Gaussian 09 GINC-KIMIK2035 CBGUSER 000271968 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.26159999999976 0 1 AuxInfo=1/0/N:27,15,16,17,18,11,12,13,14,22,23,24,25,20,26,19,21,7,8,9,10,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2,27.1/rA:45O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s4s19;s5;s19;s19;s21s22;s21s23;s1s5;s26;s11;s12;s13;s14;s3;s15;s16;s17;s18;s20;s22;s23;s24;s25;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11199.inp" -scrdir="/scratch/" chk=000271968.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 000271968 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 16 14 14 14 14 12 12 12 12 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 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 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 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 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 R48 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 25 26 27 27 27 26 9 10 4 6 32 20 21 26 42 7 8 9 11 10 12 13 14 15 28 16 29 17 30 18 31 17 33 18 34 35 36 20 22 23 37 24 25 24 38 25 39 40 41 27 43 44 45 1.213 1.3595 1.3621 1.3728 1.4279 1.0352 1.3082 1.4292 1.4168 1.0222 1.4255 1.4185 1.4363 1.4406 1.4419 1.4408 1.4498 1.4472 1.3636 1.0912 1.3649 1.0929 1.3605 1.0919 1.3615 1.0912 1.4374 1.0885 1.4351 1.0881 1.09 1.0899 1.4725 1.4074 1.4066 1.1005 1.407 1.4119 1.3919 1.0907 1.3923 1.0936 1.0964 1.0874 1.5032 1.0981 1.1042 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 3 21 21 26 3 3 7 6 6 9 6 6 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 20 20 22 4 4 19 5 5 24 19 19 24 19 19 25 21 21 22 21 21 23 1 1 5 26 26 26 43 43 44 2 3 3 3 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 10 6 32 32 20 26 42 42 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 28 28 16 29 29 17 30 30 18 31 31 17 33 33 18 34 34 15 35 35 16 36 36 22 23 23 19 37 37 24 25 25 24 38 38 25 39 39 22 40 40 23 41 41 5 27 27 43 44 45 44 45 45 118.7366 117.9702 119.0363 115.3231 119.0363 126.1759 115.4791 118.345 116.9788 123.145 119.7244 118.0228 124.2984 117.6762 117.527 125.0949 117.3646 122.7938 117.6295 119.5737 123.1377 117.1029 119.7583 121.4157 118.6013 119.9829 121.3559 118.8308 119.809 120.2761 117.2027 122.5212 120.2354 117.2891 122.475 120.5712 121.2453 118.1834 120.8083 120.9354 118.2551 120.4803 121.2703 118.2493 120.4084 121.2034 118.3867 118.8288 122.0095 119.1612 119.1036 125.688 115.2077 122.5494 117.3907 120.0599 120.8564 120.1252 119.0181 120.6129 119.6927 119.6943 119.5898 120.3533 120.0569 119.7198 120.8507 119.4294 122.5226 123.9386 113.5389 112.6698 109.6377 112.6728 106.6883 108.1389 106.6913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 6 32 4 4 32 32 3 3 26 26 42 42 21 21 42 42 3 3 8 8 3 3 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 2 2 7 7 2 2 8 8 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 5 5 25 25 5 5 24 24 19 19 38 38 19 19 39 39 1 1 1 5 5 5 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 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 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 9 9 10 10 4 4 6 6 6 6 20 20 21 21 21 21 26 26 26 26 7 7 7 7 8 8 8 8 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 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 27 7 13 8 14 20 20 7 8 7 8 19 37 24 25 24 25 1 27 1 27 9 11 9 11 10 12 10 12 2 13 2 13 15 28 15 28 2 14 2 14 16 29 16 29 17 30 17 30 18 31 18 31 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 4 37 4 37 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 21 40 21 40 21 41 21 41 43 44 45 43 44 45 1.5169 -179.1162 0.1273 179.7546 168.231 20.1591 -144.5488 39.9503 4.6849 -170.816 176.794 -2.9044 -0.3005 179.6734 179.7409 -0.2852 -0.0441 179.9663 179.9134 -0.0762 -176.739 3.8605 -1.0765 179.523 177.9371 -0.6887 2.5543 -176.0714 -1.0448 179.6001 178.3959 -0.9592 -179.8787 0.1571 0.7189 -179.2453 -2.1592 178.2229 176.5747 -3.0432 -178.9922 1.7579 2.3801 -176.8698 -178.8351 1.1536 0.553 -179.4583 -177.9902 1.7814 1.6503 -178.578 -0.0491 -179.9854 179.9146 -0.0217 -0.2631 -179.8534 178.9795 -0.6107 0.134 -179.9714 -179.8541 0.0405 0.5374 -179.931 -179.222 0.3096 -0.3944 179.7079 179.5438 -0.3539 -1.2609 179.1944 178.3401 -1.2046 -169.0051 10.7242 11.271 -168.9997 -179.7901 0.4087 -0.0582 -179.8594 179.7219 -0.2251 -0.0011 -179.9481 179.9333 -0.077 -0.0399 179.9498 -179.9928 -0.0332 -0.0183 179.9414 0.0785 -179.9113 179.8818 -0.108 0.0387 -179.9216 179.9857 0.0255 118.682 0.0312 -118.6252 -61.3285 -179.9794 61.3643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 14874 LenP2D= 45974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00637 0.00732 0.01010 0.01306 0.01385 0.01468 0.01482 0.01576 0.01604 0.01613 0.01654 0.01663 0.01669 0.01713 0.01726 0.01787 0.01873 0.01883 0.01891 0.01924 0.01965 0.01976 0.02030 0.02039 0.02047 0.02069 0.02081 0.02085 0.02093 0.02098 0.02119 0.02124 0.02187 0.02195 0.02315 0.02324 0.02564 0.03720 0.03930 0.07183 0.07509 0.14774 0.15245 0.15808 0.15964 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.16022 0.16090 0.16110 0.16339 0.21659 0.21980 0.22001 0.22010 0.22249 0.22585 0.22613 0.22906 0.23245 0.24070 0.24195 0.24520 0.24848 0.24895 0.24931 0.25002 0.25020 0.25149 0.30588 0.31909 0.33176 0.33401 0.33679 0.33806 0.33908 0.33952 0.34405 0.34585 0.34601 0.34675 0.34701 0.34751 0.34821 0.34869 0.34987 0.35021 0.35124 0.35461 0.36412 0.36723 0.37030 0.37758 0.38250 0.38728 0.38918 0.39689 0.40584 0.40680 0.40906 0.41312 0.41859 0.41959 0.43622 0.43980 0.44143 0.45128 0.45513 0.47830 0.49886 0.50022 0.50511 0.51722 0.51844 0.51939 0.52120 0.57284 0.66954 0.67045 0.92366 RFO step: Lambda=-2.55087201D-08. 1 2 3 0.00156800 0.00000127 0.00000000 0.00000080 0.00000008 0.00000008 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 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.38943 2.58785 2.59077 2.60483 2.64235 1.94520 2.50063 2.68429 2.64863 1.93380 2.73289 2.71925 2.75184 2.72095 2.76699 2.72358 2.72079 2.72058 2.63487 2.07441 2.63354 2.05951 2.62778 2.06781 2.62703 2.06767 2.70967 2.06993 2.70970 2.07081 2.06988 2.07068 2.75930 2.68909 2.69543 2.09758 2.68585 2.69502 2.65839 2.07367 2.64678 2.06771 2.06147 2.07509 2.88914 2.08990 2.07710 2.08993 2.05080 2.20174 2.05373 2.02772 2.03317 2.24958 2.01094 2.02266 2.02554 2.17951 2.07780 2.06109 2.16625 2.05583 2.04501 2.18112 2.05696 2.15881 2.04409 2.08027 2.17174 2.03227 2.07908 2.12120 2.11851 2.04296 2.11505 2.06420 2.10392 2.11653 2.03382 2.13282 2.11601 2.03290 2.13427 2.10138 2.09164 2.09009 2.10881 2.08735 2.08702 2.09053 2.10245 2.09013 2.09042 2.10002 2.09273 2.08598 2.13717 2.06003 2.13116 2.11689 2.03513 2.15193 2.04911 2.08214 2.12928 2.08205 2.07185 2.10407 2.07872 2.10038 2.08209 2.08298 2.11812 2.10875 2.08830 2.08613 2.15565 2.14478 1.98275 1.94393 1.89414 1.94338 1.89727 1.88716 1.89698 -0.00162 3.13411 0.02541 -3.13100 -3.11704 0.02665 -2.99113 0.17855 0.14839 -2.96512 -3.12828 0.01390 -0.00078 3.13942 3.14052 -0.00246 -0.00069 3.14116 3.14119 -0.00014 -3.06472 0.08391 0.05052 -3.08404 3.08345 -0.04269 -0.02928 3.12777 -0.03628 3.11128 3.09873 -0.03689 -3.11722 0.05978 0.03138 -3.07481 -0.00980 -3.13620 3.11747 -0.00893 3.13024 -0.01758 0.00420 3.13957 -3.11928 0.01599 0.01673 -3.13118 -3.12154 0.01711 0.00606 -3.13848 -0.00476 -3.13325 3.10290 -0.02559 0.00366 -3.13919 -3.13157 0.00877 0.01050 3.13907 -3.12441 0.00416 0.00181 3.14064 -3.13667 0.00217 -0.01685 3.13768 3.11166 -0.01701 -0.00680 3.13754 3.13605 -0.00279 -3.11052 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-0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00003 0.00009 0.00009 0.00009 -0.00009 -0.00009 -0.00009 0.00002 -0.00002 -0.00004 -0.00010 0.00009 0.00002 0.00003 0.00009 -0.00007 0.00000 0.00000 -0.00006 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00010 -0.00012 0.00020 -0.00003 -0.00006 0.00009 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00008 0.00009 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00004 0.00006 -0.00003 0.00003 0.00001 0.00000 -0.00007 0.00008 0.00011 -0.00004 0.00008 -0.00004 -0.00008 -0.00004 0.00015 0.00020 -0.00010 -0.00017 -0.00020 -0.00022 -0.00107 -0.00121 -0.00105 -0.00119 -0.00021 -0.00010 -0.00005 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00005 -0.00006 -0.00044 -0.00059 -0.00031 -0.00046 0.00050 0.00042 0.00036 0.00028 0.00005 0.00000 0.00019 0.00015 0.00005 -0.00003 -0.00010 -0.00018 -0.00016 -0.00008 -0.00009 -0.00001 0.00011 0.00006 0.00003 -0.00002 -0.00014 -0.00012 -0.00010 -0.00008 0.00005 0.00008 -0.00002 0.00001 0.00000 -0.00010 0.00008 -0.00003 -0.00002 0.00001 0.00003 0.00006 0.00000 0.00009 -0.00002 0.00006 0.00003 0.00004 0.00000 0.00001 0.00005 -0.00004 0.00015 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 -0.00065 -0.00074 -0.00067 -0.00077 0.00008 0.00002 0.00010 0.00005 -0.00006 -0.00013 -0.00009 -0.00015 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00008 0.00004 0.00010 -0.00004 -0.00006 0.00001 -0.00001 0.00002 -0.00004 0.00008 0.00002 0.00007 0.00008 0.00011 0.00008 0.00008 0.00011 2.38946 2.58784 2.59073 2.60474 2.64243 1.94522 2.50066 2.68438 2.64856 1.93379 2.73289 2.71919 2.75184 2.72101 2.76701 2.72359 2.72080 2.72058 2.63484 2.07441 2.63354 2.05950 2.62778 2.06781 2.62704 2.06767 2.70969 2.06993 2.70972 2.07081 2.06988 2.07069 2.75931 2.68911 2.69543 2.09758 2.68583 2.69502 2.65840 2.07367 2.64679 2.06771 2.06147 2.07508 2.88909 2.08991 2.07712 2.08995 2.05082 2.20176 2.05382 2.02760 2.03337 2.24956 2.01088 2.02275 2.02554 2.17949 2.07782 2.06106 2.16626 2.05585 2.04502 2.18113 2.05694 2.15882 2.04410 2.08025 2.17171 2.03230 2.07908 2.12119 2.11843 2.04306 2.11508 2.06422 2.10387 2.11653 2.03387 2.13277 2.11601 2.03293 2.13424 2.10137 2.09165 2.09009 2.10879 2.08734 2.08706 2.09056 2.10241 2.09014 2.09043 2.09999 2.09276 2.08595 2.13719 2.06005 2.13120 2.11687 2.03512 2.15192 2.04907 2.08219 2.12927 2.08204 2.07187 2.10407 2.07869 2.10041 2.08207 2.08294 2.11818 2.10872 2.08833 2.08614 2.15565 2.14470 1.98283 1.94404 1.89409 1.94346 1.89723 1.88709 1.89694 -0.00147 3.13431 0.02532 -3.13117 -3.11724 0.02643 -2.99220 0.17734 0.14734 -2.96630 -3.12849 0.01379 -0.00084 3.13939 3.14054 -0.00243 -0.00067 3.14117 3.14114 -0.00020 -3.06515 0.08332 0.05021 -3.08451 3.08395 -0.04227 -0.02892 3.12805 -0.03623 3.11128 3.09892 -0.03675 -3.11717 0.05975 0.03128 -3.07499 -0.00996 -3.13629 3.11738 -0.00895 3.13035 -0.01752 0.00423 3.13955 -3.11943 0.01587 0.01663 -3.13126 -3.12149 0.01718 0.00605 -3.13847 -0.00475 -3.13335 3.10298 -0.02562 0.00364 -3.13918 -3.13154 0.00883 0.01051 3.13916 -3.12443 0.00422 0.00183 3.14068 -3.13666 0.00218 -0.01680 3.13764 3.11181 -0.01694 -0.00681 3.13752 3.13601 -0.00285 -3.11116 0.02977 0.03236 -3.10989 3.13972 0.00000 -0.00372 3.13975 -3.14019 0.00852 0.00331 -3.13117 -3.14101 0.00029 0.00198 -3.13990 3.14054 -0.00327 -0.00237 3.13701 0.00109 -3.14021 3.14082 -0.00048 -0.00033 -3.13971 3.13405 -0.00533 2.09460 0.00665 -2.08057 -1.04724 -3.13519 1.06077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000007 0.006610 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.951273e-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 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 25 26 27 27 27 26 9 10 4 6 32 20 21 26 42 7 8 9 11 10 12 13 14 15 28 16 29 17 30 18 31 17 33 18 34 35 36 20 22 23 37 24 25 24 38 25 39 40 41 27 43 44 45 1.2644 1.3694 1.371 1.3784 1.3983 1.0294 1.3233 1.4205 1.4016 1.0233 1.4462 1.439 1.4562 1.4399 1.4642 1.4413 1.4398 1.4397 1.3943 1.0977 1.3936 1.0898 1.3906 1.0942 1.3902 1.0942 1.4339 1.0954 1.4339 1.0958 1.0953 1.0958 1.4602 1.423 1.4264 1.11 1.4213 1.4261 1.4068 1.0973 1.4006 1.0942 1.0909 1.0981 1.5289 1.1059 1.0992 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 6 3 21 21 26 3 3 7 6 6 9 6 6 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 20 20 22 4 4 19 5 5 24 19 19 24 19 19 25 21 21 22 21 21 23 1 1 5 26 26 26 43 43 44 2 3 3 3 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 10 6 32 32 20 26 42 42 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 28 28 16 29 29 17 30 30 18 31 31 17 33 33 18 34 34 15 35 35 16 36 36 22 23 23 19 37 37 24 25 25 24 38 38 25 39 39 22 40 40 23 41 41 5 27 27 43 44 45 44 45 45 117.5021 126.1502 117.6699 116.1799 116.492 128.8915 115.2186 115.8899 116.055 124.8769 119.0491 118.0915 124.1172 117.7902 117.1704 124.9688 117.8552 123.6909 117.1175 119.1908 124.4318 116.4405 119.1224 121.5357 121.3818 117.0532 121.1834 118.2701 120.5456 121.2684 116.529 122.2016 121.2384 116.4768 122.2846 120.4004 119.8423 119.7531 120.8258 119.5965 119.5777 119.7787 120.4614 119.7557 119.7725 120.3225 119.9049 119.5177 122.4511 118.0312 122.1065 121.2891 116.6043 123.2966 117.4054 119.2979 121.9988 119.2926 118.7085 120.5543 119.1016 120.3428 119.2948 119.346 121.3591 120.8225 119.6509 119.5264 123.5098 122.8868 113.6034 111.379 108.526 111.3475 108.7056 108.1264 108.6888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 6 32 4 4 32 32 3 3 26 26 42 42 21 21 42 42 3 3 8 8 3 3 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 2 2 7 7 2 2 8 8 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 5 5 25 25 5 5 24 24 19 19 38 38 19 19 39 39 1 1 1 5 5 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 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 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 9 9 10 10 4 4 6 6 6 6 20 20 21 21 21 21 26 26 26 26 7 7 7 7 8 8 8 8 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 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 7 13 8 14 20 20 7 8 7 8 19 37 24 25 24 25 1 27 1 27 9 11 9 11 10 12 10 12 2 13 2 13 15 28 15 28 2 14 2 14 16 29 16 29 17 30 17 30 18 31 18 31 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 4 37 4 37 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 21 40 21 40 21 41 21 41 43 44 45 43 44 -0.093 179.5715 1.4561 -179.3929 -178.5935 1.527 -171.379 10.2304 8.502 -169.8886 -179.2374 0.7961 -0.0448 179.8753 179.9387 -0.1412 -0.0394 179.9752 179.9772 -0.0082 -175.5953 4.8076 2.8945 -176.7027 176.6687 -2.4459 -1.6774 179.208 -2.0788 178.2632 177.5442 -2.1138 -178.6036 3.4249 1.7981 -176.1734 -0.5614 -179.6912 178.6179 -0.5119 179.3495 -1.0071 0.2404 179.8839 -178.7218 0.9164 0.9585 -179.4033 -178.851 0.9801 0.3474 -179.8215 -0.2725 -179.5218 177.783 -1.4663 0.2097 -179.8623 -179.4257 0.5023 0.6018 179.8557 -179.0156 0.2383 0.1034 179.9454 -179.7178 0.1242 -0.9652 179.7756 178.2847 -0.9745 -0.3895 179.7679 179.6825 -0.1601 -178.2195 1.7485 1.8926 -178.1394 179.8883 -0.0013 -0.2189 179.8916 -179.9161 0.4957 0.1944 -179.3939 -179.9659 0.0162 0.1154 -179.9025 179.9382 -0.1919 -0.1383 179.7316 0.0648 -179.9169 179.955 -0.0268 -0.0197 -179.8897 179.5634 -0.3067 120.0075 0.3767 -119.2142 -60.0071 -179.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.26159999999976 AuxInfo=1/0/N:27,15,16,17,18,11,12,13,14,22,23,24,25,20,26,19,21,7,8,9,10,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2,27.1/rA:45O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s4s19;s5;s19;s19;s21s22;s21s23;s1s5;s26;s11;s12;s13;s14;s3;s15;s16;s17;s18;s20;s22;s23;s24;s25;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.561978 0.000000 8.849038 4.270281 0.000000 7.608951 5.110057 1.372780 0.000000 2.307916 11.047335 7.810066 6.458623 0.000000 10.004542 2.844857 1.427930 2.400470 8.746901 0.000000 11.146736 2.454944 2.432676 3.603237 9.969887 1.425504 0.000000 10.251006 2.466089 2.503239 2.963168 8.757286 1.418531 2.459581 0.000000 12.364387 1.359550 3.741788 4.802944 11.036653 2.453376 1.436337 2.804006 0.000000 11.597132 1.362105 3.785743 4.361894 10.000016 2.445778 2.792585 1.441879 2.341876 0.000000 11.307981 3.731548 2.887435 4.110310 10.371057 2.534102 1.440575 3.809598 2.461799 4.228878 0.000000 9.448539 3.737314 3.027732 2.912745 7.850944 2.537408 3.815587 1.440841 4.238267 2.462704 5.066549 0.000000 13.570272 2.403824 4.926060 6.062698 12.313677 3.782604 2.494069 4.253587 1.449774 3.655512 2.821091 5.686149 0.000000 12.108178 2.397044 4.999460 5.340480 10.344472 3.774748 4.239471 2.498956 3.648054 1.447188 5.674303 2.823364 4.798509 0.000000 12.553249 4.178806 4.250338 5.462856 11.651601 3.769830 2.445914 4.904052 2.820607 5.013237 1.363601 6.252066 2.429236 6.410429 0.000000 10.070921 4.176574 4.390902 4.194354 8.299526 3.769836 4.903155 2.446552 5.014441 2.816636 6.248495 1.364896 6.415234 2.427118 7.343482 0.000000 13.648401 3.648718 5.116801 6.321957 12.579118 4.269750 2.845592 5.086510 2.437572 4.777919 2.432986 6.517586 1.360522 6.034722 1.437426 7.415989 0.000000 11.422995 3.644911 5.229026 5.270040 9.583935 4.266034 5.079169 2.849644 4.775138 2.435626 6.510405 2.434902 6.037575 1.361472 7.414417 1.435069 7.207343 0.000000 5.216945 7.428764 3.663260 2.398672 4.236704 4.794339 5.940329 5.189158 7.160294 6.575209 6.228488 4.694175 8.381275 7.338141 7.535928 5.690231 8.533767 6.965548 0.000000 6.567648 6.368569 2.310707 1.308238 5.709069 3.590536 4.637588 4.265803 5.942051 5.667281 4.831251 4.104686 7.107076 6.636685 6.147131 5.322115 7.185848 6.491558 1.472486 0.000000 2.915433 9.792873 6.406099 5.067033 1.429161 7.392810 8.600977 7.496888 9.712139 8.789496 8.970569 6.677005 10.977006 9.251210 10.258642 7.278233 11.209354 8.587384 2.808554 4.280600 0.000000 4.137645 8.753969 4.780936 3.655643 3.745754 6.036768 7.109922 6.525589 8.400745 7.932585 7.217986 6.017114 9.564663 8.713019 8.484882 6.990639 9.595266 8.308034 1.407416 2.479441 2.418924 0.000000 5.271228 7.370998 4.236261 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12.678319 14.031599 10.570928 14.990369 11.841581 6.605591 8.068331 3.820066 5.886839 6.151488 4.504512 4.845333 1.503153 0.000000 10.512133 4.626089 2.550600 3.682134 9.743106 2.774936 2.184285 4.181587 3.448249 4.897537 1.091228 5.242379 3.912266 6.334596 2.130121 6.530114 3.425548 7.006539 5.566811 4.144111 8.329842 6.420811 6.339309 7.765203 7.696731 10.695428 12.094868 0.000000 8.457465 4.637980 2.724262 2.262478 6.964942 2.791023 4.201276 2.188423 4.916173 3.453270 5.254145 1.092907 6.354307 3.915922 6.542986 2.130839 7.022318 3.426693 3.760104 3.276051 5.756776 5.025842 3.550262 5.894942 4.691289 8.196282 9.335181 5.201874 0.000000 14.479604 2.590051 5.873591 6.959567 13.128567 4.629152 3.463214 4.842913 2.177481 3.949712 3.912482 6.227376 1.091906 4.834267 3.439160 6.764316 2.154202 6.160530 9.291669 8.063914 11.821344 10.518642 9.437110 11.713970 10.746562 14.349325 15.562687 5.003703 7.012730 0.000000 13.157053 2.579720 5.930499 6.355684 11.355793 4.619531 4.824344 3.467956 3.937308 2.175584 6.212808 3.914086 4.830194 1.091215 6.757424 3.436093 6.154802 2.154008 8.386420 7.659437 10.284250 9.769293 7.945313 10.636526 8.978562 12.717697 13.674318 6.991596 5.006695 4.618275 0.000000 9.059487 4.769845 1.035240 2.082259 8.241273 2.091714 2.541123 3.388761 3.968496 4.532749 2.433887 4.048229 4.924313 5.842954 3.747766 5.408230 4.835643 6.188294 4.010411 2.546570 6.815756 4.926245 4.823184 6.273774 6.191795 9.211334 10.611226 1.773221 3.731776 5.956715 6.707030 0.000000 12.827365 5.266046 4.916323 6.088325 12.089546 4.670461 3.441370 5.893230 3.908568 6.086594 2.141009 7.194595 3.394578 7.492438 1.088467 8.339197 2.174592 8.473187 7.980871 6.590546 10.695137 8.798284 8.697663 10.128106 10.039612 13.031187 14.420248 2.473568 7.389496 4.318137 7.844972 4.233199 0.000000 9.678048 5.263051 5.070492 4.648416 7.856954 4.670600 5.893112 3.439781 6.087273 3.904149 7.191197 2.138668 7.496220 3.393109 8.338487 1.088117 8.473793 2.172985 5.736197 5.614855 6.958018 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14.598453 10.880530 15.615851 12.290594 6.941541 8.391343 4.126687 6.355156 6.313208 5.013126 4.957038 2.189344 1.105927 12.548964 9.462596 16.211991 14.292090 10.846056 14.955037 10.200085 16.663881 12.708613 8.936289 7.128229 7.063818 4.861764 4.762667 2.556233 0.000000 2.564753 14.948094 11.117018 9.823294 3.370892 12.289507 13.522488 12.473373 14.776195 13.882818 13.705296 11.512382 16.018933 14.306882 15.013355 12.050926 16.133870 13.478995 7.451178 8.883706 4.669907 6.590328 7.085066 5.183623 5.801322 2.147894 1.099154 12.906620 10.445103 16.932370 15.393972 11.319391 15.251538 11.465393 17.145665 13.984585 9.258548 7.175307 7.970926 4.698831 5.841412 3.575987 1.791899 0.000000 3.179644 14.126917 10.517433 9.178288 2.762592 11.589521 12.874064 11.642972 14.057015 13.006754 13.177920 10.604505 15.345577 13.332646 14.516892 11.037770 15.561202 12.442475 6.946485 8.396703 4.131182 6.357718 6.319082 5.015033 4.963032 2.188963 1.105946 12.451622 9.572554 16.212257 14.403884 10.843508 14.839730 10.397656 16.597737 12.888438 8.934501 7.129715 7.068455 4.861377 4.768692 2.565362 1.790875 1.791726 0.000000 0.4265567 0.0649606 0.0564924 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 14650 LenP2D= 45212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -1141.42014214984 -1141.36441258449 0.055729565353 -1141.67760089102 -0.313188306527 -1141.74350619106 -0.065905300049 -1141.83629184875 -0.092785657689 -1141.85339927703 -0.017107428277 -1141.85645216981 -0.003052892785 -1141.85668757890 -0.000235409083 -1141.85675306661 -0.000065487715 -1141.85677096759 -0.000017900975 -1141.85678403113 -0.000013063545 -1141.85677728502 0.000006746116 -1141.85678538133 -0.000008096313 -1141.85678572445 -0.000000343124 -1141.85678573705 -0.000000012600 -1141.85678573785 -0.000000000792 -1141.85678573792 -0.000000000071 -1141.85678573788 0.000000000034 -1141.85678574 18 1.137164949851e+03 -6.882970311295e+03 2.491090636338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. -1.24282175e+00 -4.16181298e-02 4.23969933e-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 45 8 7 7 7 7 6 6 6 6 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 1 -0.017197457 0.041877550 -0.057464926 0.011956070 -0.003260315 0.005571405 0.017782186 0.004258877 0.014813436 -0.002042979 -0.004512746 -0.003707217 0.000782195 0.003997674 -0.005165513 -0.010892742 0.009059409 -0.016890782 -0.000602973 0.007050058 -0.003658750 -0.008922914 -0.008647775 0.001120637 0.011492517 0.000335277 0.003806798 0.008345933 -0.002378438 0.005989977 -0.018527334 -0.017058745 0.000080748 -0.011216972 0.017567902 -0.013298661 -0.002608986 -0.024488676 0.009217678 0.013857393 0.019314958 -0.002381414 0.017379778 0.013463488 0.000102446 0.006613595 -0.017175239 0.008564049 -0.002057395 0.022381924 -0.010012480 -0.015587290 -0.017151741 0.001751811 0.014598296 0.010531231 -0.009393086 -0.015842198 -0.005071406 0.005831317 -0.016333947 -0.007973316 0.008870884 0.001590866 0.002923611 -0.001187576 0.006984498 -0.007541698 0.009035961 -0.013361940 0.006530506 -0.010601930 0.002109638 -0.000038413 -0.000592154 0.025349310 -0.037822890 0.052924072 -0.018408360 -0.004080727 0.003636165 -0.001446511 0.006261922 -0.001829766 0.000779303 0.001259824 0.001814270 0.000531335 -0.001499989 0.000939072 0.002040293 0.001073139 0.000066323 -0.002243129 -0.005983543 -0.001518465 -0.002139595 0.004038908 -0.002199289 -0.004430288 -0.002755522 -0.001285644 0.003617236 0.001764301 0.000552156 0.002057369 -0.003374686 0.002143732 0.005244350 0.002449812 -0.005027777 0.000752871 0.002530093 -0.003168129 0.001452463 0.001225924 -0.000809331 0.003610250 -0.002435181 0.003568628 -0.001513178 -0.003864058 0.005388850 -0.002261378 -0.000172485 0.000066220 0.003041280 -0.004806292 0.000504028 0.003048583 0.001053489 -0.001118379 0.002619957 0.001144003 0.004950605 0.057464926 0.011872788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.87318451177 -1141.87322924864 -0.000044736862 -1141.87322939465 -0.000000146014 -1141.87322935759 0.000000037056 -1141.87322950110 -0.000000143504 -1141.87322950779 -0.000000006697 -1141.87322950799 -0.000000000192 -1141.87322950809 -0.000000000105 -1141.87322950811 -0.000000000016 -1141.87322951 9 1.136239900800e+03 -6.823299163181e+03 2.461604577330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.751418 -14.078204 -14.057551 -14.052648 -13.980485 -10.021592 -9.973671 -9.969368 -9.951451 -9.939171 -9.936996 -9.929572 -9.927584 -9.924403 -9.923039 -9.920246 -9.919967 -9.919887 -9.916181 -9.914221 -9.911819 -9.911013 -9.905593 -9.904080 -9.903369 -9.898882 -9.897777 -0.964789 -0.957697 -0.877718 -0.859699 -0.815007 -0.786055 -0.776176 -0.755126 -0.723116 -0.702695 -0.691905 -0.687012 -0.678366 -0.673249 -0.651847 -0.617027 -0.596884 -0.585326 -0.573307 -0.557458 -0.549250 -0.535748 -0.532161 -0.505992 -0.503118 -0.489935 -0.477177 -0.468764 -0.448918 -0.438425 -0.425577 -0.419844 -0.418036 -0.411519 -0.404950 -0.403606 -0.400883 -0.396631 -0.386242 -0.384529 -0.374378 -0.373188 -0.370684 -0.369385 -0.361816 -0.357563 -0.344760 -0.338566 -0.332876 -0.325039 -0.318156 -0.316219 -0.307501 -0.303976 -0.302287 -0.282598 -0.275813 -0.246461 -0.241154 -0.235066 -0.230774 -0.224497 -0.216543 -0.201770 -0.196581 -0.170072 -0.103364 -0.077563 -0.051088 -0.047367 -0.041192 -0.031933 0.000199 0.006907 0.019398 0.030094 0.034479 0.072186 0.082606 0.091461 0.094897 0.096873 0.098754 0.105206 0.120187 0.122018 0.123623 0.130507 0.134793 0.138130 0.144858 0.147464 0.148842 0.157477 0.161816 0.164331 0.168123 0.172179 0.179461 0.193454 0.194455 0.202445 0.205697 0.208595 0.217852 0.226942 0.227793 0.234684 0.236485 0.239622 0.243575 0.246522 0.254141 0.256025 0.258277 0.259774 0.263796 0.274973 0.276846 0.284384 0.286411 0.290702 0.296622 0.301259 0.304983 0.309060 0.311707 0.320167 0.326996 0.327148 0.333391 0.338835 0.339619 0.341556 0.347256 0.356301 0.358138 0.359918 0.365004 0.367886 0.370547 0.371399 0.375094 0.375275 0.381325 0.382333 0.386786 0.391737 0.393236 0.400065 0.402716 0.405423 0.412633 0.416920 0.419587 0.425743 0.427618 0.429171 0.430977 0.435891 0.444564 0.455287 0.467677 0.471603 0.486196 0.487858 0.491925 0.500535 0.503715 0.505149 0.516526 0.521727 0.540234 0.557476 0.560758 0.563117 0.569302 0.593039 0.600882 0.606710 0.610096 0.614454 0.621348 0.623549 0.625185 0.638312 0.646705 0.652432 0.660755 0.665557 0.675039 0.686303 0.698218 0.717471 0.727063 0.731685 0.754073 0.767892 0.791555 0.798315 0.802523 0.810372 0.818603 0.847950 0.860429 0.867433 0.887802 0.907902 0.923820 0.934027 0.937529 0.942164 0.947332 0.960947 0.970238 0.977654 0.982415 0.997522 1.000118 1.012492 1.017565 1.034828 1.038285 1.044540 1.066101 1.076352 1.090260 1.111285 1.125723 1.139130 1.154959 1.166471 1.170879 1.195472 1.206341 1.217514 1.224729 1.250424 1.256692 1.267531 1.291739 1.319962 1.362469 1.389933 1.422884 1.449869 1.457174 1.478536 1.504598 1.531079 1.575086 1.661750 22.257340 22.280528 22.397662 22.451195 22.512773 22.515732 22.562536 22.565114 22.577463 22.587097 22.598636 22.609799 22.635570 22.656704 22.679281 22.693672 22.696130 22.723249 22.755979 22.771483 22.777971 22.792077 31.450554 31.477459 31.543193 31.594170 41.529609 29.117430 22.044989 22.044722 22.046225 22.045153 15.958883 15.955031 15.957081 15.953526 15.953442 15.953662 15.954602 15.953051 15.954442 15.953544 15.954465 15.954541 15.954609 15.954917 15.955619 15.954150 15.955659 15.955578 15.954013 15.955256 15.953552 15.953966 2.460845 2.015543 2.108194 1.771080 1.848969 1.601031 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 1.13252 0.85919 0.97406 0.86265 1.31958 1.03594 1.02141 0.44155 0.27719 0.32887 1.15976 0.83023 0.88400 0.78418 1.12017 0.92890 0.87344 0.24962 -0.01227 0.23604 1.15913 0.83110 0.82414 0.75703 0.93152 1.03563 1.13061 0.12203 0.27604 0.37284 1.15983 0.83015 0.89399 0.77665 0.85703 1.06336 0.96116 -0.06167 0.24452 0.26299 1.15916 0.83111 0.82500 0.74600 0.97224 1.04363 1.10205 0.09574 0.28179 0.38067 1.17435 0.81384 0.76059 0.33816 0.83190 0.92198 0.81734 -0.02431 -0.09421 0.14613 1.17427 0.81384 0.74429 0.47859 0.90659 0.89559 0.82573 -0.13834 -0.13169 0.19521 1.17429 0.81384 0.74803 0.45247 0.91476 0.88114 0.82580 -0.13563 -0.07572 0.17320 1.17438 0.81379 0.76619 0.40214 0.91846 0.87055 0.79149 0.04298 0.11771 0.19480 1.17439 0.81378 0.76621 0.41433 0.88270 0.89774 0.79341 0.15810 0.01375 0.18018 1.17435 0.81405 0.74704 0.55139 0.93007 0.89596 0.79601 0.14353 0.03437 0.24905 1.17437 0.81394 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0.81334 0.11149 0.13091 0.18542 1.17434 0.81408 0.74582 0.56000 0.91434 0.87885 0.83538 0.08736 0.20408 0.23038 1.17458 0.81419 0.79419 0.24703 0.86320 0.82720 0.77668 0.09023 0.07783 0.12089 1.17419 0.81430 0.72469 0.72707 0.90357 0.91416 0.92241 0.20312 0.20697 0.20815 0.52062 0.29507 0.51075 0.20094 0.51219 0.22082 0.51265 0.22214 0.49708 0.22216 0.51610 0.25611 0.51647 0.26077 0.51537 0.25211 0.51588 0.25512 0.51400 0.28066 0.51495 0.26031 0.51360 0.23198 0.50491 0.18412 0.51518 0.26483 0.49757 0.19084 0.50485 0.25716 0.50465 0.22437 0.50478 0.25670 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 45 O N N N N C C C C 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 H -0.252969 -0.054063 -0.440076 0.011976 -0.437395 0.314223 0.235924 0.227809 -0.092479 -0.094579 -0.335805 -0.315849 -0.311649 -0.321146 -0.288550 -0.285922 -0.235996 -0.233070 0.491555 -0.415437 0.491393 -0.392744 -0.353654 -0.354465 -0.444642 0.213991 -0.798627 0.184313 0.288313 0.267000 0.265215 0.280762 0.227788 0.222770 0.232525 0.229001 0.205348 0.224745 0.254429 0.310968 0.219994 0.311589 0.237984 0.270981 0.238522 0.00000 -1.53877893e+00 -3.29367358e-01 3.56400574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9112 -0.8372 0.9059 4.1011 -162.1603 -134.9122 -157.6627 30.1761 -19.6309 -15.7513 -10.5819 16.6662 -6.0843 30.1761 -19.6309 -15.7513 -56.2440 -25.7395 -8.5491 19.7447 -167.8282 118.0158 -12.0571 -13.9336 -5.2940 1.5636 -19765.4146 -2740.1786 -792.7458 912.3260 -858.4140 -748.3834 423.0551 297.3734 639.3274 -3412.9239 -3507.0189 -581.4042 -93.3404 41.7860 -279.6676 0 -1141.8732295 5.335E-9 1.406E-5 -7.86739,12.3909435,-4.5235536,22.4351925,-14.5950936,-11.7106947 C01 [X(C22H18N4O1)] -1.5387789 -0.3293674 0.3564006 @ -0.000008757 0.000011958 -0.000006374 -0.000020431 0.000000812 -0.000002989 -0.000067723 -0.000026769 0.000006224 0.000041484 0.000033090 -0.000016297 -0.000050556 -0.000007768 0.000003656 0.000054406 -0.000016674 0.000011242 0.000001002 -0.000013541 0.000007081 -0.000016250 0.000026148 -0.000011719 0.000000980 -0.000010075 0.000002370 0.000025341 0.000005472 0.000006813 0.000005590 0.000038870 -0.000024343 0.000004267 0.000002301 -0.000008835 0.000001433 -0.000006723 -0.000003041 0.000004196 0.000004660 -0.000005736 -0.000011548 -0.000004004 0.000002559 -0.000012100 -0.000003361 0.000003476 -0.000001702 -0.000000815 0.000000585 0.000003711 -0.000000138 -0.000000106 -0.000001067 -0.000007801 0.000005370 -0.000026174 -0.000006882 0.000011844 0.000031956 0.000020602 -0.000012898 0.000001359 0.000004557 -0.000002734 0.000002159 0.000000219 -0.000002449 -0.000007001 -0.000001771 0.000000997 -0.000009818 -0.000009315 0.000009393 0.000019821 -0.000029516 0.000020227 0.000023046 0.000015734 -0.000009334 -0.000007789 -0.000011771 0.000008718 -0.000001833 -0.000002568 0.000003004 0.000001602 0.000007720 -0.000002328 0.000000147 -0.000000950 0.000000310 0.000015181 0.000009940 -0.000001066 0.000000220 0.000000985 -0.000003974 0.000000476 0.000001921 -0.000001839 0.000001918 0.000000800 -0.000004866 0.000004299 0.000000730 0.000001496 -0.000000311 -0.000004672 -0.000003311 0.000000075 -0.000000542 -0.000000526 0.000003741 -0.000000236 -0.000002708 -0.000003166 -0.000004248 0.000004161 0.000002389 -0.000001402 0.000000490 0.000009517 0.000000603 0.000002240 -0.000005421 -0.000007218 0.000007583 -0.000003746 -0.000000595 0.000001527 -0.000004921 -0.000007765 0.000006105 336.26159999999976 AuxInfo=1/0/N:27,15,16,17,18,11,12,13,14,22,23,24,25,20,26,19,21,7,8,9,10,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2,27.1/rA:45O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s4s19;s5;s19;s19;s21s22;s21s23;s1s5;s26;s11;s12;s13;s14;s3;s15;s16;s17;s18;s20;s22;s23;s24;s25;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271968 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.26159999999976 0 1 AuxInfo=1/0/N:27,15,16,17,18,11,12,13,14,22,23,24,25,20,26,19,21,7,8,9,10,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2,27.1/rA:45O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s4s19;s5;s19;s19;s21s22;s21s23;s1s5;s26;s11;s12;s13;s14;s3;s15;s16;s17;s18;s20;s22;s23;s24;s25;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12093.inp" -scrdir="/scratch/" chk=000271968-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 000271968 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 16 14 14 14 14 12 12 12 12 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 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 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 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 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| 0.000146 0.000034 0.083632 0.025743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.809443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.5814536683 306 720 306 93 93 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 45 45 45 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 0 336.26159999999976 AuxInfo=1/0/N:27,15,16,17,18,11,12,13,14,22,23,24,25,20,26,19,21,7,8,9,10,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2,27.1/rA:45O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s4s19;s5;s19;s19;s21s22;s21s23;s1s5;s26;s11;s12;s13;s14;s3;s15;s16;s17;s18;s20;s22;s23;s24;s25;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.059969 0.000000 9.003666 4.294084 0.000000 7.803807 5.281053 1.378418 0.000000 2.349484 11.594472 7.879007 6.544584 0.000000 10.272833 2.900372 1.398269 2.475713 8.986164 0.000000 11.403212 2.491645 2.413087 3.726858 10.266195 1.446182 0.000000 10.664292 2.508710 2.515318 3.041850 9.112614 1.438964 2.486554 0.000000 12.731580 1.369434 3.739933 4.956331 11.472281 2.489036 1.456212 2.831440 0.000000 12.117122 1.370976 3.801022 4.493093 10.516492 2.477665 2.810305 1.464227 2.342835 0.000000 11.440174 3.762542 2.870503 4.226051 10.573198 2.549615 1.439868 3.835977 2.479704 4.244607 0.000000 9.897570 3.777290 3.065134 2.921017 8.150596 2.554425 3.844939 1.441258 4.266624 2.488622 5.097289 0.000000 13.894109 2.397033 4.908913 6.210830 12.752072 3.804672 2.497730 4.271170 1.439780 3.647866 2.830174 5.705177 0.000000 12.735801 2.389543 5.012513 5.454081 10.952891 3.795274 4.249744 2.503683 3.641623 1.439667 5.682434 2.838361 4.785412 0.000000 12.703135 4.217137 4.262994 5.619798 11.923171 3.817415 2.473342 4.957804 2.850085 5.046297 1.394312 6.310543 2.443417 6.434981 0.000000 10.665716 4.216763 4.455554 4.245749 8.736765 3.814313 4.952601 2.469685 5.052642 2.848826 6.299954 1.393609 6.443594 2.443010 7.418410 0.000000 13.889153 3.681799 5.122102 6.489439 12.960238 4.317927 2.873035 5.138593 2.466778 4.808034 2.454304 6.572164 1.390561 6.057730 1.433895 7.483943 0.000000 12.093085 3.676426 5.278354 5.366114 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8.502493 5.347225 9.409160 6.755790 1.426360 2.530150 2.458161 2.442782 0.000000 2.917103 10.182149 6.087039 4.907992 2.500886 7.367438 8.486504 7.833223 9.817904 9.295497 8.558663 7.195897 10.978079 10.019111 9.849544 8.121870 10.999928 9.516323 2.474967 3.795961 1.421290 1.406762 2.839542 0.000000 4.395241 9.204455 5.702981 4.328982 2.432382 6.689210 8.028578 6.712053 9.158918 8.100113 8.498961 5.728537 10.482881 8.530586 9.881394 6.353815 10.806381 7.783027 2.455076 3.805596 1.426143 2.807561 1.400618 2.457183 0.000000 1.264434 12.836433 8.969647 7.681215 1.401593 10.150958 11.375693 10.377017 12.636252 11.801658 11.565765 9.473581 13.872533 12.292649 12.881811 10.105724 13.990125 11.538772 5.303295 6.737561 2.546011 4.484035 4.992202 3.082232 3.781349 0.000000 2.456736 14.036946 10.317453 8.992350 2.453141 11.438665 12.711116 11.547421 13.925155 12.937669 12.975636 10.539014 15.200139 13.311844 14.309400 11.028481 15.381044 12.451596 6.681652 8.135618 3.837357 5.972343 6.175524 4.582843 4.843256 1.528866 0.000000 10.579746 4.691229 2.595030 3.820549 9.865552 2.835310 2.219094 4.256456 3.490772 4.958148 1.097732 5.326867 3.925952 6.388141 2.131054 6.636920 3.429545 7.100374 5.621008 4.183898 8.449517 6.344203 6.577147 7.740189 7.922353 10.782976 12.225899 0.000000 8.807757 4.673607 2.765065 2.161571 7.081539 2.790845 4.221108 2.180110 4.939047 3.472803 5.277890 1.089843 6.367887 3.928191 6.596455 2.161875 7.070193 3.450089 3.816357 3.301570 5.885427 5.228245 3.449754 6.115817 4.663328 8.394150 9.483891 5.281749 0.000000 14.859393 2.564039 5.856157 7.109887 13.633760 4.649934 3.467953 4.854204 2.162798 3.931634 3.923737 6.238936 1.094240 4.810134 3.453155 6.779803 2.180080 6.170210 9.513360 8.149686 12.267857 10.625822 9.935238 11.942707 11.319430 14.790378 16.086437 5.019762 7.020113 0.000000 13.829384 2.550111 5.936467 6.485536 12.042151 4.638298 4.826152 3.474336 3.916653 2.162044 6.210574 3.931884 4.802318 1.094166 6.765551 3.453289 6.161150 2.180512 8.711213 7.802411 10.895552 10.097233 8.457898 11.105223 9.620273 13.384767 14.394388 7.030869 5.021674 4.577077 0.000000 9.070005 4.786181 1.029356 2.068188 8.197032 2.069966 2.521034 3.398662 3.964075 4.539685 2.423546 4.079827 4.905658 5.844912 3.763538 5.465010 4.837534 6.228128 3.921887 2.462010 6.777775 4.794731 4.830703 6.173896 6.189564 9.178097 10.592707 1.835225 3.770155 5.937156 6.699415 0.000000 12.867662 5.311799 4.914679 6.217764 12.274501 4.705797 3.462673 5.940820 3.945252 6.121445 2.159608 7.245208 3.431369 7.520098 1.095360 8.410024 2.194257 8.537246 8.046038 6.613175 10.861159 8.685960 9.014144 10.084711 10.360580 13.146076 14.608333 2.438927 7.432106 4.359344 7.860005 4.236615 0.000000 10.273107 5.312049 5.130350 4.646741 8.222611 4.706484 5.940588 3.459218 6.130164 3.944620 7.239626 2.156727 7.530658 3.430314 8.413646 1.095827 8.545212 2.192751 5.930812 5.715766 7.308428 7.302323 5.112282 7.909856 5.923656 9.608194 10.417000 7.479418 2.488764 7.875326 4.358655 6.150552 9.376586 0.000000 14.866687 4.558843 6.190727 7.561380 14.001486 5.413199 3.968271 6.205157 3.461621 5.774702 3.440436 7.643310 2.162807 6.947732 2.194262 8.511685 1.095332 8.211305 9.740211 8.289932 12.588734 10.603854 10.479301 11.994292 11.874234 15.006110 16.411961 4.317943 8.162080 2.529036 6.931792 5.846268 2.521150 9.583651 0.000000 12.753541 4.550182 6.354927 6.365097 10.732927 5.407263 6.188975 3.970306 5.769748 3.460413 7.624374 3.444898 6.946612 2.161329 8.504547 2.196244 8.208433 1.095758 8.129012 7.611695 9.779415 9.536211 7.490526 10.286132 8.403396 12.118530 12.933558 8.191541 4.347961 6.936299 2.527882 7.314095 9.574181 2.521122 9.108820 0.000000 6.922352 6.811952 2.530793 2.123403 6.302615 3.927380 4.708157 4.924551 6.134763 6.295308 4.547548 5.016543 7.121438 7.413215 5.801265 6.347434 6.992350 7.443672 2.194494 1.109994 4.895987 2.669905 3.497737 4.075514 4.649182 7.142084 8.610187 3.700299 4.245205 8.149341 8.393131 2.216179 6.044522 6.706293 7.956940 8.457933 0.000000 4.703255 9.128332 4.843560 4.018324 4.654865 6.232004 7.105395 7.041004 8.523291 8.476789 6.905901 6.792168 9.523404 9.450760 8.099177 7.970432 9.349090 9.241657 2.181077 2.697599 3.429575 1.097338 3.439328 2.160131 3.904892 5.160103 6.684491 5.982221 5.817781 10.551853 10.488282 4.618318 8.205704 8.049063 10.278983 10.160811 2.402825 0.000000 6.428143 7.077392 3.959238 2.625199 4.601216 4.713743 6.113109 4.580532 7.128087 5.945427 6.793033 3.581201 8.496869 6.384162 8.184112 4.301310 8.957356 5.712866 2.179421 2.755903 3.450934 3.434521 1.094186 3.933697 2.169646 5.932672 7.006183 6.408687 2.524406 9.274285 7.474233 4.679388 8.807775 4.052197 10.044680 6.424483 3.849341 4.344138 0.000000 2.201515 11.141815 6.967971 5.865152 2.745906 8.291579 9.340335 8.838381 10.707660 10.302365 9.295222 8.253010 11.814075 11.066679 10.535960 9.199857 11.746378 10.589927 3.466581 4.673282 2.174811 2.183171 3.930367 1.090883 3.443688 2.790972 4.312118 8.411996 7.178210 12.805833 12.149026 6.943058 10.680426 8.991590 12.707359 11.366988 4.761168 2.501760 5.024527 0.000000 4.900453 9.520012 6.370050 4.997163 2.641078 7.205206 8.596262 7.020740 9.620779 8.328938 9.199935 5.880664 10.991028 8.581177 10.590546 6.274825 11.425777 7.688334 3.446906 4.691289 2.188415 3.905645 2.164130 3.451716 1.098089 4.039433 4.792836 8.709272 4.883863 11.762979 9.652086 6.970652 11.139831 5.679130 12.507870 8.183113 5.618590 5.002976 2.494565 4.350005 0.000000 3.222544 11.697187 8.222072 6.853857 1.023320 9.224414 10.562162 9.194943 11.691185 10.548098 10.990478 8.117392 13.018443 10.854548 12.362780 8.549478 13.325625 9.966540 4.768858 6.209622 2.074508 4.514935 3.933926 3.379393 2.535845 2.064990 2.507029 10.355831 7.086491 13.850406 11.930466 8.649677 12.786070 7.928515 14.386998 10.440562 6.903330 5.486554 4.623382 3.750022 2.293981 0.000000 3.184123 14.081539 10.508311 9.164746 2.757504 11.570903 12.888888 11.577272 14.050800 12.934286 13.243745 10.492764 15.361276 13.219961 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14.839730 10.397656 16.597737 12.888438 8.934501 7.129715 7.068455 4.861377 4.768693 2.565361 1.790875 1.791726 0.000000 C22H18N4O 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 0 336.26159999999976 AuxInfo=1/0/N:27,15,16,17,18,11,12,13,14,22,23,24,25,20,26,19,21,7,8,9,10,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2,27.1/rA:45O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s4s19;s5;s19;s19;s21s22;s21s23;s1s5;s26;s11;s12;s13;s14;s3;s15;s16;s17;s18;s20;s22;s23;s24;s25;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265567 0.0649606 0.0564924 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= 19701 NPrTT= 102096 LenC2= 14650 LenP2D= 45212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1141.43185984249 -1140.74143039631 0.690429446173 -1141.36023983770 -0.618809441388 -1141.78862291202 -0.428383074318 -1141.79857747636 -0.009954564341 -1141.86415528973 -0.065577813368 -1141.87101472036 -0.006859430634 -1141.87297679717 -0.001962076810 -1141.87306095858 -0.000084161413 -1141.87308802830 -0.000027069718 -1141.87319470474 -0.000106676442 -1141.87319713959 -0.000002434843 -1141.87318681967 0.000010319914 -1141.87320821393 -0.000021394261 -1141.87320901846 -0.000000804529 -1141.87320907846 -0.000000059994 -1141.87320908039 -0.000000001937 -1141.87320908059 -0.000000000200 -1141.87320908063 -0.000000000035 -1141.87320908 19 1.136240056095e+03 -6.823299353358e+03 2.461604634514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 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= 610000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 3.35D+03 4.95D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 7.92D+02 5.14D+00. 135 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.69D+00 1.11D-01. 135 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 2.04D-03 4.50D-03. 111 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 3.58D-07 6.02D-05. 17 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 8.31D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.66D-14 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 670 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 674.559 15.502 358.041 -3.483 5.117 109.258 1319.260 -22.114 820.978 -15.839 20.028 171.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6143.400S 2018-03-15T06:59:39.000+01:00 -18.75141 -14.07820 -14.05756 -14.05265 -13.98048 -10.02159 -9.97367 -9.96937 -9.95146 -9.93917 -9.93700 -9.92957 -9.92759 -9.92440 -9.92304 -9.92025 -9.91996 -9.91989 -9.91618 -9.91422 -9.91181 -9.91102 -9.90558 -9.90408 -9.90336 -9.89888 -9.89777 -0.96479 -0.95770 -0.87772 -0.85970 -0.81501 -0.78605 -0.77617 -0.75512 -0.72312 -0.70270 -0.69191 -0.68701 -0.67836 -0.67325 -0.65185 -0.61703 -0.59688 -0.58533 -0.57331 -0.55746 -0.54925 -0.53575 -0.53216 -0.50599 -0.50312 -0.48994 -0.47718 -0.46876 -0.44892 -0.43843 -0.42558 -0.41985 -0.41803 -0.41152 -0.40495 -0.40361 -0.40088 -0.39663 -0.38624 -0.38453 -0.37438 -0.37319 -0.37069 -0.36938 -0.36182 -0.35756 -0.34476 -0.33856 -0.33287 -0.32504 -0.31816 -0.31622 -0.30750 -0.30398 -0.30229 -0.28260 -0.27581 -0.24646 -0.24116 -0.23506 -0.23077 -0.22450 -0.21654 -0.20177 -0.19658 -0.17007 -0.10337 -0.07756 -0.05108 -0.04736 -0.04119 -0.03193 0.00020 0.00691 0.01940 0.03009 0.03447 0.07219 0.08261 0.09146 0.09490 0.09688 0.09876 0.10521 0.12018 0.12201 0.12363 0.13051 0.13479 0.13812 0.14486 0.14746 0.14884 0.15746 0.16181 0.16433 0.16812 0.17218 0.17946 0.19346 0.19446 0.20243 0.20567 0.20858 0.21784 0.22694 0.22779 0.23469 0.23646 0.23961 0.24357 0.24651 0.25413 0.25603 0.25829 0.25978 0.26381 0.27495 0.27683 0.28438 0.28641 0.29070 0.29661 0.30127 0.30497 0.30905 0.31169 0.32015 0.32700 0.32714 0.33338 0.33885 0.33961 0.34153 0.34728 0.35631 0.35814 0.35994 0.36501 0.36787 0.37055 0.37141 0.37511 0.37525 0.38135 0.38233 0.38677 0.39176 0.39323 0.40005 0.40280 0.40543 0.41266 0.41691 0.41957 0.42575 0.42762 0.42919 0.43101 0.43591 0.44456 0.45529 0.46769 0.47160 0.48618 0.48786 0.49193 0.50053 0.50373 0.50515 0.51652 0.52173 0.54026 0.55750 0.56075 0.56313 0.56930 0.59306 0.60093 0.60671 0.61009 0.61450 0.62135 0.62356 0.62519 0.63832 0.64666 0.65230 0.66076 0.66557 0.67504 0.68629 0.69820 0.71747 0.72708 0.73167 0.75408 0.76786 0.79156 0.79832 0.80254 0.81037 0.81861 0.84798 0.86044 0.86742 0.88784 0.90790 0.92384 0.93403 0.93753 0.94217 0.94734 0.96094 0.97023 0.97765 0.98241 0.99753 1.00009 1.01249 1.01755 1.03479 1.03828 1.04455 1.06609 1.07633 1.09029 1.11126 1.12572 1.13912 1.15494 1.16647 1.17087 1.19546 1.20633 1.21750 1.22472 1.25041 1.25667 1.26753 1.29173 1.31995 1.36244 1.38993 1.42288 1.44987 1.45716 1.47852 1.50460 1.53108 1.57509 1.66175 22.25734 22.28053 22.39766 22.45120 22.51277 22.51573 22.56253 22.56511 22.57747 22.58710 22.59864 22.60980 22.63557 22.65670 22.67929 22.69367 22.69613 22.72325 22.75598 22.77148 22.77797 22.79208 31.45055 31.47745 31.54319 31.59417 41.52962 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 45 O N N N N C C C C 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 H -0.253008 -0.054053 -0.440088 0.012057 -0.437363 0.314138 0.235975 0.227820 -0.092288 -0.094581 -0.335758 -0.316000 -0.311650 -0.321171 -0.288583 -0.285938 -0.236013 -0.233094 0.491514 -0.415514 0.491262 -0.392678 -0.353610 -0.354393 -0.444572 0.214100 -0.798672 0.184263 0.288413 0.266996 0.265198 0.280777 0.227793 0.222772 0.232521 0.229012 0.205365 0.224699 0.254370 0.310905 0.219961 0.311602 0.237990 0.270994 0.238530 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 26 27 O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.253008 -0.054053 -0.159311 0.012057 -0.125761 0.314138 0.235975 0.227820 -0.092288 -0.094581 -0.151495 -0.027587 -0.044654 -0.055973 -0.060791 -0.063166 -0.003492 -0.004082 0.491514 -0.210149 0.491262 -0.167979 -0.099240 -0.043488 -0.224611 0.214100 -0.051158 0.00000 1.57682945e+00 2.76779398e-01 2.02779239e-01 6.74559428e+02 1.55017106e+01 3.58041112e+02 -3.48261294e+00 5.11701103e+00 1.09257865e+02 -68.1538 -13.1334 -2.7052 -1.0846 -0.0009 0.0003 0.0006 5.4338 20.5478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.1451 -8.9610 20.5438 28.0770 44.1497 69.1556 72.9841 97.5737 107.5318 114.9628 130.9151 159.2497 198.3645 212.5323 235.3786 247.6632 262.9831 309.7128 314.0658 333.7397 370.3948 388.7529 394.5667 409.1773 417.0480 429.6804 470.7482 474.4339 506.6932 523.2857 530.4513 567.8517 574.3926 581.5482 597.6593 617.3266 627.1672 634.3374 645.9098 646.9575 652.5974 667.0526 698.9704 740.8012 745.2670 752.7286 778.9444 798.6788 809.8345 833.7310 834.2125 853.6987 858.2394 863.5901 884.5008 886.1038 922.2744 924.5159 929.7022 946.2476 966.9205 982.2779 984.3463 991.0521 992.1556 1000.2258 1004.6069 1021.4022 1029.0145 1030.2500 1066.0718 1105.3671 1120.8415 1134.3093 1158.3741 1169.3575 1186.2491 1191.3849 1219.6352 1227.8826 1246.1674 1252.6478 1265.3432 1284.3558 1293.9353 1314.4082 1335.4148 1348.9840 1367.9567 1375.6795 1381.7784 1401.2406 1423.4301 1424.6127 1439.8037 1448.2765 1450.6127 1467.8984 1473.1198 1492.6968 1504.6816 1525.8871 1532.2148 1552.6096 1554.4475 1576.5996 1587.7856 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