Gaussian 09 GINC-KIMIK2022 CBGUSER 000257136 EM64L-G09RevD.01 23-Feb-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 266.19009999999986 0 1 AuxInfo=1/0/N:15,13,12,8,9,21,19,20,17,18,7,16,10,11,14,6,5,3,4,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1/rA:42O1O1NN2NCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s9;s8;s3s4s5;s12;s5;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7986.inp" -scrdir="/scratch/" chk=000257136.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 000257136 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 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 10 11 10 14 33 11 14 14 16 37 7 8 10 11 9 22 23 13 24 25 12 26 27 15 28 29 30 31 32 34 35 36 17 18 19 38 20 39 21 40 21 41 42 1.2096 1.2063 1.438 1.4323 1.0255 1.4152 1.3218 1.3958 1.4407 1.024 1.5486 1.5467 1.5229 1.5587 1.5318 1.1089 1.1139 1.5239 1.1102 1.1118 1.5353 1.111 1.1073 1.5268 1.1078 1.1079 1.0957 1.0982 1.0981 1.096 1.0965 1.0958 1.4128 1.401 1.3943 1.0867 1.3979 1.0979 1.3995 1.0899 1.3971 1.0911 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 14 14 16 7 7 7 8 8 10 6 6 6 9 9 22 6 6 6 13 13 24 7 7 7 12 12 26 1 1 3 2 2 4 9 9 9 15 15 28 8 8 8 30 30 31 3 3 4 12 12 12 34 34 35 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 33 14 16 37 37 8 10 11 10 11 11 9 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 3 6 6 4 6 6 15 28 29 28 29 29 30 31 32 31 32 32 4 5 5 34 35 36 35 36 36 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42 122.1704 116.3094 121.5039 123.3629 127.3382 117.5732 115.0883 112.2676 108.7164 105.7426 107.7443 107.2651 115.202 114.7165 109.038 107.9979 109.8284 109.321 105.5246 113.0021 109.2577 108.3136 109.9386 109.8812 106.2089 111.0256 110.5163 110.2559 109.8432 109.7184 105.3292 115.4958 126.6694 117.8348 119.8486 120.8881 119.26 111.4596 109.9929 110.0185 109.6327 109.6977 105.8868 112.4177 112.1904 110.6151 107.8674 106.8606 106.5694 122.1281 114.29 123.5819 111.6845 111.6134 111.1811 107.3053 107.4032 107.4192 115.2484 124.1293 120.6224 119.2461 121.207 119.5469 119.0503 121.5392 119.4104 120.5184 119.5675 119.9141 120.8787 119.1142 120.0071 119.6841 120.1078 120.2081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 33 33 10 10 33 33 14 14 11 11 16 16 37 37 14 14 37 37 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 5 5 18 18 5 5 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 14 14 14 14 11 11 14 14 14 14 14 14 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 17 18 17 18 9 22 23 9 22 23 9 22 23 13 24 25 13 24 25 13 24 25 1 3 1 3 1 3 2 4 2 4 2 4 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 15 28 29 15 28 29 15 28 29 34 35 36 34 35 36 34 35 36 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 42 -177.6893 2.2856 0.858 -179.1671 -0.9979 179.0058 -179.4706 0.5332 -179.3013 0.0492 -0.239 179.7568 179.9342 -0.0619 0.1477 -179.8485 179.7567 -0.2498 -0.4522 179.5412 -55.8937 -179.5255 66.2814 63.2136 -60.4182 -174.6113 -172.5498 63.8184 -50.3747 -176.795 60.471 -54.8123 63.5292 -59.2048 -174.488 -61.0557 176.2103 60.927 -63.8988 116.1295 58.0046 -121.9671 177.6739 -2.2979 60.4931 -118.8503 -59.4994 121.1571 -179.4326 1.224 -175.4744 -53.3252 62.7131 -52.2652 69.884 -174.0776 63.0707 -174.7801 -58.7418 -61.7958 59.9881 178.837 60.5583 -177.6578 -58.8089 177.1058 -61.1103 57.7386 -179.3959 58.7885 -57.4801 58.0643 -63.7514 179.9801 -57.2702 -179.0858 64.6456 60.6565 -59.4673 -179.3916 -177.3195 62.5567 -57.3676 -61.4446 178.4316 58.5073 179.9984 -0.006 0.0047 -179.9997 -179.9995 -0.006 -0.0064 179.9871 -0.0006 179.9992 -179.9963 0.0035 0.004 179.9985 -179.9896 0.0049 -0.0017 -179.9951 179.9985 0.0051 0.0 179.9934 -179.9945 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12028 LenP2D= 37837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00299 0.00309 0.00365 0.00411 0.00423 0.00526 0.00589 0.01004 0.01210 0.01456 0.01522 0.01752 0.01802 0.01955 0.01994 0.02048 0.02094 0.02108 0.02112 0.02121 0.02122 0.02135 0.03114 0.03410 0.03524 0.03603 0.03969 0.04398 0.04634 0.04701 0.04720 0.04827 0.04840 0.05488 0.05497 0.05562 0.05698 0.06161 0.08161 0.08337 0.08407 0.08675 0.09080 0.11923 0.12211 0.12344 0.12510 0.14365 0.15438 0.15659 0.15770 0.15971 0.15990 0.15999 0.16000 0.16000 0.16001 0.16001 0.16007 0.16010 0.16088 0.16903 0.20681 0.21875 0.21953 0.22001 0.22083 0.22509 0.22893 0.23350 0.23994 0.24194 0.24768 0.24891 0.25295 0.25704 0.27770 0.28767 0.28888 0.29534 0.29832 0.30023 0.31590 0.32195 0.32419 0.32674 0.32724 0.32821 0.32836 0.32853 0.33776 0.33799 0.33975 0.34049 0.34100 0.34145 0.34307 0.34314 0.34686 0.34842 0.35039 0.35094 0.35953 0.36867 0.38677 0.40889 0.41329 0.41536 0.43480 0.43710 0.44478 0.44735 0.45729 0.45906 0.48234 0.54705 0.61595 0.82776 1.00592 RFO step: Lambda=-4.08925509D-08. 1 2 0.00118477 0.00000071 0.00000070 0.00000047 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 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 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 2.38022 2.37969 2.67051 2.67513 1.93817 2.66759 2.49978 2.61153 2.70166 1.93290 3.00392 2.93315 2.89409 2.95094 2.91775 2.09636 2.09372 2.91624 2.08600 2.08823 2.92444 2.09242 2.09148 2.91721 2.09671 2.09610 2.08903 2.08578 2.08807 2.09048 2.09052 2.08898 2.68656 2.68171 2.66209 2.07620 2.66777 2.06224 2.67324 2.06984 2.67098 2.07022 2.06920 2.14421 2.00944 2.12336 2.09061 2.26369 2.02985 1.98959 1.93741 1.87353 1.81910 1.92613 1.94025 1.96391 2.02386 1.90339 1.85195 1.90458 1.91100 1.86211 1.99256 1.88869 1.87289 1.90567 1.91232 1.88897 1.94336 1.93026 1.92131 1.91017 1.89860 1.85794 2.08169 2.18402 2.01671 2.10531 2.10107 2.07300 1.96482 1.90790 1.90924 1.91207 1.91168 1.85490 1.94292 1.94117 1.92162 1.90409 1.87334 1.87831 2.15677 1.98472 2.14162 1.93698 1.93778 1.94475 1.87766 1.88135 1.88259 2.02908 2.15983 2.09428 2.09818 2.09643 2.08857 2.07662 2.07908 2.12749 2.09734 2.08625 2.09959 2.11816 2.07235 2.09267 2.08178 2.09888 2.10253 -3.02991 0.15161 -0.00596 -3.10763 0.11480 -3.03980 -2.90162 0.22697 2.92836 -0.30652 -0.03125 3.12449 -3.07632 0.05239 0.07815 -3.07632 3.12057 -0.02178 -0.03366 3.10717 -0.98665 3.13897 1.13909 1.11973 -1.03784 -3.03772 -3.07689 1.04872 -0.95116 -3.07819 1.07931 -0.95546 1.13000 -0.99569 -3.03046 -1.06179 3.09570 1.06093 -1.54809 1.55091 0.56541 -2.61877 2.74376 -0.44042 1.55814 -1.49040 -0.53019 2.70446 -2.70077 0.53388 -3.03567 -0.90782 1.14045 -0.87872 1.24913 -2.98579 1.15349 -3.00185 -0.95358 -1.06675 1.06063 3.14107 1.04957 -3.10623 -1.02579 3.11559 -1.04021 1.04023 -3.10494 1.04910 -0.97533 1.03880 -1.09035 -3.11478 -0.98458 -3.11373 1.14502 1.05034 -1.03716 -3.13606 -3.10605 1.08963 -1.00926 -1.07788 3.11781 1.01891 3.14070 -0.00296 -0.00016 3.13936 3.13962 -0.00212 -0.00276 3.13868 0.00208 -3.14105 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-0.00064 -0.00075 -0.00060 -0.00071 0.00114 0.00093 0.00098 0.00118 0.00097 0.00101 0.00102 0.00080 0.00085 0.00059 0.00051 0.00049 0.00062 0.00053 0.00052 0.00050 0.00041 0.00040 -0.00085 -0.00102 -0.00089 -0.00107 -0.00062 -0.00079 0.00075 0.00115 0.00080 0.00120 0.00060 0.00100 0.00038 0.00044 0.00032 0.00056 0.00063 0.00051 0.00054 0.00060 0.00049 0.00029 0.00029 0.00024 0.00031 0.00030 0.00026 0.00039 0.00039 0.00034 0.00016 0.00017 0.00017 0.00003 0.00004 0.00003 0.00013 0.00014 0.00014 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00011 -0.00014 -0.00001 -0.00003 0.00008 0.00017 -0.00003 0.00005 0.00003 0.00001 0.00006 0.00003 0.00004 0.00001 -0.00004 -0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 2.38018 2.37967 2.67054 2.67525 1.93817 2.66758 2.49978 2.61147 2.70173 1.93289 3.00383 2.93314 2.89408 2.95085 2.91778 2.09638 2.09372 2.91618 2.08603 2.08820 2.92439 2.09242 2.09150 2.91719 2.09671 2.09609 2.08901 2.08580 2.08808 2.09048 2.09052 2.08898 2.68653 2.68166 2.66211 2.07618 2.66776 2.06225 2.67322 2.06984 2.67099 2.07022 2.06919 2.14416 2.00948 2.12332 2.09055 2.26357 2.02996 1.98959 1.93735 1.87350 1.81896 1.92620 1.94046 1.96384 2.02380 1.90348 1.85189 1.90472 1.91094 1.86205 1.99244 1.88869 1.87288 1.90580 1.91231 1.88899 1.94347 1.93033 1.92121 1.91012 1.89863 1.85786 2.08173 2.18411 2.01657 2.10534 2.10113 2.07288 1.96477 1.90790 1.90927 1.91208 1.91169 1.85489 1.94293 1.94114 1.92172 1.90410 1.87333 1.87823 2.15676 1.98475 2.14160 1.93700 1.93776 1.94479 1.87765 1.88134 1.88258 2.02910 2.15974 2.09435 2.09813 2.09650 2.08855 2.07661 2.07912 2.12746 2.09735 2.08624 2.09960 2.11814 2.07239 2.09265 2.08179 2.09889 2.10250 -3.02980 0.15188 -0.00618 -3.10769 0.11496 -3.03947 -2.90112 0.22764 2.92815 -0.30712 -0.03124 3.12432 -3.07593 0.05295 0.07851 -3.07580 3.11993 -0.02253 -0.03426 3.10647 -0.98550 3.13990 1.14007 1.12091 -1.03687 -3.03670 -3.07588 1.04952 -0.95031 -3.07759 1.07981 -0.95497 1.13062 -0.99516 -3.02994 -1.06129 3.09611 1.06133 -1.54894 1.54989 0.56452 -2.61984 2.74314 -0.44122 1.55889 -1.48925 -0.52938 2.70566 -2.70017 0.53488 -3.03529 -0.90738 1.14077 -0.87816 1.24975 -2.98528 1.15403 -3.00125 -0.95310 -1.06646 1.06092 3.14131 1.04988 -3.10593 -1.02554 3.11599 -1.03981 1.04057 -3.10477 1.04927 -0.97516 1.03883 -1.09031 -3.11474 -0.98445 -3.11359 1.14516 1.05035 -1.03713 -3.13603 -3.10607 1.08964 -1.00926 -1.07789 3.11782 1.01892 3.14059 -0.00310 -0.00017 3.13933 3.13970 -0.00196 -0.00279 3.13874 0.00211 -3.14104 -3.13740 0.00264 0.00390 -3.14001 -3.13762 0.00165 -0.00104 3.14105 -3.14107 0.00102 -0.00200 3.13910 -3.14125 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.005778 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048492e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 10 11 10 14 33 11 14 14 16 37 7 8 10 11 9 22 23 13 24 25 12 26 27 15 28 29 30 31 32 34 35 36 17 18 19 38 20 39 21 40 21 41 42 1.2596 1.2593 1.4132 1.4156 1.0256 1.4116 1.3228 1.382 1.4297 1.0228 1.5896 1.5522 1.5315 1.5616 1.544 1.1093 1.1079 1.5432 1.1039 1.105 1.5475 1.1073 1.1068 1.5437 1.1095 1.1092 1.1055 1.1037 1.105 1.1062 1.1063 1.1054 1.4217 1.4191 1.4087 1.0987 1.4117 1.0913 1.4146 1.0953 1.4134 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 11 14 14 16 7 7 7 8 8 10 6 6 6 9 9 22 6 6 6 13 13 24 7 7 7 12 12 26 1 1 3 2 2 4 9 9 9 15 15 28 8 8 8 30 30 31 3 3 4 12 12 12 34 34 35 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 33 14 16 37 37 8 10 11 10 11 11 9 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 3 6 6 4 6 6 15 28 29 28 29 29 30 31 32 31 32 32 4 5 5 34 35 36 35 36 36 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42 122.8539 115.1322 121.6593 119.7834 129.6999 116.3017 113.9948 111.0053 107.3451 104.227 110.3589 111.1683 112.5235 115.9588 109.0561 106.1086 109.1245 109.4924 106.691 114.165 108.2138 107.3087 109.1869 109.5681 108.2302 111.3461 110.5958 110.083 109.4447 108.7815 106.4523 119.2718 125.1351 115.5491 120.6251 120.3825 118.7743 112.5757 109.3146 109.3912 109.5533 109.5311 106.2777 111.3214 111.2206 110.1006 109.0962 107.3347 107.6191 123.5736 113.7161 122.7059 110.981 111.0268 111.4262 107.5822 107.7935 107.8643 116.2576 123.7489 119.9934 120.217 120.1167 119.6662 118.9816 119.1222 121.8962 120.1689 119.5333 120.2978 121.3618 118.7371 119.901 119.277 120.2569 120.4662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 33 33 10 10 33 33 14 14 11 11 16 16 37 37 14 14 37 37 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 5 5 18 18 5 5 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 14 14 14 14 11 11 14 14 14 14 14 14 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 17 18 17 18 9 22 23 9 22 23 9 22 23 13 24 25 13 24 25 13 24 25 1 3 1 3 1 3 2 4 2 4 2 4 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 15 28 29 15 28 29 15 28 29 34 35 36 34 35 36 34 35 36 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 -173.6008 8.6868 -0.3417 -178.0541 6.5775 -174.1676 -166.2506 13.0042 167.7824 -17.5625 -1.7906 179.0202 -176.2604 3.0018 4.4777 -176.2601 178.7957 -1.2477 -1.9286 178.028 -56.5306 179.8497 65.265 64.156 -59.4636 -174.0483 -176.2931 60.0873 -54.4974 -176.367 61.8397 -54.7438 64.7443 -57.049 -173.6325 -60.8363 177.3704 60.787 -88.699 88.8609 32.3955 -150.0446 157.2058 -25.2344 89.2747 -85.3937 -30.3775 154.954 -154.7426 30.5889 -173.9309 -52.0144 65.3429 -50.3469 71.5697 -171.0731 66.0901 -171.9934 -54.6362 -61.1203 60.7698 179.9701 60.136 -177.9739 -58.7736 178.5104 -59.5995 59.6008 -177.8997 60.1089 -55.8824 59.5189 -62.4724 -178.4637 -56.4125 -178.4039 65.6048 60.18 -59.4248 -179.6828 -177.9638 62.4314 -57.8266 -61.7582 178.6371 58.3791 179.949 -0.1696 -0.0093 179.8721 179.8867 -0.1217 -0.1583 179.8334 0.119 -179.9686 -179.7629 0.1495 0.2213 -179.9101 -179.7701 0.0985 -0.0585 179.9695 -179.9702 0.0578 -0.1137 179.8582 -179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13242 0.85921 0.97047 0.84125 1.22846 1.01310 1.17541 0.33822 0.35303 0.27840 1.13244 0.85919 0.97444 0.83304 1.33068 0.98786 1.09204 0.41536 0.34319 0.18622 1.15922 0.83100 0.82739 0.75144 0.96813 1.16479 0.96876 0.11413 0.49696 0.17684 1.15958 0.83043 0.87015 0.72179 1.05908 0.93798 0.98992 0.16960 0.33148 -0.01348 1.15911 0.83119 0.81895 0.75802 0.95982 1.18058 0.97936 0.13059 0.48017 0.16322 1.17429 0.81384 0.72416 0.56394 0.88951 0.89172 0.83710 0.04461 -0.00247 -0.04483 1.17429 0.81410 0.72165 0.67023 0.87952 0.85233 0.92898 0.09929 0.09900 0.22805 1.17427 0.81420 0.72244 0.65768 0.88722 0.84349 0.93590 0.15440 0.04313 0.22258 1.17425 0.81420 0.72103 0.62768 0.86739 0.88179 0.92398 0.07922 0.09829 0.18903 1.17456 0.81379 0.79381 0.27836 0.82235 0.71992 0.93877 0.03134 0.16025 0.12687 1.17450 0.81381 0.78916 0.30946 0.88437 0.72678 0.88970 0.18731 0.17834 0.07488 1.17428 0.81426 0.72332 0.60897 0.87754 0.87671 0.90749 0.08251 0.12877 0.16856 1.17419 0.81430 0.72161 0.70916 0.91776 0.88598 0.92741 0.21186 0.15381 0.21685 1.17443 0.81441 0.78319 0.19562 0.83492 0.79529 0.89187 0.06059 0.16889 0.09117 1.17422 0.81433 0.72618 0.67484 0.88391 0.92254 0.91286 0.15871 0.23106 0.21525 1.17440 0.81406 0.76742 0.30222 0.81903 0.81973 0.93478 -0.09586 0.19914 -0.19499 1.17431 0.81410 0.74839 0.53625 0.91891 0.79882 0.92704 0.09137 0.26584 0.18587 1.17433 0.81405 0.75385 0.54462 0.97048 0.75941 0.90939 0.07659 0.21971 0.08112 1.17439 0.81414 0.75714 0.50229 0.93243 0.75860 0.92982 0.07668 0.23646 0.01791 1.17439 0.81408 0.75631 0.52988 0.92177 0.74790 0.94844 -0.04908 0.24210 0.14422 1.17438 0.81415 0.75514 0.51630 0.94238 0.76534 0.91745 0.12770 0.24231 -0.00199 0.51372 0.27756 0.50675 0.24105 0.51130 0.24819 0.50820 0.25030 0.50900 0.24308 0.51585 0.28323 0.51497 0.28928 0.51485 0.28797 0.51607 0.25907 0.51372 0.24151 0.51284 0.26092 0.48834 0.20024 0.51498 0.27075 0.51461 0.26807 0.51565 0.26547 0.49662 0.20155 0.52053 0.25493 0.49868 0.16455 0.51856 0.25025 0.51733 0.24694 0.51889 0.24615 2.4727 0.3275 4.1405 4.8337 -114.3936 -126.6243 -126.6136 1.0312 10.7406 -0.1152 8.1502 -4.0805 -4.0697 1.0312 10.7406 -0.1152 122.4096 64.8913 48.8091 -17.8626 27.7903 -18.1388 65.6282 25.7659 1.7145 7.1941 -8726.0217 -1410.2626 -1120.3300 -737.9953 172.5892 -760.5970 43.5441 129.6762 52.4012 -1897.1507 -1660.6903 -427.6095 28.5448 44.2146 -237.8043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,13,12,8,9,21,19,20,17,18,7,16,10,11,14,6,5,3,4,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1/rA:42O1O1NN2NCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s9;s8;s3s4s5;s12;s5;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778472 0.000000 2.307421 4.050013 0.000000 4.165179 2.321553 2.413501 0.000000 4.647546 4.688295 2.342539 2.373864 0.000000 2.480370 2.452231 2.491853 2.559957 4.219641 0.000000 3.278218 3.196194 3.269324 3.244232 4.715260 1.589606 0.000000 2.909804 2.859031 3.761086 3.836647 5.626133 1.552158 2.589378 0.000000 3.312101 4.602104 4.093149 4.688261 5.838125 2.656966 1.544006 3.125834 0.000000 1.259558 3.703804 1.413173 2.917988 3.673675 1.531487 2.514727 2.531528 3.115177 0.000000 3.745627 1.259280 2.807485 1.411630 3.657756 1.561569 2.487058 2.568697 3.928193 2.572189 0.000000 4.688108 5.629134 5.182814 5.613316 6.581403 4.009341 2.553107 4.588707 1.547546 4.458108 5.028816 0.000000 3.357303 3.238624 4.143280 4.219642 5.904768 2.598423 3.992219 1.543208 4.599763 3.114379 3.107254 6.098913 0.000000 3.611312 3.502782 1.415618 1.322827 1.381962 2.854777 3.522801 4.250065 4.721004 2.484268 2.365939 5.646943 4.602730 0.000000 5.400462 7.014151 6.316452 7.051417 7.884147 5.226165 3.936860 5.547789 2.571427 5.490228 6.418792 1.543719 7.011783 6.976104 0.000000 6.039283 5.210018 3.733714 3.010526 1.429658 5.309961 5.720004 6.697653 6.965435 5.000246 4.420651 7.577852 6.925607 2.545154 8.954989 0.000000 6.998520 6.629657 4.721934 4.406549 2.421454 6.587670 6.941054 7.993702 8.074081 6.087009 5.809217 8.592739 8.189220 3.757453 9.896450 1.421665 0.000000 6.708217 4.731090 4.489357 2.934327 2.512374 5.470834 5.856761 6.763094 7.263704 5.543024 4.259976 7.848354 6.977857 3.103088 9.321326 1.419102 2.460096 0.000000 8.357142 7.478294 6.061915 5.408238 3.725873 7.759383 8.068134 9.147496 9.270797 7.394759 6.816803 9.708785 9.313783 4.982485 11.053971 2.453868 1.408718 2.840074 0.000000 8.115452 5.871839 5.880104 4.298207 3.777426 6.841895 7.162685 8.101048 8.579320 6.954696 5.562964 9.061865 8.274916 4.507680 10.546847 2.438891 2.813817 1.411721 2.440183 0.000000 8.857459 7.160572 6.558470 5.372205 4.262391 7.876984 8.172625 9.202597 9.503661 7.777295 6.720659 9.928056 9.359293 5.293630 11.359292 2.835131 2.447159 2.463259 1.414617 1.413422 0.000000 3.627362 3.566779 3.004568 2.949096 4.036054 2.215623 1.109346 3.539601 2.176449 2.734798 2.694926 2.711580 4.801667 3.052413 4.182573 4.972873 6.116124 5.189074 7.222793 6.461067 7.379752 0.000000 4.260744 2.867589 4.163254 3.525746 5.332167 2.175251 1.107947 2.821538 2.180171 3.450329 2.599014 2.843193 4.229724 4.144144 4.251666 6.148454 7.438582 6.033571 8.446856 7.248977 8.371306 1.778824 0.000000 2.646934 3.919103 4.114989 4.676503 6.213753 2.167669 2.814065 1.103866 2.760756 2.725456 3.511058 4.253601 2.172492 4.875963 4.947324 7.398427 8.626170 7.604653 9.849314 8.974085 10.012042 3.814493 3.210875 0.000000 3.953487 2.625200 4.594612 4.172587 6.223914 2.156600 2.741141 1.105042 3.340916 3.465775 2.776890 4.608462 2.178283 4.847280 5.604154 7.156325 8.513183 7.024168 9.577464 8.291243 9.486888 3.756060 2.521779 1.789649 0.000000 2.607078 5.146983 3.714945 4.882835 5.661428 2.864762 2.193804 3.382103 1.107260 2.744427 4.281374 2.182151 4.670891 4.625593 2.811784 6.915889 7.919091 7.417569 9.198328 8.772988 9.587198 2.600378 3.100642 2.844730 3.901912 0.000000 3.634074 4.744716 4.793107 5.285501 6.672933 2.957577 2.186882 2.841939 1.106764 3.605038 4.285759 2.173180 4.309975 5.455467 2.776661 7.804627 8.974765 8.017891 10.167680 9.340311 10.339466 3.092613 2.485147 2.267648 2.898202 1.773444 0.000000 4.830407 5.849590 4.930803 5.418428 6.051180 4.254414 2.792298 5.144919 2.182155 4.498502 5.113957 1.109530 6.598333 5.306451 2.181884 6.988545 7.891353 7.345737 8.982224 8.510495 9.268912 2.489702 3.222589 4.922333 5.268513 2.527581 3.089439 0.000000 5.450346 5.460927 5.765612 5.746078 6.974552 4.294289 2.759456 4.792794 2.182908 5.054680 5.082419 1.109209 6.333306 6.012067 2.181358 7.831646 8.915051 7.908466 9.934179 9.049155 10.002152 2.966892 2.597990 4.610264 4.557006 3.096377 2.539631 1.775195 0.000000 2.806738 3.945081 3.754692 4.362594 5.639975 2.883842 4.362548 2.200938 4.864017 2.813394 3.518157 6.404058 1.105468 4.438226 7.247246 6.760151 7.915473 7.012207 9.106470 8.336853 9.300857 5.046399 4.836426 2.530769 3.106262 4.681263 4.697347 6.806458 6.806030 0.000000 4.070394 2.658058 4.284223 3.821732 5.659718 2.878852 4.319467 2.198368 5.219469 3.543233 2.786707 6.649517 1.103750 4.414390 7.715206 6.501618 7.800521 6.382841 8.819170 7.601102 8.738629 5.007832 4.409731 3.099186 2.531345 5.395754 5.034075 7.066855 6.772747 1.799635 0.000000 4.135810 4.028807 5.206348 5.282710 7.008944 3.544895 4.772449 2.185055 5.177159 4.097035 4.101501 6.651369 1.104958 5.706660 7.414461 8.018134 9.284394 8.024877 10.395254 9.294612 10.407308 5.687210 4.898374 2.503311 2.515063 5.282127 4.668212 7.281041 6.838658 1.780699 1.782557 0.000000 2.470510 5.050015 1.025638 3.325337 2.551369 3.410623 4.121638 4.550109 4.712815 2.068849 3.819562 5.744622 4.807739 2.140100 6.731621 3.967431 4.688976 4.965191 6.083973 6.293892 6.779743 3.806330 5.088717 4.753540 5.468983 4.127630 5.432808 5.415361 6.449416 4.220615 5.023122 5.824086 0.000000 5.648276 7.124418 6.823488 7.481743 8.543746 5.415045 4.255541 5.425278 2.839303 5.819264 6.664747 2.197668 6.858116 7.517507 1.106233 9.640003 10.661953 9.933403 11.830596 11.184399 12.077867 4.745108 4.430949 4.729783 5.376919 3.183456 2.590860 3.108049 2.544973 7.173884 7.619134 7.101323 7.289184 0.000000 5.041395 7.425727 6.126204 7.229875 7.802451 5.378771 4.274522 5.734256 2.834087 5.334794 6.686145 2.198263 7.098093 6.960531 1.106254 8.964327 9.817199 9.489187 11.039578 10.751735 11.475755 4.459991 4.824662 5.028432 5.990072 2.622787 3.128251 2.550566 3.108103 7.166723 7.877344 7.523170 6.382543 1.785186 0.000000 6.417988 7.793422 7.153698 7.779483 8.526787 6.153010 4.750527 6.557081 3.535775 6.443620 7.230773 2.202688 8.048006 7.715124 1.105439 9.510094 10.390624 9.851861 11.485416 11.005152 11.776392 4.841688 4.955987 6.013103 6.538913 3.824080 3.797711 2.526557 2.529539 8.310868 8.703599 8.462571 7.555424 1.786935 1.787756 0.000000 4.599496 5.535293 2.435744 3.258675 1.022844 4.695473 5.148502 6.084512 6.064924 3.843011 4.416631 6.776757 6.359243 2.051511 7.956087 2.068683 2.498147 3.377472 3.904712 4.507282 4.730771 4.444419 5.906548 6.529220 6.793632 5.712974 6.943921 6.179257 7.305476 5.945900 6.244991 7.450738 2.224119 8.670743 7.738397 8.590317 0.000000 6.836424 7.210626 4.672844 4.910777 2.626474 6.812855 7.163793 8.220796 8.141259 6.080925 6.259445 8.659425 8.417750 4.003017 9.856228 2.189904 1.098677 3.456136 2.173398 3.912485 3.440354 6.330124 7.796515 8.739815 8.848316 7.843330 9.072635 7.917512 9.106322 8.020064 8.147751 9.511942 4.408330 10.659453 9.657435 10.355440 2.249655 0.000000 6.284378 3.704743 4.229846 2.211267 2.754536 4.735485 5.156536 5.939433 6.638546 5.060540 3.385014 7.287041 6.180064 2.821569 8.793104 2.170748 3.442804 1.091291 3.931215 2.193609 3.459966 4.621505 5.208539 6.844418 6.098524 6.904939 7.301810 6.910513 7.262577 6.348172 5.538969 7.192771 4.897853 9.316424 9.043056 9.362674 3.752696 4.349396 0.000000 9.144931 8.552502 6.883599 6.440951 4.590102 8.725237 9.011878 10.126466 10.147238 8.255318 7.852485 10.539346 10.279263 5.911635 11.832271 3.443318 2.169182 3.935360 1.095310 3.437055 2.182709 8.133404 9.438385 10.786024 10.598313 10.011332 11.075884 9.757519 10.810255 10.008759 9.814241 11.363758 6.782995 12.652303 11.761372 12.229265 4.580561 2.492416 5.026450 0.000000 8.753993 5.916177 6.601666 4.726508 4.668469 7.234908 7.531521 8.395574 9.003940 7.548658 5.837122 9.462257 8.556235 5.193291 10.981454 3.427061 3.909318 2.163389 3.434779 1.095513 2.177544 6.902871 7.460795 9.332509 8.454270 9.311626 9.696688 8.977031 9.328257 8.738346 7.795810 9.520337 7.120752 11.562939 11.281154 11.419886 5.481843 5.007989 2.515284 4.346236 0.000000 9.948172 8.053772 7.651286 6.386964 5.357183 8.910838 9.177779 10.214997 10.523597 8.859146 7.703466 10.896642 10.352769 6.374944 12.336077 3.930098 3.439992 3.453582 2.181991 2.183150 1.094972 8.380239 9.317515 11.049584 10.452235 10.640965 11.355338 10.223371 10.920891 10.322344 9.685308 11.383576 7.870576 13.061362 12.482322 12.712045 5.803648 4.344543 4.365985 2.518927 2.514728 0.000000 0.5022855 0.1469717 0.1359866 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12130 LenP2D= 38037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -935.242968508191 -934.626936288927 0.616032219264 -935.433819200655 -0.806882911729 -935.667690726072 -0.233871525416 -935.752325293157 -0.084634567085 -935.793688794947 -0.041363501790 -935.797601910044 -0.003913115097 -935.798043126402 -0.000441216358 -935.798132414292 -0.000089287890 -935.798144574124 -0.000012159832 -935.798338215614 -0.000193641490 -935.798338002875 0.000000212739 -935.798338655602 -0.000000652727 -935.798338848645 -0.000000193043 -935.798338892338 -0.000000043693 -935.798338894449 -0.000000002111 -935.798338894611 -0.000000000163 -935.798338894620 -0.000000000009 -935.798338894625 -0.000000000005 -935.798338895 19 9.318778766880e+02 -5.475471127045e+03 1.959971823716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.72826486e-01 1.28831858e-01 1.62898762e+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 8 8 7 7 7 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 1 1 1 -0.057282221 0.006219420 0.049899396 -0.013665909 -0.005414433 -0.076182508 0.010368829 -0.002265295 -0.020657255 0.011441905 0.000171876 0.002475282 -0.007958084 -0.001033890 -0.013957802 0.005617330 0.002280388 -0.004936360 -0.004770401 -0.006454908 -0.005174462 -0.015143469 -0.000492871 -0.004357596 -0.001258056 -0.001210529 0.005425943 0.064009990 -0.002409936 -0.029123104 0.018777971 0.006104924 0.078995763 0.000669415 -0.000228184 -0.002113383 0.000659336 0.007904665 -0.002877412 -0.009778779 0.000089745 0.009464045 -0.003685830 -0.004445680 0.000802933 -0.014709841 0.000958674 0.018079518 -0.001645746 -0.000124973 -0.001482977 -0.012153516 -0.001448094 -0.016556458 0.009435662 0.000692656 0.007024352 0.002153106 -0.000505204 -0.007341617 0.010587173 -0.000101350 -0.005202327 -0.000066648 -0.001002624 0.001494648 0.001767792 0.003073744 0.003500021 0.003878781 0.000330770 -0.000203166 0.002986375 -0.001247909 0.002860147 -0.000539202 -0.002339246 -0.003650378 -0.000888831 -0.001533709 -0.001784148 0.001274062 0.000170202 0.000848598 0.000077604 0.000348996 -0.001158965 0.001524693 0.000505907 0.006784733 0.003932446 -0.000878106 -0.002751868 -0.003156679 0.003175996 -0.000979981 -0.003152079 0.000032232 -0.000140809 -0.003671878 0.004765749 -0.003006816 0.001440408 0.001382709 0.006078820 -0.003263848 -0.006068381 -0.000513561 -0.000639901 -0.000081790 -0.002000206 -0.002048090 0.000440306 0.007272900 0.001075261 0.000580127 0.007392849 0.003092874 0.000237005 0.002361531 -0.000087602 -0.000191716 -0.002785241 0.004795597 0.000012736 -0.001823081 0.078995763 0.014606218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.814006493544 -935.814029226335 -0.000022732791 -935.814028921343 0.000000304993 -935.814029325167 -0.000000403824 -935.814029366426 -0.000000041259 -935.814029371391 -0.000000004965 -935.814029372376 -0.000000000986 -935.814029372417 -0.000000000041 -935.814029372389 0.000000000028 -935.814029372 9 9.311796100788e+02 -5.461489363693e+03 1.953270269129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766592 -18.744897 -14.077483 -14.073464 -14.000908 -10.051104 -10.031331 -10.004476 -9.972510 -9.939368 -9.925596 -9.921298 -9.915490 -9.914511 -9.912569 -9.908759 -9.893533 -9.891961 -9.891883 -9.881644 -9.872622 -0.988084 -0.957566 -0.941759 -0.876996 -0.834029 -0.785298 -0.757033 -0.712218 -0.700646 -0.688803 -0.665339 -0.643843 -0.618929 -0.599670 -0.574651 -0.561207 -0.556575 -0.551401 -0.527593 -0.514878 -0.496212 -0.487697 -0.480140 -0.449654 -0.441532 -0.419865 -0.408456 -0.403796 -0.399215 -0.389002 -0.386987 -0.384918 -0.384234 -0.373021 -0.365718 -0.355300 -0.353968 -0.343509 -0.336603 -0.331348 -0.325041 -0.315219 -0.312358 -0.305010 -0.298386 -0.292225 -0.290149 -0.285718 -0.282499 -0.275231 -0.244919 -0.238905 -0.237298 -0.227360 -0.210559 -0.202438 -0.096458 -0.050174 -0.046218 -0.034285 0.005128 0.015387 0.054313 0.075671 0.082755 0.086213 0.092490 0.099171 0.108905 0.112254 0.116068 0.124063 0.126276 0.131872 0.139648 0.143440 0.146905 0.156097 0.159083 0.161911 0.165844 0.167641 0.174268 0.177403 0.179938 0.181481 0.187655 0.191104 0.194072 0.204963 0.210629 0.217526 0.222658 0.229328 0.231109 0.236614 0.246166 0.248272 0.253866 0.263222 0.265796 0.269630 0.272762 0.275820 0.287982 0.295582 0.297534 0.298540 0.304551 0.313401 0.320144 0.327543 0.331502 0.337087 0.342798 0.344622 0.347851 0.358424 0.359768 0.372181 0.373294 0.379362 0.381627 0.391894 0.397841 0.398911 0.403755 0.412573 0.421928 0.422348 0.432875 0.443696 0.450881 0.459219 0.460596 0.474516 0.477983 0.484930 0.487620 0.501850 0.510856 0.515532 0.540119 0.548745 0.570444 0.581395 0.584248 0.588632 0.607093 0.613202 0.619242 0.623403 0.647996 0.658549 0.676882 0.689045 0.702837 0.718271 0.748732 0.758835 0.771938 0.788973 0.810430 0.816430 0.839967 0.842960 0.858950 0.871462 0.881495 0.890358 0.901985 0.911619 0.926289 0.942578 0.955163 0.970356 0.982936 0.991138 1.006066 1.015162 1.021542 1.039490 1.042320 1.055974 1.072744 1.090596 1.097991 1.111673 1.115089 1.127013 1.138997 1.161377 1.166469 1.179279 1.185727 1.200435 1.210172 1.236644 1.271444 1.289060 1.293860 1.370336 1.396586 1.420571 1.435822 1.448673 1.516578 1.584608 1.747923 1.767589 22.278944 22.383680 22.436516 22.495225 22.537916 22.547707 22.553889 22.577033 22.620281 22.623050 22.656652 22.663842 22.673221 22.685682 22.690870 22.761452 31.441747 31.492969 31.556038 41.564162 41.578549 29.116637 29.116603 22.044911 22.043393 22.043821 15.958519 15.956246 15.955820 15.957212 15.956559 15.954834 15.956127 15.955666 15.956162 15.957128 15.954162 15.958814 15.957544 15.957491 15.957624 15.956929 2.283570 2.372937 2.312925 2.062658 2.168194 1.553735 1.470670 1.419660 1.632973 1.610869 1.399329 1.639864 1.602929 1.672589 1.447750 1.626301 1.434543 1.603676 1.379207 1.440944 1.367649 1.661405 1.398903 1.343350 1.201723 0.949361 1.440923 1.247351 1.317575 1.357816 1.549279 1.308890 1.317031 1.727298 1.412307 1.358297 1.260798 1.632670 1.217275 1.417511 1.403532 1.369229 1.108466 1.259188 1.203368 1.280366 1.228909 1.458378 1.242926 1.395428 1.866349 1.977642 1.435662 2.185007 1.558491 2.321928 2.007285 1.421939 2.065175 1.770164 1.301885 2.092004 1.533185 1.648562 1.108307 1.153407 1.702826 1.353868 1.216773 1.088304 1.761133 1.247793 1.367156 1.334295 1.601591 1.332972 1.383967 1.540986 1.270151 1.260681 1.242228 1.232528 1.244506 1.320862 0.968757 1.674124 1.153966 1.498867 1.272363 1.415498 1.272672 1.276383 1.432801 1.551651 1.374362 1.577030 1.689858 1.629108 1.415737 1.554118 1.417837 1.317664 1.467308 1.439772 1.308828 1.462229 1.343887 1.853144 1.759832 1.911130 1.366167 1.688283 1.759426 1.550669 1.659874 1.831694 1.602044 1.639877 1.695250 1.732923 1.801734 1.585736 1.865583 1.743052 1.816731 2.097601 2.209383 2.232067 2.344803 2.464868 2.030679 2.194302 2.376231 1.922468 2.295408 2.099968 2.164478 2.291018 2.671100 2.648936 2.305013 2.492127 2.121777 2.259079 2.091488 2.137612 2.262844 2.107262 1.917897 3.492833 1.748744 2.045963 2.024657 2.266490 2.063283 2.770598 2.520483 2.514446 2.625734 2.751048 2.597358 2.660029 2.519092 2.602463 2.588557 2.496574 2.788381 2.996296 2.713274 2.835968 2.832456 2.787175 2.977610 2.891039 3.050771 2.886344 2.935056 2.867423 2.880025 2.992091 2.891447 2.795480 2.582539 2.906998 2.694917 2.702293 2.728683 2.723411 2.601708 2.651564 2.642952 2.637719 2.710664 2.681391 2.631610 2.615364 2.785114 3.004730 2.710980 2.744110 2.910638 3.113316 3.008406 3.044225 3.648388 3.494192 3.282901 3.750837 5.209533 5.247450 57.409240 57.397725 57.405936 57.400463 57.408189 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13253 0.85913 0.97411 0.86624 1.18793 1.01168 1.17444 0.34659 0.35600 0.31348 1.13254 0.85912 0.97754 0.85872 1.32428 0.98856 1.05519 0.42824 0.34837 0.21835 1.15916 0.83104 0.82673 0.73530 0.97984 1.16272 0.97974 0.10750 0.47312 0.17288 1.15963 0.83037 0.87416 0.73421 1.05190 0.94190 0.98044 0.17086 0.31416 -0.01435 1.15909 0.83119 0.81999 0.74884 0.97701 1.16809 0.98622 0.13873 0.45616 0.16739 1.17435 0.81384 0.72335 0.57942 0.88299 0.87290 0.83778 0.04497 0.01710 -0.02683 1.17434 0.81405 0.72311 0.67012 0.89499 0.81850 0.92499 0.13655 0.05689 0.22096 1.17427 0.81422 0.72276 0.66167 0.87096 0.85677 0.93661 0.15386 0.05588 0.16578 1.17428 0.81421 0.72224 0.63026 0.87789 0.86986 0.91494 0.11611 0.07460 0.17861 1.17459 0.81389 0.78998 0.29146 0.81586 0.72157 0.92407 0.04683 0.15519 0.13745 1.17456 0.81387 0.78611 0.34305 0.87511 0.72413 0.86989 0.19206 0.16279 0.07361 1.17431 0.81427 0.72318 0.61608 0.88188 0.85948 0.90794 0.11218 0.09807 0.17029 1.17422 0.81434 0.72127 0.70929 0.92456 0.85968 0.92807 0.23321 0.13825 0.23113 1.17439 0.81440 0.78287 0.17917 0.83716 0.80755 0.89580 0.07255 0.16313 0.07802 1.17426 0.81436 0.72469 0.68661 0.87978 0.91358 0.90703 0.16513 0.22086 0.21213 1.17440 0.81410 0.76608 0.31210 0.81137 0.81838 0.93749 -0.08475 0.19156 -0.19060 1.17434 0.81412 0.74756 0.54944 0.90918 0.80053 0.91766 0.09834 0.26095 0.17439 1.17436 0.81406 0.75454 0.55525 0.95522 0.76433 0.90439 0.07755 0.22163 0.09111 1.17442 0.81416 0.75701 0.51493 0.91707 0.76166 0.92483 0.07319 0.23472 0.02639 1.17442 0.81411 0.75628 0.53982 0.90664 0.75090 0.94400 -0.03238 0.23230 0.13535 1.17441 0.81418 0.75496 0.53042 0.93021 0.76706 0.90856 0.13421 0.23960 -0.00418 0.51355 0.27603 0.51051 0.24204 0.51313 0.25830 0.51071 0.26635 0.51253 0.25942 0.51468 0.27574 0.51423 0.29240 0.51392 0.28673 0.51099 0.26387 0.51004 0.24517 0.51079 0.27362 0.48709 0.19285 0.51067 0.27648 0.51073 0.27640 0.51128 0.27156 0.49774 0.20022 0.51575 0.26811 0.50226 0.16238 0.51563 0.25456 0.51495 0.25237 0.51522 0.25218 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 O O N N N 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 H H H -0.222124 -0.190917 -0.428052 -0.043284 -0.452694 0.080136 -0.434520 -0.412786 -0.373004 0.129101 -0.015181 -0.357687 -0.734018 0.194961 -0.698414 0.449864 -0.446506 -0.312443 -0.198379 -0.221437 -0.249419 0.210427 0.247446 0.228570 0.222942 0.228049 0.209579 0.193370 0.199343 0.225142 0.244785 0.215590 0.320062 0.212843 0.212866 0.217160 0.302037 0.216139 0.335359 0.229816 0.232678 0.232602 0.00000 1.13043901e+00 -9.08556596e-01 1.70985808e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8733 -2.3093 4.3460 5.6988 -114.8164 -129.7305 -127.6184 2.3502 10.1750 1.7466 9.2387 -5.6754 -3.5633 2.3502 10.1750 1.7466 130.0156 34.0813 54.8580 -4.0482 -20.1316 -22.1525 68.6670 -8.3488 5.1946 4.4710 -7832.2676 -1863.7778 -1145.2898 -316.2321 119.8045 -146.3031 137.6201 70.7032 168.0885 -1806.7699 -1530.4253 -524.5221 11.8576 35.9220 -38.3284 0 -935.8140294 7.038E-9 1.24E-5 6.8687541,-4.2195275,-2.6492266,1.7472955,7.5648489,1.2985196 C01 [X(C16H21N3O2)] 1.130439 -0.9085566 1.7098581 @ 0.000013053 -0.000009740 -0.000014404 -0.000007045 -0.000005387 -0.000003492 -0.000012727 -0.000017632 0.000005200 0.000008837 -0.000021460 -0.000003190 -0.000051371 -0.000007034 0.000002342 0.000017556 0.000005270 -0.000005425 0.000018382 0.000022867 0.000002281 -0.000029826 -0.000004895 0.000000387 -0.000004937 -0.000026395 0.000002141 -0.000027599 0.000027388 0.000022679 0.000017884 0.000005035 0.000012274 -0.000003665 0.000013297 0.000001202 -0.000000183 -0.000023633 0.000003712 0.000030646 0.000026571 -0.000023881 0.000004526 0.000000361 -0.000007914 0.000042998 0.000008628 -0.000020844 -0.000018081 0.000006927 0.000010244 -0.000025386 -0.000009556 0.000024710 0.000005556 -0.000001289 -0.000008805 -0.000001558 0.000003462 -0.000008782 0.000001818 0.000001472 0.000011124 0.000015078 -0.000004191 -0.000005428 0.000006423 0.000010252 0.000001894 -0.000012514 -0.000013149 0.000003730 0.000008745 -0.000000042 0.000013365 -0.000013867 -0.000003796 -0.000006664 -0.000006871 0.000011712 0.000000076 0.000003405 -0.000000831 -0.000000305 0.000001477 -0.000004174 0.000001038 0.000000903 0.000000868 -0.000004080 0.000005846 0.000004617 -0.000009769 0.000004096 0.000007140 0.000000520 -0.000000685 0.000002017 0.000003576 -0.000001111 -0.000000770 -0.000000824 0.000000646 0.000001021 0.000001423 -0.000001857 -0.000003703 0.000000074 0.000006644 -0.000012494 0.000000559 0.000005324 0.000001745 -0.000000536 -0.000001218 0.000007007 -0.000003604 -0.000000713 0.000001003 0.000002606 0.000002408 -0.000000161 0.000001828 -0.000001034 0.000001671 -0.000001039 266.19009999999986 AuxInfo=1/0/N:15,13,12,8,9,21,19,20,17,18,7,16,10,11,14,6,5,3,4,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1/rA:42O1O1NN2NCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s9;s8;s3s4s5;s12;s5;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257136 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:15,13,12,8,9,21,19,20,17,18,7,16,10,11,14,6,5,3,4,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1/rA:42O1O1NN2NCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s9;s8;s3s4s5;s12;s5;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23627.inp" -scrdir="/scratch/" chk=000257136-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 000257136 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 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 (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| 0.000282 0.000056 0.088658 0.020864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.548414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.2255088483 252 588 252 77 77 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 42 42 42 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 0 266.19009999999986 AuxInfo=1/0/N:15,13,12,8,9,21,19,20,17,18,7,16,10,11,14,6,5,3,4,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1/rA:42O1O1NN2NCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s9;s8;s3s4s5;s12;s5;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778471 0.000000 2.307421 4.050012 0.000000 4.165179 2.321553 2.413501 0.000000 4.647546 4.688295 2.342539 2.373865 0.000000 2.480370 2.452230 2.491853 2.559957 4.219642 0.000000 3.278217 3.196194 3.269324 3.244232 4.715260 1.589606 0.000000 2.909804 2.859031 3.761086 3.836647 5.626134 1.552158 2.589378 0.000000 3.312100 4.602104 4.093148 4.688261 5.838125 2.656966 1.544006 3.125834 0.000000 1.259557 3.703804 1.413173 2.917988 3.673675 1.531487 2.514727 2.531529 3.115178 0.000000 3.745626 1.259280 2.807484 1.411630 3.657756 1.561569 2.487058 2.568697 3.928193 2.572188 0.000000 4.688107 5.629134 5.182814 5.613315 6.581403 4.009341 2.553107 4.588707 1.547546 4.458109 5.028816 0.000000 3.357303 3.238623 4.143280 4.219641 5.904768 2.598422 3.992219 1.543208 4.599762 3.114379 3.107254 6.098913 0.000000 3.611312 3.502782 1.415618 1.322827 1.381963 2.854777 3.522802 4.250066 4.721005 2.484268 2.365939 5.646943 4.602730 0.000000 5.400461 7.014150 6.316451 7.051416 7.884146 5.226164 3.936859 5.547788 2.571427 5.490227 6.418792 1.543719 7.011782 6.976103 0.000000 6.039282 5.210017 3.733713 3.010526 1.429658 5.309961 5.720004 6.697653 6.965435 5.000246 4.420651 7.577852 6.925606 2.545153 8.954989 0.000000 6.998520 6.629656 4.721934 4.406549 2.421453 6.587670 6.941054 7.993702 8.074081 6.087008 5.809217 8.592739 8.189219 3.757452 9.896449 1.421665 0.000000 6.708216 4.731090 4.489356 2.934327 2.512374 5.470834 5.856761 6.763094 7.263704 5.543023 4.259976 7.848354 6.977856 3.103087 9.321325 1.419102 2.460095 0.000000 8.357142 7.478294 6.061915 5.408238 3.725873 7.759384 8.068135 9.147497 9.270798 7.394759 6.816803 9.708785 9.313783 4.982485 11.053970 2.453868 1.408719 2.840075 0.000000 8.115451 5.871839 5.880104 4.298206 3.777426 6.841894 7.162685 8.101047 8.579320 6.954695 5.562964 9.061865 8.274915 4.507679 10.546846 2.438891 2.813817 1.411720 2.440183 0.000000 8.857458 7.160572 6.558470 5.372205 4.262390 7.876984 8.172625 9.202597 9.503661 7.777294 6.720659 9.928055 9.359292 5.293629 11.359291 2.835131 2.447159 2.463259 1.414616 1.413422 0.000000 3.627361 3.566779 3.004567 2.949096 4.036054 2.215623 1.109346 3.539601 2.176448 2.734798 2.694926 2.711580 4.801666 3.052413 4.182573 4.972874 6.116124 5.189074 7.222794 6.461067 7.379752 0.000000 4.260743 2.867589 4.163254 3.525745 5.332167 2.175251 1.107947 2.821538 2.180171 3.450329 2.599014 2.843193 4.229724 4.144143 4.251666 6.148453 7.438582 6.033570 8.446856 7.248977 8.371305 1.778823 0.000000 2.646934 3.919102 4.114989 4.676503 6.213752 2.167669 2.814065 1.103865 2.760756 2.725455 3.511057 4.253602 2.172491 4.875963 4.947324 7.398426 8.626170 7.604653 9.849314 8.974084 10.012041 3.814492 3.210875 0.000000 3.953487 2.625200 4.594612 4.172586 6.223914 2.156600 2.741140 1.105042 3.340915 3.465775 2.776890 4.608462 2.178283 4.847280 5.604153 7.156324 8.513182 7.024167 9.577464 8.291242 9.486887 3.756059 2.521779 1.789650 0.000000 2.607077 5.146982 3.714945 4.882835 5.661428 2.864761 2.193803 3.382102 1.107260 2.744427 4.281373 2.182151 4.670890 4.625593 2.811784 6.915889 7.919091 7.417569 9.198329 8.772988 9.587198 2.600377 3.100641 2.844729 3.901911 0.000000 3.634074 4.744716 4.793107 5.285501 6.672934 2.957577 2.186882 2.841938 1.106764 3.605039 4.285759 2.173180 4.309975 5.455467 2.776661 7.804627 8.974764 8.017891 10.167681 9.340311 10.339465 3.092613 2.485146 2.267648 2.898202 1.773444 0.000000 4.830406 5.849590 4.930803 5.418428 6.051180 4.254414 2.792298 5.144919 2.182155 4.498502 5.113957 1.109530 6.598332 5.306452 2.181884 6.988545 7.891353 7.345736 8.982225 8.510495 9.268912 2.489702 3.222589 4.922333 5.268513 2.527582 3.089438 0.000000 5.450345 5.460926 5.765611 5.746078 6.974552 4.294288 2.759456 4.792793 2.182908 5.054680 5.082419 1.109209 6.333305 6.012067 2.181358 7.831646 8.915051 7.908466 9.934179 9.049154 10.002152 2.966892 2.597990 4.610264 4.557006 3.096377 2.539630 1.775194 0.000000 2.806738 3.945081 3.754692 4.362594 5.639975 2.883842 4.362549 2.200938 4.864017 2.813393 3.518157 6.404058 1.105468 4.438227 7.247246 6.760150 7.915472 7.012207 9.106471 8.336853 9.300857 5.046399 4.836426 2.530769 3.106262 4.681263 4.697347 6.806458 6.806030 0.000000 4.070394 2.658058 4.284223 3.821732 5.659719 2.878852 4.319467 2.198368 5.219469 3.543233 2.786706 6.649518 1.103750 4.414390 7.715206 6.501617 7.800521 6.382840 8.819170 7.601102 8.738628 5.007832 4.409732 3.099186 2.531346 5.395754 5.034075 7.066856 6.772747 1.799634 0.000000 4.135811 4.028807 5.206349 5.282710 7.008945 3.544896 4.772449 2.185055 5.177159 4.097035 4.101501 6.651370 1.104959 5.706660 7.414461 8.018134 9.284394 8.024877 10.395255 9.294611 10.407308 5.687210 4.898375 2.503311 2.515063 5.282127 4.668212 7.281041 6.838658 1.780700 1.782558 0.000000 2.470510 5.050015 1.025638 3.325337 2.551370 3.410623 4.121638 4.550109 4.712815 2.068849 3.819562 5.744622 4.807739 2.140101 6.731620 3.967431 4.688976 4.965191 6.083974 6.293892 6.779743 3.806330 5.088717 4.753540 5.468982 4.127630 5.432808 5.415362 6.449416 4.220614 5.023122 5.824086 0.000000 5.648276 7.124417 6.823488 7.481742 8.543746 5.415045 4.255541 5.425277 2.839303 5.819264 6.664746 2.197668 6.858116 7.517508 1.106234 9.640003 10.661953 9.933403 11.830597 11.184399 12.077867 4.745108 4.430949 4.729783 5.376918 3.183456 2.590860 3.108049 2.544973 7.173884 7.619134 7.101323 7.289184 0.000000 5.041394 7.425726 6.126203 7.229875 7.802451 5.378772 4.274521 5.734256 2.834087 5.334794 6.686145 2.198263 7.098093 6.960531 1.106254 8.964327 9.817199 9.489186 11.039579 10.751734 11.475754 4.459991 4.824662 5.028432 5.990073 2.622788 3.128252 2.550565 3.108103 7.166724 7.877345 7.523170 6.382543 1.785187 0.000000 6.417988 7.793422 7.153698 7.779483 8.526788 6.153010 4.750527 6.557081 3.535776 6.443621 7.230774 2.202688 8.048006 7.715124 1.105440 9.510095 10.390625 9.851861 11.485417 11.005152 11.776392 4.841688 4.955987 6.013103 6.538913 3.824081 3.797711 2.526557 2.529540 8.310868 8.703600 8.462572 7.555425 1.786935 1.787757 0.000000 4.599495 5.535293 2.435744 3.258676 1.022844 4.695473 5.148503 6.084512 6.064924 3.843011 4.416631 6.776757 6.359243 2.051511 7.956087 2.068683 2.498147 3.377472 3.904713 4.507282 4.730771 4.444419 5.906548 6.529219 6.793632 5.712974 6.943921 6.179257 7.305476 5.945900 6.244991 7.450738 2.224119 8.670743 7.738397 8.590318 0.000000 6.836424 7.210625 4.672844 4.910777 2.626474 6.812855 7.163793 8.220796 8.141259 6.080925 6.259445 8.659425 8.417750 4.003017 9.856227 2.189905 1.098677 3.456136 2.173399 3.912485 3.440354 6.330124 7.796514 8.739815 8.848316 7.843330 9.072636 7.917512 9.106322 8.020064 8.147750 9.511942 4.408330 10.659453 9.657435 10.355441 2.249655 0.000000 6.284378 3.704743 4.229846 2.211267 2.754537 4.735485 5.156537 5.939433 6.638547 5.060540 3.385014 7.287042 6.180064 2.821569 8.793104 2.170748 3.442804 1.091291 3.931215 2.193608 3.459966 4.621506 5.208539 6.844418 6.098524 6.904939 7.301811 6.910514 7.262577 6.348172 5.538969 7.192772 4.897854 9.316425 9.043057 9.362675 3.752697 4.349396 0.000000 9.144932 8.552502 6.883599 6.440951 4.590102 8.725238 9.011878 10.126467 10.147238 8.255319 7.852486 10.539347 10.279263 5.911635 11.832271 3.443318 2.169183 3.935360 1.095310 3.437055 2.182708 8.133405 9.438384 10.786024 10.598314 10.011333 11.075884 9.757520 10.810255 10.008759 9.814241 11.363758 6.782996 12.652304 11.761372 12.229266 4.580562 2.492416 5.026450 0.000000 8.753994 5.916178 6.601667 4.726508 4.668469 7.234909 7.531521 8.395574 9.003940 7.548659 5.837123 9.462257 8.556236 5.193291 10.981454 3.427061 3.909318 2.163389 3.434779 1.095514 2.177544 6.902872 7.460795 9.332510 8.454270 9.311627 9.696688 8.977031 9.328258 8.738347 7.795811 9.520338 7.120753 11.562939 11.281154 11.419887 5.481844 5.007989 2.515284 4.346236 0.000000 9.948172 8.053772 7.651286 6.386963 5.357183 8.910838 9.177779 10.214997 10.523597 8.859145 7.703467 10.896642 10.352768 6.374943 12.336077 3.930098 3.439991 3.453582 2.181990 2.183150 1.094973 8.380239 9.317514 11.049583 10.452234 10.640965 11.355338 10.223371 10.920891 10.322344 9.685307 11.383576 7.870576 13.061362 12.482321 12.712046 5.803648 4.344543 4.365985 2.518926 2.514728 0.000000 C16H21N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:15,13,12,8,9,21,19,20,17,18,7,16,10,11,14,6,5,3,4,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1/rA:42O1O1NN2NCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s9;s8;s3s4s5;s12;s5;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5022856 0.1469717 0.1359866 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= 14196 NPrTT= 72135 LenC2= 12130 LenP2D= 38037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 239 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -935.258865194594 -934.428351376408 0.830513818186 -935.294707453493 -0.866356077085 -935.731907395277 -0.437199941784 -935.702152897003 0.029754498274 -935.803182212463 -0.101029315460 -935.812156524840 -0.008974312378 -935.813701613277 -0.001545088437 -935.813878117374 -0.000176504097 -935.813894032980 -0.000015915607 -935.813897029732 -0.000002996751 -935.814013453574 -0.000116423842 -935.814013817507 -0.000000363933 -935.814013778969 0.000000038538 -935.814013939923 -0.000000160953 -935.814013974146 -0.000000034223 -935.814013974919 -0.000000000773 -935.814013975009 -0.000000000090 -935.814013975068 -0.000000000059 -935.814013975059 0.000000000009 -935.814013975 20 9.311796213900e+02 -5.461489390210e+03 1.953270245997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228792. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.83D+02 1.68D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.01D+02 1.73D+00. 126 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.13D-01 6.80D-02. 126 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D-04 1.14D-03. 76 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.97D-08 2.01D-05. 8 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.38D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.46D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.815 -29.059 158.351 7.471 22.652 180.401 488.015 -76.169 263.736 16.334 91.185 402.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3821.400S 2018-02-23T09:45:57.000+01:00 -18.76659 -18.74489 -14.07748 -14.07346 -14.00091 -10.05110 -10.03133 -10.00448 -9.97252 -9.93937 -9.92560 -9.92130 -9.91550 -9.91452 -9.91257 -9.90877 -9.89352 -9.89197 -9.89187 -9.88164 -9.87263 -0.98808 -0.95757 -0.94176 -0.87699 -0.83403 -0.78531 -0.75704 -0.71221 -0.70065 -0.68880 -0.66534 -0.64384 -0.61893 -0.59967 -0.57465 -0.56121 -0.55658 -0.55140 -0.52759 -0.51488 -0.49622 -0.48770 -0.48014 -0.44966 -0.44153 -0.41986 -0.40846 -0.40380 -0.39921 -0.38900 -0.38699 -0.38492 -0.38423 -0.37302 -0.36572 -0.35530 -0.35397 -0.34351 -0.33660 -0.33135 -0.32504 -0.31522 -0.31236 -0.30501 -0.29838 -0.29223 -0.29015 -0.28572 -0.28250 -0.27523 -0.24492 -0.23890 -0.23730 -0.22736 -0.21056 -0.20244 -0.09646 -0.05018 -0.04622 -0.03428 0.00513 0.01538 0.05432 0.07566 0.08276 0.08621 0.09249 0.09917 0.10891 0.11226 0.11607 0.12406 0.12627 0.13187 0.13965 0.14344 0.14690 0.15609 0.15909 0.16190 0.16584 0.16765 0.17426 0.17741 0.17994 0.18148 0.18766 0.19111 0.19407 0.20496 0.21059 0.21753 0.22265 0.22933 0.23111 0.23657 0.24615 0.24827 0.25383 0.26322 0.26579 0.26964 0.27276 0.27582 0.28797 0.29557 0.29745 0.29854 0.30449 0.31338 0.32015 0.32754 0.33150 0.33709 0.34282 0.34462 0.34784 0.35841 0.35977 0.37217 0.37330 0.37934 0.38160 0.39189 0.39783 0.39885 0.40374 0.41257 0.42194 0.42232 0.43288 0.44370 0.45088 0.45926 0.46060 0.47452 0.47801 0.48493 0.48763 0.50185 0.51086 0.51555 0.54013 0.54875 0.57043 0.58142 0.58427 0.58863 0.60708 0.61320 0.61926 0.62339 0.64795 0.65857 0.67691 0.68905 0.70285 0.71828 0.74873 0.75883 0.77198 0.78900 0.81046 0.81643 0.83995 0.84297 0.85895 0.87146 0.88150 0.89036 0.90198 0.91161 0.92629 0.94257 0.95517 0.97033 0.98293 0.99112 1.00605 1.01517 1.02153 1.03943 1.04232 1.05599 1.07273 1.09058 1.09798 1.11165 1.11509 1.12701 1.13900 1.16136 1.16646 1.17927 1.18573 1.20042 1.21015 1.23662 1.27142 1.28905 1.29385 1.37033 1.39657 1.42057 1.43584 1.44866 1.51658 1.58460 1.74790 1.76758 22.27894 22.38368 22.43652 22.49523 22.53791 22.54770 22.55389 22.57703 22.62028 22.62305 22.65665 22.66384 22.67323 22.68568 22.69087 22.76144 31.44175 31.49297 31.55604 41.56416 41.57855 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 O O N N N 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 H H H -0.222150 -0.190910 -0.428061 -0.043076 -0.452549 0.080213 -0.434561 -0.412904 -0.372741 0.129264 -0.015228 -0.357694 -0.733967 0.194574 -0.698426 0.449693 -0.446551 -0.312371 -0.198344 -0.221431 -0.249407 0.210412 0.247419 0.228599 0.222968 0.227992 0.209523 0.193352 0.199311 0.225137 0.244780 0.215590 0.320055 0.212836 0.212856 0.217164 0.302027 0.216135 0.335372 0.229802 0.232691 0.232606 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 O O N N N C C C C C C C C C C C C C C C C -0.222150 -0.190910 -0.108006 -0.043076 -0.150522 0.080213 0.023269 0.038663 0.064774 0.129264 -0.015228 0.034969 -0.048459 0.194574 -0.055571 0.449693 -0.230416 0.023001 0.031458 0.011260 -0.016801 0.00000 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