4543 35.6551 -38.5836 79.1709 -159.551 78.5757 -163.6698 -42.3916 -157.9905 -40.236 81.0422 32.2825 149.9817 -85.4931 -85.2163 32.4829 157.0081 153.3806 -88.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74104 1.22733 0.97805 1.00668 1.08208 0.87150 1.78981 1.79710 1.80986 0.21215 0.21067 0.20853 0.59128 0.68881 0.85319 0.29217 0.47899 0.84186 1.13231 0.85939 0.94230 0.90111 1.16927 1.10272 1.17286 0.33340 0.25523 0.37085 1.13229 0.85951 0.94303 0.90704 1.21998 1.02449 1.22163 0.45242 0.22822 0.43921 1.13247 0.85919 0.97668 0.83520 1.14610 1.15839 1.09770 0.36787 0.27189 0.30326 1.13229 0.85941 0.95245 0.87494 1.21902 1.03386 1.22566 0.42687 0.21625 0.44719 1.13246 0.85922 0.97131 0.84950 1.06266 1.28486 1.05780 0.27194 0.41017 0.32470 1.15926 0.83069 0.84230 0.70711 1.00086 0.99240 1.10582 0.05488 0.12960 0.25945 1.17434 0.81397 0.72408 0.76879 0.88003 0.76036 0.96446 0.13342 0.05419 0.31811 1.17430 0.81387 0.73651 0.56138 0.89000 0.87184 0.88835 -0.02524 0.10343 0.14088 1.17446 0.81383 0.78760 0.28489 0.83301 0.90580 0.78421 0.16771 0.09107 0.13985 1.17438 0.81368 0.74899 0.66395 0.93701 0.86567 0.80131 -0.02775 -0.01908 0.29343 1.17437 0.81409 0.74620 0.52279 0.82165 0.89317 0.86333 0.04829 0.09824 0.09763 1.17413 0.81394 0.75363 0.26154 0.83812 0.93001 0.90217 -0.05247 -0.11103 0.16745 1.17434 0.81394 0.74433 0.59505 0.86747 0.84876 0.88042 0.08033 0.05448 0.06343 1.17422 0.81419 0.72897 0.61717 0.88234 0.94344 0.87400 0.07861 0.27443 0.10945 1.17421 0.81423 0.72873 0.59838 0.89809 0.89721 0.90708 0.11912 0.15565 0.18561 1.17434 0.81418 0.74794 0.58503 0.86450 0.90769 0.84787 0.15608 0.09778 0.11765 1.17420 0.81427 0.72817 0.67781 0.93494 0.86506 0.93487 0.22651 0.12309 0.23247 1.17446 0.81379 0.80244 0.18393 0.81796 0.90353 0.78974 0.13147 0.16338 0.13195 0.51539 0.17140 0.50862 0.17883 0.52495 0.26931 0.51737 0.21418 0.51663 0.24696 0.51284 0.20482 0.51765 0.24688 0.51598 0.23908 0.52115 0.25343 0.52231 0.27452 0.51161 0.25730 0.51161 0.24611 0.51385 0.27136 0.49428 0.14355 0.47757 0.13533 2.0124 -1.4798 -1.2159 2.7781 -118.1756 -112.9424 -122.2840 -0.4279 14.8299 -8.4179 -0.3749 4.8583 -4.4834 -0.4279 14.8299 -8.4179 105.1396 96.4312 6.8817 -8.9135 -0.3451 -21.0722 2.5854 15.2598 -15.7293 -17.5806 -5336.4298 -1634.7893 -482.7230 -190.3521 200.3197 -27.9121 -114.1960 3.0150 -17.8138 -1168.5277 -1002.6653 -401.1725 -18.2238 -10.2804 13.9596 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 0 270.1970999999998 AuxInfo=1/0/N:18,16,15,17,12,14,9,13,11,10,8,19,7,3,4,5,6,2,1/CRV:8.3,9.3,10.3,12.3,15.1,17.1/rA:34SOOO1OO1NCCC3C3CC3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s4s7s9;s1;s3s9;s7s11;s2s11;s14;s15;s2s16;s12;s5s6s13;s8;s9;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911083 0.000000 5.468143 8.260839 0.000000 4.655249 6.712715 3.258761 0.000000 5.036257 5.851017 6.192442 3.434300 0.000000 4.799104 4.400980 7.712929 4.884982 2.331968 0.000000 2.718828 4.733099 4.212558 2.461520 2.768537 3.716813 0.000000 1.937872 4.596785 3.899063 3.364880 4.203396 4.898238 1.486515 0.000000 3.054637 5.822213 2.447116 2.596542 4.732647 5.760391 2.150877 1.561799 0.000000 3.527358 5.809499 3.081483 1.242823 3.397291 4.642610 1.437238 2.122722 1.562875 0.000000 1.825239 2.440354 6.186526 4.355688 3.690901 3.000345 2.343088 2.637494 3.797906 3.467618 0.000000 4.359538 7.201455 1.471508 3.323992 5.621944 7.011579 3.317175 2.683950 1.544832 2.619687 5.207828 0.000000 2.715061 3.764076 5.589888 3.363401 2.371975 2.429944 1.432978 2.472802 3.428223 2.625816 1.386249 4.720389 0.000000 2.856697 1.485383 7.631939 5.621433 4.505367 2.973226 3.797738 4.106442 5.245559 4.869008 1.503357 6.687060 2.589903 0.000000 3.764098 2.428603 8.064908 5.805665 5.042143 3.298456 4.558600 5.012570 5.821085 5.299052 2.564609 7.349456 3.396018 1.556864 0.000000 4.643737 2.422324 9.394108 7.316616 6.465569 4.519110 5.947287 6.197879 7.095956 6.746763 3.746030 8.614941 4.784964 2.410665 1.547417 0.000000 3.982759 1.492424 9.195014 7.576793 6.906786 5.205036 5.886769 5.780726 6.816337 6.787819 3.595146 8.260348 4.891012 2.418291 2.409544 1.542950 0.000000 4.692826 7.589805 2.405063 4.786997 6.951793 8.147223 4.445928 3.379633 2.567665 3.979879 5.950913 1.530471 5.752411 7.361684 8.101491 9.202571 8.616459 0.000000 4.134808 4.524036 6.520535 3.802426 1.398423 1.262804 2.543366 3.837738 4.633047 3.483966 2.526976 5.805823 1.464593 3.135077 3.696098 5.084800 5.528953 6.986969 0.000000 2.490340 4.968733 4.264953 4.164980 4.602864 5.408787 2.196828 1.100511 2.291110 2.959832 3.248615 2.860620 3.095600 4.639650 5.762073 6.847400 6.279903 3.292005 4.348610 0.000000 3.083706 5.817205 2.692990 3.033057 5.464298 6.209469 2.903177 2.246332 1.103186 2.216545 4.045333 2.180993 3.943655 5.355745 5.714307 6.904700 6.613400 2.804581 5.195913 3.083814 0.000000 4.725282 7.437456 2.128211 3.472918 5.241623 6.860260 3.264516 2.848686 2.174376 2.807375 5.347252 1.113377 4.677540 6.849316 7.654426 8.956746 8.622172 2.178220 5.612883 2.730091 3.090976 0.000000 3.698154 2.128192 8.247899 6.046940 4.252283 2.446853 4.166803 4.674549 5.902729 5.361736 2.136390 7.271771 2.810675 1.107598 2.187153 2.860398 3.050883 8.025837 2.899308 5.065888 6.167295 7.280407 0.000000 3.469501 2.898085 7.408683 5.317739 5.249607 3.893465 4.356613 4.696499 5.263390 4.843175 2.664573 6.808062 3.465803 2.198273 1.105293 2.196894 2.807347 7.528249 4.015289 5.576612 4.985497 7.251498 3.075640 0.000000 4.527270 3.357241 8.312079 5.707508 4.607736 2.690316 4.719854 5.464825 6.190500 5.399954 3.048539 7.695294 3.469023 2.202426 1.100211 2.233868 3.392253 8.611135 3.333744 6.234606 6.172175 7.921194 2.397141 1.796402 0.000000 5.394963 2.890995 10.179371 7.932452 6.613583 4.455304 6.485825 6.857328 7.858413 7.395406 4.274196 9.359596 5.195000 2.804823 2.190494 1.104799 2.191138 10.002730 5.241692 7.424963 7.775708 9.600693 2.823267 3.096097 2.479030 0.000000 5.329127 3.367849 9.828213 7.773602 7.227478 5.319723 6.665421 6.899201 7.630303 7.296438 4.588476 9.164685 5.585613 3.393957 2.218676 1.103118 2.212352 9.733419 5.885902 7.634157 7.301876 9.603430 3.917082 2.475956 2.752935 1.791586 0.000000 4.810399 2.103762 10.158958 8.601523 7.712113 5.914683 6.787523 6.625957 7.755464 7.774214 4.468959 9.154578 5.761491 3.231145 3.366954 2.230209 1.102954 9.429991 6.330321 7.003459 7.588341 9.473037 3.609428 3.882715 4.238839 2.445658 2.797113 0.000000 3.857129 2.120592 8.909887 7.569911 7.398607 5.900870 6.030504 5.739974 6.613080 6.765166 3.909126 8.035962 5.238083 3.054454 2.885438 2.207117 1.107667 8.269667 6.066219 6.300474 6.247305 8.527061 3.903774 2.856248 3.947948 3.093496 2.454080 1.804118 0.000000 4.732420 7.608315 2.656260 5.057512 7.491717 8.496278 4.876465 3.764432 2.813011 4.300075 6.135716 2.175498 6.097591 7.465216 8.051335 9.081311 8.479790 1.104148 7.396687 3.899298 2.598188 3.097369 8.246935 7.362697 8.625057 9.963621 9.503632 9.314989 8.002007 0.000000 5.768580 8.653637 2.630207 5.445737 7.659973 9.037133 5.323568 4.362507 3.513813 4.781369 6.976368 2.167378 6.681562 8.409073 9.169717 10.292978 9.707155 1.103013 7.839280 4.154852 3.799417 2.513806 9.029045 8.603235 9.643814 11.078717 10.830313 10.506975 9.366144 1.787290 0.000000 4.277585 7.080644 3.386686 5.282890 6.954405 7.995550 4.397348 3.129888 2.858579 4.292013 5.641908 2.187922 5.586415 7.000614 7.903968 8.906399 8.180351 1.105233 6.877889 2.757902 3.198894 2.528193 7.625701 7.433631 8.487056 9.662519 9.512633 8.905725 7.876902 1.798110 1.792078 0.000000 5.589178 8.231562 0.994553 2.494379 5.584866 7.199124 3.945393 3.993773 2.569415 2.652844 6.021129 2.030276 5.264080 7.441414 7.779138 9.185179 9.145785 3.281869 6.022327 4.487564 2.893534 2.436736 7.998327 7.146240 7.901856 9.927154 9.608286 10.145040 8.931125 3.549364 3.568422 4.165941 0.000000 5.934508 6.444843 7.044259 4.166516 0.994995 2.396455 3.756274 5.194108 5.697190 4.306153 4.458051 6.557545 3.227601 5.048871 5.455695 6.823942 7.419028 7.916387 1.959300 5.576686 6.401260 6.145363 4.642017 5.764110 4.848427 6.842496 7.562583 8.181449 7.992255 8.460209 8.594996 7.935520 6.371513 0.000000 0.5575684 0.2147112 0.1708810 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= 218 218 218 219 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9625 LenP2D= 30534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.12D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1293.51812483774 -1293.38968415306 0.128440684682 -1293.76472361831 -0.375039465244 -1293.76282277448 0.001900843828 -1293.90329163293 -0.140468858447 -1293.94044831808 -0.037156685160 -1293.94148857063 -0.001040252544 -1293.94184766521 -0.000359094586 -1293.94188391121 -0.000036245996 -1293.94188611348 -0.000002202265 -1293.94199203816 -0.000105924681 -1293.94199183025 0.000000207907 -1293.94199239184 -0.000000561593 -1293.94199261316 -0.000000221323 -1293.94199263396 -0.000000020793 -1293.94199263523 -0.000000001272 -1293.94199263548 -0.000000000246 -1293.94199263545 0.000000000027 -1293.94199263550 -0.000000000049 -1293.94199264 19 1.290757764446e+03 -6.391613814995e+03 2.132318033021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91725347e-01 -5.82181090e-01 -4.78365508e-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 16 8 8 8 8 8 7 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 0.010001601 -0.051325305 -0.006598073 -0.006078622 -0.009061390 -0.027256621 -0.021272855 -0.008235621 0.018606809 -0.015701799 0.044558380 0.029062604 -0.022184337 0.017291896 -0.019754971 0.046393420 0.023623462 0.027332917 0.009364984 0.004106116 -0.033207974 -0.012238423 0.001231269 0.003306924 -0.018347654 -0.001757218 -0.003140421 -0.015364909 -0.037569123 0.008611094 0.017622105 0.002379590 0.002874106 -0.004083252 -0.017733656 -0.003900912 0.027725376 0.041373652 -0.008241117 -0.009460353 0.018347961 -0.001375766 -0.004725557 0.007495631 0.020613171 0.016718959 0.001575609 0.004910987 0.015102460 -0.022203060 0.004333249 -0.006257182 -0.000106466 0.002204698 -0.016554447 -0.032919901 -0.012810083 0.002077542 -0.008054160 -0.002740963 -0.000643735 -0.002380526 0.000276537 0.006585168 0.001812547 -0.013690286 -0.003001387 0.011111307 0.001087655 -0.006556620 -0.002450667 0.000896283 -0.002330573 0.004971289 -0.000297561 0.005541188 0.003496911 -0.000610544 0.001814665 -0.002818013 0.004832944 0.004365725 -0.001863788 -0.005629999 -0.000987881 -0.009573841 0.004240887 0.001859044 -0.000992333 0.006069589 -0.004973214 -0.000666046 -0.003193803 0.004031047 -0.002786982 -0.004826656 -0.000479547 0.018009258 0.004954963 0.002039061 0.011113216 0.003060331 0.051325305 0.015278072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.98528623667 -1293.98530771804 -0.000021481377 -1293.98530627744 0.000001440605 -1293.98530798952 -0.000001712083 -1293.98530806065 -0.000000071133 -1293.98530806959 -0.000000008940 -1293.98530807090 -0.000000001307 -1293.98530807109 -0.000000000188 -1293.98530807111 -0.000000000019 -1293.98530807 9 1.288854526330e+03 -6.296190422894e+03 2.085917535556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -88.126346 -18.815575 -18.777347 -18.771952 -18.770947 -18.762631 -14.064861 -10.049971 -10.027982 -9.997254 -9.978517 -9.976820 -9.975642 -9.971671 -9.951213 -9.943412 -9.915640 -9.914853 -9.896544 -7.726563 -5.749174 -5.744957 -5.736601 -1.021954 -0.986590 -0.945404 -0.940125 -0.932886 -0.927886 -0.792659 -0.746917 -0.726327 -0.707368 -0.692436 -0.653292 -0.618400 -0.597419 -0.580477 -0.552554 -0.547957 -0.524733 -0.506471 -0.483070 -0.470795 -0.455964 -0.448327 -0.441583 -0.433522 -0.419363 -0.416924 -0.402879 -0.396492 -0.388742 -0.381488 -0.371358 -0.366170 -0.360802 -0.353184 -0.348813 -0.346121 -0.338917 -0.333363 -0.326060 -0.325572 -0.309070 -0.303529 -0.285327 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0.976914 0.982908 0.990213 0.990908 1.011772 1.039037 1.043595 1.074774 1.078914 1.098064 1.104988 1.116700 1.134629 1.149414 1.155959 1.176981 1.192926 1.205269 1.228315 1.278392 1.302571 1.373038 1.419288 1.506627 1.613646 1.651723 1.696094 1.731025 1.770319 5.105077 5.124454 5.229580 7.451636 22.303467 22.411091 22.480300 22.490360 22.534116 22.552801 22.575102 22.603515 22.632186 22.636569 22.644963 22.706702 31.502790 41.459040 41.498867 41.522819 41.544611 41.553778 191.707603 121.096048 29.115900 29.116864 29.117760 29.117261 29.118493 22.044319 15.956476 15.955953 15.957828 15.953999 15.954479 15.958441 15.960808 15.959394 15.954728 15.956960 15.957256 15.955914 18.393920 17.455533 17.460910 17.473138 2.491291 2.468836 2.361844 2.825773 2.450119 2.075916 1.696271 1.884490 1.617923 1.727789 1.613601 1.654240 1.726302 1.979099 1.628275 1.498942 1.485065 1.541515 1.780904 1.403414 1.261815 1.446405 1.339217 1.539003 1.573073 2.282068 1.324015 1.529999 1.639074 1.730207 1.504255 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2.691007 2.672751 2.734166 2.802183 2.907492 2.829712 2.897941 2.887154 2.943930 2.919577 3.031574 3.005575 2.852384 2.880402 2.865769 2.959676 2.921723 3.014517 2.655600 2.624564 2.934378 2.655569 2.905252 2.888225 2.809316 2.970775 2.742991 2.803562 2.773993 2.854540 2.890072 3.081836 3.138036 2.921040 4.109718 4.875491 4.955809 4.935255 5.208300 5.265200 13.839372 13.884721 13.854034 29.780731 57.410395 57.414126 57.408532 57.404301 57.400108 57.405564 57.401843 57.397180 57.386769 57.377822 57.371350 57.397829 80.073907 105.853233 105.849389 105.844074 105.841199 105.842888 495.299388 1.288854526330D+03 PT3964.600S 2017-04-12T17:33:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O O N 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 0.318903 -0.239436 -0.427830 -0.148730 -0.387945 -0.224602 -0.082366 -0.591746 -0.155320 0.017559 -0.251593 -0.079777 0.322516 -0.122544 -0.496816 -0.478307 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31.50279 41.45904 41.49887 41.52282 41.54461 41.55378 191.70760 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 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 -88.12635 -18.81557 -18.77735 -18.77195 -18.77095 -18.76263 -14.06486 -10.04997 -10.02798 -9.99725 -9.97852 -9.97682 -9.97564 -9.97167 -9.95121 -9.94341 -9.91564 -9.91485 -9.89654 -7.72656 -5.74917 -5.74496 -5.73660 -1.02195 -0.98659 -0.94540 -0.94012 -0.93289 -0.92789 -0.79266 -0.74692 -0.72633 -0.70737 -0.69244 -0.65329 -0.61840 -0.59742 -0.58048 -0.55255 -0.54796 -0.52473 -0.50647 -0.48307 -0.47080 -0.45596 -0.44833 -0.44158 -0.43352 -0.41936 -0.41692 -0.40288 -0.39649 -0.38874 -0.38149 -0.37136 -0.36617 -0.36080 -0.35318 -0.34881 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74111 1.22723 0.97935 1.00618 1.09326 0.88228 1.78915 1.79494 1.80928 0.21250 0.21133 0.20903 0.57759 0.65579 0.83938 0.33644 0.47887 0.85965 1.13244 0.85930 0.94867 0.92144 1.15938 1.04826 1.18572 0.35666 0.27513 0.39139 1.13237 0.85946 0.94577 0.92244 1.20238 1.10917 1.12174 0.46472 0.32961 0.36596 1.13254 0.85913 0.98049 0.84965 1.14777 1.15051 1.07383 0.38562 0.30063 0.29936 1.13237 0.85934 0.95550 0.89565 1.17246 1.00392 1.26511 0.39591 0.21810 0.50732 1.13253 0.85917 0.97284 0.86580 1.05548 1.27329 1.04670 0.24118 0.42902 0.39234 1.15940 0.83071 0.83865 0.75779 0.98376 0.98517 1.05918 0.13439 0.14259 0.26163 1.17449 0.81398 0.72412 0.78127 0.84030 0.74320 0.95467 0.12729 0.05361 0.29879 1.17436 0.81393 0.73477 0.59529 0.87599 0.87187 0.87575 -0.03113 0.11474 0.16251 1.17465 0.81387 0.79223 0.31395 0.80588 0.87515 0.76645 0.15220 0.09159 0.12927 1.17455 0.81371 0.75265 0.69548 0.92045 0.85207 0.75287 -0.00629 0.00344 0.27763 1.17447 0.81411 0.74552 0.54669 0.80408 0.91667 0.81357 0.04832 0.12821 0.04883 1.17425 0.81409 0.75077 0.32598 0.80381 0.90932 0.90147 -0.06205 -0.16139 0.20821 1.17444 0.81396 0.74257 0.62264 0.85565 0.78966 0.91005 0.05902 0.02774 0.09873 1.17430 0.81421 0.72849 0.64068 0.86626 0.94201 0.85260 0.09014 0.26027 0.10883 1.17429 0.81426 0.72742 0.62349 0.88654 0.86411 0.91594 0.12742 0.10594 0.22504 1.17446 0.81419 0.74781 0.61366 0.83093 0.91054 0.82996 0.14502 0.10309 0.12667 1.17423 0.81431 0.72779 0.68191 0.92953 0.86417 0.92551 0.22340 0.12951 0.21778 1.17458 0.81383 0.80019 0.23696 0.82695 0.87994 0.75178 0.08555 0.15006 0.17790 0.51252 0.18743 0.50656 0.19127 0.51548 0.28353 0.50754 0.22148 0.51278 0.25635 0.50979 0.21347 0.51336 0.25120 0.51171 0.25078 0.51616 0.25802 0.51578 0.27817 0.50817 0.26408 0.50749 0.24806 0.50936 0.28456 0.48031 0.15372 0.47259 0.14058 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 S O O O O O N 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 0.296637 -0.278389 -0.453615 -0.179526 -0.405685 -0.268349 -0.153281 -0.511733 -0.188098 0.084758 -0.236556 -0.040476 0.335547 -0.094458 -0.477804 -0.464453 -0.296337 -0.688152 0.102275 0.300047 0.302169 0.200991 0.270981 0.230869 0.276733 0.235447 0.237508 0.225825 0.206048 0.227748 0.244452 0.206083 0.365966 0.386828 0.00000 9.66576225e-01 -5.94075983e-01 -1.80611726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4568 -1.5100 -0.4591 2.9200 -120.6566 -115.4707 -120.4673 -0.4848 16.0045 -4.5599 -1.7917 3.3942 -1.6024 -0.4848 16.0045 -4.5599 123.0095 113.3275 1.2723 -10.0831 -1.0426 -12.0534 1.9066 22.9073 -3.3846 -17.1748 -5850.1567 -1668.8316 -507.9672 -291.2219 228.4320 -85.4432 -71.1573 10.0249 -19.8578 -1294.5568 -1056.8047 -417.9554 15.7204 31.5447 -13.2725 0 -1293.9853081 7.46E-9 2.776E-5 -1.3321025,2.523469,-1.1913665,-0.3604602,11.8989289,-3.3901973 C01 [X(C12H15N1O5S1)] 0.9665762 -0.594076 -0.1806117 @ -0.000085059 0.000022781 0.000004584 -0.000011494 -0.000052726 0.000010788 0.000003624 0.000002948 -0.000020949 0.000000088 -0.000041630 -0.000038670 -0.000004134 -0.000000264 0.000009963 0.000044893 -0.000002134 0.000004335 -0.000029342 0.000045860 -0.000085897 0.000051739 -0.000064150 -0.000008747 0.000054241 0.000027574 0.000013622 -0.000040241 -0.000011799 0.000052029 0.000009320 0.000078243 0.000013658 0.000011670 0.000004952 0.000002653 0.000083240 -0.000048715 0.000016193 -0.000022891 0.000050820 0.000027295 -0.000022541 -0.000014987 -0.000024599 0.000004913 0.000018156 -0.000002209 0.000012903 0.000010538 0.000032491 0.000007866 -0.000002110 -0.000004541 -0.000066837 -0.000045983 -0.000042678 0.000003388 0.000001098 -0.000000083 -0.000010403 0.000002771 0.000005723 -0.000012621 -0.000010645 0.000004982 0.000005445 -0.000008223 0.000005141 0.000005233 0.000016570 0.000002778 0.000003713 0.000018459 0.000006061 -0.000006179 0.000004718 0.000017514 -0.000010223 0.000013389 0.000013441 0.000005439 0.000015164 0.000019435 0.000001367 0.000014357 0.000001412 -0.000002271 0.000001759 0.000004958 0.000006411 -0.000017872 -0.000004675 0.000003005 -0.000006686 0.000009314 0.000002024 -0.000010180 -0.000016588 0.000003712 -0.000012051 -0.000028737 270.1970999999998 AuxInfo=1/0/N:18,16,15,17,12,14,9,13,11,10,8,19,7,3,4,5,6,2,1/CRV:8.3,9.3,10.3,12.3,15.1,17.1/rA:34SOOO1OO1NCCC3C3CC3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s4s7s9;s1;s3s9;s7s11;s2s11;s14;s15;s2s16;s12;s5s6s13;s8;s9;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000003329 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1970999999998 0 1 AuxInfo=1/0/N:18,16,15,17,12,14,9,13,11,10,8,19,7,3,4,5,6,2,1/CRV:8.3,9.3,10.3,12.3,15.1,17.1/rA:34SOOO1OO1NCCC3C3CC3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s4s7s9;s1;s3s9;s7s11;s2s11;s14;s15;s2s16;s12;s5s6s13;s8;s9;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11635.inp" -scrdir="/scratch/" chk=000003329-Freq.chk nprocshared=8 mem=21GB #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 000003329 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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| 0.000106 0.000034 0.011649 0.004249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.4330401643 228 528 228 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 270.1970999999998 AuxInfo=1/0/N:18,16,15,17,12,14,9,13,11,10,8,19,7,3,4,5,6,2,1/CRV:8.3,9.3,10.3,12.3,15.1,17.1/rA:34SOOO1OO1NCCC3C3CC3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s4s7s9;s1;s3s9;s7s11;s2s11;s14;s15;s2s16;s12;s5s6s13;s8;s9;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911083 0.000000 5.468142 8.260839 0.000000 4.655248 6.712715 3.258761 0.000000 5.036256 5.851018 6.192442 3.434300 0.000000 4.799103 4.400980 7.712929 4.884981 2.331969 0.000000 2.718827 4.733099 4.212558 2.461520 2.768537 3.716813 0.000000 1.937871 4.596785 3.899064 3.364880 4.203396 4.898237 1.486514 0.000000 3.054637 5.822214 2.447115 2.596542 4.732648 5.760391 2.150877 1.561800 0.000000 3.527358 5.809500 3.081483 1.242822 3.397291 4.642610 1.437238 2.122723 1.562875 0.000000 1.825239 2.440354 6.186526 4.355688 3.690901 3.000344 2.343087 2.637494 3.797906 3.467618 0.000000 4.359538 7.201455 1.471508 3.323992 5.621944 7.011578 3.317174 2.683950 1.544832 2.619686 5.207828 0.000000 2.715062 3.764077 5.589888 3.363401 2.371975 2.429944 1.432978 2.472802 3.428223 2.625816 1.386249 4.720388 0.000000 2.856698 1.485383 7.631939 5.621432 4.505367 2.973225 3.797738 4.106441 5.245559 4.869008 1.503357 6.687060 2.589903 0.000000 3.764098 2.428604 8.064908 5.805665 5.042143 3.298456 4.558599 5.012569 5.821085 5.299052 2.564608 7.349456 3.396018 1.556863 0.000000 4.643738 2.422324 9.394109 7.316616 6.465570 4.519110 5.947287 6.197879 7.095956 6.746763 3.746029 8.614940 4.784965 2.410665 1.547418 0.000000 3.982759 1.492424 9.195015 7.576793 6.906786 5.205037 5.886769 5.780726 6.816337 6.787820 3.595147 8.260348 4.891013 2.418292 2.409545 1.542950 0.000000 4.692827 7.589806 2.405062 4.786997 6.951793 8.147224 4.445929 3.379634 2.567665 3.979880 5.950914 1.530471 5.752412 7.361685 8.101491 9.202571 8.616459 0.000000 4.134808 4.524037 6.520536 3.802427 1.398423 1.262804 2.543366 3.837738 4.633047 3.483967 2.526976 5.805823 1.464593 3.135077 3.696097 5.084800 5.528954 6.986969 0.000000 2.490339 4.968733 4.264953 4.164980 4.602863 5.408786 2.196828 1.100511 2.291110 2.959832 3.248615 2.860620 3.095599 4.639650 5.762072 6.847400 6.279903 3.292006 4.348610 0.000000 3.083707 5.817206 2.692990 3.033057 5.464298 6.209469 2.903177 2.246332 1.103186 2.216545 4.045334 2.180993 3.943656 5.355745 5.714307 6.904700 6.613401 2.804581 5.195914 3.083813 0.000000 4.725282 7.437457 2.128211 3.472918 5.241622 6.860259 3.264516 2.848686 2.174375 2.807375 5.347252 1.113377 4.677539 6.849316 7.654425 8.956746 8.622172 2.178221 5.612883 2.730091 3.090976 0.000000 3.698154 2.128193 8.247899 6.046940 4.252283 2.446852 4.166803 4.674549 5.902729 5.361736 2.136390 7.271771 2.810675 1.107598 2.187152 2.860398 3.050884 8.025838 2.899308 5.065888 6.167295 7.280407 0.000000 3.469502 2.898086 7.408683 5.317738 5.249607 3.893464 4.356613 4.696498 5.263390 4.843175 2.664573 6.808061 3.465804 2.198273 1.105293 2.196894 2.807348 7.528250 4.015289 5.576611 4.985497 7.251498 3.075640 0.000000 4.527270 3.357242 8.312080 5.707508 4.607735 2.690315 4.719853 5.464824 6.190500 5.399954 3.048539 7.695294 3.469023 2.202425 1.100211 2.233869 3.392254 8.611135 3.333744 6.234606 6.172175 7.921193 2.397141 1.796403 0.000000 5.394963 2.890996 10.179371 7.932452 6.613583 4.455304 6.485825 6.857328 7.858414 7.395406 4.274196 9.359596 5.195001 2.804822 2.190494 1.104800 2.191139 10.002731 5.241692 7.424962 7.775708 9.600693 2.823267 3.096097 2.479031 0.000000 5.329127 3.367849 9.828213 7.773601 7.227478 5.319722 6.665420 6.899200 7.630304 7.296438 4.588475 9.164685 5.585614 3.393957 2.218676 1.103118 2.212352 9.733419 5.885902 7.634156 7.301876 9.603430 3.917082 2.475957 2.752936 1.791586 0.000000 4.810399 2.103762 10.158958 8.601523 7.712113 5.914683 6.787522 6.625956 7.755464 7.774214 4.468959 9.154577 5.761491 3.231145 3.366954 2.230208 1.102954 9.429991 6.330321 7.003458 7.588341 9.473037 3.609428 3.882715 4.238839 2.445658 2.797113 0.000000 3.857129 2.120591 8.909887 7.569910 7.398607 5.900869 6.030503 5.739973 6.613080 6.765166 3.909126 8.035961 5.238083 3.054454 2.885438 2.207117 1.107667 8.269667 6.066219 6.300473 6.247305 8.527061 3.903774 2.856248 3.947948 3.093496 2.454080 1.804118 0.000000 4.732420 7.608316 2.656260 5.057512 7.491717 8.496278 4.876464 3.764432 2.813010 4.300075 6.135716 2.175498 6.097591 7.465216 8.051335 9.081310 8.479790 1.104148 7.396687 3.899298 2.598187 3.097369 8.246936 7.362697 8.625057 9.963621 9.503632 9.314988 8.002006 0.000000 5.768580 8.653638 2.630206 5.445737 7.659973 9.037133 5.323568 4.362507 3.513813 4.781370 6.976368 2.167379 6.681563 8.409074 9.169717 10.292978 9.707155 1.103013 7.839280 4.154852 3.799417 2.513806 9.029046 8.603236 9.643814 11.078717 10.830313 10.506975 9.366144 1.787291 0.000000 4.277585 7.080644 3.386686 5.282890 6.954405 7.995550 4.397348 3.129889 2.858579 4.292014 5.641908 2.187922 5.586416 7.000614 7.903968 8.906400 8.180352 1.105233 6.877889 2.757903 3.198894 2.528194 7.625702 7.433631 8.487057 9.662520 9.512633 8.905725 7.876902 1.798110 1.792078 0.000000 5.589178 8.231562 0.994554 2.494379 5.584866 7.199124 3.945393 3.993773 2.569415 2.652844 6.021129 2.030276 5.264080 7.441414 7.779138 9.185180 9.145786 3.281869 6.022327 4.487565 2.893534 2.436736 7.998327 7.146239 7.901856 9.927154 9.608286 10.145040 8.931125 3.549364 3.568422 4.165941 0.000000 5.934508 6.444844 7.044260 4.166517 0.994996 2.396455 3.756275 5.194109 5.697191 4.306154 4.458051 6.557545 3.227601 5.048871 5.455695 6.823942 7.419029 7.916388 1.959300 5.576687 6.401260 6.145363 4.642016 5.764110 4.848426 6.842496 7.562583 8.181449 7.992255 8.460209 8.594996 7.935521 6.371513 0.000000 C12H15NO5S 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 0 270.1970999999998 AuxInfo=1/0/N:18,16,15,17,12,14,9,13,11,10,8,19,7,3,4,5,6,2,1/CRV:8.3,9.3,10.3,12.3,15.1,17.1/rA:34SOOO1OO1NCCC3C3CC3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s4s7s9;s1;s3s9;s7s11;s2s11;s14;s15;s2s16;s12;s5s6s13;s8;s9;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5575684 0.2147111 0.1708810 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= 11026 NPrTT= 55721 LenC2= 9625 LenP2D= 30534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.12D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1293.56595392127 -1292.69376123276 0.872192688514 -1293.45227870624 -0.758517473487 -1293.83539622229 -0.383117516046 -1293.92692697755 -0.091530755258 -1293.97833114325 -0.051404165702 -1293.98400682476 -0.005675681510 -1293.98495757862 -0.000950753860 -1293.98524386423 -0.000286285609 -1293.98525757185 -0.000013707619 -1293.98525956153 -0.000001989683 -1293.98527995083 -0.000020389303 -1293.98527928945 0.000000661382 -1293.98528031351 -0.000001024058 -1293.98528047715 -0.000000163644 -1293.98528051477 -0.000000037619 -1293.98528052001 -0.000000005238 -1293.98528052016 -0.000000000151 -1293.98528052020 -0.000000000036 -1293.98528052020 0.000000000001 -1293.98528052 20 1.288854588645e+03 -6.296190438527e+03 2.085917529198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.99D+02 1.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.48D+02 3.55D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.40D+00 9.42D-02. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 9.26D-04 2.58D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.46D-07 2.52D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.21D-11 2.79D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.97D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.016 -5.667 187.719 -1.113 5.135 114.461 355.257 -27.899 408.118 -18.240 22.355 212.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.100S 2017-04-12T17:37:20.000+02:00 -88.12634 -18.81558 -18.77735 -18.77196 -18.77094 -18.76263 -14.06486 -10.04997 -10.02798 -9.99725 -9.97852 -9.97682 -9.97564 -9.97167 -9.95121 -9.94341 -9.91564 -9.91485 -9.89654 -7.72656 -5.74917 -5.74495 -5.73660 -1.02195 -0.98659 -0.94540 -0.94012 -0.93289 -0.92789 -0.79266 -0.74692 -0.72633 -0.70737 -0.69244 -0.65329 -0.61840 -0.59742 -0.58048 -0.55255 -0.54796 -0.52473 -0.50647 -0.48307 -0.47080 -0.45596 -0.44832 -0.44158 -0.43352 -0.41936 -0.41692 -0.40288 -0.39649 -0.38874 -0.38149 -0.37136 -0.36617 -0.36080 -0.35318 -0.34881 -0.34612 -0.33892 -0.33336 -0.32606 -0.32558 -0.30907 -0.30353 -0.28533 -0.28183 -0.27855 -0.26124 -0.24483 -0.23659 -0.22824 -0.21507 -0.20046 -0.10368 -0.06295 -0.04481 -0.01634 0.00957 0.03489 0.04440 0.05441 0.06252 0.07532 0.08345 0.09562 0.09622 0.10225 0.10442 0.10653 0.11503 0.11844 0.12560 0.13430 0.14098 0.14879 0.15340 0.16193 0.17006 0.17269 0.18162 0.18269 0.18735 0.20361 0.20659 0.21478 0.22258 0.22425 0.23551 0.23683 0.24758 0.25437 0.25880 0.26838 0.27532 0.27932 0.29325 0.30205 0.30586 0.31413 0.31794 0.32607 0.33468 0.34248 0.35458 0.35583 0.36097 0.37118 0.37873 0.38363 0.39204 0.39843 0.40810 0.41073 0.42388 0.42604 0.43442 0.44246 0.46021 0.46349 0.46698 0.48523 0.49702 0.50503 0.52014 0.53329 0.54580 0.55844 0.56333 0.58265 0.61452 0.63123 0.64959 0.66942 0.68412 0.69110 0.71616 0.72914 0.74719 0.76691 0.77615 0.78482 0.81056 0.82913 0.83250 0.83706 0.84805 0.86165 0.86702 0.88859 0.90606 0.90772 0.92899 0.93730 0.95772 0.97691 0.98290 0.99021 0.99091 1.01176 1.03903 1.04361 1.07477 1.07891 1.09806 1.10499 1.11671 1.13463 1.14940 1.15595 1.17698 1.19293 1.20527 1.22831 1.27839 1.30257 1.37303 1.41928 1.50664 1.61365 1.65172 1.69610 1.73103 1.77032 5.10507 5.12447 5.22958 7.45163 22.30347 22.41109 22.48030 22.49036 22.53412 22.55280 22.57510 22.60351 22.63219 22.63657 22.64496 22.70670 31.50279 41.45904 41.49887 41.52282 41.54461 41.55377 191.70760 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 S O O O O O N 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 0.296580 -0.278350 -0.453614 -0.179534 -0.405679 -0.268349 -0.153400 -0.511626 -0.188202 0.084858 -0.236549 -0.040436 0.335580 -0.094515 -0.477792 -0.464485 -0.296325 -0.688158 0.102288 0.300042 0.302187 0.200977 0.270980 0.230864 0.276745 0.235457 0.237513 0.225820 0.206043 0.227743 0.244451 0.206082 0.365974 0.386830 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 O O O N C C C C C C C C C C C C 0.296580 -0.278350 -0.087640 -0.179534 -0.018849 -0.268349 -0.153400 -0.211584 0.113985 0.084858 -0.236549 0.160541 0.335580 0.176465 0.029818 0.008485 0.135538 -0.009882 0.102288 0.00000 9.45380826e-01 -6.29694904e-01 -1.72028177e-01 2.21016060e+02 -5.66686384e+00 1.87718585e+02 -1.11285895e+00 5.13498826e+00 1.14460834e+02 -12.9225 -0.0020 -0.0017 -0.0013 3.0882 10.3690 39.7379 41.0114 55.3108 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 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 39.6665 40.9927 55.2582 59.8277 68.9424 83.8209 95.9956 118.5286 128.2553 143.7602 166.8480 197.1727 213.9089 220.5738 244.6611 277.5398 310.5303 346.9222 348.1959 388.2954 426.2550 427.7134 442.4220 482.7365 504.9301 541.4234 553.0445 591.3576 601.2850 625.6155 652.4760 685.1365 705.7128 727.6789 771.8409 788.0756 845.0067 858.5659 866.3564 886.2096 900.7434 905.6626 924.6584 953.2803 1011.0015 1018.6844 1028.2403 1036.7701 1051.5793 1063.5815 1075.4252 1080.4980 1102.8034 1124.2642 1134.2970 1159.5685 1165.9172 1190.2373 1204.3452 1213.8549 1222.7138 1245.5116 1252.7460 1263.3375 1267.4529 1288.9960 1314.5792 1324.2954 1331.0412 1334.8286 1366.5961 1381.0176 1397.2012 1457.9345 1465.9065 1471.6698 1477.2317 1492.6073 1557.9945 1606.1589 1716.0594 2937.7555 2987.4528 2991.0875 2995.2475 3018.1633 3020.8966 3060.0384 3070.6397 3071.9692 3089.1702 3090.0416 3102.9096 3115.0473 3510.4983 3527.9743 4.5328 5.3378 4.2113 4.3972 4.3871 6.1601 4.9127 6.4943 6.8287 8.0430 4.8127 1.9793 1.6412 2.8972 3.0626 6.8215 4.5534 10.2983 5.7189 6.8895 2.4428 6.7025 1.3133 3.9807 3.6815 4.1116 1.8053 2.9574 2.3859 3.3927 5.2848 5.9042 6.6500 9.4086 7.3490 7.5029 2.9336 2.1520 2.3247 2.8563 1.8001 2.1356 2.6032 4.1223 3.6828 4.8565 3.4467 2.1224 3.9151 1.9040 2.5997 2.1092 1.9159 1.8793 1.3202 1.4992 1.4045 1.8285 1.4287 1.3297 1.7855 1.2711 1.4910 1.2627 1.8201 1.4398 1.3145 1.3638 1.3599 1.3048 4.2529 1.4252 1.4788 1.0507 1.0837 1.0953 1.0470 1.0915 10.3263 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