Gaussian 09 GINC-KIMIK2032 CBGUSER 000288051 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.25659999999976 0 1 AuxInfo=1/0/N:25,16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,17.2,18.2,19.2,21.1/rA:44SOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s6s11;s4s12;s2s3;s15;s15;s1s5s14;s6s8;s6s7;s7s19;s9s10s21;s1;s8s9;s23;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s24;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8616.inp" -scrdir="/scratch/" chk=000288051.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288051 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 32 16 16 16 16 14 14 14 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 23 23 24 25 25 25 18 23 11 15 12 15 13 14 18 13 19 20 20 21 19 24 22 24 22 43 44 12 13 26 14 27 28 18 29 16 17 30 31 32 33 34 35 21 36 22 25 37 38 39 40 41 42 1.7743 1.8318 1.4271 1.4627 1.4282 1.4602 1.4457 1.4453 1.1991 1.4683 1.4055 1.4427 1.3327 1.4075 1.3709 1.3617 1.3823 1.3697 1.3692 1.0081 1.0078 1.5555 1.5544 1.1067 1.5444 1.1086 1.124 1.5208 1.119 1.5121 1.5101 1.0973 1.0981 1.1012 1.0982 1.1004 1.0977 1.4387 1.081 1.4267 1.5104 1.1078 1.1107 1.1043 1.0992 1.0989 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 18 11 12 13 13 13 19 20 19 22 22 22 43 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 6 6 11 4 4 4 12 12 18 2 2 2 3 3 16 15 15 15 30 30 31 15 15 15 33 33 34 1 1 5 6 6 8 6 6 7 7 7 19 9 9 10 1 1 1 25 25 37 8 8 9 23 23 23 40 40 41 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 15 15 14 19 20 20 21 24 24 43 44 44 12 13 26 13 26 26 11 14 27 14 27 27 6 11 28 11 28 28 12 18 29 18 29 29 3 16 17 16 17 17 30 31 32 31 32 32 33 34 35 34 35 35 5 14 14 8 21 21 7 36 36 19 22 22 10 21 21 25 37 38 37 38 38 9 39 39 40 41 42 41 42 42 102.2274 110.2223 110.2946 110.9575 124.8293 128.9402 105.6889 105.9407 113.4488 118.7576 120.304 120.7688 118.8939 105.2793 109.3383 105.2534 105.6537 116.3881 114.4515 104.9915 110.4505 105.2516 105.2824 116.8305 113.6935 109.0264 107.0276 104.2125 112.0232 110.0847 114.0239 107.7146 107.5307 104.7268 113.9679 111.7978 110.5451 103.8567 110.1656 107.5055 110.5655 107.4191 116.523 111.4033 111.3042 112.0325 107.9042 107.108 106.8378 111.2401 111.0101 111.5085 107.2096 108.4218 107.2576 124.9806 108.7277 126.2889 129.5944 105.8105 124.565 112.3754 121.4998 126.1153 110.1508 132.9247 116.9244 118.508 118.8329 122.659 108.1824 107.4863 110.0898 112.081 111.8535 107.0613 127.4685 116.757 115.7745 112.2869 112.5305 110.8737 107.0888 106.8655 106.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 23 23 18 18 18 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 19 19 19 20 20 20 13 13 20 20 13 13 19 19 21 21 20 20 24 24 19 19 24 24 22 22 43 43 44 44 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 4 4 12 12 29 29 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 6 6 8 8 7 7 19 19 1 1 1 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 18 18 23 23 23 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 19 19 24 24 22 22 24 24 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 5 14 25 37 38 12 13 26 3 16 17 11 14 27 2 16 17 6 11 28 12 18 29 4 11 28 4 11 28 8 21 8 21 7 36 7 36 6 36 19 22 6 21 9 39 10 21 8 39 9 21 9 21 3 14 27 3 14 27 3 14 27 4 6 28 4 6 28 4 6 28 4 18 29 4 18 29 4 18 29 1 5 1 5 1 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 22 7 22 9 10 9 10 40 41 42 40 41 42 40 41 42 1.3067 -179.2695 125.0998 -113.6809 2.5993 -13.5586 99.5395 -137.0666 22.3833 -96.0428 136.0306 14.966 -98.0556 138.8373 -22.9877 95.1625 -136.697 102.9015 -18.4609 -139.5782 18.6891 -104.5488 137.8336 98.2026 -143.5276 -15.5392 -72.1176 46.1523 174.1407 8.0472 -173.91 -179.7602 -1.7174 173.6316 -7.4254 1.8741 -179.1829 -1.1587 179.957 0.0107 179.8964 178.3241 0.611 -0.3023 179.7459 179.9298 0.0215 -0.0006 179.9515 178.9241 -1.1713 1.0451 -179.0503 -0.8262 115.7982 -116.9704 -116.4876 0.1368 127.3682 115.277 -128.0986 -0.8672 -102.1943 138.3555 12.4911 10.6595 -108.7908 125.3449 140.0394 20.5892 -105.2752 101.9032 -138.8843 -12.626 -10.9323 108.2802 -125.4616 -140.047 -20.8345 105.4238 -21.9564 157.4579 -141.2731 38.1412 91.815 -88.7707 177.9119 -61.6059 57.9464 63.689 -175.8288 -56.2764 -59.3079 61.1743 -179.2734 -171.0737 -51.778 67.7557 -59.8414 59.4543 178.988 64.7732 -175.9311 -56.3974 1.1258 -178.7802 179.2944 -0.6116 -179.6228 0.4729 0.2568 -179.6475 -62.4283 58.4921 178.1082 179.2422 -59.8374 59.7786 58.9886 179.9089 -60.475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15798 LenP2D= 48631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.45D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00371 0.00447 0.00557 0.00612 0.00621 0.00720 0.00986 0.01267 0.01506 0.01683 0.01694 0.01783 0.01884 0.01958 0.02093 0.02098 0.02125 0.02164 0.02341 0.02640 0.02732 0.03885 0.04042 0.04129 0.04822 0.04891 0.04921 0.05036 0.05249 0.05266 0.05639 0.05702 0.05799 0.05848 0.05883 0.05896 0.05928 0.06012 0.06352 0.06811 0.07857 0.07957 0.08472 0.08941 0.09281 0.10408 0.11615 0.13452 0.14473 0.15154 0.15419 0.15852 0.15974 0.15987 0.15999 0.16000 0.16002 0.16002 0.16013 0.16016 0.16029 0.16078 0.16464 0.17372 0.18545 0.20610 0.20811 0.21553 0.22745 0.23309 0.23840 0.23972 0.24431 0.24957 0.24984 0.25000 0.25004 0.25136 0.25452 0.26936 0.27287 0.27571 0.29516 0.30962 0.31377 0.31522 0.31730 0.32268 0.32565 0.32763 0.32885 0.32994 0.33142 0.33281 0.33433 0.33650 0.33741 0.33820 0.33853 0.33890 0.33920 0.33958 0.34020 0.34414 0.34858 0.35066 0.35874 0.35973 0.37057 0.37570 0.38445 0.39051 0.40391 0.41549 0.42213 0.44573 0.46323 0.46468 0.46819 0.49287 0.50585 0.51128 0.51790 0.56074 0.97027 RFO step: Lambda= 0.00000000D+00. 1 2 0.00034909 0.00000006 0.00000006 0.00000004 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 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.47173 3.59543 2.76515 2.82725 2.76636 2.81472 2.80259 2.79107 2.37237 2.76942 2.65563 2.66889 2.53690 2.66395 2.57255 2.58491 2.59985 2.58673 2.58631 1.92308 1.92355 2.96336 2.93386 2.08277 2.93833 2.08049 2.08078 2.92081 2.08864 2.90136 2.88176 2.08625 2.08573 2.08393 2.08472 2.08122 2.08434 2.68082 2.05633 2.69517 2.89906 2.08305 2.08319 2.06708 2.08473 2.08591 2.09138 1.71049 1.91088 1.90064 1.88195 2.16113 2.26955 1.85140 1.81859 1.94725 2.06723 2.09415 2.07594 2.11307 1.84417 1.95618 1.87109 1.84511 1.99570 1.95062 1.83924 1.98298 1.86617 1.83151 2.00498 1.93990 1.96755 1.84291 1.84688 1.97142 1.86673 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0.00027 0.00030 0.00026 0.00018 0.00021 0.00017 -0.00008 -0.00010 -0.00001 -0.00002 0.00008 0.00009 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00005 -0.00011 0.00013 -0.00006 -0.00003 0.00011 -0.00013 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00010 -0.00006 -0.00008 -0.00010 -0.00005 -0.00008 -0.00009 -0.00005 0.00007 0.00001 0.00005 0.00006 -0.00001 0.00004 0.00007 0.00001 0.00005 -0.00014 -0.00018 -0.00010 -0.00015 -0.00012 -0.00017 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00009 0.00010 0.00007 0.00008 0.00009 0.00006 0.00009 0.00010 0.00007 3.47173 3.59546 2.76516 2.82725 2.76636 2.81471 2.80257 2.79108 2.37237 2.76943 2.65563 2.66889 2.53690 2.66395 2.57255 2.58491 2.59985 2.58673 2.58631 1.92308 1.92355 2.96335 2.93387 2.08277 2.93833 2.08049 2.08079 2.92082 2.08864 2.90136 2.88175 2.08625 2.08573 2.08393 2.08472 2.08122 2.08434 2.68082 2.05633 2.69517 2.89903 2.08305 2.08319 2.06708 2.08473 2.08591 2.09138 1.71057 1.91087 1.90064 1.88198 2.16113 2.26955 1.85141 1.81858 1.94725 2.06723 2.09415 2.07594 2.11307 1.84418 1.95616 1.87110 1.84513 1.99569 1.95061 1.83924 1.98299 1.86617 1.83151 2.00498 1.93989 1.96755 1.84293 1.84691 1.97143 1.86670 1.96625 1.86631 1.96017 1.86474 1.97344 1.91676 1.87955 1.81805 1.92892 1.88559 1.94592 1.88296 1.99306 1.91509 1.91248 1.94295 1.89526 1.90594 1.89137 1.92102 1.91745 1.91937 1.90352 1.89836 1.90385 2.16431 1.98293 2.13541 2.23366 1.83874 2.21058 1.97573 2.14168 2.16578 1.94030 2.31090 2.03196 2.07511 2.07284 2.13523 1.96178 1.81719 1.85169 1.96803 1.94675 1.91065 2.23646 2.02767 2.01905 1.93365 1.94830 1.91499 1.89612 1.88234 1.88662 0.04812 -3.05911 1.45040 -2.69730 -0.68166 -0.18496 1.81638 -2.32028 0.38991 -1.70212 2.38900 0.34365 -1.65187 2.48459 -0.45399 1.62652 -2.45493 1.62358 -0.53668 -2.62504 0.49283 -1.68163 2.54444 1.66121 -2.53458 -0.36155 -1.42279 0.66461 2.83764 0.06055 -3.10166 -3.12693 -0.00595 3.09810 -0.04180 0.00630 -3.13361 -0.00368 3.13620 -0.00035 3.13272 3.12542 0.00860 -0.00094 3.14033 -3.13474 0.00494 -0.00567 3.13625 3.13768 -0.00193 0.00269 -3.13692 -0.09583 2.00253 -2.14501 -2.17238 -0.07402 2.06162 1.95755 -2.22727 -0.09163 -1.63518 2.49020 0.37259 0.36558 -1.79223 2.37334 2.54708 0.38927 -1.72834 1.75446 -2.36239 -0.26267 -0.24567 1.92067 -2.26279 -2.42299 -0.25666 1.84306 -0.56029 2.61502 -2.67432 0.50098 1.48804 -1.61984 3.08376 -1.12001 0.97190 1.07043 -3.13333 -1.04143 -1.06935 1.01008 3.10198 -3.08966 -0.99332 1.10237 -1.13388 0.96246 3.05815 1.03985 3.13619 -1.05131 0.00407 -3.13049 3.12541 -0.00915 -3.13113 0.00849 0.00159 3.14120 -1.09130 1.02437 3.11541 -3.13901 -1.02333 1.06770 0.98593 3.10160 -1.09055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001677 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.279849e-09 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 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 23 23 24 25 25 25 18 23 11 15 12 15 13 14 18 13 19 20 20 21 19 24 22 24 22 43 44 12 13 26 14 27 28 18 29 16 17 30 31 32 33 34 35 21 36 22 25 37 38 39 40 41 42 1.8372 1.9026 1.4633 1.4961 1.4639 1.4895 1.4831 1.477 1.2554 1.4655 1.4053 1.4123 1.3425 1.4097 1.3613 1.3679 1.3758 1.3688 1.3686 1.0176 1.0179 1.5681 1.5525 1.1022 1.5549 1.1009 1.1011 1.5456 1.1053 1.5353 1.525 1.104 1.1037 1.1028 1.1032 1.1013 1.103 1.4186 1.0882 1.4262 1.5341 1.1023 1.1024 1.0939 1.1032 1.1038 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 18 11 12 13 13 13 19 20 19 22 22 22 43 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 6 6 11 4 4 4 12 12 18 2 2 2 3 3 16 15 15 15 30 30 31 15 15 15 33 33 34 1 1 5 6 6 8 6 6 7 7 7 19 9 9 10 1 1 1 25 25 37 8 8 9 23 23 23 40 40 41 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 15 15 14 19 20 20 21 24 24 43 44 44 12 13 26 13 26 26 11 14 27 14 27 27 6 11 28 11 28 28 12 18 29 18 29 29 3 16 17 16 17 17 30 31 32 31 32 32 33 34 35 34 35 35 5 14 14 8 21 21 7 36 36 19 22 22 10 21 21 25 37 38 37 38 38 9 39 39 40 41 42 41 42 42 98.0041 109.4853 108.8987 107.8278 123.8239 130.0355 106.0775 104.1973 111.5692 118.4438 119.9859 118.9428 121.0702 105.6632 112.0806 107.2057 105.7171 114.3451 111.7621 105.3807 113.6163 106.9238 104.938 114.8771 111.1481 112.7321 105.5912 105.8187 112.9539 106.9558 112.6589 106.9309 112.3119 106.8412 113.0711 109.8216 107.6875 104.1658 110.5199 108.0364 111.4927 107.886 114.1938 109.7263 109.5769 111.3228 108.5905 109.2021 108.3679 110.0664 109.8618 109.9715 109.0639 108.768 109.0823 124.0047 113.6151 122.3497 127.9795 105.352 126.6569 113.201 122.7094 124.0895 111.1709 132.4049 116.4226 118.8953 118.765 122.3397 112.4013 104.1166 106.0959 112.7611 111.5369 109.4741 128.14 116.1769 115.6832 110.788 111.6302 109.7217 108.6398 107.85 108.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 23 23 18 18 18 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 19 19 19 20 20 20 13 13 20 20 13 13 19 19 21 21 20 20 24 24 19 19 24 24 22 22 43 43 44 44 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 4 4 12 12 29 29 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 6 6 8 8 7 7 19 19 1 1 1 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 18 18 23 23 23 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 19 19 24 24 22 22 24 24 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 5 14 25 37 38 12 13 26 3 16 17 11 14 27 2 16 17 6 11 28 12 18 29 4 11 28 4 11 28 8 21 8 21 7 36 7 36 6 36 19 22 6 21 9 39 10 21 8 39 9 21 9 21 3 14 27 3 14 27 3 14 27 4 6 28 4 6 28 4 6 28 4 18 29 4 18 29 4 18 29 1 5 1 5 1 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 22 7 22 9 10 9 10 40 41 42 40 41 42 40 41 2.7554 -175.2731 83.0629 -154.5822 -39.0919 -10.5986 104.0688 -132.9435 22.3413 -97.5227 136.8804 19.6897 -94.6447 142.3565 -26.012 93.1927 -140.6577 93.0162 -30.7562 -150.4104 28.243 -96.347 145.7906 95.1646 -145.2375 -20.7302 -81.5302 38.0676 162.5749 3.4739 -177.7063 -179.1591 -0.3393 177.5034 -2.4003 0.3605 -179.5432 -0.2117 179.6904 -0.0179 179.4933 179.0718 0.4904 -0.0472 179.9204 -179.604 0.2848 -0.3311 179.7012 179.7749 -0.1097 0.1529 -179.7317 -5.4898 114.7363 -122.8994 -124.4681 -4.242 118.1223 112.1598 -127.6141 -5.2498 -93.6839 142.6837 21.3509 20.9505 -102.6819 135.9853 145.9414 22.309 -99.0238 100.5191 -135.3553 -15.0529 -14.079 110.0467 -129.6509 -138.8314 -14.7057 105.5967 -32.0943 149.8403 -153.2218 28.7127 85.2653 -92.8001 176.6877 -64.1704 55.6871 61.3334 -179.5248 -59.6672 -61.2668 57.8751 177.7326 -177.0258 -56.9146 63.1597 -64.9686 55.1426 175.2169 59.5766 179.6878 -60.2379 0.2313 -179.3657 179.0717 -0.5253 -179.3986 0.4862 0.0925 179.9772 -62.5321 58.6867 178.4955 -179.8562 -58.6374 61.1714 56.4844 177.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 346.25659999999976 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7.123572 0.000000 3.987721 2.371885 1.428182 2.415058 2.991252 3.432736 5.049515 5.586018 7.542911 7.992510 1.555456 0.000000 3.580316 2.433468 3.388382 1.445679 4.225233 1.468337 3.724842 3.125440 5.244405 6.139313 1.554402 2.477976 0.000000 2.682117 3.371732 2.442575 1.445328 2.430895 3.247352 4.823785 5.205980 7.102393 7.601373 2.463928 1.544394 2.381948 0.000000 5.832167 1.462681 1.460246 3.490700 5.270661 4.637469 6.714259 6.048916 8.354903 9.329277 2.370434 2.370384 3.269857 3.263012 0.000000 5.766770 2.439408 2.443349 3.322557 5.754702 4.913706 7.145994 5.853595 8.266610 9.513433 3.216313 3.213077 3.446295 3.438594 1.512079 0.000000 7.270533 2.397657 2.394387 4.991666 6.400082 5.932484 7.919388 7.298249 9.583457 10.545405 3.528798 3.532218 4.649077 4.646721 1.510132 2.570264 0.000000 1.774307 4.657284 3.688604 2.392908 1.199086 3.536679 4.373907 5.651636 7.122689 7.186874 3.479459 2.570256 3.281474 1.520805 4.696747 4.957623 6.000850 0.000000 4.090308 4.653933 5.895965 3.342066 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3.514855 4.047042 5.098948 6.057385 4.075713 7.019181 2.952175 4.282729 0.000000 3.193612 3.842585 2.490575 2.040409 2.978193 4.224548 5.874263 5.909832 7.903756 8.541998 3.279617 2.218243 3.194984 1.118951 3.312129 3.157614 4.638055 2.181584 5.341508 4.685145 6.225199 7.503382 4.672740 7.170855 5.360833 4.246200 2.908088 3.768488 0.000000 6.221494 3.401972 2.749132 4.003015 6.058433 5.852273 8.033311 6.830601 9.233212 10.457282 4.117851 3.768720 4.389943 3.877943 2.168312 1.097342 2.855223 5.340333 6.779744 6.811135 8.040947 9.207652 7.883225 8.141690 8.528737 5.123088 4.668675 4.211435 3.296448 0.000000 6.517985 2.725704 3.403179 3.970694 6.727931 5.260741 7.554988 5.779063 8.226369 9.684735 3.749449 4.101943 3.847785 4.362001 2.167657 1.098102 2.867699 5.872950 5.963956 6.442540 7.329859 8.371917 8.289918 7.040182 9.054311 4.647369 5.117667 3.290294 4.163422 1.775072 0.000000 4.833980 2.709550 2.702981 2.413587 5.204353 4.244120 6.460954 5.122612 7.499196 8.744487 3.038440 3.025546 2.812911 2.789457 2.179085 1.101236 3.519073 4.261905 5.075883 5.319754 6.357210 7.484213 6.603857 6.433058 7.309976 4.123097 4.109584 2.577996 2.520554 1.768575 1.766101 0.000000 7.674827 3.365635 2.656225 5.524078 6.647774 6.757771 8.733671 8.175382 10.491339 11.436322 4.353202 4.012142 5.424866 5.000275 2.165198 2.893211 1.098177 6.324875 7.891019 7.438117 9.001395 10.278313 9.121997 9.516200 10.045006 4.931754 4.446913 5.488361 4.772725 2.746802 3.306797 3.882396 0.000000 7.513693 2.593318 2.650617 5.395078 6.369626 6.015615 7.799950 7.583630 9.739247 10.507050 3.541354 3.578517 4.899550 4.933097 2.164040 3.509175 1.100433 6.131011 7.166633 6.555956 8.146717 9.425266 8.869698 8.884267 9.996874 3.756982 3.830196 5.085859 5.102456 3.869482 3.844008 4.333986 1.769757 0.000000 7.967462 2.728501 3.369067 5.532298 7.336541 6.316615 8.381039 7.351972 9.664713 10.807941 4.077447 4.392974 5.043142 5.428657 2.168152 2.835634 1.097672 6.840985 7.256479 7.186314 8.441930 9.601117 9.540174 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0.000000 2.420342 8.089963 7.469900 5.309858 3.942499 5.331158 4.779290 6.513796 6.800453 6.237023 6.755254 6.224974 5.971475 5.086952 8.360525 8.412609 9.764518 3.722542 5.629641 4.791546 5.294274 5.983596 1.102301 6.977433 2.208411 7.018762 6.103994 6.771017 5.521749 8.783469 9.236279 7.508709 10.140727 9.868716 10.490500 4.811006 0.000000 2.449120 7.164712 6.345024 4.877535 2.470922 4.813499 4.272149 6.605456 7.174401 6.479897 5.780575 5.086361 5.379785 4.266190 7.407640 7.744798 8.688056 2.740819 5.494445 4.002456 5.182452 6.180356 1.102374 7.291555 2.193261 5.917484 4.716231 6.358960 4.818064 8.107831 8.649547 7.001327 9.060211 8.641861 9.504713 3.646298 1.800142 0.000000 6.753247 6.960883 8.552553 5.726824 8.415218 4.547105 5.194523 2.094690 2.089996 4.451885 6.475961 7.595699 5.119422 7.089029 8.056818 7.787783 9.267203 7.433252 3.252487 5.484447 3.807961 3.325819 8.093280 1.093853 9.437009 6.630204 8.253121 4.512110 7.786770 8.756355 7.650421 7.012385 10.130960 9.595605 9.155599 6.542981 7.826479 8.250114 0.000000 3.083937 7.746056 6.266466 5.390757 2.857420 6.355860 6.504302 8.125997 9.133654 8.809572 6.613414 5.441304 6.382056 4.431958 7.489595 7.596727 8.694097 3.137254 7.214356 5.901520 7.271336 8.333828 2.184460 8.986392 1.103193 7.050168 5.156998 7.324147 4.388291 7.612371 8.621199 6.919174 8.760667 8.798483 9.613935 5.413271 3.118668 2.525417 9.819727 0.000000 3.062501 8.606135 7.389859 5.781755 4.190319 6.769970 6.873321 8.068576 8.870140 8.666198 7.481337 6.511595 6.892743 5.217359 8.422110 8.261628 9.757517 4.017716 7.336652 6.480692 7.376883 8.218302 2.195524 8.755149 1.103815 8.002652 6.445595 7.689318 5.131869 8.307505 9.196961 7.418637 9.856675 9.996381 10.578801 6.271735 2.570079 3.115952 9.486887 1.792722 0.000000 3.843732 9.130509 7.867754 6.615030 4.105135 7.142621 6.763363 8.724940 9.275096 8.620059 7.874394 6.881434 7.480271 5.863306 9.052355 9.175822 10.300390 4.414247 7.774458 6.501830 7.540671 8.395568 2.173518 9.365550 1.106711 8.180127 6.533128 8.408428 5.981730 9.277850 10.157977 8.420768 10.445317 10.352512 11.193795 6.125189 2.558333 2.548804 10.221688 1.786150 1.789440 0.000000 6.308267 8.317240 9.209481 6.945106 7.143000 4.797236 2.825610 4.849762 3.288305 1.017650 7.101172 7.794651 6.257071 7.485888 9.475121 9.900370 10.666785 6.862702 4.055112 4.161049 2.659917 2.073859 6.390153 4.427248 7.899274 6.677338 7.738433 6.600388 8.496783 10.796497 10.268940 9.163266 11.536019 10.513111 10.996069 4.918071 5.926485 6.011822 5.351745 8.445936 8.420187 8.174139 0.000000 7.233908 9.078239 10.223837 7.652961 8.484595 5.592688 4.125473 4.794850 2.545412 1.017896 8.013610 8.868676 6.964352 8.458324 10.287675 10.530446 11.505583 8.006138 4.481477 5.352735 3.358332 2.063388 7.545442 3.906542 9.048494 7.689804 8.988369 7.050231 9.415392 11.471690 10.753860 9.745670 12.407580 11.460502 11.700244 6.274253 6.964905 7.361215 4.561320 9.667835 9.404581 9.392080 1.772263 0.000000 0.2560985 0.1580224 0.1116554 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= 283 284 284 286 286 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15712 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.46D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 283 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1553.71564837681 -1553.55412263756 0.161525739252 -1554.00055351576 -0.446430878203 -1554.07139999950 -0.070846483738 -1554.14695655171 -0.075556552206 -1554.15451817941 -0.007561627704 -1554.15544454377 -0.000926364356 -1554.15558661287 -0.000142069096 -1554.15560121935 -0.000014606486 -1554.15557141619 0.000029803158 -1554.15557358439 -0.000002168194 -1554.15557223034 0.000001354053 -1554.15557628481 -0.000004054478 -1554.15557644358 -0.000000158766 -1554.15557644561 -0.000000002031 -1554.15557644582 -0.000000000206 -1554.15557644588 -0.000000000064 -1554.15557644590 -0.000000000020 -1554.15557645 18 1.548814521853e+03 -8.680192716270e+03 3.060093805876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 4.46877039e-01 -2.15783765e-01 -4.77851418e-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 42 43 44 16 8 8 8 8 7 7 7 7 7 6 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 -0.016684959 -0.010579269 0.027210252 -0.016768686 0.017923513 -0.002964760 0.019479826 0.016044618 -0.006960997 0.000169659 0.012129936 0.021352485 0.046926003 -0.012438749 -0.073431065 -0.009138099 -0.009849556 -0.003991957 -0.001630526 -0.008737569 -0.004013585 0.010256664 0.007569536 -0.004350796 0.000742645 -0.002397502 -0.002254013 0.003156939 0.004269864 -0.000840205 -0.009536829 -0.007548948 0.000362756 0.009307375 -0.010281838 -0.005551548 -0.014049788 -0.009138992 0.000475759 0.011297395 0.004632379 0.000869779 0.000593445 0.006468946 -0.002208047 0.001087124 0.001711413 0.015186150 0.000691099 0.011739754 -0.003982350 -0.030875715 0.017326772 0.050339834 -0.011608996 -0.010669015 0.000512319 -0.010463407 0.015763290 0.017242761 0.007236116 0.013512855 0.003490890 -0.002715052 0.002859753 0.005298146 0.002517583 -0.012303702 -0.018383457 -0.001566004 -0.003533177 -0.000956777 0.010067099 -0.011872842 0.008011564 0.003213701 -0.007036058 0.004148464 -0.004695529 -0.005722190 0.005179595 -0.001456036 -0.007735950 -0.015919433 -0.000999405 -0.002715564 -0.012232119 0.004012344 0.003099715 -0.001031074 -0.003212637 0.003351241 -0.000647783 -0.000337175 -0.002674294 -0.001383020 0.003301597 0.000736434 0.002906768 -0.000335874 -0.003884780 -0.000582138 -0.002500006 0.001529553 0.003530760 0.002803212 -0.000707472 -0.004408320 0.001599557 0.001902842 0.001826976 -0.001908897 0.002827002 0.003869239 0.003872089 -0.001687708 -0.005397421 0.001994077 0.003365292 -0.000264506 -0.003267153 0.000014989 0.002730900 0.000831579 -0.004259170 -0.002234840 0.005855767 -0.001502272 -0.007156140 -0.007262120 -0.001503079 0.006600952 0.073431065 0.012133192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1554.18353256769 -1554.18354146392 -0.000008896235 -1554.18354138118 0.000000082742 -1554.18354147987 -0.000000098694 -1554.18354148393 -0.000000004060 -1554.18354148558 -0.000000001644 -1554.18354148574 -0.000000000157 -1554.18354148571 0.000000000028 -1554.18354149 8 1.547935030273e+03 -8.606444311089e+03 3.023824810723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.108869 -18.802214 -18.790802 -18.788583 -18.788331 -14.076439 -14.029004 -14.015269 -14.006014 -14.000040 -10.025055 -10.019515 -10.014873 -9.999718 -9.988830 -9.988543 -9.985938 -9.981537 -9.980984 -9.964610 -9.943268 -9.937801 -9.898782 -9.895495 -9.893895 -7.709885 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74110 1.22725 0.97898 1.00685 1.08942 0.85893 1.80475 1.79058 1.79864 0.20994 0.21188 0.21082 0.77811 0.60126 0.70127 0.80264 0.34008 0.59577 1.13243 0.85925 0.94712 0.93514 1.09309 0.97110 1.33662 0.32937 0.22102 0.44625 1.13243 0.85925 0.94777 0.93215 1.14071 0.94574 1.31488 0.38439 0.17888 0.43329 1.13247 0.85925 0.95295 0.92048 0.93329 1.33677 1.12063 0.14737 0.47928 0.33428 1.13255 0.85911 0.97701 0.87095 1.01930 1.28434 1.06035 0.32986 0.40070 0.24286 1.15922 0.83094 0.83045 0.70474 1.03081 1.02008 1.03758 0.20050 0.16562 0.19134 1.15983 0.83024 0.88834 0.78370 0.88818 1.03140 0.97964 0.06938 0.22210 0.22853 1.15975 0.83032 0.88663 0.74023 0.91487 1.07275 0.94340 0.06783 0.28258 0.14523 1.15972 0.83040 0.88411 0.72933 1.04403 0.96960 0.92472 0.30184 0.09745 0.12025 1.15905 0.83135 0.82086 0.73906 1.06744 1.01667 1.07194 0.31617 0.26766 0.32046 1.17443 0.81396 0.74367 0.57750 0.89777 0.73324 0.92647 0.10655 0.01827 0.16517 1.17444 0.81395 0.74499 0.56008 0.84390 0.77189 0.93851 0.08461 0.06001 0.18096 1.17448 0.81393 0.75132 0.59634 0.83038 0.82857 0.87069 0.06058 0.08745 0.10601 1.17444 0.81381 0.74237 0.60763 0.81719 0.88943 0.85349 0.07475 0.02547 0.11234 1.17475 0.81377 0.77733 0.42253 0.64755 0.83620 0.91353 0.05647 -0.02116 0.05076 1.17421 0.81429 0.72657 0.69462 0.93191 0.94412 0.85464 0.20454 0.22862 0.11270 1.17421 0.81425 0.72821 0.69208 0.93388 0.87740 0.91803 0.20498 0.14724 0.20373 1.17471 0.81372 0.78214 0.57653 0.72577 0.89233 0.82304 0.20389 0.09429 0.10622 1.17428 0.81404 0.76982 0.25465 0.83231 0.88934 0.87322 0.02006 0.13514 0.06633 1.17440 0.81415 0.77934 0.43769 0.90968 0.81632 0.84343 0.13748 0.12633 0.16243 1.17419 0.81401 0.75190 0.37678 0.88699 0.90085 0.85841 0.06088 0.12546 0.15567 1.17441 0.81406 0.77802 0.25426 0.86559 0.84301 0.84032 0.16999 0.03705 0.06555 1.17437 0.81423 0.72387 0.76559 0.88248 0.81493 0.93112 0.11693 0.16593 0.20682 1.17447 0.81423 0.78291 0.47288 0.84405 0.82887 0.87936 0.19094 0.19888 0.17752 1.17425 0.81442 0.72671 0.66517 0.84660 0.93061 0.93032 0.09213 0.22984 0.21550 0.51498 0.22049 0.51093 0.19567 0.50572 0.18700 0.50531 0.20038 0.50721 0.27164 0.50700 0.26854 0.50817 0.21729 0.50703 0.27105 0.50757 0.25010 0.50699 0.26987 0.51282 0.19894 0.50965 0.23440 0.50563 0.20919 0.51531 0.23934 0.50856 0.23966 0.50893 0.26407 0.50796 0.26947 0.48702 0.16948 0.48652 0.17939 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 42 43 44 S O O O O N N N N N C 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 0.251737 -0.271389 -0.269490 -0.216753 -0.177030 -0.171286 -0.081355 -0.043586 -0.061444 -0.610658 -0.157025 -0.173339 -0.119738 -0.110916 0.328258 -0.686232 -0.694021 -0.192641 0.170796 -0.201259 -0.105133 0.157726 -0.596280 -0.364113 -0.625554 0.264532 0.293392 0.307274 0.294315 0.221148 0.224457 0.274543 0.221922 0.242331 0.223133 0.288241 0.255958 0.285182 0.245354 0.251778 0.227004 0.222572 0.343495 0.334093 0.00000 5.65635086e-01 -4.43738677e-01 -4.53695442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4377 -1.1279 -1.1532 2.1608 -155.5533 -129.0055 -159.9796 5.3639 9.7434 3.0665 -7.3738 19.1739 -11.8001 5.3639 9.7434 3.0665 -125.4168 -27.3184 18.5901 -45.7911 -46.3553 17.8649 -47.5591 18.4097 8.2193 -18.4637 -5827.4051 -5383.9007 -1087.2824 -662.7818 398.7216 -390.4155 420.2656 202.1759 308.4873 -1651.4059 -1185.1788 -1244.3312 211.3544 184.6217 -252.1867 0 -1554.1835415 4.834E-9 4.439E-6 -5.4822727,14.2553455,-8.7730727,3.987948,7.243992,2.27987 C01 [X(C15H19N5O4S1)] 0.5656351 -0.4437387 -0.4536954 @ -0.000002183 0.000007674 -0.000000153 -0.000003937 0.000003230 0.000000975 0.000001457 0.000000611 -0.000005209 -0.000005956 -0.000005911 -0.000005618 0.000001844 -0.000004298 -0.000006841 -0.000002806 -0.000002262 0.000001122 0.000000076 -0.000003676 0.000005294 -0.000001113 0.000005469 -0.000001843 -0.000003141 0.000006783 0.000002002 -0.000001699 0.000003187 0.000005991 0.000003619 -0.000003889 -0.000005168 0.000002550 0.000000039 -0.000003783 0.000004566 0.000004376 0.000003494 0.000010484 0.000004004 0.000003812 0.000009882 -0.000005375 -0.000008464 0.000002523 0.000001911 -0.000005443 0.000003313 -0.000003739 -0.000005346 -0.000008437 -0.000002245 0.000009096 0.000001503 0.000002626 0.000002698 -0.000001000 -0.000000442 0.000002325 -0.000004208 0.000004642 -0.000001190 -0.000004476 0.000005494 -0.000000185 0.000013302 -0.000004211 0.000004139 0.000004256 0.000000936 0.000007821 -0.000008154 -0.000000027 0.000003870 0.000002422 -0.000002820 -0.000001677 0.000000793 -0.000004481 -0.000000338 -0.000000727 0.000001617 -0.000002736 -0.000002691 0.000000104 -0.000001904 0.000003662 0.000000080 -0.000004955 0.000003659 0.000001810 -0.000005153 0.000001006 0.000001299 -0.000003526 0.000004669 -0.000003050 -0.000006626 0.000003942 -0.000003988 -0.000006682 0.000004413 -0.000001467 -0.000007135 -0.000000570 -0.000001237 0.000001456 -0.000004898 -0.000002623 0.000005542 -0.000008060 -0.000004417 0.000006096 -0.000002529 0.000008899 -0.000001725 -0.000001805 -0.000004432 0.000004587 -0.000004613 -0.000002488 0.000006056 -0.000003910 -0.000002702 0.000005139 -0.000003235 0.000001173 0.000004831 -0.000003793 0.000003817 0.000005353 346.25659999999976 AuxInfo=1/0/N:25,16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,17.2,18.2,19.2,21.1/rA:44SOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s6s11;s4s12;s2s3;s15;s15;s1s5s14;s6s8;s6s7;s7s19;s9s10s21;s1;s8s9;s23;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s24;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000288051 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H19N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.25659999999976 0 1 AuxInfo=1/0/N:25,16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,17.2,18.2,19.2,21.1/rA:44SOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s6s11;s4s12;s2s3;s15;s15;s1s5s14;s6s8;s6s7;s7s19;s9s10s21;s1;s8s9;s23;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s24;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18260.inp" -scrdir="/scratch/" chk=000288051-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288051 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 32 16 16 16 16 14 14 14 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000270 0.000065 0.108498 0.025924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2480.5009340557 296 688 296 96 96 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 44 44 44 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 0 0 0 346.25659999999976 AuxInfo=1/0/N:25,16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,17.2,18.2,19.2,21.1/rA:44SOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s6s11;s4s12;s2s3;s15;s15;s1s5s14;s6s8;s6s7;s7s19;s9s10s21;s1;s8s9;s23;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s24;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.935962 0.000000 5.337213 2.355344 0.000000 2.980291 3.222426 3.331652 0.000000 2.744253 5.252968 4.013872 3.635326 0.000000 3.747599 3.704196 4.660712 2.454987 4.195244 0.000000 4.295205 5.710214 6.402930 4.453348 4.622127 2.300161 0.000000 5.115907 5.086767 6.544553 3.802011 6.444012 2.486495 3.647179 0.000000 6.248037 7.300468 8.677976 5.902225 7.738767 4.103788 3.779372 2.461206 0.000000 6.402743 8.221129 9.283869 6.808574 7.507569 4.693688 3.111157 4.239935 2.363378 0.000000 4.743768 1.463256 2.412422 2.418169 4.021827 2.516497 4.386233 4.435408 6.458056 7.099321 0.000000 4.187700 2.416442 1.463893 2.436539 2.915509 3.389811 4.980903 5.522295 7.476186 7.910344 1.568142 0.000000 3.917811 2.501885 3.501908 1.483065 4.162630 1.465516 3.723554 3.063000 5.200278 6.105479 1.552533 2.487656 0.000000 2.835334 3.406180 2.526741 1.476969 2.457954 3.203405 4.807130 5.094056 7.010484 7.537571 2.476658 1.554896 2.392104 0.000000 6.094145 1.496114 1.489485 3.495043 5.245313 4.745625 6.768968 6.186386 8.485158 9.410198 2.416600 2.402920 3.395185 3.307814 0.000000 6.017088 2.491179 2.500307 3.327630 5.773798 5.108479 7.309157 6.091930 8.510032 9.715716 3.294284 3.249741 3.645348 3.480692 1.535331 0.000000 7.550634 2.444723 2.437062 5.014743 6.402529 6.050943 7.969975 7.460366 9.732516 10.629007 3.599895 3.612168 4.777626 4.728474 1.524960 2.569398 0.000000 1.837161 4.722027 3.752519 2.510727 1.255402 3.460247 4.323714 5.492628 6.965617 7.065000 3.517547 2.586548 3.289940 1.545627 4.754825 5.021016 6.095084 0.000000 4.355732 4.757932 5.969151 3.388028 5.372768 1.405301 2.333295 1.361335 2.720312 3.697455 3.780202 4.758949 2.532866 4.409138 5.880144 6.050285 7.173824 4.569280 0.000000 3.714950 4.493143 5.060668 3.360058 3.662513 1.412317 1.342468 3.583854 4.519335 4.357069 3.107450 3.641433 2.608676 3.583167 5.470936 6.069906 6.684504 3.306184 2.251400 0.000000 4.632453 5.830466 6.866284 4.446287 5.552516 2.245659 1.409704 2.484294 2.411503 2.448584 4.686404 5.524771 3.663970 5.202820 6.972385 7.292222 8.226782 4.971935 1.418629 2.172047 0.000000 5.656471 7.065673 8.237319 5.648071 6.870057 3.579318 2.594816 2.872024 1.375780 1.368614 6.022365 6.922096 4.913701 6.525883 8.249778 8.467478 9.495544 6.264389 2.418119 3.583021 1.426224 0.000000 1.902621 7.406471 6.563227 4.751333 2.929039 5.041334 4.770470 6.557028 7.183680 6.727480 6.091844 5.376007 5.493631 4.275382 7.557947 7.675800 8.917641 2.822863 5.606805 4.495307 5.434207 6.343363 0.000000 5.963233 6.408273 7.898584 5.087125 7.494679 3.620836 4.101534 1.367876 1.368839 3.605531 5.745944 6.831419 4.403682 6.355301 7.545302 7.428676 8.792323 6.581994 2.256869 4.443965 2.714485 2.358057 7.217840 0.000000 2.863244 8.208830 6.973136 5.594413 3.405441 6.335325 6.254174 7.891676 8.654974 8.249478 6.999971 6.007292 6.552135 4.878171 8.098579 8.139069 9.390187 3.496078 7.005486 5.855259 6.938188 7.862753 1.534114 8.613248 0.000000 5.272417 2.076047 3.143486 3.328611 4.296017 2.593748 4.013653 4.624146 6.368709 6.759802 1.102155 2.258046 2.212220 3.313495 3.218311 4.293917 4.102982 4.028219 3.805607 2.829281 4.468683 5.798759 6.397642 5.823647 7.404328 0.000000 4.380451 3.224662 2.072047 3.303026 2.432314 3.805620 4.926197 6.158767 7.879802 7.993634 2.263557 1.100947 3.263399 2.205673 3.253336 4.268001 4.193429 2.606552 5.209483 3.638356 5.726708 7.152148 5.197198 7.399968 5.783923 2.487324 0.000000 4.700967 2.586352 4.085079 2.074177 5.234273 2.073975 4.342109 2.621423 4.995260 6.289281 2.222597 3.359248 1.101103 3.269091 3.573048 3.561184 4.875287 4.291107 2.602197 3.422801 3.945808 4.994350 6.384797 3.979549 7.449659 2.845424 4.236255 0.000000 3.240438 3.880981 2.552947 2.085413 2.976823 4.225582 5.872543 5.880719 7.881840 8.519861 3.291583 2.191988 3.263547 1.105263 3.355694 3.211518 4.710490 2.156068 5.348088 4.676832 6.209018 7.485349 4.661506 7.144312 4.951803 4.225882 2.850251 3.952248 0.000000 6.401882 3.444883 2.763955 4.019796 6.053799 6.023332 8.163815 7.076514 9.480938 10.644041 4.173730 3.773830 4.580137 3.908118 2.172617 1.103995 2.835621 5.375642 7.008383 6.898102 8.217846 9.414559 7.983583 8.407376 8.245099 5.168866 4.689257 4.591452 3.342469 0.000000 6.835916 2.770914 3.448386 3.996185 6.765931 5.531986 7.798466 6.139616 8.594185 9.996787 3.844380 4.149354 4.088104 4.421413 2.170496 1.103722 2.807032 5.964267 6.303999 6.625786 7.623743 8.700348 8.567953 7.422143 9.108718 4.756102 5.176334 3.709650 4.237389 1.792743 0.000000 5.093995 2.729678 2.774633 2.412130 5.254916 4.435471 6.646191 5.318913 7.714318 8.948493 3.097327 3.053544 3.005621 2.826635 2.191951 1.102769 3.522231 4.332962 5.300495 5.463284 6.554062 7.693334 6.839201 6.641344 7.357219 4.183201 4.136421 2.941100 2.586561 1.798818 1.789243 0.000000 7.915988 3.412193 2.722876 5.545199 6.695956 6.873289 8.791225 8.319312 10.627801 11.517775 4.436073 4.116545 5.556805 5.096850 2.167246 2.824865 1.103185 6.437132 8.032810 7.474435 9.090919 10.383616 9.237159 9.669442 9.537865 5.017914 4.641205 5.702155 4.852039 2.643746 3.157906 3.840266 0.000000 7.793226 2.658702 2.637693 5.427469 6.331557 6.114129 7.816290 7.729971 9.866093 10.558172 3.615517 3.646969 5.009842 5.003193 2.163251 3.511136 1.101333 6.210707 7.295235 6.552689 8.211810 9.509548 9.003632 9.036923 9.514742 3.836825 3.967878 5.237723 5.143117 3.828611 3.810499 4.340827 1.795446 0.000000 8.230347 2.712850 3.402674 5.494095 7.309461 6.405951 8.407554 7.500291 9.802236 10.875517 4.096223 4.434552 5.122808 5.467911 2.165888 2.828445 1.102986 6.898924 7.384523 7.180499 8.512892 9.695600 9.703898 8.786940 10.254107 4.559103 5.103267 4.987356 5.480682 3.207851 2.616547 3.823226 1.793482 1.795490 0.000000 3.752060 4.401580 4.560460 3.536488 2.916854 2.199927 2.150318 4.586379 5.601326 5.261144 2.959938 3.134250 2.950586 3.302885 5.214833 5.992256 6.341701 2.888777 3.293054 1.088163 3.228672 4.614406 4.312058 5.516787 5.525056 2.605493 2.845065 3.933544 4.381846 6.722218 6.669977 5.494051 7.061983 6.102036 6.970322 0.000000 2.420342 8.089963 7.469900 5.309858 3.942498 5.331158 4.779290 6.513796 6.800453 6.237023 6.755255 6.224974 5.971475 5.086953 8.360525 8.412610 9.764518 3.722542 5.629641 4.791547 5.294273 5.983596 1.102300 6.977433 2.208411 7.018762 6.103994 6.771017 5.521750 8.783469 9.236279 7.508710 10.140727 9.868716 10.490500 4.811006 0.000000 2.449120 7.164712 6.345024 4.877536 2.470922 4.813500 4.272150 6.605457 7.174401 6.479898 5.780576 5.086361 5.379786 4.266190 7.407641 7.744798 8.688057 2.740819 5.494446 4.002457 5.182452 6.180357 1.102374 7.291556 2.193261 5.917485 4.716230 6.358961 4.818065 8.107831 8.649548 7.001328 9.060212 8.641861 9.504713 3.646298 1.800142 0.000000 6.753247 6.960883 8.552553 5.726825 8.415218 4.547105 5.194523 2.094691 2.089996 4.451884 6.475961 7.595700 5.119422 7.089030 8.056819 7.787784 9.267204 7.433253 3.252488 5.484448 3.807961 3.325819 8.093280 1.093853 9.437008 6.630204 8.253122 4.512110 7.786771 8.756355 7.650421 7.012385 10.130960 9.595605 9.155600 6.542982 7.826479 8.250115 0.000000 3.083937 7.746056 6.266466 5.390758 2.857419 6.355860 6.504302 8.125997 9.133654 8.809573 6.613414 5.441304 6.382056 4.431958 7.489595 7.596727 8.694097 3.137253 7.214356 5.901520 7.271335 8.333828 2.184460 8.986392 1.103194 7.050168 5.156998 7.324147 4.388291 7.612371 8.621199 6.919174 8.760667 8.798483 9.613935 5.413271 3.118668 2.525417 9.819727 0.000000 3.062502 8.606135 7.389860 5.781755 4.190319 6.769970 6.873322 8.068576 8.870140 8.666199 7.481337 6.511595 6.892744 5.217359 8.422110 8.261628 9.757518 4.017716 7.336653 6.480693 7.376883 8.218302 2.195524 8.755149 1.103815 8.002652 6.445595 7.689318 5.131869 8.307505 9.196961 7.418637 9.856675 9.996381 10.578801 6.271735 2.570080 3.115952 9.486888 1.792722 0.000000 3.843732 9.130510 7.867755 6.615031 4.105135 7.142622 6.763363 8.724941 9.275096 8.620060 7.874395 6.881435 7.480273 5.863306 9.052356 9.175823 10.300391 4.414248 7.774459 6.501831 7.540671 8.395569 2.173519 9.365551 1.106712 8.180128 6.533128 8.408428 5.981730 9.277850 10.157978 8.420768 10.445318 10.352512 11.193795 6.125190 2.558334 2.548804 10.221689 1.786150 1.789440 0.000000 6.308267 8.317239 9.209481 6.945106 7.143000 4.797237 2.825610 4.849762 3.288304 1.017650 7.101173 7.794651 6.257072 7.485888 9.475121 9.900370 10.666785 6.862703 4.055113 4.161049 2.659917 2.073859 6.390153 4.427249 7.899274 6.677338 7.738434 6.600388 8.496783 10.796497 10.268940 9.163267 11.536020 10.513111 10.996069 4.918072 5.926485 6.011823 5.351745 8.445935 8.420187 8.174140 0.000000 7.233907 9.078238 10.223838 7.652961 8.484595 5.592688 4.125473 4.794849 2.545412 1.017896 8.013610 8.868677 6.964352 8.458324 10.287675 10.530446 11.505583 8.006138 4.481478 5.352735 3.358333 2.063388 7.545442 3.906543 9.048494 7.689804 8.988369 7.050231 9.415392 11.471690 10.753860 9.745671 12.407581 11.460502 11.700244 6.274253 6.964905 7.361215 4.561320 9.667834 9.404581 9.392080 1.772263 0.000000 C15H19N5O4S 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 0 0 0 346.25659999999976 AuxInfo=1/0/N:25,16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,17.2,18.2,19.2,21.1/rA:44SOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s6s11;s4s12;s2s3;s15;s15;s1s5s14;s6s8;s6s7;s7s19;s9s10s21;s1;s8s9;s23;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s24;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2560984 0.1580224 0.1116554 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= 18528 NPrTT= 94109 LenC2= 15712 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.46D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1553.74520250405 -1553.45462100874 0.290581495317 -1553.98970365380 -0.535082645061 -1554.11020945778 -0.120505803981 -1554.17073426765 -0.060524809868 -1554.18169422058 -0.010959952931 -1554.18314107132 -0.001446850743 -1554.18334593523 -0.000204863913 -1554.18339728549 -0.000051350255 -1554.18340230771 -0.000005022222 -1554.18345687308 -0.000054565370 -1554.18345872557 -0.000001852495 -1554.18345746418 0.000001261390 -1554.18346096531 -0.000003501128 -1554.18346119207 -0.000000226757 -1554.18346119768 -0.000000005607 -1554.18346119807 -0.000000000394 -1554.18346119807 -0.000000000004 -1554.18346119807 0.000000000004 -1554.18346120 19 1.547935394288e+03 -8.606445280551e+03 3.023825491009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 740000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 5.18D+02 1.41D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.88D+02 2.96D+00. 132 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 9.45D-01 6.01D-02. 132 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 7.65D-04 2.45D-03. 103 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.38D-07 2.94D-05. 15 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.28D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 3.91D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 649 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.302 10.043 212.202 1.567 -26.559 177.470 509.462 10.006 341.287 16.988 -92.718 388.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7088.700S 2018-04-15T00:07:54.000+02:00 -88.10883 -18.80222 -18.79079 -18.78858 -18.78833 -14.07644 -14.02900 -14.01527 -14.00602 -14.00004 -10.02502 -10.01952 -10.01488 -9.99972 -9.98883 -9.98854 -9.98593 -9.98154 -9.98098 -9.96462 -9.94326 -9.93778 -9.89877 -9.89550 -9.89390 -7.70985 -5.73219 -5.72714 -5.72115 -1.00975 -0.98961 -0.98060 -0.95734 -0.91964 -0.90730 -0.86695 -0.83504 -0.79697 -0.75635 -0.74725 -0.71754 -0.70822 -0.68760 -0.66694 -0.63935 -0.61937 -0.61668 -0.59928 -0.58585 -0.55998 -0.54878 -0.53945 -0.52311 -0.51105 -0.50944 -0.48092 -0.46626 -0.46345 -0.46286 -0.44729 -0.43514 -0.43196 -0.42220 -0.41730 -0.41578 -0.40867 -0.40511 -0.39533 -0.39380 -0.38648 -0.37965 -0.37004 -0.36560 -0.35653 -0.35390 -0.34943 -0.34895 -0.34500 -0.32910 -0.32434 -0.32129 -0.31933 -0.31141 -0.29479 -0.29386 -0.28082 -0.26454 -0.26120 -0.24876 -0.24422 -0.23789 -0.23317 -0.23175 -0.21942 -0.20671 -0.20334 -0.08913 -0.06896 -0.04340 -0.02473 -0.00834 0.00706 0.01359 0.03707 0.05665 0.06191 0.07078 0.08301 0.08646 0.09165 0.09407 0.09854 0.10427 0.10551 0.11019 0.11164 0.11383 0.11840 0.12060 0.12745 0.13708 0.14001 0.14796 0.15434 0.15681 0.15794 0.16471 0.17033 0.17357 0.18181 0.18382 0.18697 0.18935 0.19295 0.19697 0.20179 0.20800 0.21764 0.22157 0.22734 0.23074 0.23846 0.24329 0.25222 0.25301 0.25772 0.26446 0.26696 0.27128 0.27432 0.27715 0.28168 0.29203 0.29416 0.29773 0.30611 0.30943 0.32083 0.32232 0.32787 0.33057 0.33851 0.34575 0.34983 0.35763 0.35884 0.36502 0.37008 0.37744 0.38581 0.38844 0.39400 0.39687 0.40518 0.40966 0.41677 0.41978 0.43219 0.43610 0.44361 0.46048 0.46227 0.47970 0.48167 0.49326 0.50454 0.51001 0.51194 0.53679 0.54142 0.54827 0.55649 0.56278 0.57907 0.59509 0.60446 0.61175 0.62338 0.63099 0.63814 0.64404 0.65234 0.66368 0.67655 0.70293 0.70591 0.71696 0.73101 0.74498 0.74969 0.77793 0.80631 0.80990 0.81960 0.82570 0.83427 0.84501 0.86876 0.87824 0.88749 0.89549 0.91870 0.91915 0.92325 0.93564 0.94466 0.95168 0.96659 0.97252 0.98293 0.99261 1.01317 1.02750 1.03290 1.05665 1.06503 1.07486 1.08018 1.08718 1.09097 1.09797 1.10504 1.12281 1.12869 1.13190 1.13925 1.15586 1.17869 1.18192 1.21851 1.22724 1.25381 1.26022 1.27072 1.27441 1.31666 1.32496 1.35314 1.39334 1.45918 1.47369 1.51080 1.59526 1.66680 1.69189 1.79807 1.85740 5.12881 5.14813 5.23842 7.42349 22.33715 22.40152 22.43671 22.45547 22.48353 22.49450 22.49885 22.55968 22.57587 22.60179 22.61957 22.62648 22.63746 22.64316 22.70403 31.44523 31.47280 31.51872 31.54072 31.56289 41.49620 41.52058 41.55512 41.57816 191.67161 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 42 43 44 S O O O O N N N N N C 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 0.251737 -0.271511 -0.269485 -0.216820 -0.177098 -0.171326 -0.081434 -0.043506 -0.061397 -0.610690 -0.156714 -0.173242 -0.119909 -0.111009 0.328177 -0.686221 -0.693979 -0.192333 0.170694 -0.201176 -0.105000 0.157741 -0.596301 -0.364143 -0.625646 0.264536 0.293321 0.307274 0.294286 0.221169 0.224476 0.274534 0.221908 0.242308 0.223107 0.288201 0.255953 0.285160 0.245358 0.251792 0.227015 0.222587 0.343503 0.334099 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 20 21 22 23 24 25 S O O O O N N N N N C C C C C C C C C C C C C C C 0.251737 -0.271511 -0.269485 -0.216820 -0.177098 -0.171326 -0.081434 -0.043506 -0.061397 0.066912 0.107822 0.120079 0.187365 0.183277 0.328177 0.033959 -0.006656 -0.192333 0.170694 0.087025 -0.105000 0.157741 -0.055188 -0.118785 0.075749 0.00000 -5.60387091e-02 7.09196012e-01 -4.64552663e-01 2.87301511e+02 1.00431775e+01 2.12201823e+02 1.56706628e+00 -2.65587537e+01 1.77469747e+02 -7.6092 -4.5553 0.0011 0.0012 0.0014 5.8222 16.6576 30.2614 33.4070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6508 30.2379 33.4004 46.9571 48.1544 62.1666 81.4461 86.3931 108.2790 128.8916 154.5201 161.2370 165.9991 191.7229 206.9641 213.6225 237.6070 244.1214 257.3746 272.3630 282.1671 287.8588 330.0902 338.1264 354.4459 390.4377 413.1164 420.8501 464.2316 490.0758 509.1582 514.8792 544.2787 546.4585 548.8576 562.5207 595.3003 603.7197 616.9846 645.7201 648.5159 671.9732 694.9834 706.3641 713.7115 729.1023 758.1051 761.4418 783.1016 791.6775 823.4186 843.1167 848.7474 859.7107 875.4958 912.9706 924.1519 931.6359 950.4626 959.7573 982.2793 986.6872 1000.4015 1005.2763 1013.0157 1035.6016 1038.5826 1057.6933 1064.2609 1071.4633 1125.1583 1139.7860 1184.0975 1194.2658 1202.5988 1209.7698 1226.8748 1249.8178 1254.0457 1254.7451 1261.0106 1272.9452 1282.1804 1294.7525 1301.5760 1313.7045 1326.6487 1334.9954 1356.8595 1382.2254 1383.6434 1386.9886 1394.7987 1395.0037 1427.9447 1432.1089 1452.4767 1456.1664 1460.7462 1467.7555 1473.1714 1480.3054 1482.1212 1545.3861 1578.9799 1586.7904 1632.6604 2986.3150 2994.4525 3008.3731 3037.5655 3038.1273 3060.2956 3079.2819 3081.5725 3093.7771 3096.0244 3096.4385 3102.5950 3110.8758 3121.0635 3122.3637 3168.5269 3226.5452 3540.3728 3695.5347 6.3683 4.1462 5.4048 4.8558 5.6225 3.7569 3.9859 6.7251 5.2626 4.0172 2.9105 1.4890 3.6064 3.5421 2.4494 3.2151 4.4891 1.0903 4.1446 1.8318 4.4889 4.8652 3.6279 4.2837 2.9274 2.7181 6.5235 8.6138 5.1589 4.8131 8.6503 1.2286 4.6488 1.0719 7.2003 4.2856 6.7056 5.2622 5.0061 5.9689 5.8287 8.5461 7.6337 5.3860 8.3574 7.5236 1.2060 4.5672 6.0474 3.7152 1.8307 6.6684 7.8485 2.9722 5.6030 3.9351 1.5569 1.4340 2.1058 2.4747 1.7886 1.3269 4.2001 5.1251 5.0236 4.1075 3.0967 2.0522 1.8083 2.0764 3.8428 1.9660 2.1739 1.7755 2.0487 2.2355 2.1033 1.8599 1.2211 1.6848 3.1126 1.4838 1.2213 1.5102 4.9867 4.5034 1.2789 1.2526 2.3889 1.2889 3.1139 1.3967 1.2035 1.2210 2.9513 1.1069 1.0504 1.0507 3.7486 1.0412 1.0674 1.0460 1.0481 8.1419 1.8786 10.3671 2.7364 1.0368 1.0353 1.0357 1.0595 1.0839 1.0875 1.0963 1.0881 1.1020 1.0909 1.0969 1.1012 1.0995 1.1062 1.1010 1.0922 1.0985 1.0443 1.1056 0.0010 0.0022 0.0036 0.0063 0.0077 0.0086 0.0156 0.0296 0.0364 0.0393 0.0409 0.0228 0.0586 0.0767 0.0618 0.0864 0.1493 0.0383 0.1618 0.0801 0.2106 0.2375 0.2329 0.2886 0.2167 0.2441 0.6560 0.8989 0.6550 0.6811 1.3213 0.1919 0.8114 0.1886 1.2780 0.7990 1.4001 1.1300 1.1228 1.4663 1.4443 2.2736 2.1724 1.5833 2.5082 2.3564 0.4084 1.5602 2.1850 1.3719 0.7313 2.7928 3.3311 1.2943 2.5303 1.9325 0.7834 0.7333 1.1208 1.3430 1.0168 0.7611 2.4766 3.0516 3.0374 2.5954 1.9680 1.3526 1.2068 1.4044 2.8663 1.5048 1.7958 1.4920 1.7457 1.9277 1.8653 1.7118 1.1314 1.5628 2.9162 1.4166 1.1830 1.4916 4.9774 4.5792 1.3262 1.3153 2.5914 1.4509 3.5124 1.5830 1.3795 1.4000 3.5456 1.3376 1.3056 1.3126 4.7127 1.3216 1.3649 1.3504 1.3566 11.4564 2.7595 15.3797 4.2976 5.4479 5.4697 5.5224 5.7595 5.8944 6.0010 6.1249 6.0877 6.2148 6.1608 6.1963 6.2454 6.2694 6.3486 6.3242 6.4605 6.7381 7.7120 8.8960 0.1940 0.3416 0.4767 1.0806 1.0775 0.5899 1.4560 0.8857 0.3929 0.4692 1.6723 0.3949 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