Gaussian 09 GINC-KIMIK2022 CBGUSER 000286564 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 371.67329999999976 0 1 AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19544.inp" -scrdir="/scratch/" chk=000286564.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 000286564 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 35 16 16 16 14 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 20 20 20 21 22 22 23 23 24 25 26 26 27 24 11 15 10 10 11 16 17 17 18 16 21 19 20 38 19 21 25 12 28 13 29 30 14 31 32 15 33 34 35 36 18 37 19 22 39 40 41 23 24 25 42 26 27 27 43 44 1.7212 1.4469 1.4468 1.2205 1.2187 1.4789 1.3983 1.4352 1.337 1.4064 1.3751 1.3562 1.3811 1.4784 1.0232 1.3776 1.3756 1.4809 1.536 1.1195 1.5326 1.1084 1.1078 1.5335 1.1072 1.1078 1.5287 1.1061 1.1086 1.1042 1.1061 1.4394 1.0838 1.4286 1.5103 1.1219 1.1163 1.1043 1.4015 1.4027 1.4017 1.1023 1.3997 1.4053 1.3933 1.0922 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 11 11 16 17 16 19 19 20 19 3 3 4 2 2 2 5 5 12 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 2 2 2 14 14 35 5 5 7 5 5 6 6 6 16 8 8 9 8 8 8 22 22 39 7 7 9 20 20 23 22 22 25 1 1 22 10 10 23 24 24 27 25 25 26 2 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 17 17 18 21 20 38 38 21 4 25 25 5 12 28 12 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 7 18 18 6 37 37 16 19 19 9 18 18 22 39 40 39 40 40 9 41 41 23 24 24 25 42 42 22 26 26 23 27 27 27 43 43 26 44 44 113.6311 126.2416 127.3885 106.3194 105.8539 113.3748 121.283 117.8851 117.0138 118.8643 124.9839 117.3149 117.7007 101.8425 111.2114 109.1701 111.4448 109.7111 112.8927 109.6698 110.4207 109.8878 109.9802 110.9051 105.9247 110.3795 109.803 110.2787 110.1456 110.3352 105.8041 110.5068 110.5988 109.7066 110.1505 109.7032 106.0781 111.3946 108.3359 101.2517 112.4035 112.8727 109.9603 129.8352 105.6211 124.5418 112.0762 120.7101 127.2047 110.1198 132.9628 116.9172 120.2829 120.8675 118.7757 111.5096 109.3054 108.2505 110.2569 111.4234 105.9109 127.5028 117.0513 115.4451 119.7236 121.8773 118.3894 119.4997 120.3194 120.1747 119.4719 118.2466 122.2799 119.3613 119.0807 121.5577 119.133 120.4165 120.4499 119.128 119.8637 121.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 15 15 15 11 11 11 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 21 21 16 16 20 20 38 38 19 19 19 38 38 38 21 21 19 19 3 3 4 4 2 2 2 5 5 5 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 5 5 7 7 6 6 16 16 8 8 39 39 40 40 20 20 24 24 20 20 23 23 22 22 42 42 1 1 22 22 10 10 23 23 24 24 43 43 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 21 21 19 19 19 19 20 20 20 20 20 20 19 19 21 21 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 12 28 14 35 36 2 12 28 2 12 28 7 18 7 18 6 37 6 37 5 37 16 19 5 18 9 41 9 18 9 18 22 39 40 22 39 40 8 18 7 41 23 27 23 27 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 2 35 36 2 35 36 2 35 36 6 19 6 19 8 9 8 9 23 24 23 24 23 24 25 42 25 42 1 26 1 26 10 27 10 27 27 43 27 43 26 44 26 44 25 44 25 44 -176.9125 -58.091 67.1277 57.1973 -66.9327 177.4341 -141.7446 99.6001 -26.1804 35.312 -83.3433 150.8761 -1.969 178.5316 -179.5325 0.9681 -178.395 0.5903 -0.8683 178.117 0.3581 -178.5465 0.2796 -179.8845 179.9082 -0.6772 0.3635 -179.2813 10.4506 -172.7138 167.7893 -15.3751 79.658 -42.5081 -157.4297 -77.8688 159.965 45.0435 175.136 -1.7652 0.8746 -179.4756 177.2313 -2.6007 -3.0209 177.1471 55.922 -65.4296 178.0814 168.8115 47.46 -69.029 -67.1872 171.4613 54.9723 -54.4932 -176.1118 67.6795 67.123 -54.4956 -170.7043 -176.0439 62.3375 -53.8712 54.0087 176.2503 -67.077 175.4243 -62.3341 54.3386 -68.1307 54.1109 170.7836 -54.4122 67.3884 -167.5361 -176.9164 -55.1158 69.9597 66.6755 -171.5238 -46.4484 -0.8039 179.3308 179.6628 -0.2025 4.7386 -178.379 -175.4343 1.4481 -96.9944 81.8498 24.6218 -156.534 141.9257 -39.2301 -179.8355 1.0679 1.2802 -177.8165 -0.59 179.8926 178.2691 -1.2484 179.5331 -0.6392 -1.3689 178.4588 -179.0022 0.7124 0.5209 -179.7645 179.7273 -0.0312 -0.1009 -179.8593 0.1655 179.9211 -179.549 0.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102995 LenC2= 15547 LenP2D= 47502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00563 0.00596 0.00612 0.00623 0.00650 0.00852 0.01108 0.01240 0.01459 0.01630 0.01632 0.01671 0.01700 0.01869 0.01936 0.01971 0.02045 0.02053 0.02063 0.02073 0.02080 0.02097 0.02124 0.02140 0.02358 0.02591 0.02903 0.03979 0.04172 0.04563 0.04690 0.04904 0.04982 0.05083 0.05178 0.05415 0.05780 0.06161 0.06478 0.07463 0.07787 0.07901 0.07948 0.08320 0.09216 0.09838 0.09977 0.11378 0.11762 0.12278 0.13260 0.14396 0.15784 0.15896 0.15966 0.15997 0.16001 0.16018 0.16722 0.19446 0.21226 0.21548 0.22037 0.22242 0.23122 0.23303 0.23747 0.24483 0.24910 0.24986 0.24988 0.25000 0.25001 0.25007 0.25023 0.25090 0.25123 0.27117 0.27840 0.28337 0.28754 0.28959 0.29493 0.31424 0.31448 0.31781 0.31963 0.32753 0.32793 0.32838 0.32871 0.32909 0.33020 0.33039 0.33216 0.33238 0.33471 0.34074 0.34194 0.34583 0.34730 0.35129 0.35496 0.35722 0.37240 0.37827 0.39066 0.40187 0.41492 0.41919 0.42377 0.43812 0.45007 0.45293 0.45823 0.46725 0.46937 0.47383 0.48703 0.48874 0.50694 0.52544 0.55324 0.80895 0.95586 RFO step: Lambda=-4.64230173D-07. 1 2 3 0.00191449 0.00000182 0.00000000 0.00000094 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.44973 2.77866 2.79883 2.44151 2.43795 2.76566 2.64377 2.65323 2.54595 2.65987 2.58020 2.57894 2.59463 2.77777 1.93085 2.60032 2.59132 2.80449 2.91644 2.10046 2.92522 2.09202 2.08917 2.92316 2.08787 2.09656 2.90970 2.09178 2.09188 2.10210 2.08210 2.68373 2.05268 2.69458 2.88740 2.08228 2.08488 2.06714 2.67182 2.67702 2.66419 2.06635 2.66496 2.66820 2.65968 2.06579 2.06481 1.93994 2.19103 2.23111 1.86099 1.81547 1.94896 2.13947 2.04759 2.09157 2.06888 2.16616 2.05613 2.06090 1.84468 1.93770 1.92761 1.97154 1.86042 1.91934 1.91485 1.89883 1.90348 1.92226 1.93964 1.88404 1.92597 1.92117 1.90887 1.93274 1.90973 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-0.00067 -0.00010 -0.00128 -0.00071 0.00008 -0.00051 0.00116 0.00057 0.00135 -0.00030 0.00092 -0.00178 0.00162 0.00084 -0.00125 -0.00203 -0.00023 -0.00002 -0.00020 0.00273 0.00294 0.00276 -0.00022 0.00054 -0.00109 0.00161 0.00021 0.00016 0.00035 0.00030 0.00033 0.00044 0.00036 0.00069 0.00081 0.00072 0.00050 0.00062 0.00053 0.00005 0.00011 -0.00004 0.00008 0.00013 -0.00001 0.00020 0.00025 0.00011 -0.00007 -0.00045 -0.00016 -0.00014 -0.00052 -0.00023 -0.00004 -0.00041 -0.00012 -0.00024 -0.00026 -0.00047 -0.00020 -0.00022 -0.00043 -0.00025 -0.00027 -0.00048 -0.00193 -0.00144 -0.00058 -0.00010 0.00137 0.00059 0.00076 -0.00002 0.00021 0.00039 -0.00016 0.00002 0.00018 0.00036 0.00020 0.00015 0.00003 -0.00002 -0.00041 -0.00032 -0.00023 -0.00015 0.00007 0.00012 0.00011 0.00016 0.00020 0.00026 0.00012 0.00017 -0.00010 -0.00008 -0.00015 -0.00013 0.00003 0.00001 -0.00002 -0.00004 3.44982 2.77863 2.79865 2.44176 2.43820 2.76550 2.64391 2.65315 2.54602 2.66001 2.58024 2.57898 2.59467 2.77782 1.93089 2.60037 2.59133 2.80455 2.91663 2.10054 2.92527 2.09199 2.08918 2.92322 2.08783 2.09654 2.90975 2.09179 2.09180 2.10214 2.08213 2.68366 2.05268 2.69460 2.88743 2.08227 2.08486 2.06717 2.67196 2.67693 2.66404 2.06633 2.66484 2.66810 2.65979 2.06579 2.06476 1.93950 2.19096 2.23119 1.86097 1.81538 1.94890 2.13937 2.04736 2.09163 2.06889 2.16608 2.05616 2.06095 1.84488 1.93785 1.92756 1.97155 1.86042 1.91904 1.91477 1.89895 1.90333 1.92215 1.93978 1.88412 1.92579 1.92119 1.90894 1.93277 1.90971 1.86433 1.92025 1.93425 1.91759 1.90758 1.90586 1.87764 1.94579 1.90173 1.82332 1.92573 1.96219 1.90163 2.23949 1.83470 2.20897 1.97265 2.12383 2.18593 1.94106 2.31071 2.03138 2.08843 2.12148 2.07325 1.97154 1.88279 1.88321 1.90120 1.92267 1.90097 2.23493 2.02981 2.01843 2.09435 2.14176 2.04697 2.09180 2.09110 2.09995 2.08122 2.05401 2.14794 2.07635 2.07264 2.13420 2.07855 2.09861 2.10603 2.06689 2.09245 2.12383 3.08823 -1.05104 1.08245 1.03858 -1.09099 -3.12114 -2.32853 1.83235 -0.27710 0.79937 -1.32294 2.85080 -0.01288 3.13614 3.14000 0.00584 -3.13315 -0.03172 -0.00319 3.09824 -0.00099 -3.10073 0.00486 3.13619 -3.14123 -0.00856 0.00063 -3.13580 0.04045 -3.10850 3.07635 -0.07260 1.47137 -0.63097 -2.68218 -1.56194 2.61891 0.56769 3.12861 -0.00582 0.00642 -3.14030 3.13235 -0.01060 -0.01112 3.12912 1.00862 -1.09521 3.13688 3.07760 0.97377 -1.07733 -1.12982 3.04954 0.99844 -0.95420 -3.09256 1.14738 1.13550 -1.00286 -3.04610 -3.06053 1.08429 -0.95894 0.94127 3.05294 -1.15756 3.07282 -1.09869 0.97399 -1.15985 0.95182 3.02450 -0.97927 1.13637 -3.02011 -3.10688 -0.99123 1.13547 1.12663 -3.04091 -0.91421 -0.00680 -3.13993 -3.14114 0.00892 0.01702 -3.13187 -3.13525 -0.00095 -1.73240 1.39336 0.35939 -2.79804 2.44348 -0.71395 3.13208 0.01825 0.00549 -3.10835 0.00209 -3.13290 3.12825 -0.00674 3.13883 -0.00136 -0.03066 3.11233 -3.13148 0.00955 0.00360 -3.13855 3.14108 0.00174 -0.00191 -3.14125 0.00083 3.14012 -3.14021 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000028 0.007288 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.652925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 20 20 20 21 22 22 23 23 24 25 26 26 27 24 11 15 10 10 11 16 17 17 18 16 21 19 20 38 19 21 25 12 28 13 29 30 14 31 32 15 33 34 35 36 18 37 19 22 39 40 41 23 24 25 42 26 27 27 43 44 1.8255 1.4704 1.4811 1.292 1.2901 1.4635 1.399 1.404 1.3473 1.4075 1.3654 1.3647 1.373 1.4699 1.0218 1.376 1.3713 1.4841 1.5433 1.1115 1.548 1.107 1.1055 1.5469 1.1049 1.1095 1.5397 1.1069 1.107 1.1124 1.1018 1.4202 1.0862 1.4259 1.5279 1.1019 1.1033 1.0939 1.4139 1.4166 1.4098 1.0935 1.4102 1.4119 1.4074 1.0932 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 11 11 16 17 16 19 19 20 19 3 3 4 2 2 2 5 5 12 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 2 2 2 14 14 35 5 5 7 5 5 6 6 6 16 8 8 9 8 8 8 22 22 39 7 7 9 20 20 23 22 22 25 1 1 22 10 10 23 24 24 27 25 25 26 2 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 17 17 18 21 20 38 38 21 4 25 25 5 12 28 12 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 7 18 18 6 37 37 16 19 19 9 18 18 22 39 40 39 40 40 9 41 41 23 24 24 25 42 42 22 26 26 23 27 27 27 43 43 26 44 44 111.1501 125.5367 127.833 106.6271 104.0189 111.667 122.5825 117.318 119.838 118.5379 124.1116 117.8073 118.0809 105.6925 111.0218 110.4441 112.9607 106.594 109.9703 109.7128 108.7948 109.0615 110.1376 111.1334 107.9473 110.3499 110.0747 109.3703 110.7376 109.4193 106.8137 110.0211 110.8151 109.8732 109.3186 109.1928 107.5703 111.4743 108.9631 104.462 110.3453 112.4296 108.9572 128.3166 105.1215 126.5609 113.0198 121.6798 125.2548 111.2119 132.3965 116.3896 119.6542 121.5552 118.7895 112.9582 107.8931 107.9005 108.9328 110.1605 108.9007 128.0521 116.2979 115.6486 119.9972 122.7092 117.2876 119.8628 119.8147 120.3032 119.2528 117.6892 123.057 118.9747 118.7655 122.2598 119.0942 120.2439 120.6619 118.4377 119.8802 121.682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 11 11 11 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 21 21 16 16 20 20 38 38 19 19 19 38 38 38 21 21 19 19 3 3 4 4 2 2 2 5 5 5 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 5 5 7 7 6 6 16 16 8 8 39 39 40 40 20 20 24 24 20 20 23 23 22 22 42 42 1 1 22 22 10 10 23 23 24 24 43 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 21 21 19 19 19 19 20 20 20 20 20 20 19 19 21 21 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 12 28 14 35 36 2 12 28 2 12 28 7 18 7 18 6 37 6 37 5 37 16 19 5 18 9 41 9 18 9 18 22 39 40 22 39 40 8 18 7 41 23 27 23 27 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 2 35 36 2 35 36 2 35 36 6 19 6 19 8 9 8 9 23 24 23 24 23 24 25 42 25 42 1 26 1 26 10 27 10 27 27 43 27 43 26 44 26 44 25 44 25 176.9679 -60.208 62.0504 59.4971 -62.5236 -178.8423 -133.4499 104.9694 -15.9139 45.8069 -75.7739 163.3428 -0.7317 179.6149 179.8809 0.2275 -179.478 -1.8117 -0.1092 177.5571 -0.0615 -177.6293 0.212 179.6574 -180.0568 -0.4733 -0.0167 -179.5657 2.2247 -178.1522 176.3335 -4.0433 84.3167 -36.1507 -153.6665 -89.6488 149.8839 32.368 179.2692 -0.3645 0.4303 -180.0182 179.4579 -0.6163 -0.6573 179.2684 57.7708 -62.7763 179.7092 176.2935 55.7464 -61.7681 -64.7623 174.6906 57.1761 -54.6744 -177.197 65.7424 65.0552 -57.4674 -174.528 -175.3666 62.1108 -54.9498 53.9349 174.9466 -66.3143 176.0678 -62.9205 55.8186 -66.4525 54.5591 173.2982 -56.0946 65.1242 -173.0125 -177.9998 -56.781 65.0823 64.5652 -174.216 -52.3527 -0.2791 -179.8219 -179.9405 0.5167 0.8971 -179.4765 -179.68 -0.0537 -99.271 79.8114 20.601 -160.3166 139.9905 -40.9272 179.4439 1.0366 0.3127 -178.0946 0.1429 -179.4835 179.2487 -0.3777 179.838 -0.085 -1.7626 178.3144 -179.4323 0.5327 0.1995 -179.8354 179.9762 0.1042 -0.1007 -179.9726 0.0455 179.9151 -179.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 371.67329999999976 AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.259016 0.000000 6.604108 10.453952 0.000000 6.621722 9.622575 2.163366 0.000000 7.555309 2.271300 9.110934 8.041538 0.000000 5.544091 4.030578 8.588764 7.749411 2.299970 0.000000 7.423498 4.332431 7.614620 6.144367 2.511849 3.650251 0.000000 3.459442 6.792262 6.769204 5.790657 4.702405 3.100920 4.248108 0.000000 5.480864 6.237455 6.191628 4.664953 4.119441 3.782298 2.450137 2.392517 0.000000 5.960605 9.755835 1.220463 1.218655 8.242036 7.702954 6.635061 5.729682 5.057983 0.000000 8.999267 1.446881 10.020501 8.924996 1.478880 3.723927 3.156628 6.144549 5.266875 9.208086 0.000000 9.916743 2.461871 11.292806 10.032337 2.491433 4.489094 3.951399 6.881524 6.038569 10.404309 1.535968 0.000000 11.343649 2.890150 12.387689 11.167903 3.820479 5.883361 5.179993 8.372419 7.427682 11.563300 2.508526 1.532580 0.000000 11.528075 2.458434 12.715065 11.722933 4.190192 6.069552 5.985869 8.856916 8.154133 11.985272 2.901417 2.517389 1.533492 0.000000 10.683274 1.446842 11.552104 10.734636 3.621326 5.464405 5.431430 8.223528 7.528824 10.909158 2.421794 2.910421 2.516136 1.528688 0.000000 6.810564 3.543716 8.016945 6.790171 1.398260 2.332978 1.375101 3.723350 2.744587 7.068668 2.566557 3.474699 4.854006 5.440105 4.845155 0.000000 6.830677 2.771000 9.370136 8.502163 1.435222 1.337010 3.621642 4.353923 4.541916 8.526880 2.612394 3.383131 4.672840 4.748305 4.177801 2.267772 0.000000 5.465100 4.394119 7.660018 6.585670 2.260769 1.406420 2.491495 2.443898 2.415231 6.688758 3.704975 4.537001 5.987521 6.434777 5.809185 1.439444 2.189294 0.000000 4.668536 5.747145 6.731386 5.540347 3.595968 2.599488 2.869318 1.381089 1.377626 5.669666 4.966332 5.757073 7.218526 7.778210 7.140397 2.444291 3.601755 1.428552 0.000000 3.054799 8.152382 6.073573 5.095855 6.051920 4.569246 5.164998 1.478408 2.853182 5.006508 7.451534 8.200818 9.685735 10.234339 9.569151 4.935304 5.809761 3.804950 2.492706 0.000000 6.767290 5.599885 6.693219 5.053214 3.642225 4.111870 1.356224 3.637876 1.375593 5.622729 4.484534 5.235125 6.505068 7.334363 6.752141 2.282555 4.479188 2.730029 2.370598 4.228748 0.000000 2.702926 8.508009 4.731359 4.139050 6.593553 5.194455 5.632421 2.470610 3.397122 3.774016 7.943446 8.908108 10.324309 10.752980 9.899674 5.480818 6.385612 4.442981 3.214126 1.510262 4.669207 0.000000 3.995169 8.642816 3.571800 2.739075 6.797910 5.823985 5.420189 3.365726 3.288922 2.488650 8.009057 9.047740 10.387916 10.873046 9.959845 5.578050 6.861177 4.846255 3.614097 2.518736 4.332685 1.401504 0.000000 1.721164 9.019505 4.919101 4.927547 7.280274 5.635877 6.679159 3.263091 4.625494 4.239760 8.654631 9.694268 11.088291 11.353449 10.415275 6.336815 6.854543 5.185266 4.178356 2.546795 5.861658 1.402745 2.408605 0.000000 4.479747 9.288927 2.311169 2.314346 7.657646 6.754687 6.335692 4.581306 4.474917 1.480940 8.789891 9.959188 11.219507 11.594513 10.548607 6.515804 7.723239 5.866782 4.787927 3.804863 5.336634 2.421463 1.401654 2.758828 0.000000 2.683661 9.647429 4.120157 4.725598 8.097615 6.602997 7.452347 4.522359 5.546783 3.763721 9.389551 10.556624 11.876819 12.051635 10.985826 7.186558 7.725664 6.161400 5.241318 3.843235 6.651031 2.454417 2.817201 1.399736 2.412987 0.000000 3.979624 9.778041 2.728331 3.574243 8.273916 7.115452 7.301707 5.068524 5.486094 2.488223 9.455265 10.682999 11.941491 12.169501 11.052279 7.269302 8.131248 6.464884 5.500328 4.337642 6.426186 2.827390 2.449774 2.408219 1.405332 1.393315 0.000000 9.318100 2.100115 9.569738 8.427773 2.134740 4.391333 2.843540 6.429832 5.172443 8.793057 1.119484 2.224912 2.859882 3.372569 2.742070 2.729161 3.457229 4.065757 5.142701 7.613104 4.180674 7.982973 7.851487 8.769232 8.549749 9.407788 9.307682 0.000000 9.685507 2.777979 11.723971 10.508932 2.666204 4.191167 4.493787 6.752975 6.278862 10.810343 2.185378 1.108432 2.176773 2.822589 3.350218 3.749941 3.091472 4.511994 5.786515 8.135717 5.683860 8.945093 9.252979 9.655874 10.224006 10.596128 10.864459 3.134102 0.000000 9.945043 3.413094 11.152227 9.717800 2.823710 4.742172 3.578046 6.714515 5.648499 10.198479 2.178121 1.107839 2.188097 3.488081 3.911528 3.393168 3.862873 4.516198 5.550822 7.937550 4.766576 8.733544 8.814732 9.648655 9.803575 10.566622 10.640986 2.535774 1.769116 0.000000 12.044460 3.888029 13.325771 12.023148 4.640280 6.559470 5.939202 9.006976 8.114264 12.457709 3.473126 2.173574 1.107191 2.178758 3.478775 5.629675 5.387715 6.698623 7.899934 10.319139 7.213549 11.069742 11.183491 11.865234 12.086464 12.725263 12.832622 3.878503 2.477427 2.541441 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AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.384423 0.000000 6.769908 10.837866 0.000000 6.783038 9.846364 2.281037 0.000000 7.622675 2.338398 9.503566 8.287720 0.000000 5.637375 4.154059 8.995367 8.014290 2.294735 0.000000 7.503636 4.250922 7.914410 6.331714 2.488017 3.650420 0.000000 3.520422 6.824265 6.918245 5.866500 4.680525 3.096284 4.245622 0.000000 5.554003 6.209443 6.383092 4.769386 4.097120 3.777441 2.459633 2.376586 0.000000 6.074828 10.028917 1.291993 1.290105 8.524503 7.999364 6.849205 5.800965 5.174090 0.000000 9.050255 1.470406 10.412310 9.157668 1.463525 3.706850 3.098552 6.102879 5.219655 9.484131 0.000000 10.007186 2.484354 11.713633 10.303633 2.507178 4.470698 4.003500 6.912979 6.083209 10.715463 1.543315 0.000000 11.452321 2.932114 12.739534 11.342662 3.848275 5.922531 5.121345 8.389935 7.395813 11.800854 2.527773 1.547959 0.000000 11.718817 2.496820 13.063113 11.891674 4.267670 6.225024 5.898829 8.942622 8.136361 12.223999 2.927644 2.540545 1.546872 0.000000 10.835809 1.481077 11.857131 10.853218 3.680126 5.623989 5.257656 8.247937 7.433548 11.100864 2.434590 2.924289 2.528739 1.539748 0.000000 6.875550 3.559344 8.354838 6.999514 1.399025 2.333362 1.365386 3.697092 2.720633 7.307786 2.545446 3.526782 4.860723 5.470532 4.820735 0.000000 6.929248 2.908024 9.798379 8.771279 1.404028 1.347258 3.584448 4.347764 4.517729 8.837233 2.575638 3.322706 4.697372 4.898619 4.354950 2.247818 0.000000 5.560942 4.437720 8.010880 6.812301 2.238474 1.407544 2.488231 2.442848 2.411753 6.942111 3.664496 4.544409 5.989698 6.504049 5.842684 1.420171 2.171411 0.000000 4.755811 5.761723 6.990255 5.701597 3.571692 2.592472 2.872981 1.373016 1.376031 5.844672 4.921118 5.781413 7.210376 7.821226 7.126489 2.418730 3.582619 1.425911 0.000000 3.149353 8.180116 6.181233 5.140704 6.030849 4.565407 5.168615 1.469935 2.846120 5.040484 7.409253 8.222085 9.679379 10.295452 9.573553 4.910790 5.803127 3.806793 2.493909 0.000000 6.831430 5.531430 6.907814 5.172886 3.617609 4.103165 1.364719 3.618843 1.371266 5.761459 4.433231 5.292455 6.453688 7.261817 6.589111 2.258913 4.443382 2.718232 2.361510 4.217360 0.000000 2.804772 8.625385 4.822014 4.189641 6.682046 5.321540 5.702078 2.499492 3.431295 3.794374 8.009275 9.027062 10.409467 10.891544 9.986023 5.551361 6.507760 4.553400 3.296254 1.527947 4.699910 0.000000 4.106207 8.823855 3.649310 2.775965 6.974006 6.030852 5.564040 3.428002 3.380895 2.493429 8.163182 9.251975 10.533378 11.048899 10.081453 5.731417 7.065449 5.033020 3.759169 2.548287 4.425205 1.413865 0.000000 1.825518 9.166056 4.986596 4.987003 7.389501 5.797068 6.749989 3.301609 4.658763 4.249627 8.743093 9.828672 11.208954 11.536532 10.552475 6.420411 7.014411 5.313585 4.265415 2.584709 5.889758 1.416616 2.417086 0.000000 4.590783 9.524284 2.379215 2.381035 7.891586 7.020814 6.508381 4.649241 4.573350 1.484073 9.008472 10.216957 11.420768 11.817251 10.723879 6.713149 7.995073 6.093983 4.949405 3.843764 5.443654 2.443697 1.409827 2.765557 0.000000 2.777375 9.853739 4.174597 4.802539 8.274520 6.835749 7.563066 4.578509 5.604624 3.776747 9.549360 10.753016 12.056983 12.284282 11.178514 7.325547 7.963083 6.344343 5.363716 3.893362 6.706361 2.484959 2.835050 1.410237 2.422222 0.000000 4.094122 10.028641 2.767912 3.649976 8.511294 7.400558 7.459208 5.144300 5.573931 2.492555 9.678064 10.939805 12.161741 12.422958 11.264606 7.462377 8.424124 6.696330 5.659704 4.395514 6.516718 2.867647 2.471076 2.428971 1.411950 1.407444 0.000000 9.329512 2.130569 9.944058 8.611379 2.075218 4.339635 2.651312 6.299545 5.015914 9.036866 1.111518 2.188387 2.809821 3.338883 2.714929 2.612989 3.407140 3.953663 5.007710 7.482019 4.006055 7.980033 7.940503 8.805606 8.726107 9.532840 9.499640 0.000000 9.853679 2.749301 12.199396 10.862893 2.725773 4.230424 4.649762 6.911582 6.453860 11.189735 2.169857 1.107047 2.191273 2.828146 3.337332 3.893448 3.053156 4.618524 5.931508 8.286565 5.863193 9.169184 9.555590 9.878985 10.559034 10.863054 11.187928 3.092991 0.000000 9.954427 3.428981 11.559740 9.983392 2.775367 4.607338 3.668630 6.670991 5.674683 10.494587 2.172204 1.105541 2.202818 3.510094 3.918856 3.409942 3.688990 4.445786 5.515628 7.887523 4.848843 8.793177 8.979665 9.716266 10.028613 10.704488 10.854522 2.493266 1.789423 0.000000 12.179554 3.928649 13.692139 12.218004 4.677803 6.602523 5.931021 9.066269 8.130036 12.713566 3.491562 2.188825 1.104852 2.196322 3.495800 5.666987 5.405838 6.725320 7.928758 10.351125 7.215864 11.186210 11.357289 12.014060 12.309704 12.927842 13.072726 3.824098 2.515044 2.558985 0.000000 11.758745 3.361741 12.451120 10.989567 4.180965 6.403954 4.928942 8.608469 7.325228 11.533160 2.809513 2.183181 1.109451 2.182860 2.818864 4.964192 5.259338 6.241234 7.342887 9.811155 6.235444 10.471141 10.446995 11.345959 11.289318 12.136643 12.113817 2.635235 3.101301 2.505232 1.777841 0.000000 12.768222 3.444109 13.820134 12.654925 5.310123 7.314211 6.758119 9.990572 9.074179 13.020148 3.917069 3.508807 2.198866 1.106924 2.173429 6.454930 5.991297 7.548071 8.837229 11.322053 8.121117 11.879621 11.970035 12.534324 12.693150 13.236106 13.316452 4.136748 3.854777 4.366197 2.569131 2.498344 0.000000 11.687157 2.781570 13.580249 12.466214 4.483081 6.149399 6.441199 9.047532 8.517689 12.727462 3.361979 2.834635 2.186870 1.106977 2.171842 5.804772 4.806049 6.654462 8.035593 10.455489 7.780531 11.111320 11.401969 11.677046 12.204978 12.471707 12.729868 4.042206 2.673261 3.856985 2.509816 3.097704 1.786191 0.000000 11.100507 2.121729 11.470481 10.428118 3.993873 6.090359 5.048938 8.434752 7.335757 10.748953 2.699569 3.339987 2.820858 2.190709 1.112381 4.895108 4.918088 6.065642 7.227597 9.672321 6.353439 9.998848 9.937425 10.635080 10.517075 11.189697 11.136214 2.502705 4.025128 4.147014 3.841529 2.656628 2.498336 3.097812 0.000000 11.104610 2.054902 12.208314 11.386598 4.392266 6.079360 6.097290 8.783610 8.143697 11.532900 3.342723 3.904735 3.505247 2.208930 1.101800 5.562988 4.832257 6.446339 7.745484 10.125771 7.385444 10.445654 10.577185 10.884590 11.128712 11.431494 11.553525 3.681373 4.126710 4.946256 4.364844 3.852520 2.577554 2.496146 1.802129 0.000000 7.545790 2.785248 10.707932 9.783474 2.180152 2.164353 4.576303 5.259862 5.599273 9.794237 2.881656 3.409268 4.618160 4.567879 4.128583 3.281347 1.086229 3.229933 4.618067 6.728152 5.509799 7.416216 8.039252 7.798836 8.920911 8.716561 9.251544 3.885344 2.871068 4.003252 5.253943 5.353342 5.652019 4.255262 4.898056 4.442064 0.000000 3.183124 6.765120 7.569643 6.725455 4.730196 2.757028 4.816106 1.021760 3.284049 6.531379 6.191864 6.969789 8.466993 8.908844 8.230932 4.007277 4.097392 2.607368 2.053491 2.167778 4.412708 3.062140 4.181073 3.471015 5.279845 4.757341 5.543777 6.551436 6.816731 6.837477 9.120305 8.807154 9.984316 8.893938 8.541743 8.681893 4.866342 0.000000 4.202168 8.382717 6.215590 4.818836 6.161243 5.014053 4.926217 2.090494 2.509840 4.983561 7.455018 8.180752 9.607383 10.362862 9.713498 4.921128 6.144906 4.037172 2.640174 1.101893 3.814630 2.154374 2.629950 3.445918 4.027473 4.624344 4.862791 7.417273 8.341702 7.715404 10.241425 9.649434 11.359928 10.600969 9.731103 10.361650 7.137666 2.976708 0.000000 2.799064 8.909090 6.907653 6.010172 6.740644 5.038941 6.100787 2.091611 3.847873 5.826626 8.158564 8.871840 10.371947 10.991111 10.335886 5.724456 6.341847 4.509987 3.333514 1.103268 5.209701 2.171129 3.369446 2.788660 4.551553 4.162644 4.894390 8.331543 8.824297 8.528924 10.982243 10.582044 12.045526 11.064315 10.516392 10.867333 7.183520 2.384602 1.794146 0.000000 7.535373 6.281585 6.700578 4.768283 4.546330 5.196301 2.093280 4.466601 2.091773 5.567439 5.157161 5.955612 6.970170 7.847188 7.192382 3.255668 5.484421 3.811666 3.328436 4.796125 1.093886 5.146162 4.596810 6.409581 5.516962 7.115718 6.729270 4.545123 6.641857 5.430290 7.711980 6.593350 8.619191 8.468906 6.811122 8.023069 6.535070 5.343971 4.213346 5.806518 0.000000 4.978837 8.626384 3.985757 2.446208 6.715994 6.049769 4.997831 3.541231 2.825642 2.704005 7.823750 8.837213 10.083335 10.718262 9.825079 5.383234 6.991091 4.878595 3.572357 2.747168 3.739490 2.175321 1.093465 3.415994 2.176920 3.928118 3.455814 7.505637 9.226382 8.465853 10.876512 9.919139 11.611725 11.140113 9.612847 10.414866 8.024234 4.454607 2.396918 3.675671 3.733226 0.000000 2.888422 10.422629 4.845981 5.779344 8.956648 7.402340 8.456202 5.352468 6.581378 4.667271 10.235732 11.456821 12.755484 12.887486 11.750737 8.113735 8.525198 7.079910 6.210088 4.760763 7.679865 3.466481 3.928016 2.176413 3.422881 1.093171 2.178343 10.284108 11.502444 11.477282 13.632754 12.888584 13.841184 13.015900 11.814650 11.918919 9.186364 5.359108 5.580197 4.874539 8.140063 5.021127 0.000000 4.965987 10.714047 2.426314 3.974847 9.342200 8.319273 8.281147 6.205120 6.527251 2.693771 10.445301 11.764685 12.926887 13.119125 11.892814 8.329135 9.284689 7.636264 6.660866 5.487675 7.372305 3.959936 3.451889 3.433338 2.173631 2.188643 1.092653 10.222164 12.044481 11.721379 13.872683 12.842890 13.973588 13.453401 11.717759 12.124702 10.080981 6.578040 5.928298 5.971581 7.516542 4.344076 2.538817 0.000000 0.3153300 0.0726412 0.0652824 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= 286 288 288 288 288 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 20100 NPrTT= 102995 LenC2= 15381 LenP2D= 47001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 286 286 286 286 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1670.05541958608 -1670.22796878752 -0.172549201432 -1670.47705714024 -0.249088352724 -1670.47322717643 0.003829963813 -1670.50037392318 -0.027146746752 -1670.52918002293 -0.028806099750 -1670.53353598947 -0.004355966543 -1670.53444989547 -0.000913906002 -1670.53450014387 -0.000050248394 -1670.53450751275 -0.000007368884 -1670.53463837081 -0.000130858060 -1670.53464291586 -0.000004545045 -1670.53464073052 0.000002185342 -1670.53464343200 -0.000002701481 -1670.53464354307 -0.000000111067 -1670.53464355522 -0.000000012153 -1670.53464355603 -0.000000000811 -1670.53464355599 0.000000000044 -1670.53464355607 -0.000000000082 -1670.53464356 19 1.664553259832e+03 -8.912551475870e+03 3.079639204631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. -1.95173900e+00 4.43933688e-01 -1.33983831e+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 41 42 43 44 17 8 8 8 7 7 7 7 7 7 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 -0.005670472 0.021871269 -0.042504998 0.009087709 0.001380715 -0.010311607 0.055388964 -0.079625742 -0.003551584 -0.044299241 0.037248695 0.078570639 0.009113444 0.001846437 0.000288843 0.007192540 0.003946211 -0.005408589 -0.012308593 -0.004085119 -0.004069518 0.005416966 -0.002724528 0.005938170 0.000567071 0.001834926 -0.000929223 -0.008811670 0.034758989 -0.062089781 0.011602625 0.005841885 -0.006885698 0.001200895 0.007898996 0.006658731 -0.008332634 0.004452977 0.005376186 -0.009865540 -0.002746209 -0.003391011 -0.003690201 -0.008267434 -0.009840299 0.013601922 0.006135636 -0.000334943 -0.005396515 -0.002625822 0.022018529 -0.012736235 -0.007141197 0.006078020 -0.005128532 0.002805781 -0.002211884 -0.002923813 0.018440769 0.006422229 0.006373896 0.001688969 -0.001568835 -0.002290313 0.005894812 0.005853235 -0.001720350 -0.000021785 0.014200092 0.006155939 -0.015358561 0.023582101 -0.001667575 0.003882716 -0.008965148 0.003728100 -0.003787748 -0.004873678 0.007311630 -0.011889980 0.005648322 0.000789070 0.008182367 -0.001883720 0.002295483 -0.003844659 -0.001346010 0.001227624 -0.002252875 0.000186364 0.000750316 -0.000552473 -0.000003205 0.001263229 -0.001529927 0.000304454 0.000306635 -0.001654098 0.000824690 0.002180154 -0.000210257 0.000247389 -0.003958696 -0.003422361 0.004289960 -0.006114209 -0.002860637 0.004892594 0.000505538 -0.000434490 -0.001578385 -0.004485351 0.001538092 0.000496675 -0.002444935 -0.008344303 -0.010103527 -0.003430533 -0.006943568 0.002001547 -0.002120293 -0.000275734 -0.006488063 0.002594700 -0.000981466 -0.005237082 0.000294581 0.000156628 -0.000966920 -0.001553330 0.001774107 0.000664940 0.079625742 0.015402135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1670.55927543715 -1670.55936187326 -0.000086436110 -1670.55936135970 0.000000513563 -1670.55951954315 -0.000158183446 -1670.55952021241 -0.000000669262 -1670.55951665140 0.000003561013 -1670.55952062242 -0.000003971021 -1670.55952370977 -0.000003087354 -1670.55952415150 -0.000000441727 -1670.55952415240 -0.000000000899 -1670.55952415259 -0.000000000195 -1670.55952415250 0.000000000087 -1670.55952415 12 1.663802645924e+03 -8.856385776278e+03 3.052031822263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731337 -18.802723 -18.802399 -18.780446 -14.213714 -14.070563 -14.039258 -14.008581 -14.006885 -14.002157 -10.005550 -9.999002 -9.996681 -9.982940 -9.979177 -9.972906 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0.099305 0.101120 0.106263 0.112544 0.120498 0.123758 0.127202 0.129768 0.132808 0.136719 0.140113 0.147948 0.154959 0.158383 0.166216 0.171632 0.172471 0.176180 0.182719 0.186668 0.191408 0.194443 0.200020 0.202882 0.205692 0.208739 0.215829 0.220913 0.229592 0.235062 0.238573 0.244723 0.248475 0.256750 0.263011 0.269703 0.271523 0.278082 0.282304 0.285679 0.296110 0.297544 0.301099 0.307903 0.310690 0.311164 0.316438 0.319127 0.322847 0.327779 0.333549 0.338041 0.340684 0.344081 0.351032 0.358237 0.359014 0.367211 0.370045 0.372748 0.384995 0.386518 0.390003 0.395189 0.398471 0.403469 0.412256 0.422431 0.424609 0.434088 0.438059 0.452231 0.465295 0.468879 0.475664 0.477098 0.489980 0.496392 0.505927 0.513009 0.521513 0.533766 0.535137 0.543469 0.545317 0.553746 0.563195 0.570760 0.583905 0.587613 0.600600 0.605046 0.618792 0.639768 0.640650 0.646407 0.657771 0.659888 0.671914 0.674117 0.687857 0.689915 0.702145 0.714077 0.719580 0.726692 0.754039 0.757914 0.760426 0.786014 0.801120 0.804651 0.811496 0.828056 0.839675 0.843401 0.863219 0.881367 0.889487 0.898741 0.899878 0.902353 0.921218 0.937575 0.939625 0.958990 0.968831 0.972817 0.976715 0.989764 1.007190 1.027224 1.034161 1.042908 1.055010 1.071249 1.086059 1.095517 1.105320 1.121584 1.131516 1.140545 1.160448 1.171012 1.178450 1.185605 1.216013 1.218879 1.224953 1.262502 1.291497 1.295271 1.344739 1.368050 1.394793 1.410014 1.431412 1.471258 1.478420 1.525392 1.544227 1.587004 1.747631 1.767100 5.857729 5.887095 5.912604 8.828212 22.252978 22.354192 22.431012 22.465608 22.494042 22.503249 22.532300 22.544018 22.563995 22.585743 22.594025 22.635345 22.637245 22.648859 22.664210 22.726682 22.752104 31.341171 31.475444 31.492223 31.519349 31.555658 31.567299 41.446572 41.540578 41.553836 217.735981 137.016837 29.116722 29.116846 29.117240 22.046815 22.043792 22.045331 22.047269 22.046313 22.045934 15.960259 15.955448 15.955552 15.954176 15.952779 15.955305 15.956435 15.957557 15.954428 15.959117 15.954068 15.954605 15.953093 15.950636 15.956819 15.958129 15.957673 21.398241 20.479440 20.497399 20.497550 2.497513 2.010072 2.819140 2.161642 1.865561 1.892247 1.836540 2.047596 2.126403 2.312198 1.931840 1.478215 1.916595 1.755507 1.715964 1.688736 2.221180 1.691842 1.693523 1.608684 1.560276 1.555406 1.609226 1.823807 1.370314 1.449486 2.040366 1.534982 1.575156 1.694837 1.514540 1.664977 2.034594 1.430262 2.016657 1.462861 1.291467 1.340331 1.334803 1.241823 1.530425 1.170122 1.391044 1.401615 1.564718 1.370358 1.421237 1.400622 1.455554 1.430918 1.463196 1.199138 1.784507 1.447170 1.360249 1.264490 2.352670 1.843798 2.050901 1.802559 1.840261 2.324418 1.782137 1.758103 1.608447 2.584730 1.917030 2.167492 1.922230 1.712208 2.464786 1.497271 1.776973 1.913969 2.132165 2.489635 1.976669 1.959934 1.811676 2.799922 1.622682 1.449729 1.229157 1.438700 1.505851 1.898004 1.514059 1.206701 1.716307 1.357734 1.629791 1.702061 1.580687 1.710989 1.694187 1.367410 1.496234 1.808284 1.558961 1.745059 1.541809 1.573457 1.954351 1.617084 1.453293 1.532025 1.695330 1.495431 1.551826 2.162400 1.425904 1.263371 1.610679 1.588114 1.701488 1.577889 1.915538 1.774299 1.528510 1.296175 1.542808 1.833523 1.585409 1.562343 1.570308 1.593834 1.667973 1.961216 1.638291 1.888865 1.753926 1.568912 1.709061 1.947249 1.659384 1.869629 1.675674 1.780751 1.522056 1.796292 1.741154 2.024765 2.047953 1.789691 2.119233 1.747421 2.367432 2.188316 2.081081 2.353422 2.036019 2.204507 1.938298 1.890421 2.188107 1.995668 1.942084 2.512499 2.279253 2.184735 2.484255 2.722358 1.999493 1.794951 2.391286 2.168032 2.327954 2.243023 2.665187 2.654069 2.130528 2.134168 2.959168 2.545633 3.209705 2.843402 2.202907 2.311981 2.438270 2.198659 2.243514 2.488636 2.289174 2.355124 2.282601 2.449659 2.515037 2.568752 2.402792 2.300692 2.432172 2.294844 2.327007 2.515051 2.444945 2.529251 2.592764 2.592639 2.641406 2.675165 2.711168 2.461880 2.707830 2.883507 2.842047 2.769623 2.636599 2.921346 2.736775 2.905849 2.801468 2.744558 2.885683 2.801349 2.866537 2.881050 2.876055 2.836265 2.930630 2.983639 3.002967 2.716295 2.648981 2.856600 2.744639 3.055547 2.775583 2.742114 2.781371 2.774590 2.809393 2.755012 3.187122 2.905453 2.950175 3.031302 2.910532 3.047825 2.982632 3.953229 3.355921 3.264035 3.404344 3.785691 3.776436 3.919219 4.792014 4.156046 5.358458 5.222929 16.516035 16.577321 16.511465 34.886346 57.407578 57.407097 57.411452 57.401759 57.397997 57.410994 57.409920 57.406993 57.398920 57.401783 57.399529 57.394492 57.390997 57.370602 57.395755 57.395829 57.385868 80.066786 80.073122 80.070765 80.069819 80.070128 80.069949 105.851720 105.844875 105.838396 561.980488 1.663802645924D+03 PT7679.100S 2018-04-24T17:56:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O O O N N N N N N 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 0.022329 -0.261568 -0.186059 -0.176585 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5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74384 1.22401 0.97488 1.00974 1.09089 0.92891 1.80220 1.79833 1.78683 0.22748 0.22768 0.22848 0.91467 0.86651 0.72148 0.95539 0.87655 0.65342 1.13241 0.85931 0.94641 0.92520 1.12986 1.11697 1.15745 0.32693 0.29416 0.37525 1.13276 0.85882 0.99137 0.93009 0.98092 0.94465 1.35987 0.29969 0.25861 0.45014 1.13277 0.85881 0.99236 0.92920 1.05785 1.19428 1.03246 0.33824 0.39042 0.27181 1.15920 0.83096 0.83092 0.70940 0.99660 1.10611 0.98922 0.13381 0.36331 0.06836 1.15983 0.83026 0.88739 0.78089 0.94131 0.91067 1.04858 0.03544 0.27980 0.21533 1.15975 0.83033 0.88649 0.73727 1.01767 0.92785 0.98545 0.11896 0.29965 0.07711 1.15908 0.83119 0.81906 0.72022 0.96788 1.16074 0.99668 0.12096 0.40944 0.14800 1.15968 0.83039 0.87762 0.74666 1.09387 0.91685 0.93658 0.25815 0.28751 -0.01275 1.15967 0.83046 0.89473 0.64829 0.95445 0.96369 0.98971 0.20731 0.17680 0.15654 1.17446 0.81408 0.75025 0.56341 0.82325 0.82064 0.88210 0.01239 0.05819 0.10308 1.17428 0.81423 0.72678 0.61342 0.85812 0.88147 0.92995 0.06504 0.14142 0.21035 1.17429 0.81427 0.72234 0.62813 0.88095 0.88385 0.89349 0.14830 0.13020 0.13508 1.17428 0.81429 0.72559 0.60759 0.88322 0.87733 0.90582 0.11334 0.10702 0.16910 1.17443 0.81416 0.74666 0.61736 0.76044 0.87036 0.94727 0.05809 0.11776 0.20153 1.17427 0.81406 0.76770 0.26156 0.84678 0.84900 0.90128 0.03901 0.19199 0.02252 1.17442 0.81417 0.78121 0.43514 0.90001 0.80960 0.85379 0.12780 0.18574 0.12813 1.17419 0.81395 0.75070 0.39609 0.91483 0.87848 0.85231 0.00781 0.21752 0.11496 1.17438 0.81403 0.77566 0.25153 0.88985 0.79561 0.87644 0.08317 0.14643 -0.02054 1.17425 0.81422 0.72634 0.71866 0.78687 0.89875 0.97612 0.05873 0.14522 0.28185 1.17446 0.81422 0.78213 0.47443 0.83308 0.76911 0.95323 0.20510 0.21016 0.15459 1.17440 0.81390 0.75848 0.35169 0.82833 0.86436 0.89096 0.04535 -0.02486 -0.34952 1.17438 0.81392 0.75752 0.58822 0.82191 0.84053 0.95156 0.16182 0.16203 0.22703 1.17453 0.81380 0.74755 0.74083 0.87277 0.85783 0.79197 0.19523 0.15417 -0.00092 1.17439 0.81395 0.76730 0.35926 0.89033 0.87284 0.81359 0.03174 -0.00840 -0.10688 1.17437 0.81407 0.75387 0.52576 0.83280 0.84703 0.94050 0.13512 0.04409 0.10799 1.17438 0.81404 0.75590 0.58052 0.83432 0.88411 0.89469 0.18351 0.17794 0.07336 0.51098 0.23967 0.51160 0.27102 0.51110 0.25628 0.51420 0.25749 0.51222 0.28260 0.51115 0.28235 0.51168 0.27453 0.51324 0.29745 0.51625 0.25480 0.51059 0.20616 0.48753 0.17618 0.50830 0.22972 0.51058 0.23383 0.51544 0.23805 0.50117 0.17778 0.50961 0.22555 0.50535 0.20100 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 Cl O O O N N N N N N 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 -0.031292 -0.263946 -0.206919 -0.198206 -0.187890 -0.089498 -0.040544 -0.333249 -0.094582 0.018354 -0.001841 -0.415058 -0.410886 -0.377574 -0.308066 0.131830 -0.210016 -0.120837 0.213434 -0.581002 -0.370497 0.646928 -0.498921 -0.347762 0.391884 -0.175595 -0.372763 0.249352 0.217377 0.232619 0.228304 0.205179 0.206495 0.213788 0.189304 0.228948 0.283241 0.336285 0.261979 0.255593 0.246511 0.321047 0.264841 0.293647 0.00000 -1.92876399e+00 6.59861376e-01 -1.25151250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9024 1.6772 -3.1810 6.0799 -126.4910 -163.4058 -177.7592 13.8761 -19.3082 7.1161 29.3943 -7.5204 -21.8739 13.8761 -19.3082 7.1161 -293.6319 -43.0602 59.6038 -26.9558 -22.8133 -70.1014 -39.1510 -2.8017 12.2557 47.5015 -15016.9924 -1707.5427 -2605.1628 128.9639 -593.5676 -138.7219 412.1148 -276.8098 455.6424 -3069.1668 -3404.4755 -741.8444 374.1814 -151.2393 -17.4294 0 -1670.5595242 6.292E-9 5.993E-5 21.853951,-5.5912673,-16.2626837,10.3165759,-14.3551814,5.2906486 C01 [X(C17H17Cl1N6O3)] -1.928764 0.6598614 -1.2515125 @ -0.000015474 0.000018701 -0.000033875 -0.000026646 -0.000029941 -0.000005318 0.000108541 -0.000133269 0.000013456 -0.000071691 0.000041301 0.000144886 -0.000160281 0.000100831 -0.000046217 0.000043793 0.000004159 -0.000100692 -0.000044014 0.000009933 0.000022002 -0.000013547 0.000092413 0.000013242 -0.000021427 0.000011652 0.000027901 -0.000044862 0.000110338 -0.000214347 0.000065019 -0.000030398 -0.000052000 -0.000025841 0.000063633 -0.000003492 -0.000021288 0.000007426 0.000034318 -0.000030602 0.000025005 -0.000033813 0.000073725 0.000059851 -0.000000392 0.000154324 -0.000125605 -0.000006641 -0.000022360 -0.000129098 0.000078046 -0.000071322 0.000092324 0.000078670 0.000008588 0.000039978 0.000008235 0.000040821 0.000017953 -0.000004881 0.000080867 -0.000138784 -0.000043877 -0.000004218 0.000050110 -0.000160051 0.000029677 -0.000085563 0.000119423 0.000045651 -0.000108679 0.000169902 -0.000025321 0.000058848 -0.000072375 -0.000044176 0.000076521 -0.000084705 0.000031112 -0.000072575 0.000091085 -0.000023416 -0.000007081 0.000031568 -0.000020563 -0.000008955 0.000012119 0.000017896 -0.000000972 -0.000001462 0.000006895 -0.000005777 -0.000001386 -0.000005230 -0.000000360 -0.000008055 0.000018347 -0.000031347 -0.000001464 0.000015164 0.000005058 0.000028943 0.000000059 0.000007577 0.000015076 -0.000008950 -0.000010071 -0.000002048 0.000018221 0.000018700 -0.000020514 0.000001917 -0.000058783 -0.000020129 -0.000028003 -0.000029745 0.000016139 0.000000986 -0.000001910 -0.000008584 -0.000017398 0.000060255 0.000027294 -0.000004366 0.000011404 -0.000005443 -0.000004477 0.000012101 0.000001703 -0.000006131 0.000012840 -0.000002247 371.67329999999976 AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000286564 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H17ClN6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.67329999999976 0 1 AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20321.inp" -scrdir="/scratch/" chk=000286564-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 000286564 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 35 16 16 16 14 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 2 2 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 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| 0.000257 0.000078 0.082828 0.025799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.344719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2469.9918234789 312 728 312 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.67329999999976 AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.384424 0.000000 6.769908 10.837866 0.000000 6.783038 9.846365 2.281038 0.000000 7.622675 2.338399 9.503567 8.287720 0.000000 5.637376 4.154059 8.995368 8.014290 2.294735 0.000000 7.503636 4.250922 7.914409 6.331714 2.488017 3.650420 0.000000 3.520422 6.824265 6.918245 5.866500 4.680525 3.096285 4.245621 0.000000 5.554003 6.209443 6.383093 4.769387 4.097120 3.777441 2.459632 2.376586 0.000000 6.074828 10.028916 1.291993 1.290105 8.524503 7.999364 6.849205 5.800965 5.174090 0.000000 9.050255 1.470406 10.412310 9.157668 1.463524 3.706849 3.098552 6.102879 5.219654 9.484130 0.000000 10.007186 2.484355 11.713633 10.303633 2.507178 4.470697 4.003500 6.912979 6.083208 10.715463 1.543315 0.000000 11.452322 2.932114 12.739534 11.342662 3.848274 5.922530 5.121345 8.389935 7.395812 11.800854 2.527773 1.547960 0.000000 11.718817 2.496820 13.063112 11.891674 4.267670 6.225023 5.898829 8.942621 8.136360 12.223998 2.927643 2.540545 1.546871 0.000000 10.835809 1.481077 11.857131 10.853218 3.680126 5.623989 5.257657 8.247938 7.433548 11.100864 2.434591 2.924290 2.528739 1.539748 0.000000 6.875550 3.559344 8.354837 6.999514 1.399026 2.333362 1.365385 3.697092 2.720632 7.307785 2.545446 3.526782 4.860723 5.470532 4.820736 0.000000 6.929248 2.908024 9.798379 8.771279 1.404028 1.347257 3.584447 4.347764 4.517728 8.837232 2.575637 3.322706 4.697372 4.898619 4.354951 2.247818 0.000000 5.560942 4.437721 8.010880 6.812301 2.238475 1.407544 2.488231 2.442848 2.411752 6.942111 3.664496 4.544409 5.989698 6.504049 5.842685 1.420171 2.171410 0.000000 4.755811 5.761723 6.990255 5.701597 3.571691 2.592472 2.872980 1.373016 1.376031 5.844672 4.921118 5.781412 7.210376 7.821225 7.126489 2.418729 3.582618 1.425910 0.000000 3.149352 8.180116 6.181234 5.140704 6.030849 4.565407 5.168614 1.469934 2.846120 5.040484 7.409253 8.222084 9.679378 10.295451 9.573553 4.910790 5.803126 3.806792 2.493910 0.000000 6.831431 5.531430 6.907814 5.172886 3.617609 4.103166 1.364718 3.618843 1.371266 5.761459 4.433231 5.292454 6.453687 7.261817 6.589111 2.258912 4.443381 2.718233 2.361510 4.217361 0.000000 2.804771 8.625385 4.822015 4.189641 6.682046 5.321540 5.702077 2.499492 3.431295 3.794374 8.009275 9.027061 10.409466 10.891543 9.986024 5.551360 6.507759 4.553399 3.296254 1.527946 4.699911 0.000000 4.106207 8.823855 3.649311 2.775965 6.974007 6.030852 5.564039 3.428002 3.380895 2.493429 8.163181 9.251974 10.533377 11.048899 10.081453 5.731417 7.065448 5.033020 3.759169 2.548286 4.425205 1.413865 0.000000 1.825517 9.166056 4.986596 4.987004 7.389501 5.797068 6.749989 3.301608 4.658763 4.249628 8.743092 9.828671 11.208953 11.536531 10.552475 6.420410 7.014411 5.313584 4.265414 2.584709 5.889759 1.416616 2.417086 0.000000 4.590782 9.524284 2.379215 2.381036 7.891586 7.020814 6.508381 4.649241 4.573350 1.484074 9.008472 10.216957 11.420767 11.817251 10.723880 6.713148 7.995073 6.093983 4.949405 3.843764 5.443655 2.443697 1.409827 2.765556 0.000000 2.777374 9.853739 4.174597 4.802539 8.274521 6.835749 7.563065 4.578509 5.604625 3.776747 9.549359 10.753016 12.056982 12.284282 11.178515 7.325547 7.963082 6.344343 5.363716 3.893362 6.706362 2.484959 2.835050 1.410236 2.422221 0.000000 4.094121 10.028641 2.767912 3.649977 8.511294 7.400558 7.459208 5.144300 5.573931 2.492556 9.678064 10.939804 12.161740 12.422957 11.264606 7.462376 8.424123 6.696329 5.659704 4.395514 6.516718 2.867647 2.471077 2.428971 1.411950 1.407444 0.000000 9.329512 2.130569 9.944057 8.611379 2.075218 4.339635 2.651312 6.299545 5.015914 9.036865 1.111518 2.188388 2.809821 3.338883 2.714929 2.612988 3.407139 3.953663 5.007710 7.482018 4.006054 7.980033 7.940502 8.805605 8.726107 9.532839 9.499639 0.000000 9.853680 2.749302 12.199396 10.862893 2.725773 4.230425 4.649763 6.911583 6.453860 11.189736 2.169857 1.107047 2.191272 2.828145 3.337332 3.893449 3.053157 4.618524 5.931509 8.286565 5.863193 9.169184 9.555590 9.878985 10.559034 10.863054 11.187928 3.092991 0.000000 9.954427 3.428982 11.559739 9.983392 2.775367 4.607337 3.668630 6.670990 5.674682 10.494587 2.172204 1.105540 2.202818 3.510094 3.918856 3.409942 3.688990 4.445787 5.515627 7.887522 4.848843 8.793176 8.979664 9.716265 10.028613 10.704488 10.854521 2.493266 1.789422 0.000000 12.179554 3.928649 13.692139 12.218003 4.677802 6.602522 5.931021 9.066269 8.130036 12.713565 3.491561 2.188825 1.104851 2.196321 3.495800 5.666987 5.405837 6.725320 7.928758 10.351125 7.215863 11.186209 11.357289 12.014059 12.309703 12.927841 13.072725 3.824098 2.515043 2.558985 0.000000 11.758745 3.361741 12.451119 10.989567 4.180965 6.403954 4.928942 8.608469 7.325227 11.533160 2.809513 2.183181 1.109450 2.182860 2.818864 4.964192 5.259338 6.241235 7.342886 9.811154 6.235443 10.471140 10.446995 11.345958 11.289318 12.136642 12.113816 2.635235 3.101301 2.505232 1.777840 0.000000 12.768223 3.444110 13.820133 12.654925 5.310123 7.314211 6.758119 9.990573 9.074179 13.020148 3.917070 3.508808 2.198866 1.106925 2.173429 6.454931 5.991298 7.548072 8.837229 11.322053 8.121117 11.879621 11.970035 12.534324 12.693150 13.236107 13.316452 4.136749 3.854777 4.366197 2.569131 2.498344 0.000000 11.687157 2.781570 13.580249 12.466214 4.483081 6.149398 6.441199 9.047532 8.517688 12.727461 3.361979 2.834635 2.186870 1.106976 2.171842 5.804773 4.806049 6.654462 8.035592 10.455488 7.780531 11.111320 11.401969 11.677045 12.204977 12.471706 12.729868 4.042206 2.673260 3.856985 2.509815 3.097705 1.786192 0.000000 11.100507 2.121730 11.470481 10.428118 3.993874 6.090359 5.048938 8.434752 7.335757 10.748953 2.699570 3.339988 2.820858 2.190709 1.112381 4.895108 4.918088 6.065642 7.227597 9.672321 6.353439 9.998849 9.937426 10.635080 10.517076 11.189698 11.136214 2.502705 4.025128 4.147014 3.841528 2.656628 2.498336 3.097812 0.000000 11.104610 2.054901 12.208314 11.386598 4.392265 6.079360 6.097290 8.783610 8.143696 11.532900 3.342723 3.904735 3.505246 2.208929 1.101799 5.562988 4.832257 6.446339 7.745484 10.125771 7.385444 10.445654 10.577185 10.884590 11.128712 11.431494 11.553524 3.681373 4.126709 4.946256 4.364842 3.852520 2.577553 2.496145 1.802129 0.000000 7.545791 2.785248 10.707931 9.783474 2.180151 2.164352 4.576302 5.259862 5.599272 9.794237 2.881655 3.409267 4.618160 4.567879 4.128584 3.281347 1.086230 3.229933 4.618067 6.728152 5.509799 7.416216 8.039252 7.798836 8.920911 8.716561 9.251543 3.885344 2.871069 4.003251 5.253942 5.353341 5.652019 4.255262 4.898056 4.442064 0.000000 3.183124 6.765121 7.569643 6.725454 4.730196 2.757029 4.816105 1.021761 3.284049 6.531378 6.191863 6.969789 8.466993 8.908843 8.230932 4.007277 4.097392 2.607367 2.053491 2.167778 4.412709 3.062139 4.181073 3.471014 5.279844 4.757340 5.543776 6.551436 6.816732 6.837477 9.120305 8.807154 9.984316 8.893938 8.541744 8.681893 4.866342 0.000000 4.202168 8.382718 6.215590 4.818836 6.161244 5.014054 4.926217 2.090495 2.509841 4.983561 7.455018 8.180752 9.607383 10.362862 9.713499 4.921128 6.144906 4.037172 2.640175 1.101894 3.814631 2.154374 2.629950 3.445918 4.027473 4.624344 4.862791 7.417273 8.341703 7.715404 10.241426 9.649435 11.359929 10.600969 9.731104 10.361651 7.137666 2.976709 0.000000 2.799064 8.909090 6.907653 6.010172 6.740644 5.038941 6.100787 2.091611 3.847873 5.826626 8.158563 8.871839 10.371947 10.991110 10.335886 5.724456 6.341846 4.509986 3.333514 1.103268 5.209702 2.171129 3.369446 2.788660 4.551553 4.162644 4.894391 8.331543 8.824297 8.528923 10.982243 10.582043 12.045526 11.064314 10.516392 10.867333 7.183520 2.384601 1.794147 0.000000 7.535373 6.281586 6.700577 4.768283 4.546331 5.196302 2.093280 4.466600 2.091772 5.567439 5.157161 5.955612 6.970170 7.847188 7.192383 3.255668 5.484421 3.811667 3.328436 4.796125 1.093886 5.146162 4.596809 6.409581 5.516963 7.115718 6.729270 4.545123 6.641858 5.430290 7.711980 6.593350 8.619191 8.468907 6.811122 8.023069 6.535070 5.343971 4.213346 5.806518 0.000000 4.978837 8.626384 3.985757 2.446208 6.715994 6.049769 4.997830 3.541231 2.825643 2.704005 7.823749 8.837212 10.083334 10.718262 9.825079 5.383233 6.991090 4.878594 3.572357 2.747169 3.739490 2.175321 1.093465 3.415994 2.176920 3.928118 3.455814 7.505636 9.226383 8.465853 10.876512 9.919139 11.611725 11.140113 9.612847 10.414866 8.024234 4.454606 2.396918 3.675671 3.733225 0.000000 2.888421 10.422629 4.845981 5.779344 8.956648 7.402340 8.456201 5.352467 6.581378 4.667271 10.235731 11.456820 12.755484 12.887486 11.750738 8.113735 8.525198 7.079910 6.210088 4.760763 7.679865 3.466481 3.928016 2.176412 3.422880 1.093171 2.178343 10.284107 11.502444 11.477282 13.632753 12.888584 13.841184 13.015899 11.814650 11.918919 9.186363 5.359108 5.580197 4.874539 8.140062 5.021127 0.000000 4.965986 10.714047 2.426314 3.974848 9.342200 8.319273 8.281146 6.205119 6.527252 2.693772 10.445300 11.764684 12.926887 13.119125 11.892814 8.329134 9.284688 7.636264 6.660866 5.487675 7.372306 3.959936 3.451889 3.433338 2.173632 2.188642 1.092653 10.222164 12.044481 11.721378 13.872682 12.842889 13.973588 13.453401 11.717759 12.124702 10.080981 6.578040 5.928298 5.971581 7.516542 4.344076 2.538816 0.000000 C17H17ClN6O3 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 0 371.67329999999976 AuxInfo=1/0/N:13,14,12,27,26,15,23,20,21,17,22,25,24,11,18,19,16,1,8,9,7,6,5,10,3,4,2/E:(25,26)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.2,21.2,22.2,25.1,26.1/rA:44ClOO1O1NN2N2NN2NCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s2s5;s11;s12;s13;s2s14;s5s7;s5s6;s6s16;s8s9s18;s8;s7s9;s20;s22;s1s22;s10s23;s24;s25s26;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s8;s20;s20;s21;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3153300 0.0726412 0.0652824 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= 20100 NPrTT= 102995 LenC2= 15381 LenP2D= 47001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 286 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1670.07469113751 -1670.23698173181 -0.162290594307 -1670.47075745011 -0.233775718301 -1670.47016637457 0.000591075548 -1670.40861545379 0.061550920776 -1670.55385687344 -0.145241419652 -1670.55867196293 -0.004815089493 -1670.55909318199 -0.000421219058 -1670.55928643365 -0.000193251657 -1670.55929439983 -0.000007966177 -1670.55940392957 -0.000109529745 -1670.55940786313 -0.000003933557 -1670.55940307513 0.000004787993 -1670.55940790120 -0.000004826068 -1670.55940875326 -0.000000852059 -1670.55940876594 -0.000000012677 -1670.55940876622 -0.000000000285 -1670.55940876628 -0.000000000055 -1670.55940876633 -0.000000000052 -1670.55940877 19 1.663803119652e+03 -8.856386290569e+03 3.052031938672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 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= 640000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.94D+02 1.30D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 5.00D+02 6.20D+00. 132 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.53D+00 1.29D-01. 132 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.88D-03 5.87D-03. 108 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 5.51D-07 1.08D-04. 24 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.68D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.84D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 663 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.615 5.154 267.973 6.469 -15.605 179.425 503.577 -0.711 593.623 42.075 -61.693 372.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6343S 2018-04-24T18:23:28.000+02:00 -100.73132 -18.80272 -18.80240 -18.78043 -14.21371 -14.07057 -14.03926 -14.00858 -14.00687 -14.00216 -10.00554 -9.99900 -9.99667 -9.98295 -9.97918 -9.97291 -9.96522 -9.95898 -9.95698 -9.95669 -9.95015 -9.94977 -9.94491 -9.94081 -9.91535 -9.91481 -9.91190 -9.21029 -7.03587 -7.02252 -7.02196 -1.11211 -0.97295 -0.95671 -0.94578 -0.91070 -0.87745 -0.84465 -0.83198 -0.80261 -0.80061 -0.74319 -0.74177 -0.73036 -0.71361 -0.70372 -0.65939 -0.63823 -0.62008 -0.60937 -0.59942 -0.59313 -0.58239 -0.55365 -0.53585 -0.53073 -0.50895 -0.50220 -0.48866 -0.47520 -0.47136 -0.46475 -0.46311 -0.45570 -0.44327 -0.43504 -0.43231 -0.43035 -0.42684 -0.41789 -0.41660 -0.40603 -0.40486 -0.39565 -0.38774 -0.37785 -0.37549 -0.37195 -0.36027 -0.35497 -0.34892 -0.34037 -0.33458 -0.31859 -0.31810 -0.31205 -0.30978 -0.29633 -0.28199 -0.27291 -0.26528 -0.26126 -0.25945 -0.25515 -0.25181 -0.24461 -0.24039 -0.23573 -0.22162 -0.20813 -0.19935 -0.14126 -0.07726 -0.06525 -0.05811 -0.04377 -0.03809 -0.01438 0.04249 0.05398 0.05456 0.07169 0.07618 0.08341 0.08822 0.09079 0.09544 0.09931 0.10112 0.10627 0.11256 0.12050 0.12376 0.12720 0.12977 0.13280 0.13673 0.14012 0.14795 0.15496 0.15838 0.16622 0.17163 0.17247 0.17616 0.18274 0.18667 0.19143 0.19443 0.20001 0.20288 0.20571 0.20875 0.21582 0.22094 0.22964 0.23503 0.23858 0.24471 0.24843 0.25674 0.26302 0.26969 0.27150 0.27805 0.28231 0.28566 0.29612 0.29755 0.30113 0.30790 0.31068 0.31115 0.31643 0.31917 0.32283 0.32779 0.33356 0.33805 0.34066 0.34409 0.35104 0.35823 0.35904 0.36718 0.37002 0.37277 0.38498 0.38650 0.39003 0.39520 0.39846 0.40348 0.41232 0.42246 0.42464 0.43413 0.43810 0.45224 0.46529 0.46889 0.47568 0.47709 0.48996 0.49638 0.50593 0.51303 0.52151 0.53377 0.53516 0.54348 0.54531 0.55373 0.56320 0.57076 0.58389 0.58761 0.60059 0.60507 0.61877 0.63976 0.64072 0.64641 0.65777 0.65988 0.67194 0.67414 0.68788 0.68992 0.70212 0.71414 0.71956 0.72671 0.75404 0.75794 0.76043 0.78601 0.80110 0.80463 0.81151 0.82806 0.83967 0.84340 0.86323 0.88138 0.88949 0.89876 0.89986 0.90234 0.92121 0.93757 0.93959 0.95897 0.96883 0.97283 0.97672 0.98975 1.00721 1.02721 1.03416 1.04291 1.05500 1.07126 1.08606 1.09551 1.10531 1.12155 1.13152 1.14053 1.16044 1.17100 1.17844 1.18559 1.21600 1.21888 1.22491 1.26250 1.29151 1.29529 1.34475 1.36803 1.39479 1.41002 1.43140 1.47131 1.47840 1.52539 1.54423 1.58703 1.74763 1.76712 5.85775 5.88710 5.91259 8.82822 22.25297 22.35419 22.43102 22.46561 22.49404 22.50324 22.53231 22.54401 22.56401 22.58574 22.59402 22.63534 22.63725 22.64887 22.66421 22.72667 22.75210 31.34117 31.47544 31.49222 31.51935 31.55566 31.56730 41.44657 41.54059 41.55384 217.73599 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 Cl O O O N N N N N N 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 -0.031350 -0.264059 -0.206922 -0.198222 -0.187908 -0.089458 -0.040575 -0.333468 -0.094840 0.018382 -0.001735 -0.414727 -0.411383 -0.377294 -0.307992 0.131934 -0.209969 -0.120880 0.213928 -0.580649 -0.370698 0.646698 -0.498879 -0.347528 0.391851 -0.175577 -0.372858 0.249352 0.217277 0.232590 0.228352 0.205240 0.206479 0.213716 0.189268 0.228908 0.283226 0.336274 0.261900 0.255510 0.246556 0.321038 0.264823 0.293671 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 Cl O O O N N N N N N C C C C C C C C C C C C C C C C C -0.031350 -0.264059 -0.206922 -0.198222 -0.187908 -0.089458 -0.040575 0.002806 -0.094840 0.018382 0.247617 0.035140 0.022209 0.042900 0.110185 0.131934 0.073257 -0.120880 0.213928 -0.063239 -0.124142 0.646698 -0.177842 -0.347528 0.391851 0.089246 -0.079187 0.00000 -1.92821913e+00 -1.41548823e+00 2.44486776e-03 3.17614507e+02 5.15385195e+00 2.67973374e+02 6.46928625e+00 -1.56046192e+01 1.79424551e+02 -9.4982 -4.0912 -0.1791 -0.0014 -0.0009 -0.0006 13.2988 13.9899 19.2756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6930 13.3284 19.2235 27.7457 43.1957 53.5999 54.9227 87.3870 113.5552 117.6949 163.0279 174.8904 185.2132 202.3974 217.9152 229.1768 256.5172 271.5035 283.7638 298.8561 321.1849 330.5135 360.8153 377.4430 401.3323 442.9525 446.7999 455.9408 493.1125 499.2641 517.3993 523.3983 541.0468 561.2628 571.3488 601.2288 619.9797 642.8530 646.2672 665.9897 674.9904 705.5884 711.6131 731.1544 765.7644 773.1086 792.9662 801.1022 831.0563 832.4234 836.5942 849.3231 862.1559 882.9011 889.5281 926.8789 931.3686 939.5915 958.1926 974.8576 978.5765 995.4535 1014.8356 1021.6602 1043.6945 1078.7269 1089.8021 1090.4058 1113.6704 1120.5120 1133.5376 1148.0081 1164.8947 1190.1458 1195.7963 1206.4511 1214.4785 1245.9796 1249.9376 1252.7374 1276.4885 1283.0332 1304.9044 1308.7634 1315.6573 1332.0896 1338.2364 1344.8334 1349.2607 1361.4220 1366.2265 1366.4533 1373.3594 1388.1239 1395.7096 1414.0101 1429.1358 1433.5233 1444.4040 1447.8310 1455.9616 1462.0242 1462.1414 1475.2073 1491.9797 1540.9727 1578.2735 1603.1306 1610.2019 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