Gaussian 09 GINC-KIMIK2027 CBGUSER 000234979 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.24416099999974 0 1 AuxInfo=1/0/N:19,20,23,15,17,16,18,21,22,9,11,10,12,13,14,6,7,8,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.4,23.1/rA:40S1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s3;s6;s7;s6;s7;s8;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s21s22;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25317.inp" -scrdir="/scratch/" chk=000234979.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 000234979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 14 14 12 12 12 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 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 2 3 4 5 8 6 24 7 25 9 11 10 12 13 14 15 26 16 27 17 28 18 29 21 30 22 31 19 32 20 33 19 34 20 35 36 37 23 38 23 39 40 1.8909 1.6661 1.7626 1.7507 1.3994 1.4329 1.039 1.4428 1.0409 1.4112 1.4084 1.4084 1.4059 1.3995 1.4019 1.3949 1.0863 1.3963 1.0868 1.3958 1.0926 1.3964 1.093 1.3977 1.0908 1.3961 1.0897 1.3983 1.0898 1.3982 1.0896 1.3985 1.0906 1.399 1.0907 1.0867 1.0881 1.3993 1.0902 1.4003 1.0901 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 2 2 7 4 4 9 5 5 10 3 3 13 6 6 15 7 7 16 6 6 17 7 7 18 8 8 21 8 8 22 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 13 13 23 14 14 23 21 21 22 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 8 6 24 24 7 25 25 9 11 11 10 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 21 30 30 22 31 31 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 23 38 38 23 39 39 22 40 40 108.8172 117.463 117.6449 104.0448 104.9856 102.4218 117.8755 119.8516 116.9377 113.0934 115.9458 117.2593 112.8232 118.2106 121.5898 120.078 119.6241 119.8058 120.5108 120.2133 116.9908 122.5737 119.6098 120.6191 119.7701 119.4117 120.7798 119.8039 119.2566 121.7969 118.9458 119.1442 120.7995 120.0548 118.0366 120.8802 121.08 118.2218 120.1271 121.6424 120.5427 119.5597 119.8969 120.3741 119.676 119.9498 120.9204 119.2634 119.8161 120.6761 119.4095 119.9138 119.5904 120.2245 120.1843 119.8728 120.1023 120.0245 120.5196 119.5154 119.9645 120.3307 119.6798 119.9893 120.3164 119.8654 119.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 24 24 2 2 25 25 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 3 3 14 14 3 3 13 13 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 38 38 14 14 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 8 8 8 6 24 6 24 6 24 7 25 7 25 7 25 13 14 9 11 9 11 10 12 10 12 15 26 15 26 17 28 17 28 16 27 16 27 18 29 18 29 21 30 21 30 22 31 22 31 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 23 38 23 38 23 39 23 39 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 37 22 40 22 40 21 40 21 40 -167.0157 67.0063 -40.2415 -51.224 91.8018 69.0898 -147.8845 178.2393 -38.7349 -53.6144 168.9977 -174.7552 47.8569 76.8112 -60.5768 -84.8089 100.4675 144.9571 -39.0498 0.6125 176.6056 -111.1793 71.6062 28.0552 -149.1593 175.8847 -4.4831 -0.1711 179.461 -176.1476 4.1398 -0.2281 -179.9407 -177.7204 1.4923 -0.5259 178.6868 178.2984 -1.245 1.109 -178.4344 -174.4293 4.9249 -0.0095 179.3447 174.4833 -4.4553 -0.1055 -179.0441 0.3107 179.997 -179.3246 0.3617 -0.3999 179.7105 -179.6204 0.49 0.4962 -179.4975 -179.7829 0.2234 -0.778 179.5125 178.7689 -0.9406 -0.0828 179.6625 -179.4356 0.3097 0.3134 -179.5292 179.2351 -0.6075 -0.0488 179.6111 -179.734 -0.0741 0.7308 -179.5045 -179.38 0.3847 -0.3607 179.9793 179.6329 -0.0271 -0.134 -179.8989 179.574 -0.1909 0.2926 179.8996 -179.4516 0.1554 -0.4109 179.982 179.4312 -0.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81535 LenC2= 14058 LenP2D= 42778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.16D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00261 0.00324 0.00679 0.00992 0.01325 0.01345 0.01848 0.01883 0.01937 0.01999 0.02027 0.02039 0.02057 0.02067 0.02079 0.02083 0.02090 0.02094 0.02107 0.02108 0.02109 0.02112 0.02114 0.02117 0.02120 0.02121 0.02125 0.02127 0.02130 0.02136 0.02145 0.02151 0.02197 0.02243 0.07418 0.09797 0.11858 0.13873 0.14836 0.15838 0.15911 0.15980 0.15993 0.15998 0.15999 0.16000 0.16001 0.16002 0.16004 0.16008 0.16012 0.16017 0.16026 0.16068 0.16147 0.20059 0.20877 0.21499 0.21874 0.21999 0.22009 0.22021 0.22063 0.22273 0.23234 0.23561 0.23702 0.24229 0.24750 0.26045 0.27774 0.29737 0.31296 0.34491 0.34571 0.34732 0.34743 0.34755 0.34777 0.34793 0.34814 0.34838 0.34862 0.34950 0.35004 0.35083 0.35197 0.35215 0.35333 0.38259 0.40401 0.40964 0.41278 0.41390 0.41397 0.41673 0.41743 0.42039 0.42536 0.43552 0.44742 0.45196 0.45253 0.45582 0.45675 0.45798 0.45849 0.45995 0.46117 0.46250 0.46383 0.46848 0.51666 RFO step: Lambda=-1.77119363D-08. 1 2 3 0.00180096 0.00000109 0.00000000 0.00000044 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.87035 3.38750 3.28526 3.30348 2.69041 2.68560 1.93622 2.68776 1.93531 2.68523 2.68340 2.68616 2.68479 2.67329 2.67428 2.66476 2.07335 2.66460 2.07362 2.66690 2.06860 2.66699 2.06963 2.67004 2.06802 2.67037 2.07080 2.67300 2.07063 2.67277 2.07082 2.67167 2.07040 2.67146 2.07068 2.06901 2.06876 2.67386 2.07028 2.67371 2.07033 2.06953 1.89985 2.05988 2.13233 1.90660 1.70815 1.71853 2.13044 2.24892 1.98892 2.04527 2.21652 2.00495 2.03442 2.06661 2.12749 2.08889 2.06917 2.12867 2.08526 2.11503 2.05258 2.11373 2.09538 2.09128 2.09650 2.09659 2.09163 2.09497 2.08719 2.10075 2.09516 2.08940 2.10123 2.09222 2.07609 2.09529 2.11155 2.08184 2.08125 2.11920 2.10281 2.08365 2.09669 2.10473 2.08227 2.09618 2.11081 2.07825 2.09411 2.11152 2.07721 2.09443 2.08118 2.10072 2.10129 2.07883 2.10189 2.10244 2.10501 2.08349 2.09461 2.09889 2.08733 2.09695 2.09067 2.09649 2.09596 3.01533 0.74350 -1.03440 -0.73011 2.42502 1.45143 -1.67663 -3.06107 0.09405 -0.95274 1.92945 -3.01549 -0.13330 1.33195 -2.06905 -1.23114 1.97496 2.90727 -0.25529 -0.24822 2.87240 3.02740 -0.12799 0.14901 -3.00638 3.11698 -0.03067 -0.00411 3.13142 -3.12922 0.02612 -0.00886 -3.13670 3.11896 -0.02019 -0.00918 3.13486 -3.12065 0.04900 0.00701 -3.10652 -3.08804 0.02942 -0.01321 3.10424 3.08150 -0.01525 0.00436 -3.09238 0.01194 -3.13804 -3.12358 0.00963 0.00415 -3.14084 -3.13989 -0.00170 0.01428 -3.13412 -3.14102 -0.00624 0.00018 -3.13386 3.11387 -0.02017 0.00761 3.13720 -3.10961 0.01997 0.01022 -3.12646 3.10596 -0.03073 -0.00664 3.13480 -3.13979 0.00165 0.00304 3.13759 -3.13512 -0.00057 -0.00655 3.13520 -3.14127 0.00048 -0.00523 -3.13977 3.12874 -0.00581 0.00671 3.13587 -3.12280 0.00637 -0.01573 3.13829 3.12093 -0.00824 -0.00003 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00004 -0.00010 0.00012 -0.00008 0.00011 -0.00008 0.00010 -0.00010 0.00102 0.00086 0.00099 0.00083 0.00106 0.00091 -0.00038 -0.00041 -0.00031 -0.00028 -0.00011 -0.00008 -0.00111 -0.00116 -0.00095 -0.00101 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00009 -0.00001 -0.00004 0.00002 -0.00003 -0.00003 -0.00008 -0.00003 -0.00005 0.00000 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00006 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00004 -0.00002 0.00010 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00003 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00011 0.00019 0.00002 -0.00005 -0.00001 0.00001 -0.00002 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-0.00122 -0.00084 -0.00077 -0.00113 -0.00122 -0.00131 -0.00140 0.00000 -0.00005 -0.00006 -0.00011 -0.00005 -0.00013 0.00002 -0.00006 -0.00009 -0.00012 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00010 -0.00008 -0.00011 0.00004 0.00001 0.00011 0.00007 0.00000 -0.00004 0.00010 0.00000 0.00014 0.00005 0.00004 0.00002 0.00006 0.00004 0.00000 0.00001 0.00008 0.00009 0.00005 -0.00002 0.00011 0.00005 0.00000 -0.00005 0.00003 -0.00002 -0.00007 -0.00002 -0.00003 0.00002 -0.00008 -0.00005 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00003 -0.00007 0.00001 -0.00002 0.00005 0.00010 0.00003 0.00005 -0.00003 3.87024 3.38769 3.28527 3.30343 2.69039 2.68561 1.93620 2.68776 1.93533 2.68520 2.68341 2.68616 2.68479 2.67331 2.67429 2.66477 2.07334 2.66460 2.07362 2.66689 2.06861 2.66698 2.06963 2.67003 2.06802 2.67037 2.07079 2.67299 2.07063 2.67276 2.07082 2.67168 2.07040 2.67146 2.07068 2.06901 2.06876 2.67386 2.07028 2.67370 2.07032 2.06953 1.89981 2.05979 2.13241 1.90643 1.70827 1.71864 2.13022 2.24863 1.98907 2.04541 2.21658 2.00499 2.03436 2.06672 2.12738 2.08890 2.06916 2.12870 2.08524 2.11504 2.05259 2.11372 2.09538 2.09129 2.09651 2.09660 2.09163 2.09495 2.08719 2.10075 2.09516 2.08940 2.10124 2.09220 2.07610 2.09525 2.11158 2.08184 2.08125 2.11921 2.10281 2.08365 2.09669 2.10473 2.08227 2.09618 2.11079 2.07827 2.09411 2.11153 2.07720 2.09443 2.08119 2.10072 2.10128 2.07882 2.10190 2.10244 2.10501 2.08351 2.09461 2.09890 2.08732 2.09696 2.09067 2.09648 2.09597 3.01664 0.74510 -1.03294 -0.73032 2.42437 1.45093 -1.67757 -3.06143 0.09326 -0.95138 1.93097 -3.01422 -0.13187 1.33335 -2.06748 -1.23187 1.97412 2.90599 -0.25651 -0.24906 2.87162 3.02627 -0.12921 0.14770 -3.00778 3.11698 -0.03072 -0.00418 3.13131 -3.12927 0.02600 -0.00885 -3.13676 3.11887 -0.02030 -0.00919 3.13482 -3.12060 0.04898 0.00698 -3.10662 -3.08811 0.02931 -0.01318 3.10425 3.08161 -0.01517 0.00436 -3.09242 0.01204 -3.13803 -3.12343 0.00968 0.00419 -3.14082 -3.13982 -0.00165 0.01428 -3.13411 -3.14094 -0.00615 0.00023 -3.13387 3.11398 -0.02012 0.00761 3.13715 -3.10958 0.01995 0.01015 -3.12648 3.10593 -0.03071 -0.00672 3.13474 -3.13977 0.00169 0.00302 3.13758 -3.13512 -0.00056 -0.00652 3.13520 -3.14126 0.00047 -0.00524 -3.13980 3.12879 -0.00578 0.00664 3.13588 -3.12282 0.00642 -0.01562 3.13832 3.12098 -0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000006 0.005665 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.656537e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 2 3 4 5 8 6 24 7 25 9 11 10 12 13 14 15 26 16 27 17 28 18 29 21 30 22 31 19 32 20 33 19 34 20 35 36 37 23 38 23 39 40 2.0481 1.7926 1.7385 1.7481 1.4237 1.4212 1.0246 1.4223 1.0241 1.421 1.42 1.4215 1.4207 1.4146 1.4152 1.4101 1.0972 1.41 1.0973 1.4113 1.0947 1.4113 1.0952 1.4129 1.0944 1.4131 1.0958 1.4145 1.0957 1.4144 1.0958 1.4138 1.0956 1.4137 1.0958 1.0949 1.0947 1.4149 1.0955 1.4149 1.0956 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 2 2 7 4 4 9 5 5 10 3 3 13 6 6 15 7 7 16 6 6 17 7 7 18 8 8 21 8 8 22 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 13 13 23 14 14 23 21 21 22 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 8 6 24 24 7 25 25 9 11 11 10 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 21 30 30 22 31 31 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 23 38 38 23 39 39 22 40 40 108.8533 118.0225 122.1733 109.2404 97.8695 98.4645 122.0649 128.8535 113.9569 117.1854 126.997 114.8754 116.5638 118.4083 121.8964 119.6845 118.555 121.964 119.4763 121.1823 117.6043 121.1078 120.0567 119.8216 120.1208 120.1256 119.8414 120.0328 119.5871 120.3644 120.0438 119.7139 120.3914 119.8752 118.951 120.0513 120.9829 119.2806 119.2466 121.4214 120.4822 119.3843 120.1317 120.5922 119.3052 120.1022 120.9404 119.0749 119.9835 120.9812 119.0154 120.002 119.2425 120.3625 120.395 119.1084 120.4294 120.461 120.6084 119.3754 120.0126 120.2576 119.5952 120.1466 119.7865 120.1198 120.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 24 24 2 2 25 25 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 3 3 14 14 3 3 13 13 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 38 38 14 14 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 8 8 8 6 24 6 24 6 24 7 25 7 25 7 25 13 14 9 11 9 11 10 12 10 12 15 26 15 26 17 28 17 28 16 27 16 27 18 29 18 29 21 30 21 30 22 31 22 31 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 23 38 23 38 23 39 23 39 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 37 22 40 22 40 21 40 21 172.7656 42.5995 -59.2668 -41.8321 138.9434 83.1609 -96.0636 -175.3866 5.3889 -54.5878 110.5493 -172.7749 -7.6377 76.3153 -118.5476 -70.5392 113.1569 166.5745 -14.6271 -14.2222 164.5762 173.4574 -7.3335 8.5378 -172.2531 178.59 -1.7571 -0.2357 179.4172 -179.2912 1.4968 -0.5078 -179.7197 178.7032 -1.1567 -0.526 179.6141 -178.8002 2.8073 0.4018 -177.9907 -176.9314 1.6857 -0.7571 177.86 176.5567 -0.8738 0.25 -177.1805 0.6841 -179.7962 -178.9677 0.5519 0.2381 -179.9569 -179.9023 -0.0972 0.8182 -179.5721 -179.9672 -0.3575 0.0106 -179.5567 178.4114 -1.1558 0.4361 179.748 -178.1677 1.1442 0.5857 -179.1332 177.9584 -1.7606 -0.3805 179.6106 -179.8965 0.0946 0.1743 179.7706 -179.6292 -0.0329 -0.3755 179.6335 -179.9816 0.0273 -0.2995 -179.8957 179.2635 -0.3327 0.3843 179.6724 -178.9232 0.3648 -0.901 179.8107 178.8163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.24416099999974 AuxInfo=1/0/N:19,20,23,15,17,16,18,21,22,9,11,10,12,13,14,6,7,8,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.4,23.1/rA:40S1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s3;s6;s7;s6;s7;s8;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s21s22;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.890948 0.000000 2.895470 1.666053 0.000000 3.123569 1.762610 2.703301 0.000000 3.116529 1.750710 2.710930 2.738492 0.000000 3.599503 2.770276 3.319400 1.432929 4.105105 0.000000 3.540368 2.712407 4.042753 3.354265 1.442847 4.708638 0.000000 4.199489 2.629523 1.399439 3.217714 2.980994 3.949561 4.404168 0.000000 4.609073 3.982611 4.718161 2.440605 5.125841 1.411198 5.436085 5.271258 0.000000 4.736818 3.715998 5.012241 3.750869 2.464587 5.087422 1.408357 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2.438081 7.876615 0.000000 5.903848 5.543629 6.153029 4.259944 6.878785 2.839417 7.503390 6.461448 2.452117 8.805418 2.458076 7.110693 5.674897 7.857210 1.414492 9.628026 1.413787 8.118853 0.000000 6.135084 5.521126 6.903949 5.735400 4.264983 6.853749 2.843306 7.367565 7.150937 2.453279 7.935260 2.458513 8.013260 7.597566 8.432409 1.414367 9.096608 1.413676 9.330584 0.000000 6.597901 4.804339 3.749790 4.452534 5.042749 4.853610 6.234745 2.435699 5.427800 6.810906 5.223191 7.127206 1.412922 2.829886 6.239742 8.092605 6.073648 8.359239 6.541275 8.798765 0.000000 6.775489 5.047541 3.723718 5.423684 4.728600 6.300798 5.898475 2.440426 7.126127 6.094261 6.700319 7.124379 2.837258 1.413097 8.174231 7.428301 7.816379 8.288698 8.494923 8.434218 2.448046 0.000000 7.278140 5.454322 4.240292 5.400974 5.338248 6.037579 6.492372 2.818228 6.662483 6.804981 6.456421 7.585326 2.456477 2.452260 7.573225 8.094850 7.403512 8.757055 7.920598 8.994288 1.414944 1.414865 0.000000 4.051272 2.349190 3.407681 1.024603 2.541602 2.097622 3.068326 3.533736 2.600980 4.169511 3.371927 3.247866 3.432053 4.543318 4.000012 5.129671 4.534443 4.417991 4.795777 5.243278 4.376909 5.295749 5.223568 0.000000 3.960931 2.368741 2.573618 3.357889 1.024122 4.744045 2.091542 2.805573 5.714529 2.586157 5.452566 3.377785 3.863000 2.872170 7.058374 3.990629 6.849635 4.538428 7.557454 4.795284 4.715086 3.958727 4.758768 3.219361 0.000000 5.548371 4.375035 5.416443 2.659679 4.877067 2.184842 5.109344 5.471101 1.097167 6.164927 3.450250 4.770829 4.853047 6.617172 2.178310 6.807728 3.917632 5.586292 3.445705 6.561333 5.567014 7.154720 6.691230 2.388199 5.605380 0.000000 5.710914 4.406339 4.936699 5.064806 2.664094 6.475228 2.185618 4.997974 7.137946 1.097313 7.433254 3.449741 5.898422 4.710529 8.546540 2.177411 8.792265 3.917066 9.295752 3.446059 6.449125 5.402336 6.230934 4.569713 2.363162 6.707733 0.000000 3.003857 2.902708 3.187981 2.736978 4.608482 2.187730 5.596952 4.003125 3.451735 6.939365 1.094658 5.570118 3.886512 5.371086 3.925120 8.025826 2.176428 6.884377 3.447050 8.013598 5.209457 6.387888 6.325258 3.732242 5.132212 4.359333 7.265267 0.000000 3.135006 2.834747 4.597020 2.943711 2.740794 3.823876 2.189133 5.426027 4.415916 3.451378 4.677738 1.095201 5.911378 6.222852 5.615083 3.923207 5.813336 2.175105 6.227034 3.446540 7.051281 7.319881 7.684787 2.984734 3.744938 4.262276 4.360617 4.742940 0.000000 4.911463 3.376841 2.713535 2.814357 4.282575 2.884382 5.499793 2.179297 3.712634 6.477962 3.044518 6.051800 1.094350 3.451945 4.482902 7.729179 3.958744 7.378346 4.598232 8.133896 2.187670 3.931198 3.452461 3.156298 4.359787 4.173620 6.438183 3.068562 5.675519 0.000000 5.303580 3.935942 2.628116 4.977990 3.568147 6.066472 4.776120 2.172290 7.172772 5.036111 6.353288 6.026301 3.447409 1.095818 8.331012 6.420316 7.646283 7.217096 8.550093 7.399252 3.924945 2.193676 3.453654 5.057467 2.688960 7.286222 4.390489 5.789110 6.230499 4.342555 0.000000 6.986288 6.244848 7.086950 4.608825 7.141614 3.441718 7.480853 7.169801 2.169184 8.619301 3.926194 6.999491 6.284511 8.453315 1.095729 9.238533 3.436273 7.761101 2.181164 8.857309 6.905989 8.917773 8.224886 4.694917 7.862601 2.498374 9.171675 5.020838 6.285837 5.344079 9.212699 0.000000 7.201638 6.249088 7.186193 6.661663 4.611319 7.964140 3.442260 7.369762 8.359257 2.168334 9.058398 3.924118 8.141670 7.191272 9.731137 1.095829 10.330846 3.434757 10.644865 2.180818 8.682838 7.815357 8.533211 6.058047 4.681258 7.732524 2.495619 9.032929 5.018974 8.539564 6.878180 10.186124 0.000000 5.187757 5.311107 5.576011 4.645797 6.952838 3.435322 7.808866 6.132074 3.916120 9.176961 2.166746 7.548529 5.584726 7.526791 3.435282 10.154055 1.095611 8.720939 2.178840 9.961510 6.636713 8.327073 7.944818 5.493518 7.528125 5.013209 9.578183 2.491760 6.601149 4.547141 8.087242 4.346005 11.190668 0.000000 5.396554 5.255985 6.950521 5.226479 4.647959 6.004685 3.436877 7.656120 6.192322 3.915452 6.974506 2.166257 8.139362 8.249648 7.287421 3.434108 7.949023 1.095757 8.101233 2.179060 9.124956 9.231312 9.631044 4.962135 5.499887 5.732647 5.012752 7.161029 2.488421 7.970032 8.166108 7.685116 4.345456 8.778074 0.000000 6.857990 6.613994 7.166231 5.354771 7.972369 3.934289 8.583655 7.451791 3.444564 9.886121 3.449257 8.144148 6.600989 8.845609 2.182926 10.680424 2.182637 9.104246 1.094873 10.335799 7.383519 9.433536 8.785450 5.872212 8.646764 4.350414 10.386247 4.349445 7.238448 5.513330 9.560609 2.517963 11.698854 2.515283 9.019010 0.000000 7.099124 6.589277 7.996733 6.741077 5.359680 7.793760 3.938046 8.454264 7.986529 3.445678 8.891575 3.449895 9.075378 8.660087 9.217084 2.183418 9.999751 2.183132 10.159189 1.094742 9.827736 9.458029 10.007175 6.226295 5.871765 7.341052 4.350400 9.010229 4.348741 9.181697 8.447594 9.561580 2.518437 10.874744 2.516581 11.130925 0.000000 7.298735 5.540344 4.638270 4.895228 5.877029 5.034745 6.997993 3.427968 5.370862 7.610871 5.389980 7.775436 2.171446 3.925397 5.993328 8.830884 6.021435 8.972919 6.304871 9.458732 1.095547 3.441445 2.180141 4.788757 5.655565 5.513378 7.313472 5.545605 7.638204 2.513798 5.020297 6.544652 9.433407 6.589726 9.672831 7.044175 10.458809 0.000000 7.580691 5.910931 4.599398 6.402713 5.392620 7.349561 6.459112 3.433021 8.168070 6.441823 7.766845 7.770431 3.932737 2.174001 9.243824 7.724753 8.901793 8.855694 9.587645 8.849220 3.442373 1.095570 2.181527 6.222475 4.508480 8.141258 5.608143 7.417012 8.073988 5.026521 2.525674 9.969068 7.973217 9.398697 9.850184 10.528540 9.834812 4.348975 0.000000 8.367144 6.519938 5.335257 6.366089 6.320282 6.944178 7.398395 3.913372 7.437777 7.597018 7.390443 8.506463 3.447226 3.444080 8.282562 8.829746 8.251025 9.618790 8.669512 9.775097 2.180961 2.180568 1.095146 6.109511 5.717045 7.404326 6.965111 7.321507 8.652186 4.357131 4.361343 8.845088 9.182766 8.792154 10.503799 9.479688 10.751775 2.512488 2.514147 0.000000 0.2285647 0.1815360 0.1283100 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81535 LenC2= 13920 LenP2D= 42145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.71D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1618.32037823443 -1618.40719118423 -0.086812949799 -1618.66717592393 -0.259984739705 -1617.47605290459 1.191123019344 -1618.64417351646 -1.168120611869 -1618.78482963355 -0.140656117095 -1618.78671571197 -0.001886078416 -1618.78680273967 -0.000087027699 -1618.78682508445 -0.000022344783 -1618.78682944497 -0.000004360522 -1618.78696769164 -0.000138246669 -1618.78696851820 -0.000000826559 -1618.78696828886 0.000000229340 -1618.78696861466 -0.000000325796 -1618.78696861824 -0.000000003584 -1618.78696861890 -0.000000000656 -1618.78696861899 -0.000000000094 -1618.78696861897 0.000000000022 -1618.78696862 18 1.613374259970e+03 -8.122013027899e+03 2.730276662905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05477812e-01 3.97922194e-01 1.83777927e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 7 7 6 6 6 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 -0.004721122 -0.052375599 -0.069587490 0.015305458 0.002744465 0.057278444 -0.010956030 0.022625207 -0.008536166 -0.004647824 -0.007573933 0.004109856 0.003489764 0.002533233 0.013818386 0.012524076 0.003069193 0.010190016 0.000994243 0.013362484 -0.003421328 -0.002795751 0.013205797 -0.003381312 0.002259382 0.000970728 -0.001102612 -0.001826442 0.002316707 0.000077405 0.002591379 0.006542725 -0.006868016 -0.001459104 0.001638459 -0.008718733 -0.005682745 -0.004469270 0.002279214 0.002212245 -0.000928845 -0.003921852 -0.004070418 -0.007896019 0.006777358 0.003727274 -0.003253354 0.010774414 -0.006764829 0.003462676 -0.005877932 0.003309142 -0.006951846 -0.007793480 -0.010563798 -0.002000881 -0.000776070 0.006205421 -0.008838232 0.002246087 -0.005617087 0.001547430 0.009796230 0.009128821 0.008413252 -0.000826848 0.001459450 0.009331454 0.006356691 -0.000141759 0.008643832 -0.008332437 -0.004596671 -0.004815882 -0.009101777 0.005579130 -0.003122661 0.003823210 -0.003639014 0.004790324 0.004450636 0.002402095 -0.000526273 0.000280150 -0.001053202 0.002035490 0.001313944 -0.000789878 -0.001206291 -0.000717159 0.000570954 -0.001520731 -0.002524263 -0.001344635 -0.003142744 0.002406023 0.000978283 -0.000947712 0.004082224 -0.001947646 0.001950408 -0.002087418 0.001528113 -0.001583954 -0.002466593 -0.005608268 -0.001294925 0.000107630 0.003055670 -0.003712894 0.001225115 -0.002096774 0.000615908 0.002843327 0.002583635 0.002532792 -0.000702185 0.000418458 0.003829482 0.002507309 0.069587490 0.011094100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1618.82313517366 -1618.82318893692 -0.000053763268 -1618.82338037064 -0.000191433711 -1618.82337467733 0.000005693304 -1618.82338207104 -0.000007393710 -1618.82338199028 0.000000080760 -1618.82338212338 -0.000000133099 -1618.82338212721 -0.000000003831 -1618.82338212761 -0.000000000396 -1618.82338212770 -0.000000000097 -1618.82338212770 0.000000000001 -1618.82338213 11 1.612069088155e+03 -8.007933138156e+03 2.673832700379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.058960 -76.507983 -18.800607 -14.043559 -14.039409 -9.977617 -9.964123 -9.964050 -9.923147 -9.921844 -9.921818 -9.919059 -9.918739 -9.914902 -9.914175 -9.912777 -9.912446 -9.911863 -9.910762 -9.909415 -9.908101 -9.907072 -9.904303 -7.659812 -6.476959 -5.686518 -5.672646 -5.671681 -4.693626 -4.692946 -4.692559 -0.962874 -0.881782 -0.853348 -0.787036 -0.776115 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4.776338 5.141004 5.154630 5.231191 6.346419 7.302420 22.264920 22.270480 22.280378 22.516305 22.533306 22.536455 22.545037 22.552572 22.553081 22.617568 22.627527 22.628862 22.654105 22.668539 22.671229 22.757842 22.765075 22.767560 31.505672 31.523714 41.535000 166.725201 191.492900 121.096232 106.133231 29.116769 22.045216 22.045653 15.957119 15.957932 15.957623 15.956220 15.954090 15.956851 15.954443 15.956331 15.954980 15.956231 15.955375 15.956036 15.956008 15.956124 15.954752 15.954920 15.956250 15.956284 18.392589 15.610038 17.447575 17.469021 17.470239 14.676885 14.674358 14.676076 2.503104 1.952348 1.888053 1.552370 1.567315 1.575765 1.902626 1.613087 1.603020 1.612243 1.753057 1.725856 2.002778 1.977919 1.455645 1.477370 1.472920 1.605016 1.609722 1.684424 1.374811 1.348662 1.277628 1.468371 1.363642 1.368330 1.396218 1.427660 1.380397 1.453566 1.333610 1.341195 1.433519 1.197321 1.260018 1.362359 1.364861 1.548211 1.166726 1.434640 1.355770 1.466683 1.393358 1.394394 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2.298331 2.346579 2.351520 2.928073 2.464749 3.061095 2.587825 2.811922 1.961408 2.071775 1.757912 2.170399 2.336444 2.260318 2.785592 2.598891 2.835258 2.846183 2.765945 2.394931 2.546646 2.685316 2.700634 2.722154 2.652668 2.860947 2.955952 2.963247 2.972180 2.945268 2.923811 2.906176 2.889867 2.921351 2.946987 2.829394 2.956898 2.970039 2.966317 3.035071 3.057870 3.017175 2.985064 2.718563 2.759662 2.696161 2.691214 2.657025 2.529586 2.580019 2.805523 2.717299 2.757449 2.815239 2.727100 2.701909 2.768056 3.607116 3.474053 2.908840 3.214104 3.354156 5.322039 11.846097 11.571470 11.471866 13.835898 13.839391 13.668097 25.484660 29.516234 57.408818 57.410375 57.408843 57.406469 57.407791 57.407812 57.406542 57.405989 57.405819 57.392269 57.392065 57.391772 57.395774 57.396303 57.396388 57.381222 57.381159 57.381544 80.067965 80.072626 105.842407 431.582830 494.987878 1.612069088155D+03 PT12873S 2017-12-18T02:57:38.000+01:00 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 35 36 37 38 39 40 S P O N N C C C 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 -0.095777 0.578105 -0.465729 -0.738110 -0.699298 0.516898 0.435979 0.330866 -0.445470 -0.427472 -0.316639 -0.342570 -0.310161 -0.372369 -0.198157 -0.202667 -0.245350 -0.206279 -0.258219 -0.249698 -0.220833 -0.197119 -0.242141 0.336615 0.336916 0.226041 0.242809 0.301584 0.277761 0.276712 0.270245 0.228409 0.231152 0.231102 0.234981 0.233091 0.235316 0.235881 0.237538 0.236059 0.00000 -9.97762 -9.96412 -9.96405 -9.92315 -9.92184 -9.92182 -9.91906 -9.91874 -9.91490 -9.91418 -9.91278 -9.91245 -9.91186 -9.91076 -9.90941 -9.90810 -9.90707 -9.90430 -7.65981 -6.47696 -5.68652 -5.67265 -5.67168 -4.69363 -4.69295 -4.69256 -0.96287 -0.88178 -0.85335 -0.78704 -0.77611 -0.76821 -0.70812 -0.69177 -0.68328 -0.68186 -0.67724 -0.66858 -0.66052 -0.58742 -0.56788 -0.56571 -0.56322 -0.55587 -0.55102 -0.52485 -0.49931 -0.49156 -0.48575 -0.47130 -0.45501 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74114 1.22722 0.97886 1.00889 1.08586 0.91017 1.80513 1.80045 1.78764 0.21053 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0.02977 0.23998 1.17438 0.81407 0.75462 0.53522 0.88756 0.87024 0.86215 0.16358 0.16871 0.10412 1.17438 0.81411 0.75200 0.54923 0.88246 0.85565 0.88148 0.19265 0.11888 0.16865 1.17443 0.81416 0.75747 0.51588 0.90412 0.79920 0.89785 -0.01087 0.21759 0.12472 1.17443 0.81416 0.75789 0.51333 0.90700 0.91289 0.78015 0.15089 -0.04237 0.22501 1.17443 0.81413 0.75717 0.52843 0.91307 0.79131 0.89570 0.05040 0.17405 0.11635 1.17443 0.81413 0.75724 0.52589 0.88789 0.93692 0.77416 0.01295 0.12897 0.20072 1.17440 0.81420 0.75320 0.52864 0.92846 0.80582 0.87519 0.14808 0.19591 0.03331 1.17439 0.81421 0.75261 0.52459 0.89474 0.92059 0.79640 0.08866 0.07248 0.22200 1.17443 0.81415 0.75724 0.52443 0.89371 0.84061 0.86617 0.12396 0.07063 0.14350 1.17443 0.81417 0.75730 0.51888 0.88945 0.85713 0.85399 0.11553 0.16403 0.05492 1.17441 0.81420 0.75526 0.53165 0.87071 0.85928 0.87469 0.03707 0.16380 0.16129 0.48322 0.14923 0.48568 0.15097 0.51453 0.25748 0.51489 0.26433 0.51135 0.21167 0.51224 0.21736 0.51077 0.22299 0.51133 0.23673 0.51577 0.25694 0.51589 0.25792 0.51540 0.25481 0.51561 0.25660 0.51543 0.25365 0.51551 0.25438 0.51507 0.25126 0.51527 0.25201 0.51520 0.25138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O N N C C C 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 -0.133853 0.748923 -0.461061 -0.804616 -0.862167 0.547639 0.540289 0.369945 -0.428186 -0.414062 -0.349055 -0.361630 -0.334640 -0.389496 -0.194538 -0.193364 -0.215037 -0.213308 -0.257207 -0.260680 -0.208836 -0.199825 -0.242367 0.367556 0.363349 0.227988 0.220785 0.276985 0.270402 0.266237 0.251943 0.227298 0.226190 0.229780 0.227782 0.230923 0.230107 0.233668 0.232722 0.233418 0.00000 1.93640740e-01 4.59779775e-01 1.98828272e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4922 1.1686 5.0537 5.2104 -132.7801 -139.9626 -159.2832 6.3340 1.3374 1.2504 11.2285 4.0460 -15.2745 6.3340 1.3374 1.2504 -24.0543 -18.7203 165.4380 38.1438 -19.0242 57.8800 -32.1994 -0.0685 85.5561 -4.1290 -5460.0280 -4509.6731 -1790.3296 353.2065 142.1603 272.7630 -118.3811 -46.3014 -244.0731 -1680.0604 -1281.7981 -1042.8707 -173.1350 -58.1100 109.4375 0 -1618.8233821 6.333E-9 1.236E-5 8.3481179,3.0081263,-11.3562442,4.7091378,0.9943246,0.9296333 C01 [X(C18H17N2O1P1S1)] 0.1936407 0.4597798 1.9882827 @ 0.000006282 0.000009730 0.000025212 0.000018537 -0.000078765 -0.000000878 -0.000006440 0.000070960 -0.000019351 0.000013382 0.000007781 0.000000644 -0.000008023 0.000006905 -0.000012881 -0.000010494 -0.000006487 -0.000004490 0.000001192 0.000000777 0.000007029 0.000006255 -0.000011032 -0.000005021 0.000007103 -0.000004176 -0.000015514 -0.000003278 0.000005231 0.000007462 0.000005996 -0.000004037 -0.000006390 0.000006534 0.000003094 0.000003601 -0.000007325 0.000005839 0.000009220 -0.000009456 -0.000001038 -0.000000884 -0.000007859 -0.000001270 -0.000008419 0.000001752 0.000003651 0.000009215 0.000008480 -0.000000281 -0.000013957 0.000005307 0.000006754 0.000007760 0.000003890 -0.000012809 -0.000007028 0.000006229 0.000003994 0.000013246 -0.000005237 -0.000007999 -0.000001277 -0.000006513 -0.000002256 0.000006839 -0.000010848 0.000005582 -0.000003880 -0.000006236 0.000004061 0.000001677 -0.000000103 0.000002463 0.000014347 -0.000003108 -0.000004846 -0.000005946 0.000000334 0.000004162 0.000011154 0.000004679 -0.000003639 -0.000008485 0.000007343 -0.000001103 0.000004823 -0.000002100 -0.000000315 -0.000007399 -0.000000931 0.000003004 0.000006951 -0.000000129 -0.000005911 -0.000011237 -0.000000636 0.000007971 0.000014295 0.000005593 -0.000006344 -0.000012081 0.000005933 0.000003176 0.000006514 0.000002843 -0.000006611 -0.000015735 0.000002193 0.000005755 0.000011580 -0.000009910 -0.000001269 -0.000004954 -0.000008077 0.000000843 0.000003711 -0.000013153 -0.000001543 0.000000529 323.24416099999974 AuxInfo=1/0/N:19,20,23,15,17,16,18,21,22,9,11,10,12,13,14,6,7,8,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.4,23.1/rA:40S1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s3;s6;s7;s6;s7;s8;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s21s22;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234979 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.24416099999974 0 1 AuxInfo=1/0/N:19,20,23,15,17,16,18,21,22,9,11,10,12,13,14,6,7,8,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.4,23.1/rA:40S1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s3;s6;s7;s6;s7;s8;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s21s22;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11423.inp" -scrdir="/scratch/" chk=000234979-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 14 14 12 12 12 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 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000068 0.108180 0.027342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.395213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.2079321871 280 644 280 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.24416099999974 AuxInfo=1/0/N:19,20,23,15,17,16,18,21,22,9,11,10,12,13,14,6,7,8,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.4,23.1/rA:40S1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s3;s6;s7;s6;s7;s8;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s21s22;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.048101 0.000000 3.127442 1.792589 0.000000 3.250031 1.738484 2.879167 0.000000 3.326200 1.748128 2.669725 2.640636 0.000000 3.796857 2.853392 3.743836 1.421156 4.045511 0.000000 3.957735 2.841013 4.070032 3.391487 1.422303 4.733354 0.000000 4.489737 2.819580 1.423702 3.313123 3.176552 4.145118 4.564415 0.000000 5.069283 4.104723 5.041154 2.441372 4.988356 1.420964 5.429886 5.222333 0.000000 5.250742 4.113137 5.031617 4.658989 2.444641 6.027245 1.421455 5.295170 6.622967 0.000000 3.659101 3.281592 3.817391 2.483681 4.836226 1.419997 5.688100 4.405171 2.456423 7.035423 0.000000 3.840984 3.236291 4.841544 3.472646 2.486141 4.565931 1.420731 5.519139 5.100992 2.454886 5.532524 0.000000 5.208558 3.493686 2.472594 3.276257 4.035892 3.727676 5.318700 1.414643 4.567953 6.112422 4.011584 6.108596 0.000000 5.429646 3.816584 2.428329 4.508068 3.622265 5.485304 4.906606 1.415170 6.500198 5.284720 5.813225 6.095502 2.464254 0.000000 5.986606 5.296207 6.099561 3.736493 6.343969 2.452504 6.806774 6.277912 1.410129 8.021617 2.830486 6.388460 5.467616 7.608984 0.000000 6.199763 5.292275 6.381801 5.681140 3.739673 6.960987 2.453708 6.679701 7.384633 1.410046 8.038501 2.828320 7.426790 6.680227 8.749089 0.000000 4.851223 4.688500 5.143532 3.761255 6.224067 2.446832 7.009368 5.626546 2.820528 8.360553 1.411265 6.728987 5.023079 7.041187 2.439961 9.300089 0.000000 5.067938 4.646798 6.233104 4.763103 3.764477 5.751367 2.449080 6.856990 6.067409 2.819759 6.771598 1.411308 7.423796 7.333632 7.292475 2.438082 7.876615 0.000000 5.903849 5.543629 6.153028 4.259944 6.878785 2.839418 7.503390 6.461448 2.452117 8.805418 2.458077 7.110692 5.674897 7.857209 1.414493 9.628026 1.413787 8.118852 0.000000 6.135084 5.521126 6.903950 5.735400 4.264983 6.853749 2.843306 7.367565 7.150938 2.453279 7.935260 2.458514 8.013260 7.597566 8.432409 1.414366 9.096609 1.413677 9.330584 0.000000 6.597901 4.804340 3.749790 4.452534 5.042748 4.853610 6.234745 2.435699 5.427800 6.810906 5.223191 7.127206 1.412922 2.829886 6.239742 8.092605 6.073649 8.359239 6.541275 8.798765 0.000000 6.775489 5.047541 3.723718 5.423684 4.728599 6.300798 5.898475 2.440425 7.126127 6.094260 6.700319 7.124379 2.837258 1.413097 8.174230 7.428301 7.816379 8.288698 8.494923 8.434218 2.448046 0.000000 7.278140 5.454322 4.240292 5.400974 5.338248 6.037579 6.492372 2.818228 6.662483 6.804981 6.456420 7.585325 2.456477 2.452260 7.573224 8.094851 7.403512 8.757055 7.920598 8.994288 1.414944 1.414865 0.000000 4.051272 2.349191 3.407681 1.024604 2.541602 2.097622 3.068325 3.533737 2.600980 4.169511 3.371928 3.247866 3.432054 4.543317 4.000012 5.129671 4.534444 4.417990 4.795777 5.243277 4.376910 5.295749 5.223568 0.000000 3.960930 2.368741 2.573617 3.357889 1.024122 4.744045 2.091543 2.805573 5.714529 2.586157 5.452566 3.377785 3.863000 2.872170 7.058373 3.990630 6.849636 4.538429 7.557454 4.795284 4.715086 3.958726 4.758768 3.219361 0.000000 5.548371 4.375035 5.416443 2.659679 4.877067 2.184842 5.109344 5.471102 1.097167 6.164927 3.450250 4.770829 4.853048 6.617172 2.178310 6.807728 3.917632 5.586292 3.445704 6.561333 5.567015 7.154720 6.691230 2.388199 5.605380 0.000000 5.710914 4.406339 4.936699 5.064806 2.664094 6.475228 2.185619 4.997974 7.137947 1.097313 7.433255 3.449741 5.898422 4.710529 8.546540 2.177411 8.792265 3.917067 9.295752 3.446059 6.449125 5.402336 6.230934 4.569713 2.363163 6.707734 0.000000 3.003857 2.902708 3.187980 2.736978 4.608482 2.187731 5.596952 4.003125 3.451736 6.939365 1.094657 5.570117 3.886512 5.371086 3.925120 8.025826 2.176429 6.884377 3.447051 8.013598 5.209457 6.387888 6.325258 3.732243 5.132212 4.359333 7.265267 0.000000 3.135006 2.834747 4.597020 2.943711 2.740794 3.823876 2.189132 5.426027 4.415916 3.451378 4.677738 1.095200 5.911379 6.222852 5.615083 3.923207 5.813336 2.175105 6.227034 3.446540 7.051281 7.319881 7.684787 2.984734 3.744938 4.262276 4.360617 4.742940 0.000000 4.911464 3.376842 2.713535 2.814358 4.282575 2.884383 5.499794 2.179297 3.712634 6.477962 3.044518 6.051800 1.094351 3.451945 4.482901 7.729180 3.958745 7.378346 4.598232 8.133896 2.187670 3.931198 3.452460 3.156299 4.359787 4.173621 6.438184 3.068562 5.675519 0.000000 5.303580 3.935942 2.628117 4.977990 3.568147 6.066473 4.776121 2.172290 7.172772 5.036111 6.353287 6.026301 3.447409 1.095818 8.331012 6.420316 7.646284 7.217096 8.550093 7.399252 3.924945 2.193675 3.453654 5.057467 2.688960 7.286222 4.390489 5.789110 6.230499 4.342555 0.000000 6.986288 6.244848 7.086950 4.608826 7.141615 3.441719 7.480853 7.169801 2.169185 8.619301 3.926195 6.999492 6.284512 8.453316 1.095730 9.238534 3.436274 7.761101 2.181165 8.857309 6.905990 8.917774 8.224887 4.694918 7.862601 2.498375 9.171676 5.020839 6.285838 5.344079 9.212699 0.000000 7.201638 6.249088 7.186194 6.661663 4.611319 7.964140 3.442260 7.369762 8.359257 2.168334 9.058398 3.924118 8.141671 7.191272 9.731136 1.095829 10.330847 3.434757 10.644865 2.180818 8.682838 7.815357 8.533212 6.058047 4.681259 7.732524 2.495619 9.032929 5.018974 8.539565 6.878180 10.186125 0.000000 5.187758 5.311106 5.576010 4.645797 6.952838 3.435322 7.808866 6.132074 3.916120 9.176961 2.166746 7.548529 5.584726 7.526791 3.435282 10.154055 1.095610 8.720938 2.178840 9.961510 6.636713 8.327073 7.944818 5.493518 7.528125 5.013208 9.578183 2.491760 6.601149 4.547140 8.087242 4.346005 11.190668 0.000000 5.396553 5.255984 6.950520 5.226478 4.647959 6.004685 3.436876 7.656120 6.192322 3.915453 6.974506 2.166257 8.139363 8.249648 7.287420 3.434108 7.949023 1.095757 8.101232 2.179061 9.124956 9.231312 9.631044 4.962134 5.499887 5.732646 5.012752 7.161029 2.488420 7.970032 8.166108 7.685116 4.345456 8.778073 0.000000 6.857990 6.613994 7.166231 5.354772 7.972369 3.934290 8.583655 7.451791 3.444564 9.886122 3.449258 8.144149 6.600990 8.845609 2.182927 10.680425 2.182637 9.104246 1.094874 10.335800 7.383519 9.433536 8.785450 5.872213 8.646764 4.350414 10.386247 4.349446 7.238448 5.513330 9.560609 2.517964 11.698855 2.515283 9.019010 0.000000 7.099124 6.589277 7.996734 6.741077 5.359680 7.793760 3.938046 8.454264 7.986529 3.445678 8.891575 3.449896 9.075379 8.660087 9.217083 2.183418 9.999751 2.183132 10.159189 1.094742 9.827736 9.458029 10.007175 6.226294 5.871765 7.341052 4.350400 9.010229 4.348741 9.181697 8.447594 9.561579 2.518438 10.874744 2.516581 11.130926 0.000000 7.298735 5.540344 4.638271 4.895228 5.877029 5.034745 6.997993 3.427968 5.370862 7.610872 5.389980 7.775436 2.171446 3.925397 5.993327 8.830884 6.021436 8.972919 6.304871 9.458732 1.095548 3.441446 2.180142 4.788757 5.655565 5.513378 7.313472 5.545605 7.638204 2.513798 5.020298 6.544652 9.433407 6.589726 9.672831 7.044175 10.458809 0.000000 7.580692 5.910931 4.599398 6.402713 5.392620 7.349561 6.459113 3.433021 8.168071 6.441824 7.766845 7.770431 3.932737 2.174002 9.243824 7.724754 8.901793 8.855695 9.587645 8.849221 3.442372 1.095570 2.181527 6.222476 4.508480 8.141259 5.608144 7.417012 8.073988 5.026522 2.525674 9.969069 7.973218 9.398697 9.850185 10.528540 9.834813 4.348976 0.000000 8.367144 6.519938 5.335258 6.366090 6.320282 6.944179 7.398396 3.913373 7.437777 7.597019 7.390443 8.506463 3.447226 3.444080 8.282561 8.829746 8.251026 9.618790 8.669512 9.775097 2.180961 2.180569 1.095147 6.109511 5.717045 7.404327 6.965112 7.321507 8.652187 4.357131 4.361344 8.845089 9.182767 8.792154 10.503800 9.479688 10.751776 2.512488 2.514147 0.000000 C18H17N2OPS 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 0 323.24416099999974 AuxInfo=1/0/N:19,20,23,15,17,16,18,21,22,9,11,10,12,13,14,6,7,8,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.4,23.1/rA:40S1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s3;s6;s7;s6;s7;s8;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s21s22;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2285647 0.1815360 0.1283100 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= 16290 NPrTT= 81535 LenC2= 13920 LenP2D= 42145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.71D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1618.35260396097 -1618.37730920096 -0.024705239991 -1618.65550241702 -0.278193216061 -1617.29570591054 1.359796506474 -1618.67605033758 -1.380344427036 -1618.80466813538 -0.128617797796 -1618.82197489968 -0.017306764303 -1618.82318590546 -0.001211005782 -1618.82338860506 -0.000202699601 -1618.82341256208 -0.000023957014 -1618.82330273207 0.000109830006 -1618.82330898932 -0.000006257254 -1618.82330742175 0.000001567571 -1618.82330942084 -0.000001999083 -1618.82330945775 -0.000000036912 -1618.82330945832 -0.000000000576 -1618.82330945851 -0.000000000189 -1618.82330945852 -0.000000000009 -1618.82330946 18 1.612069465390e+03 -8.007933294253e+03 2.673832587218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 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= 750000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.33D+02 8.06D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.50D+02 1.75D+00. 120 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.85D-01 9.63D-02. 120 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.60D-04 2.57D-03. 95 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.60D-07 3.63D-05. 15 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.58D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.25D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.067 -22.474 275.065 -0.918 -12.448 205.251 482.121 -62.154 515.840 0.033 -42.898 446.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6181.600S 2017-12-18T03:23:41.000+01:00 -88.05896 -76.50799 -18.80064 -14.04354 -14.03940 -9.97762 -9.96412 -9.96405 -9.92314 -9.92184 -9.92182 -9.91906 -9.91874 -9.91490 -9.91417 -9.91278 -9.91245 -9.91185 -9.91076 -9.90940 -9.90810 -9.90706 -9.90431 -7.65981 -6.47696 -5.68652 -5.67265 -5.67168 -4.69363 -4.69295 -4.69256 -0.96289 -0.88178 -0.85335 -0.78702 -0.77611 -0.76821 -0.70812 -0.69178 -0.68328 -0.68186 -0.67725 -0.66858 -0.66052 -0.58742 -0.56788 -0.56571 -0.56322 -0.55587 -0.55103 -0.52485 -0.49930 -0.49156 -0.48575 -0.47129 -0.45501 -0.44247 -0.44039 -0.42478 -0.40949 -0.40376 -0.39779 -0.39461 -0.39223 -0.39115 -0.38080 -0.38060 -0.37882 -0.36100 -0.35383 -0.34689 -0.33425 -0.32697 -0.32470 -0.32316 -0.31381 -0.31037 -0.30822 -0.29196 -0.28649 -0.26944 -0.24209 -0.23349 -0.23160 -0.22893 -0.21682 -0.21121 -0.19859 -0.19354 -0.07375 -0.05575 -0.04978 -0.04457 -0.04256 -0.03887 -0.03276 -0.01325 0.00551 0.05087 0.06387 0.07259 0.08179 0.08883 0.09412 0.09862 0.10006 0.10410 0.11993 0.12833 0.12943 0.13008 0.13310 0.13648 0.13752 0.14149 0.14790 0.15195 0.15933 0.16161 0.16546 0.19164 0.20423 0.20491 0.20772 0.21615 0.21953 0.22502 0.22818 0.25087 0.25414 0.25739 0.26875 0.27096 0.27254 0.27877 0.28286 0.28983 0.30283 0.30553 0.31259 0.31809 0.32689 0.32780 0.33376 0.33526 0.34098 0.34286 0.35091 0.35243 0.35487 0.36027 0.36490 0.37023 0.37391 0.37961 0.38139 0.38346 0.38896 0.38949 0.39017 0.39367 0.39558 0.39941 0.40269 0.40611 0.41729 0.42218 0.42836 0.43134 0.43405 0.44067 0.44768 0.45561 0.46590 0.46952 0.47251 0.47717 0.48425 0.49355 0.49800 0.51213 0.52702 0.54772 0.56190 0.56394 0.57545 0.58689 0.59942 0.60414 0.60818 0.61352 0.61695 0.62174 0.62718 0.63140 0.63811 0.64120 0.65500 0.66756 0.67273 0.68712 0.69612 0.70218 0.70604 0.71492 0.74224 0.76506 0.80711 0.81849 0.85322 0.85909 0.88512 0.89807 0.90037 0.90416 0.90835 0.92097 0.92762 0.94324 0.95808 0.97524 0.97970 0.97987 0.99541 1.01283 1.01589 1.02532 1.05884 1.06701 1.09426 1.11711 1.12298 1.13030 1.15882 1.17506 1.17766 1.19054 1.24901 1.25867 1.26629 1.29789 1.31217 1.35653 1.39861 1.46784 1.47898 1.49431 1.52771 1.71801 4.63228 4.73019 4.77632 5.14099 5.15470 5.23120 6.34641 7.30243 22.26492 22.27048 22.28038 22.51630 22.53331 22.53645 22.54504 22.55258 22.55308 22.61757 22.62754 22.62886 22.65411 22.66854 22.67123 22.75784 22.76508 22.76756 31.50568 31.52373 41.53497 166.72520 191.49290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O N N C C C 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 -0.133911 0.749597 -0.461124 -0.804821 -0.862391 0.547465 0.540353 0.369960 -0.428298 -0.414048 -0.348915 -0.361638 -0.334723 -0.389425 -0.194506 -0.193360 -0.215053 -0.213336 -0.257207 -0.260711 -0.208802 -0.199807 -0.242413 0.367526 0.363339 0.228015 0.220798 0.276984 0.270440 0.266235 0.251935 0.227285 0.226189 0.229764 0.227792 0.230922 0.230120 0.233624 0.232723 0.233422 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 S P O N N C C C C C C C C C C C C C C C C C C -0.133911 0.749597 -0.461124 -0.437296 -0.499052 0.547465 0.540353 0.369960 -0.200283 -0.193250 -0.071930 -0.091198 -0.068488 -0.137490 0.032779 0.032829 0.014711 0.014456 -0.026285 -0.030591 0.024821 0.032916 -0.008991 0.00000 1.96238704e-02 8.38150016e-01 -1.87103972e+00 2.87066836e+02 -2.24740440e+01 2.75064566e+02 -9.18471569e-01 -1.24479008e+01 2.05251475e+02 -7.6907 -6.3151 -5.8233 -0.0014 -0.0014 -0.0013 10.2779 17.5239 31.7417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6631 17.3785 31.6788 34.7701 41.7731 48.2379 85.6200 88.0179 103.0534 150.1937 156.4308 185.9747 187.3963 203.4514 253.5755 270.0359 313.3106 318.4121 379.3790 403.5604 404.8661 411.2364 414.7791 427.5110 461.6352 492.5383 515.1195 523.6994 547.1425 556.3885 573.1181 591.8389 607.7617 612.0306 613.8040 633.5352 694.0014 694.4222 697.0480 758.9277 762.1090 767.6714 775.6036 785.4038 805.5816 826.6690 830.9961 840.2940 880.8196 890.8949 899.8117 902.1787 915.2903 963.0363 965.7206 970.4548 982.4502 984.3877 985.8667 986.6883 988.4897 992.4875 1018.4266 1026.5680 1027.0828 1073.9546 1088.7815 1089.2826 1151.5734 1170.5387 1171.6164 1172.0793 1181.3891 1191.7677 1192.2397 1248.6589 1250.2308 1302.5598 1308.4647 1314.0376 1360.9874 1363.9671 1377.3562 1400.4187 1406.4961 1436.3265 1462.6680 1465.1067 1468.0418 1483.6719 1487.4859 1590.7223 1594.8053 1595.4033 1596.8558 1612.7983 1616.3791 3117.2748 3119.6858 3130.3381 3130.8122 3133.3601 3138.6139 3141.6982 3144.2740 3151.2089 3151.2692 3155.8541 3162.7606 3169.2818 3170.1144 3173.1890 3521.3723 3522.4798 5.0111 5.9619 5.5775 4.0667 3.9339 4.0397 6.9385 7.7052 5.6066 8.0458 6.0411 5.6263 5.7335 5.4083 4.9871 3.6637 5.7758 6.6347 6.2026 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