Gaussian 09 GINC-KIMIK2073 CBGUSER 000279661 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.14789999999994 0 1 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:43ONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5;s2s6;s3s5;s4s6;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16960.inp" -scrdir="/scratch/" chk=000279661.chk nprocshared=4 mem=3GB #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 000279661 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 16 14 14 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 31 8 9 12 10 13 14 11 15 16 7 8 10 17 7 9 11 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 1.4389 0.9757 1.4994 1.4994 1.493 1.5004 1.4948 1.4936 1.5004 1.4936 1.4948 1.5455 1.5418 1.5434 1.119 1.5455 1.5417 1.5434 1.119 1.1124 1.1145 1.1093 1.1093 1.1145 1.1135 1.1117 1.1117 1.1135 1.0996 1.1021 1.1021 1.0995 1.1018 1.1016 1.1033 1.1014 1.0993 1.0993 1.1014 1.1033 1.1016 1.1018 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 9 10 10 13 11 11 15 7 7 7 8 8 10 7 7 7 9 9 11 1 1 1 5 5 6 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 5 5 24 4 4 4 6 6 26 2 2 2 28 28 29 3 3 3 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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108.4153 114.977 108.921 108.877 108.414 108.3859 106.9769 109.0007 108.9277 115.0053 106.9245 108.4511 108.2351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 8 8 8 17 17 17 9 9 9 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 9 9 9 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 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 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 6 19 5 20 21 5 20 21 6 22 23 6 22 23 28 29 30 28 29 30 5 24 25 5 24 25 32 33 34 32 33 34 35 36 37 35 36 37 6 26 27 6 26 27 38 39 40 38 39 40 41 42 43 41 42 43 1 6 19 1 6 19 1 6 19 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 1 5 19 1 5 19 1 5 19 2 22 23 2 22 23 2 22 23 4 26 27 4 26 27 4 26 27 61.2226 -61.1924 -179.984 -63.3831 178.4042 60.2048 174.0563 55.8436 -62.3559 63.3862 -60.2021 -178.3997 -174.0534 62.3583 -55.8393 61.3359 -60.489 -176.8393 -61.3359 176.8392 60.4889 -166.5417 70.8664 -46.6957 71.3008 -51.2911 -168.8532 -60.2196 178.1151 61.7835 62.6742 -58.9911 -175.3227 -60.3463 -176.6692 61.4556 177.4922 61.1694 -60.7059 -71.2939 168.8611 51.2988 166.545 46.7 -70.8623 -61.4649 176.6611 60.339 60.6998 -61.1741 -177.4963 -61.7881 -178.1197 60.2147 175.3143 58.9827 -62.6829 -176.6395 -54.7386 71.0207 60.7921 -177.307 -51.5477 -58.5334 63.3675 -170.8731 58.2004 176.3259 -67.1138 179.8593 -62.0152 54.545 -60.3613 57.7642 174.3244 -175.4935 -50.3295 65.46 62.6293 -172.2066 -56.4172 -56.4427 68.7214 -175.4892 176.641 54.7408 -71.0196 -60.7917 177.3081 51.5476 58.5334 -63.3667 170.8728 -58.2055 67.1098 -176.3324 -179.8618 -54.5465 62.0113 60.3564 -174.3283 -57.7705 175.5047 -65.4484 50.3385 -62.6208 56.4262 172.2131 56.4545 175.5014 -68.7117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 11325 NPrTT= 55695 LenC2= 10314 LenP2D= 32873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.59D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00245 0.00363 0.00426 0.00437 0.00441 0.00453 0.00460 0.00461 0.00465 0.00565 0.00779 0.01178 0.01246 0.01938 0.02102 0.02163 0.02856 0.03828 0.03862 0.03953 0.04341 0.04365 0.04557 0.04632 0.04705 0.05147 0.05355 0.05413 0.05556 0.05897 0.06083 0.06821 0.06831 0.06842 0.06858 0.06891 0.06941 0.06957 0.07259 0.07270 0.07280 0.07286 0.08356 0.08923 0.08987 0.09342 0.09344 0.09658 0.10938 0.12880 0.12881 0.14404 0.14993 0.15184 0.15797 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16071 0.16205 0.16595 0.16844 0.17355 0.17463 0.17641 0.17709 0.18097 0.18880 0.19334 0.21972 0.24733 0.26115 0.26534 0.26867 0.27324 0.28219 0.28606 0.29148 0.31142 0.31517 0.31670 0.31948 0.32007 0.32132 0.32232 0.32241 0.32316 0.32333 0.32416 0.32428 0.32457 0.32672 0.32927 0.33054 0.33100 0.33119 0.33264 0.33318 0.33434 0.33452 0.33465 0.33485 0.33509 0.33525 0.33550 0.33717 0.33730 0.33733 0.33761 0.33819 0.34055 0.36248 0.40765 0.51671 RFO step: Lambda=-3.11577720D-07. 1 2 3 0.00150466 0.00000120 0.00000000 0.00000063 0.00000020 0.00000020 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 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 2.80571 1.87565 2.79445 2.79444 2.78807 2.80964 2.79249 2.79187 2.80961 2.79187 2.79251 2.92634 2.91900 2.91997 2.09909 2.92632 2.91919 2.91997 2.09909 2.09417 2.08612 2.12649 2.12650 2.08612 2.11374 2.09524 2.09524 2.11375 2.11712 2.08762 2.08762 2.11725 2.08830 2.08733 2.08540 2.08754 2.11826 2.11826 2.08753 2.08543 2.08733 2.08829 2.11725 1.87804 1.93437 1.96110 1.96109 1.94828 1.97016 1.94424 1.97009 1.94825 1.94434 1.92830 1.93761 1.86617 1.93834 1.86915 1.92168 1.92839 1.93758 1.86606 1.93829 1.86921 1.92172 1.94097 1.94098 1.79509 1.94675 1.91716 1.91717 1.94009 1.91656 1.94278 1.89839 1.89681 1.86724 1.94016 1.94277 1.91658 1.89676 1.89837 1.86723 1.97853 1.95148 1.87278 1.90019 1.89063 1.86576 1.97862 1.87283 1.95139 1.89058 1.90018 1.86577 1.97723 1.91517 1.91513 1.88277 1.88276 1.88842 1.98001 1.91421 1.91470 1.88250 1.88369 1.88618 1.92907 1.91018 1.97241 1.87819 1.88548 1.88567 1.97237 1.91017 1.92912 1.88568 1.88549 1.87816 1.91469 1.91421 1.98006 1.88617 1.88367 1.88249 1.09061 -1.09040 -3.14149 -1.06507 3.11659 1.05216 3.00792 0.90640 -1.15804 1.06481 -1.05239 -3.11682 -3.00817 1.15781 -0.90662 1.09767 -1.00759 -3.08030 -1.09808 3.07985 1.00713 -2.85715 1.27001 -0.77051 1.22007 -0.93596 -2.97647 -1.10181 3.07529 1.00616 1.11826 -0.98783 -3.05696 -1.06243 -3.12800 1.05298 3.01264 0.94707 -1.15514 -1.21994 2.97657 0.93607 2.85723 0.77056 -1.26994 -1.05211 3.12888 1.06333 1.15599 -0.94620 -3.01176 -1.00635 -3.07547 1.10161 3.05681 0.98770 -1.11841 -3.07179 -0.89402 1.23595 1.05292 -3.05249 -0.92253 -1.04355 1.13422 -3.01900 0.97463 3.08686 -1.16930 3.13268 -1.03828 0.98875 -1.05176 1.06047 3.08750 -3.06842 -0.88454 1.13836 1.06204 -3.03726 -1.01436 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-0.00037 -0.00027 -0.00059 -0.00053 -0.00044 -0.00075 0.00056 0.00081 0.00065 0.00046 0.00070 0.00054 0.00050 0.00074 0.00058 -0.00010 0.00016 0.00010 0.00020 0.00047 0.00041 0.00003 0.00030 0.00024 0.00112 0.00123 0.00088 0.00085 0.00095 0.00061 0.00102 0.00113 0.00078 2.80540 1.87549 2.79438 2.79437 2.78784 2.80977 2.79241 2.79178 2.80976 2.79179 2.79241 2.92621 2.91897 2.92019 2.09896 2.92619 2.91915 2.92019 2.09894 2.09417 2.08606 2.12620 2.12621 2.08606 2.11377 2.09526 2.09525 2.11379 2.11697 2.08775 2.08775 2.11716 2.08842 2.08742 2.08540 2.08770 2.11815 2.11815 2.08770 2.08542 2.08743 2.08841 2.11716 1.87787 1.93482 1.96147 1.96145 1.94835 1.97061 1.94400 1.97061 1.94827 1.94404 1.92814 1.93739 1.86635 1.93848 1.86920 1.92171 1.92822 1.93736 1.86623 1.93842 1.86926 1.92177 1.94087 1.94089 1.79515 1.94667 1.91727 1.91727 1.93982 1.91653 1.94309 1.89840 1.89691 1.86713 1.93989 1.94307 1.91654 1.89686 1.89839 1.86712 1.97886 1.95150 1.87283 1.89998 1.89056 1.86562 1.97902 1.87279 1.95145 1.89044 1.90001 1.86563 1.97751 1.91507 1.91503 1.88286 1.88285 1.88816 1.97986 1.91432 1.91472 1.88264 1.88382 1.88593 1.92895 1.91022 1.97244 1.87798 1.88559 1.88581 1.97241 1.91020 1.92902 1.88581 1.88562 1.87793 1.91470 1.91432 1.97990 1.88593 1.88380 1.88264 1.09048 -1.09030 -3.14151 -1.06495 3.11690 1.05243 3.00692 0.90559 -1.15889 1.06469 -1.05267 -3.11712 -3.00717 1.15866 -0.90580 1.09826 -1.00721 -3.07948 -1.09868 3.07903 1.00676 -2.85842 1.26875 -0.77163 1.21870 -0.93731 -2.97769 -1.10114 3.07581 1.00690 1.11939 -0.98685 -3.05575 -1.06130 -3.12656 1.05419 3.01350 0.94824 -1.15420 -1.21941 2.97706 0.93673 2.85773 0.77102 -1.26932 -1.05306 3.12772 1.06249 1.15523 -0.94717 -3.01240 -1.00706 -3.07595 1.10097 3.05563 0.98674 -1.11953 -3.07236 -0.89483 1.23529 1.05243 -3.05322 -0.92309 -1.04405 1.13348 -3.01958 0.97474 3.08676 -1.16946 3.13250 -1.03867 0.98830 -1.05179 1.06023 3.08719 -3.06905 -0.88507 1.13751 1.06168 -3.03753 -1.01495 -1.00580 1.17818 -3.08242 3.07212 0.89460 -1.23553 -1.05272 3.05295 0.92282 1.04376 -1.13376 3.01930 -0.97427 1.16992 -3.08634 -3.13201 -0.98782 1.03910 1.05220 -3.08679 -1.05987 3.06925 -1.13734 0.88520 -1.06143 1.01517 3.03771 1.00612 3.08272 -1.17793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000025 0.005473 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.803220e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 31 8 9 12 10 13 14 11 15 16 7 8 10 17 7 9 11 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 1.4847 0.9926 1.4788 1.4788 1.4754 1.4868 1.4777 1.4774 1.4868 1.4774 1.4777 1.5486 1.5447 1.5452 1.1108 1.5485 1.5448 1.5452 1.1108 1.1082 1.1039 1.1253 1.1253 1.1039 1.1185 1.1088 1.1088 1.1185 1.1203 1.1047 1.1047 1.1204 1.1051 1.1046 1.1035 1.1047 1.1209 1.1209 1.1047 1.1036 1.1046 1.1051 1.1204 -DE/DX = -0.0001|-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|-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 = -0.0001|-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 = 0.0 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 7 8 8 9 10 10 13 11 11 15 7 7 7 8 8 10 7 7 7 9 9 11 1 1 1 5 5 6 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 5 5 24 4 4 4 6 6 26 2 2 2 28 28 29 3 3 3 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 1 2 2 2 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 31 9 12 12 13 14 14 15 16 16 8 10 17 10 17 17 9 11 18 11 18 18 5 6 19 6 19 19 5 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 107.6039 110.831 112.363 112.3623 111.628 112.8819 111.3968 112.8776 111.6263 111.4023 110.4835 111.0167 106.9238 111.0586 107.0945 110.1042 110.4885 111.0149 106.9176 111.0558 107.0979 110.1066 111.2094 111.2097 102.8511 111.5404 109.8453 109.8456 111.1591 109.8107 111.3133 108.7698 108.6791 106.9848 111.1629 111.3126 109.8118 108.6764 108.7685 106.9842 113.3613 111.8118 107.3023 108.8731 108.3253 106.9002 113.3666 107.3052 111.8063 108.3225 108.8724 106.9008 113.2871 109.7313 109.7291 107.8748 107.8741 108.1985 113.4463 109.6764 109.7044 107.8592 107.9273 108.0699 110.5276 109.4453 113.0105 107.6126 108.0298 108.0407 113.0084 109.4449 110.5302 108.0413 108.0309 107.6108 109.7038 109.676 113.449 108.0696 107.9261 107.8588 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 31 31 31 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 8 8 8 17 17 17 9 9 9 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 9 9 9 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 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 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 5 6 19 5 20 21 5 20 21 6 22 23 6 22 23 28 29 30 28 29 30 5 24 25 5 24 25 32 33 34 32 33 34 35 36 37 35 36 37 6 26 27 6 26 27 38 39 40 38 39 40 41 42 43 41 42 43 1 6 19 1 6 19 1 6 19 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 1 5 19 1 5 19 1 5 19 2 22 23 2 22 23 2 22 23 4 26 27 4 26 27 4 26 62.4875 -62.4754 -179.9942 -61.024 178.5675 60.2842 172.3412 51.9327 -66.3506 61.0092 -60.2978 -178.5807 -172.3556 66.3374 -51.9455 62.8918 -57.7305 -176.4884 -62.9154 176.4623 57.7044 -163.7026 72.766 -44.1467 69.9049 -53.6265 -170.5392 -63.1288 176.2011 57.6485 64.0715 -56.5986 -175.1512 -60.8726 -179.2209 60.3314 172.6116 54.2632 -66.1844 -69.8976 170.5449 53.6327 163.7073 44.1498 -72.7624 -60.2814 179.2718 60.9244 66.2333 -54.2135 -172.561 -57.6599 -176.2115 63.1174 175.1425 56.5909 -64.0802 -176.0006 -51.2236 70.8145 60.3279 -174.895 -52.8569 -59.7909 64.9862 -172.9758 55.8422 176.8638 -66.9958 179.4894 -59.489 56.6514 -60.2612 60.7604 176.9007 -175.8074 -50.6803 65.2234 60.8506 -174.0222 -58.1186 -57.5973 67.5299 -176.5665 175.9873 51.2104 -70.8275 -60.3425 174.8806 52.8427 59.7745 -65.0024 172.9596 -55.8157 67.0221 -176.8404 -179.4623 -56.6245 59.513 60.2849 -176.8773 -60.7398 175.7908 -65.2349 50.6676 -60.8639 58.1103 174.0129 57.5879 176.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:43ONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5;s2s6;s3s5;s4s6;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.209495 0.000000 4.270655 4.372408 0.000000 4.270745 4.372348 7.545453 0.000000 2.445422 2.475136 2.501570 5.046159 0.000000 2.445439 2.475118 5.046145 2.501583 2.545343 0.000000 1.438854 2.913929 3.856746 3.856748 1.545452 1.545451 0.000000 3.797164 1.499358 3.013801 5.261888 1.541761 2.941613 2.529186 0.000000 3.797144 1.499357 5.261904 3.013731 2.941594 1.541745 2.529148 2.465692 0.000000 2.925512 3.853889 1.500433 6.351063 1.543411 3.902488 2.524730 2.545281 4.350117 0.000000 2.925496 3.853875 6.351031 1.500443 3.902465 1.543403 2.524699 4.350142 2.545274 5.047342 0.000000 5.675298 1.493016 5.266869 5.266768 3.807693 3.807676 4.327774 2.457647 2.457652 5.000044 5.000037 0.000000 5.251188 5.708219 1.494816 8.780946 3.811805 6.307641 4.973598 4.259728 6.527725 2.453724 7.490227 6.490923 0.000000 4.530333 4.871247 1.493633 7.864534 3.067469 5.433319 4.406013 3.803974 5.826880 2.471199 6.781400 5.840829 2.448050 0.000000 4.530626 4.871022 7.864557 1.493647 5.433372 3.067452 4.406109 5.826790 3.803768 6.781539 2.471246 5.840494 9.186772 7.901462 0.000000 5.251216 5.708229 8.780946 1.494826 6.307651 3.811836 4.973586 6.527759 4.259741 7.490240 2.453752 6.490921 9.922602 9.186699 2.448089 0.000000 2.683665 2.699861 2.718643 5.196152 1.118960 2.804754 2.179918 2.166965 3.332173 2.183967 4.229197 4.046958 4.160772 2.697622 5.273637 6.564947 0.000000 2.683682 2.699826 5.196077 2.718756 2.804742 1.118951 2.179909 3.332153 2.166970 4.229210 2.183960 4.046925 6.564890 5.273542 2.697676 4.160864 2.598688 0.000000 1.989826 3.450711 4.165531 4.165434 2.215868 2.215842 1.112417 2.895629 2.895550 2.731571 2.731501 4.685241 5.036125 4.998816 4.998850 5.036020 3.119562 3.119534 0.000000 4.606101 2.133941 2.657209 6.255933 2.172698 3.942213 3.489680 1.114468 3.424021 2.791884 5.408445 2.656221 3.890388 3.355260 6.696686 7.570810 2.467395 4.139462 3.903673 0.000000 4.166079 2.191597 3.336313 5.556336 2.192544 3.386322 2.839951 1.109323 2.771634 2.758262 4.562291 2.781054 4.286326 4.442853 6.357000 6.658447 3.097626 4.049035 2.764484 1.781971 0.000000 4.166017 2.191611 5.556342 3.336215 3.386259 2.192532 2.839874 2.771629 1.109326 4.562206 2.758270 2.781096 6.658387 6.357061 4.442666 4.286328 4.049019 3.097631 2.764349 3.781297 2.616442 0.000000 4.606116 2.133952 6.255977 2.657107 3.942233 2.172696 3.489661 3.424028 1.114469 5.408452 2.791861 2.656207 7.570797 6.696842 3.354951 3.890378 4.139546 2.467464 3.903580 4.251101 3.781278 1.781946 0.000000 2.482849 4.643998 2.194659 6.457744 2.176116 4.144669 2.672973 3.497806 4.928268 1.113503 5.090517 5.918710 2.845460 2.714876 6.782220 7.523477 2.565239 4.391357 2.896705 3.827000 3.745684 5.178794 5.952071 0.000000 3.372371 4.141483 2.127684 6.551341 2.182363 4.208823 2.805884 2.757754 4.488994 1.111745 5.188282 5.137188 2.572088 3.412232 7.200611 7.556737 3.103450 4.780613 2.558547 3.115884 2.504289 4.425397 5.598133 1.780190 0.000000 3.372175 4.141508 6.551233 2.127698 4.208705 2.182333 2.805723 4.489002 2.757798 5.188141 1.111741 5.137262 7.556619 7.200392 3.412285 2.572161 4.780521 3.103430 2.558310 5.598132 4.425467 2.504356 3.115939 5.295361 5.088137 0.000000 2.482862 4.643977 6.457714 2.194692 4.144665 2.176102 2.672992 4.928316 3.497799 5.090571 1.113509 5.918698 7.523512 6.781986 2.715013 2.845481 4.391315 2.565158 2.896751 5.952070 5.178941 3.745722 3.826964 4.888462 5.295621 1.780179 0.000000 6.064036 2.196880 5.588726 5.588617 4.238475 4.238475 4.642359 2.789362 2.789368 5.259521 5.259543 1.099622 6.649568 6.392928 6.392609 6.649573 4.716431 4.716415 4.743359 3.067179 2.660272 2.660321 3.067141 6.224026 5.161304 5.161415 6.224066 0.000000 6.200388 2.123773 5.046786 6.231945 4.070711 4.591303 4.917237 2.692975 3.408902 5.101930 5.913701 1.102093 6.238163 5.518749 6.667165 7.516280 4.168061 4.687907 5.345625 2.412117 3.127586 3.797057 3.653759 6.081748 5.323691 6.112050 6.756337 1.785339 0.000000 6.200387 2.123776 6.232039 5.046663 4.591326 4.070683 4.917229 3.408901 2.692984 5.913716 5.101905 1.102093 7.516283 6.667497 5.518328 6.238148 4.687958 4.168032 5.345599 3.653764 3.797021 3.127635 2.412108 6.756364 6.111993 5.323776 6.081700 1.785337 1.771703 0.000000 0.975661 4.319937 4.394319 4.394057 2.653053 2.652845 2.007789 4.052154 4.052008 3.264846 3.264467 5.812937 5.489608 4.330478 4.330393 5.489250 2.465334 2.465110 2.839432 4.736579 4.638475 4.638303 4.736421 2.788806 3.954626 3.954159 2.788346 6.360029 6.255613 6.255553 0.000000 5.206248 6.422610 2.198399 9.069869 4.261987 6.654636 5.218494 5.001825 7.093677 2.775060 7.713317 7.347961 1.099538 2.789685 9.426920 10.150461 4.564900 6.892413 5.251403 4.777278 5.043005 7.230527 8.151431 2.725801 2.921519 7.794044 7.589092 7.529551 7.172680 8.344336 5.437698 0.000000 6.216530 6.275096 2.125285 9.643305 4.607311 7.146574 5.902160 4.877988 7.259949 3.406943 8.413759 6.906122 1.101788 2.670833 9.989223 10.842716 4.807118 7.319839 6.039509 4.281339 4.967505 7.440142 8.256961 3.838718 3.597548 8.520815 8.488641 7.096081 6.485105 7.926612 6.361409 1.783566 0.000000 5.505702 5.736878 2.126070 8.816929 4.028762 6.397668 5.060482 4.239557 6.473008 2.699296 7.500931 6.397617 1.101568 3.399866 9.393212 9.874144 4.624079 6.826339 4.900577 3.962492 3.981397 6.421848 7.546664 3.239696 2.345606 7.407759 7.611332 6.372330 6.213309 7.469744 5.910796 1.785814 1.770321 0.000000 4.224592 4.196234 2.124737 7.146952 2.699892 4.795504 4.025896 3.408389 5.180076 2.708138 6.203330 5.211997 3.401704 1.103320 7.069544 8.532615 1.992272 4.472782 4.810067 3.012111 4.265390 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6.103764 5.309139 6.077979 1.798693 1.789724 0.000000 0.992552 4.364499 4.471576 4.471389 2.686446 2.686349 2.020128 4.077463 4.077451 3.329575 3.329616 5.838266 5.579965 4.461190 4.460615 5.579833 2.473195 2.472841 2.869358 4.759763 4.653406 4.653596 4.759573 2.865119 4.002567 4.002774 2.865231 6.402628 6.277510 6.277475 0.000000 5.284324 6.442678 2.180936 9.145095 4.290146 6.700600 5.256554 5.020927 7.099494 2.791233 7.777286 7.351435 1.120401 2.788584 9.586364 10.197193 4.626852 6.942750 5.264715 4.778925 5.046602 7.178324 8.160890 2.735647 2.925594 7.808065 7.696706 7.517374 7.167601 8.360055 5.540142 0.000000 6.302429 6.268678 2.122394 9.698510 4.628804 7.176734 5.928944 4.873088 7.235338 3.407720 8.452340 6.872571 1.105081 2.665592 10.130175 10.856246 4.878107 7.363350 6.024956 4.266132 4.945302 7.351365 8.239286 3.844817 3.574354 8.501556 8.575893 7.033844 6.446070 7.910432 6.465520 1.798867 0.000000 5.539025 5.707921 2.122359 8.798294 4.019733 6.375378 5.046353 4.230540 6.417455 2.684131 7.477269 6.370917 1.104567 3.395901 9.449217 9.806655 4.652535 6.812679 4.845815 3.953867 3.948819 6.299234 7.488892 3.222807 2.302874 7.330797 7.630348 6.319699 6.195246 7.449495 5.961689 1.799230 1.788434 0.000000 4.409440 4.267918 2.131644 7.361557 2.791356 4.946418 4.144327 3.432164 5.256919 2.744442 6.379750 5.213850 3.399706 1.103545 7.360004 8.730412 2.144692 4.633093 4.892125 2.989079 4.290186 5.899714 6.039515 3.064211 3.771478 6.870986 6.478383 5.908972 4.876813 5.953019 4.059824 3.822240 3.647461 4.230272 0.000000 5.752793 5.598633 2.118877 8.991929 4.080657 6.503889 5.507706 4.516040 6.692011 3.418643 7.918633 6.322399 2.643600 1.104678 9.092117 10.317263 3.757480 6.329324 6.033753 3.818331 5.113922 7.167925 7.546089 3.741224 4.208603 8.273394 8.006687 6.853931 5.802744 7.183225 5.546414 3.078318 2.386926 3.641481 1.782092 0.000000 4.496936 5.662026 2.175752 8.247649 3.574997 5.834206 4.675115 4.590054 6.425094 2.785713 7.074146 6.728564 2.799384 1.120937 8.291897 9.500799 3.212688 5.640964 5.238080 4.297671 5.191830 6.918394 7.319881 2.560794 3.733544 7.482723 6.934615 7.282151 6.479832 7.539617 4.250913 2.683591 3.132300 3.816530 1.800013 1.801050 0.000000 4.495521 5.661812 8.246522 2.175727 5.833202 3.574199 4.673976 6.424415 4.589673 7.072903 2.785207 6.728659 9.499602 8.291004 1.120937 2.799854 5.640050 3.211791 5.236939 7.319449 6.917337 5.191238 4.297617 6.933177 7.481495 3.733238 2.560113 7.282301 7.539608 6.480154 4.249348 9.647090 10.358895 9.691809 7.568848 9.294017 8.300415 0.000000 5.752405 5.599883 8.992226 2.118868 6.504248 4.080931 5.507743 6.692838 4.516813 7.918802 3.418580 6.324036 10.317516 9.092504 1.104674 2.643320 6.329667 3.757797 6.033715 7.547243 7.168352 5.114269 3.819386 8.006548 8.273648 4.208573 3.740870 6.855611 7.184807 5.804553 5.545881 10.635370 11.107233 10.442924 8.271248 10.017050 9.295169 1.801054 0.000000 4.409752 4.268509 7.361911 2.131690 4.946846 2.791692 4.144676 5.257455 3.432350 6.380104 2.744806 5.214443 8.730777 7.360463 1.103564 3.399763 4.633489 2.145096 4.892425 6.040312 5.899912 4.290132 2.989001 6.478614 6.871410 3.771748 3.064810 5.909600 5.953567 4.877331 4.060003 9.055013 9.476864 8.954240 6.512660 8.271240 7.570225 1.800040 1.782084 0.000000 5.539286 5.708019 8.798324 2.122362 6.375438 4.019819 5.046471 6.417285 4.230640 7.477465 2.684180 6.370991 9.806794 9.449434 3.395957 1.104569 6.812740 4.652605 4.845906 7.488751 6.298635 3.948526 3.954271 7.630757 7.331029 2.302995 3.222814 6.319852 7.449572 6.195156 5.961807 10.108349 10.748693 9.562945 8.953905 10.442678 9.693108 3.816908 3.641267 4.230273 0.000000 6.302330 6.269184 9.698544 2.122395 7.176820 4.628890 5.928947 7.235509 4.873416 8.452436 3.407692 6.873265 10.856340 10.130330 2.665637 1.105077 7.363396 4.878161 6.024937 8.239597 7.351148 4.945241 4.266791 8.575980 8.501738 3.574418 3.844631 7.034678 7.911070 6.446724 6.465261 11.170120 11.747036 10.748725 9.476521 11.106931 10.360028 3.132897 2.386598 3.647264 1.788429 0.000000 5.284151 6.442873 9.144883 2.180981 6.700455 4.290110 5.256330 7.099262 5.021031 7.777058 2.791152 7.351713 10.196950 9.586514 2.788804 1.120402 6.942792 4.626897 5.264288 8.160800 7.177542 5.046263 4.779392 7.696579 7.807702 2.925506 2.735434 7.517635 8.360326 7.167900 5.539968 10.345811 11.169846 10.107846 9.054622 10.635211 9.648305 2.684292 3.077946 3.822619 1.799220 1.798860 0.000000 0.8824048 0.2444124 0.2110715 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= 208 208 209 209 209 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11325 NPrTT= 55695 LenC2= 10281 LenP2D= 32764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -711.597692498630 -711.703522986045 -0.105830487415 -711.915717873920 -0.212194887876 -711.917059764068 -0.001341890148 -711.922164795562 -0.005105031494 -711.922197225913 -0.000032430351 -711.922205831781 -0.000008605868 -711.921714749837 0.000491081944 -711.921715066751 -0.000000316914 -711.921715172995 -0.000000106244 -711.921715268385 -0.000000095390 -711.921715269828 -0.000000001442 -711.921715270028 -0.000000000200 -711.921715270019 0.000000000008 -711.921715270 14 7.084032540786e+02 -4.121962597561e+03 1.469284976758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 402653184 MDV= 137868078 LenX= 137868078 LenY= 137821841 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54183821e-05 -1.81736000e-01 1.75992769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 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 1 1 1 1 1 1 0.000094096 -0.030869093 -0.004891692 0.000013166 0.006112757 -0.019050898 0.005541576 -0.017487013 -0.000478868 -0.005444961 -0.017519905 -0.000484553 0.003151708 -0.001065493 -0.010072283 -0.003108618 -0.001122662 -0.010086627 -0.000047660 0.012253749 0.006951351 0.000955793 0.005850649 0.020406031 -0.001046588 0.005875344 0.020394725 0.002110120 0.008085283 0.001669420 -0.002169502 0.008076155 0.001663171 -0.000009387 -0.004560187 0.016971114 -0.003536359 0.016691246 0.000531889 -0.003377593 0.016490267 -0.005701499 0.003304700 0.016504373 -0.005701362 0.003456910 0.016710908 0.000538538 -0.004221640 -0.000012727 -0.006786070 0.004247074 0.000009546 -0.006761741 -0.000020602 0.007401713 0.001851956 -0.004687858 -0.003022963 -0.002118318 -0.003017466 -0.000918533 -0.006924393 0.003042949 -0.000903174 -0.006912245 0.004709381 -0.002998632 -0.002100404 0.002452717 -0.001669282 0.002091158 0.000611393 0.002128854 0.002097552 -0.000633894 0.002126011 0.002095394 -0.002458656 -0.001681986 0.002083478 0.000017931 -0.000718578 -0.010818874 0.002422839 0.000723712 -0.000240750 -0.002427432 0.000708952 -0.000248139 -0.000029015 0.003402605 0.012992971 -0.000499542 -0.010753629 0.002344809 0.002261042 0.000493214 0.001560224 -0.001083568 -0.000516058 -0.002382714 0.000951748 -0.000467642 0.001556460 0.002424957 0.000553236 0.000327111 0.000592980 -0.011599461 0.000119847 -0.000535144 -0.011601994 0.000121298 -0.002427913 0.000538769 0.000316371 -0.000952374 -0.000471965 0.001549256 0.001092675 -0.000510780 -0.002377775 -0.002264444 0.000483720 0.001556812 0.000544464 -0.010749305 0.002348270 0.030869093 0.007008758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.930319428138 -711.930369834108 -0.000050405970 -711.930369468828 0.000000365280 -711.930165215424 0.000204253404 -711.930165555769 -0.000000340345 -711.930165537354 0.000000018416 -711.930165623261 -0.000000085907 -711.930165624676 -0.000000001415 -711.930165624748 -0.000000000072 -711.930165624796 -0.000000000047 -711.930165625 10 7.082598128038e+02 -4.111790219118e+03 1.464183897079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 402653184 MDV= 137868078 LenX= 137868078 LenY= 137821841 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752995 -13.983901 -13.983899 -13.978624 -9.943056 -9.908881 -9.908875 -9.905238 -9.905233 -9.905175 -9.905170 -9.904768 -9.904751 -9.901734 -9.895743 -9.895730 -0.919659 -0.835358 -0.829131 -0.826202 -0.720590 -0.697230 -0.631021 -0.630921 -0.624955 -0.617059 -0.609094 -0.556069 -0.543359 -0.519126 -0.502333 -0.496676 -0.444831 -0.428407 -0.423288 -0.415259 -0.407905 -0.398759 -0.395665 -0.391050 -0.389233 -0.386409 -0.362763 -0.356645 -0.346072 -0.342663 -0.340360 -0.339380 -0.328445 -0.325647 -0.318538 -0.317870 -0.314474 -0.309991 -0.304301 -0.303173 -0.281455 -0.280025 -0.275725 -0.255835 -0.212812 -0.155927 -0.155242 -0.153764 0.042316 0.073879 0.077755 0.079709 0.095737 0.100295 0.104817 0.110215 0.111467 0.116648 0.127110 0.129365 0.130991 0.136898 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|43 H 1S|2S 1.13238 0.85944 0.94735 0.91727 1.35193 1.06802 1.00999 0.54660 0.37562 0.22592 1.15939 0.83089 0.83086 0.74582 0.90104 0.89769 1.21547 0.02615 0.04023 0.39452 1.15940 0.83092 0.83186 0.73952 0.89495 1.21023 0.90109 0.07087 0.41085 0.03478 1.15940 0.83092 0.83185 0.73953 0.89467 1.21059 0.90101 0.07071 0.41111 0.03465 1.17431 0.81395 0.72291 0.57132 0.86104 0.86460 0.89983 0.02734 0.00190 0.13544 1.17431 0.81395 0.72291 0.57137 0.86100 0.86459 0.89986 0.02761 0.00190 0.13526 1.17448 0.81394 0.73531 0.59160 0.89984 0.72995 0.89986 0.05019 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-3.0718 5.6334 -8.2420 2.6086 0.0402 0.0104 -3.0718 1.0540 27.7529 -11.0979 0.2174 -16.0690 4.2022 0.3780 -9.4893 2.0950 0.0098 -5161.3297 -1351.4757 -497.6368 -4.2275 -3.5044 -5.5339 26.4575 -3.4678 35.3192 -1158.1170 -969.1247 -304.3927 34.1738 -1.1066 -1.6191 0 -711.9301656 8.133E-9 2.978E-5 4.1882642,-6.1276983,1.9394341,0.0298817,0.0077453,-2.2838107 C01 [X(C12H27N3O1)] -0.0004377 0.0257892 0.1935493 @ 0.000000019 0.000089669 -0.000016693 -0.000000079 0.000008322 -0.000058445 -0.000007569 -0.000048906 0.000020878 0.000006494 -0.000043330 0.000020401 -0.000078781 0.000017835 0.000075089 0.000080037 0.000018995 0.000072346 0.000000598 -0.000062829 -0.000005620 0.000005669 0.000016072 -0.000043912 -0.000005639 0.000013491 -0.000043475 -0.000002153 0.000019206 -0.000043082 0.000002986 0.000015496 -0.000038478 0.000000099 -0.000091824 -0.000053979 0.000001853 -0.000037737 0.000047712 0.000029367 -0.000042310 -0.000015854 -0.000032659 -0.000042850 -0.000014634 0.000001459 -0.000036637 0.000051609 -0.000000880 -0.000000717 -0.000033550 0.000004188 -0.000001722 -0.000038525 -0.000000062 0.000003407 -0.000005951 -0.000023663 -0.000019680 -0.000011068 0.000007560 0.000002485 0.000066172 -0.000007331 0.000002577 0.000066599 0.000023168 -0.000017617 -0.000009850 -0.000005473 -0.000016313 0.000001562 -0.000014864 -0.000000195 0.000002994 0.000013195 0.000002039 0.000003765 0.000006199 -0.000017685 0.000002067 0.000000114 0.000000456 0.000029781 0.000019496 0.000014690 0.000034856 -0.000019527 0.000014934 0.000035107 0.000000284 0.000023932 -0.000042727 -0.000025306 0.000004829 0.000012038 0.000029399 0.000022533 -0.000009369 0.000007103 0.000027089 -0.000017941 0.000011000 0.000007468 -0.000014912 0.000029535 0.000039227 0.000020120 -0.000002230 0.000006307 -0.000019707 0.000002111 0.000006243 -0.000018409 -0.000030165 0.000039034 0.000020364 -0.000016348 0.000007562 -0.000014855 -0.000005951 0.000027648 -0.000017606 -0.000029297 0.000023389 -0.000008141 0.000026041 0.000005416 0.000013323 202.14789999999994 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:43ONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5;s2s6;s3s5;s4s6;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000279661 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:43ONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5;s2s6;s3s5;s4s6;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17547.inp" -scrdir="/scratch/" chk=000279661-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279661 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 16 14 14 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 (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| 0.000458 0.000066 0.041408 0.015216 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.986898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.4162923182 214 492 214 64 64 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 43 43 43 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 0 202.14789999999994 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:43ONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5;s2s6;s3s5;s4s6;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289603 0.000000 4.344933 4.408394 0.000000 4.344881 4.408774 7.623785 0.000000 2.503192 2.494339 2.533792 5.093358 0.000000 2.503187 2.494477 5.093301 2.533853 2.560637 0.000000 1.484718 2.936979 3.889057 3.889048 1.548551 1.548540 0.000000 3.860406 1.478760 3.042873 5.274784 1.544668 2.936147 2.541281 0.000000 3.860539 1.478755 5.274690 3.043094 2.936172 1.544769 2.541432 2.434893 0.000000 2.998085 3.859315 1.486800 6.406296 1.545182 3.928055 2.549881 2.547321 4.346409 0.000000 2.998194 3.859386 6.406239 1.486781 3.928029 1.545182 2.549846 4.346215 2.547361 5.093234 0.000000 5.748164 1.475381 5.287188 5.287661 3.818446 3.818586 4.353150 2.454315 2.454301 4.998520 4.998584 0.000000 5.324612 5.701014 1.477722 8.825060 3.825097 6.329014 4.993603 4.256187 6.503278 2.452310 7.522300 6.466495 0.000000 4.649603 4.912687 1.477392 8.010852 3.112586 5.523514 4.466998 3.810645 5.858249 2.470116 6.893210 5.835909 2.441169 0.000000 4.649173 4.913188 8.010706 1.477392 5.523443 3.112515 4.466767 5.858430 3.810834 6.893009 2.470038 5.836620 9.310906 8.131117 0.000000 5.324588 5.701303 8.825013 1.477733 6.329018 3.825139 4.993564 6.503229 4.256375 7.522321 2.452279 6.466872 9.929135 9.311069 2.441258 0.000000 2.714485 2.712982 2.785354 5.244331 1.110790 2.804532 2.152513 2.151412 3.306659 2.191204 4.241750 4.037619 4.214637 2.797137 5.374177 6.593832 0.000000 2.714250 2.713384 5.244292 2.785407 2.804575 1.110788 2.152420 3.306921 2.151542 4.241682 2.191233 4.038052 6.593791 5.374241 2.797055 4.214686 2.589850 0.000000 2.040681 3.427526 4.161985 4.161938 2.188893 2.188886 1.108189 2.875189 2.875453 2.737962 2.737813 4.679751 5.020645 5.025082 5.024814 5.020529 3.077119 3.077039 0.000000 4.659911 2.124123 2.676661 6.277985 2.168411 3.941204 3.490991 1.103927 3.393719 2.769273 5.404772 2.649785 3.873756 3.336973 6.747678 7.550173 2.468284 4.128979 3.867764 0.000000 4.207723 2.159318 3.354481 5.518258 2.183039 3.348698 2.831906 1.125291 2.719993 2.752930 4.516926 2.794856 4.265198 4.443158 6.341791 6.572256 3.082838 4.003329 2.714100 1.791841 0.000000 4.208073 2.159311 5.518553 3.354340 3.349011 2.183096 2.832272 2.720095 1.125298 4.517556 2.752705 2.794726 6.572751 6.341988 4.443034 4.264978 4.003352 3.082914 2.714637 3.723328 2.518530 0.000000 4.659960 2.124131 6.277745 2.677119 3.941113 2.168482 3.491085 3.393730 1.103925 5.404852 2.769485 2.649880 7.550109 6.747243 3.337320 3.874272 4.128503 2.468263 3.868062 4.229638 3.723324 1.791838 0.000000 2.554542 4.666142 2.167383 6.544915 2.181025 4.191265 2.708164 3.506361 4.947370 1.118541 5.170189 5.929343 2.847496 2.718347 6.932719 7.601270 2.569634 4.422439 2.930541 3.808730 3.746650 5.161343 5.972141 0.000000 3.425635 4.122057 2.102493 6.560315 2.166619 4.202961 2.814342 2.753142 4.462622 1.108754 5.198812 5.127728 2.548735 3.395995 7.260708 7.535912 3.092908 4.762815 2.549993 3.087491 2.485715 4.351887 5.564154 1.789282 0.000000 3.425946 4.121845 6.560197 2.102514 4.202858 2.166581 2.814360 4.462145 2.753038 5.198857 1.108753 5.127443 7.535883 7.260851 3.395972 2.548760 4.762795 3.092899 2.549925 5.563704 4.350941 2.485321 3.087652 5.342515 5.065259 0.000000 2.554578 4.666239 6.544855 2.167303 4.191218 2.181022 2.708018 4.947146 3.506417 5.170053 1.118548 5.929433 7.601168 6.933083 2.718208 2.847355 4.422666 2.569700 2.930138 5.972073 5.160607 3.746458 3.808938 5.002520 5.342167 1.789295 0.000000 6.148724 2.176883 5.597090 5.597643 4.253646 4.253826 4.679466 2.793133 2.793303 5.258683 5.258755 1.120332 6.603490 6.378336 6.379098 6.603940 4.715921 4.716357 4.745345 3.057090 2.668040 2.668081 3.057538 6.239756 5.148874 5.148587 6.239783 0.000000 6.269362 2.120775 5.061598 6.266501 4.079065 4.606789 4.938733 2.691804 3.406302 5.090905 5.918886 1.104721 6.209335 5.492393 6.687861 7.505389 4.162209 4.686440 5.335752 2.411502 3.154421 3.802138 3.658498 6.077901 5.309545 6.103533 6.774610 1.798700 0.000000 6.269330 2.120748 6.266070 5.062009 4.606636 4.079113 4.938670 3.406308 2.691551 5.918803 5.090889 1.104723 7.505037 6.687218 5.493183 6.209652 4.686027 4.162613 5.335663 3.658545 3.802123 3.153897 2.411316 6.774484 6.103765 5.309138 6.077978 1.798693 1.789724 0.000000 0.992552 4.364499 4.471576 4.471389 2.686446 2.686349 2.020128 4.077462 4.077452 3.329574 3.329616 5.838266 5.579965 4.461189 4.460616 5.579833 2.473193 2.472841 2.869358 4.759763 4.653405 4.653596 4.759573 2.865118 4.002567 4.002774 2.865231 6.402628 6.277510 6.277475 0.000000 5.284324 6.442679 2.180937 9.145095 4.290147 6.700601 5.256555 5.020928 7.099495 2.791234 7.777286 7.351436 1.120402 2.788585 9.586365 10.197193 4.626852 6.942751 5.264715 4.778926 5.046603 7.178324 8.160891 2.735647 2.925594 7.808066 7.696707 7.517374 7.167601 8.360056 5.540142 0.000000 6.302429 6.268678 2.122394 9.698511 4.628804 7.176734 5.928945 4.873088 7.235339 3.407721 8.452340 6.872571 1.105081 2.665592 10.130176 10.856246 4.878107 7.363350 6.024956 4.266132 4.945302 7.351366 8.239287 3.844817 3.574355 8.501557 8.575893 7.033844 6.446070 7.910432 6.465520 1.798867 0.000000 5.539025 5.707921 2.122359 8.798294 4.019733 6.375378 5.046353 4.230540 6.417455 2.684132 7.477268 6.370917 1.104567 3.395901 9.449217 9.806655 4.652535 6.812679 4.845814 3.953866 3.948819 6.299234 7.488892 3.222807 2.302873 7.330797 7.630348 6.319699 6.195246 7.449496 5.961688 1.799231 1.788435 0.000000 4.409440 4.267919 2.131644 7.361557 2.791357 4.946419 4.144327 3.432165 5.256920 2.744443 6.379751 5.213851 3.399706 1.103545 7.360004 8.730413 2.144693 4.633094 4.892126 2.989080 4.290187 5.899715 6.039516 3.064211 3.771478 6.870987 6.478383 5.908973 4.876814 5.953020 4.059824 3.822241 3.647461 4.230272 0.000000 5.752793 5.598633 2.118877 8.991928 4.080656 6.503889 5.507705 4.516040 6.692011 3.418643 7.918632 6.322399 2.643600 1.104678 9.092117 10.317262 3.757481 6.329324 6.033753 3.818331 5.113922 7.167925 7.546089 3.741224 4.208603 8.273394 8.006686 6.853930 5.802743 7.183225 5.546413 3.078319 2.386926 3.641481 1.782092 0.000000 4.496936 5.662026 2.175752 8.247649 3.574997 5.834206 4.675114 4.590054 6.425094 2.785714 7.074145 6.728564 2.799384 1.120937 8.291897 9.500799 3.212688 5.640964 5.238080 4.297671 5.191830 6.918394 7.319880 2.560794 3.733544 7.482723 6.934615 7.282150 6.479832 7.539617 4.250913 2.683591 3.132300 3.816530 1.800012 1.801050 0.000000 4.495521 5.661812 8.246522 2.175727 5.833203 3.574199 4.673976 6.424415 4.589674 7.072903 2.785207 6.728659 9.499602 8.291004 1.120937 2.799854 5.640049 3.211791 5.236939 7.319449 6.917337 5.191238 4.297617 6.933177 7.481495 3.733238 2.560113 7.282301 7.539609 6.480154 4.249348 9.647090 10.358895 9.691809 7.568849 9.294017 8.300415 0.000000 5.752406 5.599882 8.992226 2.118868 6.504249 4.080931 5.507743 6.692838 4.516813 7.918802 3.418581 6.324036 10.317516 9.092505 1.104674 2.643320 6.329666 3.757798 6.033715 7.547243 7.168351 5.114269 3.819386 8.006549 8.273649 4.208572 3.740870 6.855610 7.184807 5.804552 5.545882 10.635371 11.107234 10.442923 8.271249 10.017050 9.295169 1.801055 0.000000 4.409752 4.268509 7.361911 2.131689 4.946845 2.791691 4.144675 5.257455 3.432349 6.380103 2.744806 5.214443 8.730776 7.360463 1.103564 3.399762 4.633489 2.145095 4.892424 6.040312 5.899912 4.290132 2.989001 6.478614 6.871410 3.771747 3.064809 5.909600 5.953567 4.877331 4.060003 9.055013 9.476864 8.954239 6.512661 8.271240 7.570224 1.800041 1.782084 0.000000 5.539286 5.708018 8.798324 2.122362 6.375438 4.019818 5.046471 6.417285 4.230640 7.477464 2.684180 6.370991 9.806793 9.449434 3.395957 1.104569 6.812739 4.652605 4.845906 7.488751 6.298634 3.948526 3.954270 7.630757 7.331029 2.302995 3.222814 6.319851 7.449572 6.195156 5.961807 10.108349 10.748693 9.562944 8.953905 10.442678 9.693108 3.816908 3.641266 4.230272 0.000000 6.302331 6.269184 9.698544 2.122396 7.176820 4.628891 5.928948 7.235509 4.873416 8.452436 3.407693 6.873265 10.856341 10.130331 2.665637 1.105078 7.363396 4.878162 6.024937 8.239597 7.351148 4.945241 4.266791 8.575981 8.501738 3.574418 3.844632 7.034678 7.911071 6.446724 6.465262 11.170121 11.747036 10.748725 9.476522 11.106931 10.360028 3.132897 2.386598 3.647264 1.788430 0.000000 5.284151 6.442873 9.144883 2.180981 6.700455 4.290110 5.256330 7.099262 5.021030 7.777057 2.791152 7.351712 10.196949 9.586514 2.788804 1.120401 6.942791 4.626896 5.264288 8.160799 7.177541 5.046262 4.779391 7.696579 7.807702 2.925506 2.735434 7.517635 8.360326 7.167899 5.539968 10.345811 11.169846 10.107845 9.054623 10.635210 9.648305 2.684292 3.077946 3.822619 1.799219 1.798860 0.000000 C12H27N3O 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 0 202.14789999999994 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/rA:43ONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5;s2s6;s3s5;s4s6;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8824047 0.2444124 0.2110715 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= 11325 NPrTT= 55695 LenC2= 10281 LenP2D= 32764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -711.612025528363 -711.711300279626 -0.099274751263 -711.921577598885 -0.210277319258 -711.924267647372 -0.002690048487 -711.930262957786 -0.005995310414 -711.930322185548 -0.000059227763 -711.930332732708 -0.000010547159 -711.930205942489 0.000126790218 -711.930206163567 -0.000000221078 -711.930206239399 -0.000000075832 -711.930206288882 -0.000000049483 -711.930206292291 -0.000000003409 -711.930206292427 -0.000000000136 -711.930206292421 0.000000000007 -711.930206292 14 7.082597852880e+02 -4.111790180232e+03 1.464183896333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754551. IVT= 158956 IEndB= 158956 NGot= 402653184 MDV= 137867714 LenX= 137867714 LenY= 137821477 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= 23005 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607992. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 1.32D+02 1.84D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.54D+01 4.85D-01. 129 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 4.43D-02 1.86D-02. 129 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 9.33D-06 3.31D-04. 54 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 3.54D-10 2.17D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 9.68D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.757 0.000 145.877 0.002 -0.785 132.543 240.219 0.000 231.962 0.003 -0.980 233.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2960.700S 2018-03-22T11:58:14.000+01:00 -18.75298 -13.98390 -13.98390 -13.97862 -9.94306 -9.90888 -9.90888 -9.90524 -9.90524 -9.90517 -9.90517 -9.90477 -9.90475 -9.90173 -9.89574 -9.89573 -0.91965 -0.83536 -0.82913 -0.82620 -0.72059 -0.69723 -0.63102 -0.63092 -0.62496 -0.61706 -0.60909 -0.55607 -0.54336 -0.51913 -0.50233 -0.49668 -0.44484 -0.42841 -0.42329 -0.41526 -0.40790 -0.39876 -0.39567 -0.39105 -0.38923 -0.38641 -0.36276 -0.35664 -0.34607 -0.34266 -0.34036 -0.33938 -0.32844 -0.32564 -0.31854 -0.31787 -0.31447 -0.30999 -0.30430 -0.30317 -0.28146 -0.28003 -0.27572 -0.25583 -0.21281 -0.15593 -0.15524 -0.15377 0.04232 0.07388 0.07775 0.07971 0.09574 0.10029 0.10482 0.11022 0.11147 0.11665 0.12711 0.12936 0.13099 0.13690 0.14285 0.14538 0.14608 0.15184 0.15664 0.15953 0.16366 0.17003 0.17395 0.17455 0.17907 0.18664 0.18741 0.19513 0.19610 0.20347 0.20441 0.20531 0.21050 0.22515 0.22567 0.23403 0.24063 0.24067 0.25223 0.25434 0.25944 0.26322 0.26501 0.27656 0.28614 0.28690 0.29530 0.30591 0.31704 0.31719 0.32523 0.33303 0.34718 0.35573 0.36375 0.36727 0.37025 0.37214 0.37639 0.38796 0.39841 0.39898 0.41806 0.42089 0.42893 0.43845 0.44288 0.46975 0.47279 0.49344 0.49909 0.50476 0.52535 0.52595 0.55754 0.56310 0.60107 0.64109 0.64849 0.65887 0.67686 0.70170 0.70750 0.77396 0.79991 0.81973 0.82163 0.83571 0.85047 0.85092 0.86783 0.89478 0.90818 0.92239 0.92675 0.95020 0.95445 0.96463 0.97597 0.99760 1.02107 1.02952 1.04503 1.04953 1.06204 1.06369 1.06781 1.07814 1.09938 1.09994 1.11106 1.12410 1.13756 1.13919 1.14019 1.16410 1.17197 1.20371 1.20735 1.21629 1.23030 1.23210 1.24295 1.27944 1.28598 1.29817 1.33427 1.36457 1.47955 1.52957 1.54644 1.54964 1.57761 1.73317 22.47112 22.54674 22.54747 22.58246 22.59296 22.59935 22.60069 22.64761 22.64958 22.67280 22.71712 22.72300 31.53630 31.54892 31.56068 41.52585 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 O N N N 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 H H H H H H -0.434511 -0.042083 -0.084428 -0.084406 -0.072810 -0.072875 -0.174773 -0.448633 -0.448578 -0.427603 -0.427639 -0.627187 -0.616332 -0.630165 -0.630162 -0.616351 0.217205 0.217205 0.213849 0.254873 0.163654 0.163644 0.254838 0.224733 0.204378 0.204390 0.224737 0.185106 0.224637 0.224617 0.319025 0.187957 0.218707 0.226249 0.229911 0.219547 0.188451 0.188459 0.219521 0.229913 0.226257 0.218708 0.187964 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 O N N N C C C C C C C C C C C C -0.115486 -0.042083 -0.084428 -0.084406 0.144395 0.144329 0.039076 -0.030106 -0.030095 0.001508 0.001488 0.007173 0.016582 0.007744 0.007731 0.016579 0.00000 -8.01494565e-05 6.06903860e-03 1.95182768e-01 1.83756734e+02 1.21895159e-04 1.45877287e+02 1.83475066e-03 -7.84607315e-01 1.32542574e+02 0.0005 0.0007 0.0009 5.4125 10.6987 19.6213 36.6417 36.8847 44.1559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3283 36.8800 44.0984 64.0014 83.6841 113.3598 114.5691 161.9804 165.8106 212.2446 224.4786 231.0259 235.0800 241.6170 243.6932 249.6549 279.9844 291.8132 305.3269 338.9563 342.6694 356.0348 369.6979 373.1631 396.1309 415.9808 445.2767 466.4413 490.6390 559.1650 567.6647 588.8605 800.8297 816.7283 840.9849 865.0089 876.6378 911.3345 915.9219 990.2324 1011.8394 1023.6506 1033.4874 1034.5302 1038.0639 1054.9455 1061.6653 1074.3609 1088.0625 1089.9595 1095.7852 1110.6699 1112.5194 1123.6347 1132.4683 1142.0905 1152.8035 1154.9665 1181.4382 1187.1883 1217.2286 1231.3475 1256.8670 1258.9755 1261.9457 1263.8801 1280.5595 1291.8660 1306.8549 1315.2224 1338.0650 1339.4825 1356.9410 1361.7585 1367.2713 1371.1115 1376.1790 1418.2520 1418.6106 1432.1945 1441.6698 1441.7570 1461.2478 1462.5484 1463.2539 1463.8623 1466.3202 1466.3543 1476.1277 1476.1784 1477.2790 1477.5532 1479.8804 1483.0190 1486.5630 1486.7951 2797.3730 2807.8522 2842.9777 2843.1211 2855.3163 2855.6643 2856.9495 2877.4306 2878.4899 2964.9591 2968.1408 3000.3495 3004.3797 3015.5979 3017.0050 3017.1599 3017.8630 3026.0836 3026.2196 3048.0760 3052.4619 3075.9042 3075.9775 3077.1761 3081.8061 3082.0097 3531.5402 3.3015 2.5554 3.4769 3.1650 2.8462 2.6925 3.5516 2.2138 2.6272 2.8614 1.2038 1.2907 1.2214 1.1479 1.2504 2.3463 1.9190 2.4581 1.2227 2.9392 2.4940 2.0092 2.0303 2.3131 4.2451 2.2371 2.2128 2.3338 3.1904 3.6135 2.8457 3.2120 4.1382 4.2217 2.7055 2.5932 1.9491 1.5127 2.3202 3.4295 2.2826 2.2673 1.5513 1.5222 1.7964 2.2337 1.9717 2.1978 1.3561 1.3644 1.6159 1.5943 2.1426 1.6729 1.5220 1.6329 1.8322 1.6389 2.0640 1.2786 1.9537 2.3313 1.9929 2.5881 2.2864 1.7945 1.4172 1.4242 1.2753 1.2673 1.4085 1.3746 1.2413 1.4509 1.4495 1.4632 1.3600 1.1429 1.1440 1.1743 1.1641 1.1652 1.0641 1.0494 1.0594 1.0591 1.0650 1.0618 1.0653 1.0709 1.0778 1.0581 1.0827 1.0530 1.0539 1.0546 1.0717 1.0693 1.0572 1.0573 1.0583 1.0582 1.0574 1.0668 1.0668 1.0815 1.0798 1.0889 1.0908 1.0865 1.0721 1.0728 1.0721 1.0715 1.0715 1.0866 1.0889 1.1011 1.1011 1.1010 1.1004 1.1003 1.0656 0.0026 0.0020 0.0040 0.0076 0.0117 0.0204 0.0275 0.0342 0.0426 0.0759 0.0357 0.0406 0.0398 0.0395 0.0438 0.0862 0.0886 0.1233 0.0672 0.1990 0.1725 0.1501 0.1635 0.1898 0.3925 0.2281 0.2585 0.2992 0.4525 0.6657 0.5403 0.6562 1.5637 1.6592 1.1274 1.1432 0.8825 0.7402 1.1468 1.9813 1.3769 1.3998 0.9763 0.9598 1.1405 1.4647 1.3094 1.4946 0.9459 0.9550 1.1432 1.1588 1.5625 1.2444 1.1500 1.2549 1.4346 1.2880 1.6974 1.0618 1.7055 2.0826 1.8548 2.4170 2.1453 1.6889 1.3692 1.4004 1.2832 1.2916 1.4858 1.4531 1.3466 1.5853 1.5965 1.6207 1.5175 1.3545 1.3564 1.4192 1.4255 1.4271 1.3387 1.3225 1.3365 1.3372 1.3491 1.3451 1.3677 1.3749 1.3859 1.3610 1.3970 1.3645 1.3722 1.3735 4.9410 4.9672 5.0346 5.0352 5.0837 5.0841 5.0849 5.2040 5.2077 5.6016 5.6049 5.7754 5.8008 5.8214 5.7493 5.7537 5.7531 5.7808 5.7813 5.9481 5.9778 6.1381 6.1382 6.1423 6.1574 6.1580 7.8304 0.3596 0.0485 1.2317 0.1059 2.5693 0.8060 2.4433 2.2820 1.3351 0.7959 0.4928 0.2912 0.6572 0.2337 0.4819 0.5727 1.0374 8.6636 147.1876 6.3597 18.7137 8.6071 3.0862 0.0279 0.1299 3.2176 0.7169 0.2202 0.1078 27.1211 1.7243 3.8214 48.6926 5.8967 13.5977 5.7376 4.0391 23.2975 1.7628 79.3940 36.4268 9.0506 21.7640 22.5458 8.0798 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