Gaussian 09 GINC-KIMIK2069 CBGUSER 000223786 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:25,24,17,18,14,15,20,23,8,7,19,16,9,10,13,22,21,11,12,6,3,1,2,5,4/E:(3,4)(5,6)(13,14)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42O1O1O1OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;;s9;s1s6s9;s2s6s10;s3s8;s9;s10;s13;s14;s15s17;s16;s16;s4s19;s5s21;s20s22;s4;s5;s7;s7;s8;s8;s14;s15;s17;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24730.inp" -scrdir="/scratch/" chk=000223786.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 000223786 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 11 12 13 21 24 22 25 7 11 12 8 26 27 13 28 29 10 11 14 12 15 16 17 30 18 31 19 20 18 32 33 21 34 23 35 22 23 36 37 38 39 40 41 42 1.2075 1.201 1.2131 1.3769 1.4511 1.3706 1.4506 1.4826 1.435 1.4486 1.5323 1.1152 1.1192 1.5204 1.1126 1.112 1.4235 1.5027 1.3776 1.5008 1.3775 1.4917 1.4162 1.0904 1.4161 1.0908 1.4133 1.3928 1.3895 1.0914 1.0912 1.3839 1.0933 1.4067 1.0942 1.4379 1.3898 1.0862 1.0935 1.0978 1.0968 1.0937 1.0984 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 7 7 11 6 6 6 8 8 26 7 7 7 13 13 28 10 10 11 9 9 12 1 1 6 2 2 6 3 3 8 9 9 17 10 10 18 13 13 19 14 14 18 15 15 17 16 16 21 16 16 23 4 4 19 5 5 21 20 20 22 4 4 4 37 37 38 5 5 5 40 40 41 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 11 12 12 8 26 27 26 27 27 13 28 29 28 29 29 11 14 14 12 15 15 6 9 9 6 10 10 8 16 16 17 30 30 18 31 31 19 20 20 18 32 32 17 33 33 21 34 34 23 35 35 19 22 22 21 23 23 22 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.7069 117.238 124.6922 122.7868 112.3067 112.8022 108.398 108.0451 109.3303 110.446 107.6669 112.0192 110.1174 108.7808 111.5038 108.5719 105.5967 108.8535 121.1919 129.9501 108.8887 121.2943 129.8159 124.987 129.9053 105.1067 123.8726 131.3057 104.813 120.2637 121.7148 118.019 117.6739 121.5739 120.7513 117.6399 121.4909 120.869 121.1357 118.7197 120.1446 121.1095 118.8355 120.0545 121.0897 118.8718 120.0383 119.744 119.4099 120.8452 120.7562 119.6623 119.5814 126.5335 113.54 119.9217 113.2206 126.831 119.9476 119.4628 119.2222 121.315 110.0458 110.9518 101.5043 111.6174 110.9977 111.3027 110.4351 101.4051 110.4044 110.9489 112.069 111.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 21 25 25 22 22 22 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 3 3 8 8 9 9 30 30 10 10 31 31 13 13 20 20 13 13 19 19 14 14 32 32 16 16 34 34 16 16 35 35 4 4 19 19 5 5 21 21 4 4 4 4 4 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 24 24 24 22 22 25 25 25 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 19 22 37 38 39 21 23 40 41 42 8 26 27 8 26 27 1 9 1 9 2 10 2 10 13 28 29 13 28 29 13 28 29 3 16 3 16 3 16 12 15 12 15 1 6 1 6 17 30 17 30 2 6 2 6 18 31 18 31 19 20 19 20 18 32 18 32 17 33 17 33 21 34 21 34 23 35 23 35 15 33 15 33 4 22 4 22 22 36 22 36 5 23 5 23 20 36 20 36 2.247 -178.5615 66.2545 -57.7765 -176.1309 177.5745 -2.7525 -61.1157 -178.7869 63.3836 -56.2549 64.9602 -178.6332 118.0117 -120.7732 -4.3666 -3.0805 176.5792 -177.8721 1.7876 4.2929 -176.6735 179.1993 -1.7672 -66.5965 58.1001 173.3771 172.7196 -62.5838 52.6932 54.4244 179.121 -65.602 -88.6966 90.7353 147.379 -33.1892 31.4516 -149.1165 0.0321 -179.6229 179.3349 -0.3201 178.5592 -1.0774 -0.6628 179.7006 0.26 -179.394 179.3993 -0.2547 179.9466 1.0148 -0.4372 -179.3689 0.1397 179.9784 -179.4354 0.4033 -159.714 20.3325 20.8628 -159.0907 -0.038 -179.7771 179.619 -0.1201 0.0824 179.9054 -179.7573 0.0657 -178.0689 1.6022 1.884 -178.445 178.7107 -1.2727 -1.2433 178.7733 -0.1358 -179.9567 179.6002 -0.2207 177.7258 -1.419 -1.9404 178.9148 0.1398 -179.9631 -179.8769 0.0202 0.7732 -178.9248 -179.9764 0.3257 -179.3302 0.7749 0.323 -179.5719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 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= 17020 NPrTT= 88147 LenC2= 15225 LenP2D= 48395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.91D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00337 0.00756 0.00855 0.01013 0.01027 0.01097 0.01281 0.01429 0.01654 0.01723 0.01818 0.01867 0.01980 0.01983 0.01992 0.02020 0.02052 0.02063 0.02064 0.02084 0.02098 0.02129 0.02140 0.02160 0.02201 0.02222 0.02694 0.03114 0.03888 0.04021 0.04489 0.04990 0.05358 0.06541 0.09112 0.09552 0.09917 0.09948 0.10628 0.10631 0.12917 0.13052 0.15483 0.15918 0.15988 0.16000 0.16000 0.16000 0.16002 0.16002 0.16006 0.16072 0.16084 0.16137 0.16509 0.20261 0.22000 0.22275 0.22339 0.22598 0.23552 0.24110 0.24470 0.24547 0.24662 0.24900 0.24996 0.24997 0.25006 0.25081 0.25143 0.25360 0.25712 0.27466 0.28706 0.29827 0.30878 0.31661 0.31725 0.31986 0.32213 0.32394 0.32703 0.33862 0.33951 0.34024 0.34306 0.34329 0.34404 0.34430 0.34531 0.34653 0.34668 0.34720 0.34764 0.34879 0.35266 0.35579 0.37661 0.38112 0.38400 0.39050 0.39685 0.40316 0.40747 0.42396 0.43060 0.44952 0.45586 0.46126 0.46305 0.47893 0.48458 0.49712 0.50436 0.51099 0.79400 0.99342 1.02926 RFO step: Lambda=-1.28309410D-08. 1 2 0.00179314 0.00000079 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.38358 2.36703 2.40274 2.64018 2.77681 2.62945 2.77285 2.78812 2.68276 2.71612 2.92805 2.08995 2.08653 2.90606 2.07630 2.09175 2.67419 2.83176 2.65051 2.82903 2.65005 2.81993 2.68250 2.06828 2.68255 2.06808 2.69553 2.67959 2.67978 2.06968 2.06962 2.65871 2.06322 2.65868 2.06803 2.71259 2.67695 2.06734 2.09279 2.09133 2.07792 2.09168 2.07741 2.09171 2.04244 2.05272 2.19559 2.13987 1.94645 1.98836 1.90284 1.85017 1.90476 1.91704 1.89846 1.95731 1.92106 1.85413 1.98344 1.85981 1.88075 1.89304 2.11923 2.27092 1.89169 2.12155 2.26994 2.19158 2.24177 1.84983 2.18021 2.25950 1.84335 2.06021 2.11398 2.10898 2.05137 2.11039 2.12142 2.05057 2.10840 2.12421 2.14392 2.06521 2.07398 2.11204 2.08819 2.08295 2.11161 2.08844 2.08314 2.11196 2.09779 2.07305 2.10670 2.06187 2.11461 2.17614 2.02012 2.08690 2.02028 2.17955 2.08335 2.10339 2.08410 2.09570 1.93858 1.94942 1.82797 1.90685 1.91601 1.92391 1.94151 1.82898 1.94148 1.91700 1.91590 1.91731 0.01900 -3.13035 1.10060 -1.03306 -3.11533 -3.14028 -0.00104 -1.07230 3.14036 1.06948 -0.98263 1.14947 -3.09270 2.21791 -1.93318 0.10784 0.02747 -3.11393 3.11569 -0.02571 -0.00821 3.11813 -3.09841 0.02793 -1.11042 1.11599 -3.13569 3.04172 -1.01505 1.01646 0.96191 -3.09487 -1.06336 -1.08646 2.06084 3.00402 -0.13187 0.93537 -2.20052 0.00380 3.14123 -3.13762 -0.00020 -3.12846 0.01293 0.01295 -3.12884 -0.00069 3.13985 3.14111 -0.00154 3.10653 -0.01887 -0.03043 3.12737 0.00113 3.14133 3.13756 -0.00544 3.03973 -0.08814 -0.10775 3.04757 0.00062 -3.14054 -3.13991 0.00211 -0.00119 3.14027 -3.14137 0.00009 -3.12097 -0.00942 0.00684 3.11838 3.13268 -0.00836 0.00425 -3.13679 0.00033 -3.14114 3.14149 0.00003 3.12006 -0.01350 0.00809 -3.12547 -0.00849 3.13489 3.13254 -0.00727 0.01428 -3.12509 -3.13464 0.00917 -3.13743 0.00237 0.00173 3.14153 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00004 0.00003 0.00047 0.00045 0.00054 0.00052 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00007 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00006 0.00005 0.00003 0.00003 -0.00004 0.00000 -0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00009 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00018 0.00030 0.00007 0.00006 0.00008 -0.00022 -0.00021 0.00022 0.00021 0.00021 -0.00033 -0.00041 -0.00039 -0.00066 -0.00073 -0.00071 0.00012 -0.00014 0.00042 0.00015 0.00006 0.00013 -0.00022 -0.00015 0.00003 -0.00004 -0.00001 0.00010 0.00003 0.00005 0.00007 0.00001 0.00003 -0.00113 -0.00129 -0.00107 -0.00123 -0.00112 -0.00128 0.00001 0.00005 -0.00003 0.00000 -0.00037 -0.00010 -0.00032 -0.00005 -0.00001 0.00003 -0.00006 -0.00002 0.00016 0.00008 0.00011 0.00003 0.00000 0.00001 0.00005 0.00006 0.00100 0.00095 0.00116 0.00112 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00006 0.00013 -0.00001 0.00018 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00015 0.00003 -0.00003 -0.00016 0.00004 0.00002 0.00002 0.00000 -0.00011 -0.00012 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 2.38362 2.36706 2.40276 2.64018 2.77682 2.62946 2.77285 2.78809 2.68273 2.71614 2.92809 2.08994 2.08651 2.90603 2.07634 2.09174 2.67418 2.83177 2.65053 2.82903 2.65008 2.81996 2.68251 2.06828 2.68256 2.06808 2.69552 2.67959 2.67981 2.06968 2.06963 2.65873 2.06324 2.65870 2.06803 2.71261 2.67696 2.06735 2.09281 2.09133 2.07792 2.09170 2.07742 2.09173 2.04245 2.05269 2.19553 2.13991 1.94648 1.98839 1.90280 1.85018 1.90471 1.91707 1.89849 1.95732 1.92103 1.85411 1.98340 1.85985 1.88079 1.89304 2.11924 2.27091 1.89170 2.12154 2.26993 2.19156 2.24181 1.84982 2.18021 2.25953 1.84333 2.06031 2.11397 2.10889 2.05137 2.11039 2.12142 2.05057 2.10841 2.12420 2.14390 2.06520 2.07400 2.11204 2.08819 2.08296 2.11161 2.08844 2.08314 2.11196 2.09777 2.07308 2.10669 2.06189 2.11461 2.17613 2.02013 2.08689 2.02031 2.17952 2.08336 2.10339 2.08410 2.09569 1.93861 1.94940 1.82799 1.90684 1.91599 1.92390 1.94152 1.82901 1.94150 1.91699 1.91588 1.91729 0.01918 -3.13005 1.10067 -1.03300 -3.11525 -3.14051 -0.00126 -1.07208 3.14057 1.06969 -0.98296 1.14906 -3.09309 2.21725 -1.93391 0.10712 0.02759 -3.11407 3.11611 -0.02556 -0.00815 3.11827 -3.09863 0.02778 -1.11039 1.11595 -3.13570 3.04182 -1.01502 1.01651 0.96198 -3.09486 -1.06333 -1.08759 2.05955 3.00295 -0.13310 0.93425 -2.20180 0.00382 3.14128 -3.13766 -0.00019 -3.12883 0.01284 0.01263 -3.12889 -0.00069 3.13988 3.14105 -0.00156 3.10668 -0.01879 -0.03031 3.12740 0.00113 3.14134 3.13760 -0.00537 3.04073 -0.08719 -0.10658 3.04869 0.00062 -3.14051 -3.13995 0.00211 -0.00119 3.14027 -3.14139 0.00007 -3.12102 -0.00929 0.00683 3.11856 3.13271 -0.00832 0.00423 -3.13679 0.00033 -3.14113 3.14146 0.00000 3.12021 -0.01348 0.00806 -3.12563 -0.00845 3.13491 3.13255 -0.00727 0.01417 -3.12522 -3.13464 0.00916 -3.13746 0.00235 0.00171 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.007647 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.418448e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 11 12 13 21 24 22 25 7 11 12 8 26 27 13 28 29 10 11 14 12 15 16 17 30 18 31 19 20 18 32 33 21 34 23 35 22 23 36 37 38 39 40 41 42 1.2613 1.2526 1.2715 1.3971 1.4694 1.3914 1.4673 1.4754 1.4197 1.4373 1.5495 1.106 1.1041 1.5378 1.0987 1.1069 1.4151 1.4985 1.4026 1.4971 1.4023 1.4922 1.4195 1.0945 1.4195 1.0944 1.4264 1.418 1.4181 1.0952 1.0952 1.4069 1.0918 1.4069 1.0944 1.4354 1.4166 1.094 1.1075 1.1067 1.0996 1.1069 1.0993 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 7 7 11 6 6 6 8 8 26 7 7 7 13 13 28 10 10 11 9 9 12 1 1 6 2 2 6 3 3 8 9 9 17 10 10 18 13 13 19 14 14 18 15 15 17 16 16 21 16 16 23 4 4 19 5 5 21 20 20 22 4 4 4 37 37 38 5 5 5 40 40 41 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 11 12 12 8 26 27 26 27 27 13 28 29 28 29 29 11 14 14 12 15 15 6 9 9 6 10 10 8 16 16 17 30 30 18 31 31 19 20 20 18 32 32 17 33 33 21 34 34 23 35 35 19 22 22 21 23 23 22 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.0231 117.6122 125.7982 122.6053 111.5235 113.9245 109.0246 106.0072 109.1344 109.8382 108.774 112.1458 110.0687 106.2338 113.6425 106.5593 107.759 108.4632 121.4228 130.114 108.3857 121.5559 130.0579 125.5685 128.4442 105.9873 124.9169 129.4598 105.6165 118.0415 121.1222 120.8354 117.5348 120.9167 121.5484 117.489 120.8025 121.7084 122.8376 118.3276 118.8302 121.0113 119.6443 119.3445 120.9861 119.6589 119.3549 121.0064 120.1947 118.777 120.7051 118.1364 121.1585 124.6835 115.7444 119.5707 115.7536 124.8789 119.3674 120.5153 119.4102 120.0745 111.0722 111.6937 104.7348 109.2542 109.7793 110.2317 111.2404 104.7931 111.2388 109.8359 109.7728 109.854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 21 21 21 25 25 22 22 22 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 3 3 8 8 9 9 30 30 10 10 31 31 13 13 20 20 13 13 19 19 14 14 32 32 16 16 34 34 16 16 35 35 4 4 19 19 5 5 21 4 4 4 4 4 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 24 24 24 22 22 25 25 25 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 19 22 37 38 39 21 23 40 41 42 8 26 27 8 26 27 1 9 1 9 2 10 2 10 13 28 29 13 28 29 13 28 29 3 16 3 16 3 16 12 15 12 15 1 6 1 6 17 30 17 30 2 6 2 6 18 31 18 31 19 20 19 20 18 32 18 32 17 33 17 33 21 34 21 34 23 35 23 35 15 33 15 33 4 22 4 22 22 36 22 36 5 23 5 23 20 36 20 1.0886 -179.3558 63.0598 -59.1902 -178.4951 -179.9249 -0.0597 -61.4383 179.9295 61.2767 -56.3006 65.8596 -177.1989 127.0768 -110.7629 6.1786 1.574 -178.4151 178.5159 -1.4732 -0.4701 178.6558 -177.5258 1.6002 -63.6224 63.9414 -179.6617 174.2779 -58.1583 58.2386 55.1133 -177.3229 -60.926 -62.2495 118.0772 172.1174 -7.5558 53.5929 -126.0803 0.2179 179.9791 -179.7725 -0.0114 -179.2476 0.7411 0.7417 -179.2695 -0.0394 179.9002 179.9724 -0.088 177.9908 -1.0809 -1.7432 179.185 0.0649 179.9847 179.7688 -0.3114 174.1635 -5.0502 -6.1734 174.6129 0.0354 -179.94 -179.9038 0.1209 -0.0684 179.9245 -179.9874 0.0054 -178.8182 -0.5397 0.3917 178.6702 179.4896 -0.4789 0.2437 -179.7248 0.019 -179.9739 179.9944 0.0015 178.7661 -0.7737 0.4637 -179.0761 -0.4864 179.6159 179.4811 -0.4165 0.8184 -179.0547 -179.6018 0.5251 -179.7613 0.1356 0.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 AuxInfo=1/0/N:25,24,17,18,14,15,20,23,8,7,19,16,9,10,13,22,21,11,12,6,3,1,2,5,4/E:(3,4)(5,6)(13,14)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42O1O1O1OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;;s9;s1s6s9;s2s6s10;s3s8;s9;s10;s13;s14;s15s17;s16;s16;s4s19;s5s21;s20s22;s4;s5;s7;s7;s8;s8;s14;s15;s17;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631904 0.000000 5.181199 4.302386 0.000000 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5.058414 5.851902 7.966079 4.244697 7.140984 8.085664 2.884498 5.194506 2.777308 4.108448 5.140326 1.107457 6.070509 5.988813 6.737155 3.814292 5.416818 5.236629 8.876909 7.564708 9.082845 2.364618 6.215964 6.144218 0.000000 2.732841 6.880134 6.190883 2.141536 4.654990 4.719936 5.282137 4.744483 4.161031 5.409855 3.583115 5.727299 4.968009 4.121962 6.427838 4.178629 5.374616 6.392525 2.824908 5.146462 2.758984 4.106750 5.119798 1.106682 6.099070 5.589058 6.267855 3.872929 5.628964 3.471883 7.405566 5.761478 7.364780 2.265265 6.160925 6.132262 1.805413 0.000000 4.477645 8.660069 7.587460 2.047005 4.510147 6.512890 6.971945 6.237419 5.886299 7.149161 5.390299 7.520255 6.362461 5.626959 8.072718 5.362709 6.749262 7.877154 3.940275 6.103978 3.317969 4.445709 5.729880 1.099588 5.934024 7.241545 7.958393 5.300473 6.999180 4.821184 9.065587 6.919921 8.767621 3.610183 7.186113 6.624783 1.805470 1.809830 0.000000 8.313414 9.675083 7.010719 4.644757 2.134246 8.667731 8.876087 7.771286 8.718757 9.124459 8.426704 9.120107 6.584013 8.939245 9.728496 5.193044 9.548145 9.920664 5.129517 4.217387 4.109831 2.772116 2.874628 6.086742 1.106871 9.766290 9.231733 7.620895 8.325474 8.867094 10.222501 9.933248 10.555157 6.128157 4.759520 2.364396 6.399558 6.671021 6.513172 0.000000 8.526213 10.297644 8.175217 4.499585 2.045794 9.179063 9.619618 8.642007 8.773094 9.319056 8.687336 9.593674 7.593091 8.706108 9.793171 6.119204 9.200956 9.724021 5.718918 5.356338 4.439586 3.316177 3.954926 5.927858 1.099320 10.465051 10.091004 8.345377 9.338284 8.514743 10.384940 9.391872 10.276172 6.595359 6.057808 3.658675 6.478523 6.521437 6.084850 1.805398 0.000000 7.939446 8.950382 6.974052 4.636556 2.134238 8.155343 8.638657 7.795874 7.849923 8.162429 7.857758 8.376931 6.577380 7.936017 8.553970 5.191347 8.326662 8.622558 5.130666 4.212494 4.108327 2.770962 2.871634 6.084234 1.106886 9.586315 8.962668 7.701197 8.528341 7.965693 9.019013 8.645230 9.140637 6.124161 4.751055 2.361639 6.656083 6.428220 6.498241 1.810883 1.805610 0.000000 0.2896661 0.1524894 0.1300881 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 271 272 273 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= 17020 NPrTT= 88147 LenC2= 14629 LenP2D= 45658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.17997229862 -1163.20290174919 -0.022929450569 -1162.86267131839 0.340230430797 -1163.35962202456 -0.496950706169 -1163.49687234586 -0.137250321298 -1163.54142975883 -0.044557412975 -1163.60280344683 -0.061373687997 -1163.60689269931 -0.004089252485 -1163.60765447716 -0.000761777848 -1163.60782557939 -0.000171102227 -1163.60786906321 -0.000043483826 -1163.60787645509 -0.000007391877 -1163.60804438726 -0.000167932164 -1163.60804609891 -0.000001711654 -1163.60804552167 0.000000577238 -1163.60804811366 -0.000002591983 -1163.60804818330 -0.000000069646 -1163.60804819068 -0.000000007375 -1163.60804819091 -0.000000000239 -1163.60804819103 -0.000000000114 -1163.60804819105 -0.000000000022 -1163.60804819 21 1.159328851096e+03 -7.219478411245e+03 2.645499646064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80308465e-01 2.17475390e+00 1.93167612e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004340755 0.005342618 -0.075770404 0.003894708 -0.051886987 0.058631079 -0.024877111 -0.065905573 0.040219770 -0.003103228 0.004694289 0.001510507 -0.001022693 0.006003057 -0.001973809 -0.002550930 0.000319126 0.001035683 0.014131924 0.000174979 0.002830986 -0.003036576 -0.002454270 -0.021634068 -0.000309826 -0.020495616 0.005421812 -0.002145190 -0.009915800 -0.017081640 0.012081220 -0.011721216 0.079512909 -0.002421705 0.048980139 -0.062661473 0.016791174 0.055654508 -0.034918633 -0.000358256 0.014067138 -0.005146758 0.001490496 0.005880521 0.014247856 0.006940324 -0.008429428 -0.005174471 -0.001248077 0.010903037 -0.014115719 0.001770414 -0.002228900 0.017311449 0.005961524 -0.005143876 -0.007549146 -0.008876086 -0.001888391 0.013629825 -0.009306649 0.007758161 0.010575836 0.009629509 0.002479460 -0.015245822 -0.002331477 -0.009165302 0.007362053 0.000548884 0.011738205 0.000559164 0.000917518 0.011631105 -0.008028144 -0.004136293 0.001044366 0.003368517 -0.000269449 0.008239485 -0.004854311 0.003916224 -0.004946666 0.005677174 0.000873509 0.001833522 0.005661822 -0.000146571 0.000702213 -0.002981345 0.000113463 -0.001732413 0.002115519 0.000087169 0.002705702 0.000539899 0.000232542 0.002460652 0.001670193 -0.003237763 0.003539944 0.001005301 0.001497294 -0.001412578 -0.000986889 -0.002860228 0.001636466 0.004325076 -0.001029815 -0.005308053 -0.007548410 0.004062083 -0.001860398 -0.003257621 0.003602092 -0.000114140 -0.007454665 -0.007137570 -0.003765929 0.003402891 -0.004709755 0.001230340 0.006693470 0.000913928 -0.000643499 0.009074535 0.079512909 0.018060821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.63129620145 -1163.63142967019 -0.000133468742 -1163.63142739687 0.000002273328 -1163.63143131603 -0.000003919160 -1163.63144405685 -0.000012740825 -1163.63144736027 -0.000003303421 -1163.63144549643 0.000001863842 -1163.63144780920 -0.000002312773 -1163.63144794080 -0.000000131602 -1163.63144794343 -0.000000002628 -1163.63144794381 -0.000000000374 -1163.63144794387 -0.000000000061 -1163.63144794385 0.000000000015 -1163.63144794 13 1.158136844995e+03 -6.977469724889e+03 2.525275790865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803080 -18.792468 -18.776044 -18.774573 -18.742016 -14.062292 -10.033722 -10.031095 -9.981054 -9.976466 -9.969457 -9.957274 -9.949953 -9.945522 -9.945183 -9.944763 -9.941575 -9.940717 -9.939939 -9.939548 -9.914961 -9.914197 -9.911670 -9.908076 -9.907689 -0.991178 -0.985335 -0.973945 -0.964651 -0.936823 -0.890835 -0.813727 -0.782370 -0.747149 -0.712976 -0.708810 -0.696431 -0.685659 -0.651252 -0.635901 -0.628054 -0.621465 -0.579732 -0.566300 -0.557877 -0.546953 -0.521425 -0.499167 -0.484387 -0.477013 -0.461531 -0.448492 -0.443214 -0.442016 -0.439164 -0.427807 -0.422736 -0.416254 -0.412184 -0.409274 -0.407380 -0.393736 -0.389054 -0.386211 -0.383591 -0.376265 -0.369440 -0.360764 -0.353224 -0.351932 -0.350940 -0.346005 -0.339239 -0.337485 -0.327088 -0.317208 -0.315691 -0.291720 -0.283516 -0.277137 -0.272624 -0.261989 -0.259357 -0.247648 -0.243889 -0.230142 -0.220327 -0.194747 -0.185580 -0.127075 -0.087041 -0.081865 -0.034283 -0.025989 0.005679 0.008033 0.024835 0.057837 0.075852 0.083231 0.086447 0.092250 0.093803 0.098260 0.101144 0.106490 0.111768 0.116390 0.126580 0.126652 0.130637 0.141420 0.146110 0.154961 0.158968 0.162453 0.163363 0.167074 0.168308 0.173156 0.182007 0.186271 0.189203 0.194006 0.196174 0.204593 0.212005 0.215167 0.221158 0.226702 0.234795 0.237811 0.245604 0.256108 0.257863 0.259449 0.266054 0.269379 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13251 0.85914 0.97296 0.86764 1.02471 1.30968 1.03959 0.35989 0.44098 0.23531 1.13255 0.85911 0.98083 0.85572 1.03512 1.16993 1.15958 0.36237 0.29856 0.33011 1.13254 0.85915 0.97483 0.86886 1.17444 1.10463 1.08546 0.41568 0.31785 0.29469 1.13234 0.85934 0.94752 0.90127 1.18451 1.15946 1.08218 0.35261 0.36067 0.26161 1.13234 0.85933 0.94903 0.89801 1.08887 1.14855 1.18868 0.26182 0.34384 0.35650 1.15926 0.83093 0.82636 0.72162 1.10700 0.97414 0.98815 0.40349 0.10844 0.12068 1.17430 0.81425 0.73382 0.63780 0.89121 0.79213 0.95471 0.10790 0.10250 0.15343 1.17423 0.81412 0.72247 0.67991 0.84269 0.94567 0.90192 0.06568 0.21796 0.16790 1.17431 0.81377 0.75105 0.49470 0.80468 0.92837 0.89113 0.17676 -0.09158 -0.14563 1.17431 0.81377 0.75117 0.49349 0.81059 0.89418 0.91921 0.17674 -0.06434 -0.15364 1.17454 0.81386 0.79142 0.24993 0.75738 0.86805 0.86135 0.14150 0.14967 0.06811 1.17455 0.81387 0.79397 0.23029 0.74959 0.91446 0.81928 0.16227 0.11338 0.13471 1.17464 0.81377 0.78738 0.38711 0.81932 0.82213 0.81353 0.10567 0.09105 0.08885 1.17439 0.81402 0.75532 0.55765 0.76576 0.91719 0.92605 0.20299 0.06996 0.17347 1.17439 0.81402 0.75576 0.56155 0.76317 0.91977 0.92516 0.19596 0.08471 0.15942 1.17434 0.81385 0.74976 0.47159 0.86786 0.87161 0.87385 0.00867 -0.09094 -0.11606 1.17444 0.81415 0.75957 0.52406 0.76409 0.94302 0.88730 0.20157 0.15623 -0.01426 1.17444 0.81415 0.75952 0.52523 0.76877 0.91466 0.91090 0.22543 0.01690 0.10053 1.17429 0.81388 0.74434 0.58014 0.88029 0.87358 0.88696 0.19553 0.12619 0.20569 1.17437 0.81398 0.75029 0.58114 0.84483 0.89296 0.87252 0.12902 0.17298 0.17286 1.17438 0.81389 0.76714 0.33356 0.90236 0.83114 0.81734 0.05903 0.09289 0.02559 1.17443 0.81390 0.77386 0.34195 0.82295 0.80860 0.90467 0.04363 0.05493 0.06259 1.17431 0.81408 0.74481 0.54032 0.89027 0.87769 0.87328 0.19126 0.05746 0.16949 1.17435 0.81428 0.74791 0.69927 0.84053 0.97607 0.81893 0.12920 0.22036 0.12880 1.17435 0.81430 0.74905 0.68972 0.81368 0.97562 0.84618 0.12077 0.22156 0.13249 0.51208 0.24350 0.50421 0.22480 0.51439 0.22799 0.50615 0.25183 0.51127 0.22382 0.51057 0.21788 0.51419 0.24685 0.51413 0.24618 0.51334 0.21566 0.50940 0.21270 0.51511 0.23844 0.51166 0.26622 0.50967 0.24311 0.51312 0.24450 0.51124 0.26351 0.51260 0.23728 0.51130 0.26408 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242411 -0.183862 -0.228127 -0.241498 -0.226969 -0.240057 -0.362048 -0.532575 0.202444 0.184526 0.124189 0.093636 0.096557 -0.356799 -0.353901 0.375462 -0.210158 -0.210533 -0.480886 -0.404959 0.182686 0.198488 -0.332976 -0.549684 -0.537719 0.244417 0.270991 0.257618 0.242017 0.264906 0.271543 0.238953 0.239685 0.270996 0.277901 0.246444 0.222124 0.247218 0.242377 0.225245 0.250124 0.224617 0.00000 1.17970507e-02 1.91143185e+00 -1.33172183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0300 4.8584 -0.3385 4.8702 -125.3244 -146.6824 -139.2013 5.7221 -6.3476 17.5113 11.7450 -9.6130 -2.1320 5.7221 -6.3476 17.5113 -92.7122 73.3032 -7.4422 43.7826 60.6223 75.9896 2.2974 35.5050 -35.1344 15.3042 -6130.3834 -3111.4974 -1758.3929 29.8937 -782.3650 230.5471 182.6135 -423.9323 26.0114 -1550.1500 -1379.7572 -805.9916 211.6380 -221.8630 130.3083 0 -1163.6314479 6.625E-9 8.729E-6 8.7321129,-7.1470484,-1.5850646,4.2542104,-4.7192876,13.0191894 C01 [X(C19H17N1O5)] 0.0117971 1.9114319 -0.1331722 @ -0.000025790 0.000000775 -0.000020508 -0.000003148 -0.000008120 0.000010054 -0.000012787 -0.000005424 0.000019956 0.000005118 -0.000003084 -0.000001831 0.000003748 0.000007726 0.000000689 -0.000004083 0.000013224 -0.000020298 -0.000004981 -0.000013185 0.000009947 0.000000087 0.000007266 0.000013720 -0.000002659 -0.000002702 0.000015146 -0.000008037 -0.000004929 -0.000016482 0.000031916 -0.000026281 0.000012849 0.000001828 0.000004782 0.000025751 0.000017384 -0.000007399 -0.000000912 0.000001676 0.000003319 -0.000007329 0.000000268 0.000005723 0.000007715 -0.000007815 0.000012287 -0.000011343 0.000000895 0.000007563 -0.000012000 0.000002801 0.000000017 0.000006833 0.000008333 -0.000007854 0.000001353 0.000004912 -0.000008858 0.000005202 0.000000797 0.000011289 0.000001378 -0.000007119 0.000002429 -0.000010874 -0.000004306 0.000007972 0.000004053 -0.000008016 -0.000004835 -0.000003598 0.000005997 0.000002654 -0.000017701 -0.000004165 0.000000859 0.000006795 -0.000001178 0.000003046 0.000007398 -0.000005618 0.000004846 -0.000003720 0.000000705 -0.000004479 0.000006529 -0.000000176 -0.000003544 -0.000005072 0.000001118 0.000004557 0.000002619 0.000001125 0.000001418 -0.000005296 0.000000655 0.000003930 -0.000001997 0.000007139 -0.000008434 -0.000002716 -0.000002206 0.000005453 0.000006032 -0.000003383 0.000004980 0.000000303 0.000005300 -0.000007825 -0.000009191 0.000003586 -0.000006155 0.000000772 0.000004938 -0.000006285 -0.000007050 -0.000003112 0.000000782 -0.000002294 -0.000001687 0.000004548 -0.000005278 -0.000000058 0.000007949 0.000000395 322.20699999999977 AuxInfo=1/0/N:25,24,17,18,14,15,20,23,8,7,19,16,9,10,13,22,21,11,12,6,3,1,2,5,4/E:(3,4)(5,6)(13,14)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42O1O1O1OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;;s9;s1s6s9;s2s6s10;s3s8;s9;s10;s13;s14;s15s17;s16;s16;s4s19;s5s21;s20s22;s4;s5;s7;s7;s8;s8;s14;s15;s17;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223786 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:25,24,17,18,14,15,20,23,8,7,19,16,9,10,13,22,21,11,12,6,3,1,2,5,4/E:(3,4)(5,6)(13,14)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42O1O1O1OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;;s9;s1s6s9;s2s6s10;s3s8;s9;s10;s13;s14;s15s17;s16;s16;s4s19;s5s21;s20s22;s4;s5;s7;s7;s8;s8;s14;s15;s17;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25683.inp" -scrdir="/scratch/" chk=000223786-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 000223786 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000061 0.087380 0.026703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2130.4256516848 284 668 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 322.20699999999977 AuxInfo=1/0/N:25,24,17,18,14,15,20,23,8,7,19,16,9,10,13,22,21,11,12,6,3,1,2,5,4/E:(3,4)(5,6)(13,14)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42O1O1O1OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;;s9;s1s6s9;s2s6s10;s3s8;s9;s10;s13;s14;s15s17;s16;s16;s4s19;s5s21;s20s22;s4;s5;s7;s7;s8;s8;s14;s15;s17;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715568 0.000000 5.060255 4.036374 0.000000 4.464899 7.767163 6.157297 0.000000 6.541433 8.584618 6.467957 2.646939 0.000000 2.385280 2.386586 3.663920 5.885024 7.262144 0.000000 3.021334 2.957187 3.035734 6.294817 7.656961 1.475407 0.000000 3.188527 4.170937 2.412458 5.381386 6.666154 2.536100 1.549457 0.000000 2.487337 3.583156 5.485275 5.550878 7.011057 2.330829 3.770773 4.513351 0.000000 3.589892 2.488702 5.225135 6.549000 7.638103 2.337841 3.761846 4.751438 1.415120 0.000000 1.261337 3.558883 4.624709 5.057046 6.760009 1.419653 2.577323 3.182994 1.498501 2.364574 0.000000 3.573399 1.252581 4.094700 6.765251 7.816168 1.437306 2.555005 3.718076 2.362235 1.497057 2.361884 0.000000 3.984790 4.212147 1.271475 5.045668 5.731061 3.095148 2.561671 1.537819 4.784780 4.843802 3.761544 3.888863 0.000000 3.187598 4.873795 6.715696 5.570664 7.084248 3.707111 5.109844 5.717370 1.402589 2.457520 2.630810 3.702463 5.938283 0.000000 4.877964 3.197532 6.278315 7.457405 8.299656 3.715361 5.095351 6.096300 2.458907 1.402348 3.705194 2.628676 6.033968 2.880250 0.000000 4.059030 5.106362 2.409313 3.774600 4.239037 3.806414 3.710249 2.635183 4.838941 5.126384 4.000650 4.563051 1.492244 5.729394 6.216775 0.000000 4.577405 5.261916 7.564113 6.603565 7.782539 4.689387 6.155789 6.875463 2.413113 2.797055 3.863831 4.272782 6.941869 1.419517 2.469576 6.718458 0.000000 5.259937 4.585659 7.376936 7.463865 8.353004 4.692802 6.150067 7.034074 2.798664 2.412347 4.275789 3.861499 6.982483 2.469856 1.419546 6.928575 1.418081 0.000000 3.374232 5.753257 3.709452 2.483642 3.689391 3.984384 4.104343 3.059410 4.534717 5.202183 3.673416 4.936852 2.563181 5.175225 6.324941 1.426411 6.296098 6.793483 0.000000 5.352279 5.764018 2.828653 4.229424 3.755584 4.915610 4.898292 3.912211 5.753378 5.868117 5.167950 5.383529 2.499110 6.548283 6.751851 1.417975 7.346265 7.436459 2.448668 0.000000 4.281596 6.850652 4.873262 1.397122 2.394221 5.166396 5.465088 4.465925 5.219119 5.981640 4.638001 5.983879 3.848782 5.540543 6.933858 2.466110 6.548021 7.171757 1.406929 2.835183 0.000000 5.541968 7.358566 5.090217 2.398880 1.391446 6.041109 6.339284 5.326588 6.093509 6.640624 5.691947 6.639374 4.341625 6.403835 7.428860 2.850272 7.209159 7.678052 2.456262 2.451543 1.435439 0.000000 5.975176 6.864827 4.234627 3.702116 2.489404 5.921027 6.087254 5.088173 6.318367 6.579154 5.902155 6.364589 3.802298 6.854026 7.336222 2.455076 7.577129 7.796244 2.824499 1.406913 2.462029 1.416579 0.000000 3.681378 7.716450 6.493010 1.469424 4.116035 5.572020 5.960509 5.169177 5.202793 6.391424 4.560031 6.619577 5.264206 5.176846 7.405906 4.295790 6.376189 7.380082 2.869484 5.124370 2.444726 3.741208 4.906152 0.000000 7.857435 9.366306 7.117371 4.113679 1.467327 8.321711 8.703322 7.718052 8.098776 8.560100 7.949054 8.723078 6.593961 8.181293 9.087272 5.142139 8.721537 9.152395 4.901076 4.291429 3.740086 2.445766 2.884899 5.582420 0.000000 3.125840 3.607916 4.013789 6.847018 8.461896 2.112764 1.105955 2.178844 4.182571 4.305375 2.922936 3.204836 3.505809 5.445710 5.635997 4.620007 6.547650 6.626676 4.820627 5.886081 6.171953 7.177571 7.039796 6.293676 9.586883 0.000000 4.059353 2.458243 2.749600 7.115939 8.200861 2.072296 1.104142 2.186580 4.366867 3.998442 3.421562 2.561657 2.772119 5.761124 5.187060 4.108262 6.640518 6.403481 4.800569 5.084637 6.152620 6.846982 6.378433 6.923416 9.118402 1.796739 0.000000 2.560346 4.884751 3.338683 4.679853 6.317541 2.834736 2.185496 1.098730 4.407487 4.965324 2.974816 4.193527 2.219751 5.441747 6.343674 2.761115 6.721713 7.100493 2.641466 4.161290 3.984614 5.067307 5.121864 4.264674 7.506897 2.501703 3.095264 0.000000 4.116188 4.798078 2.641831 6.178441 7.395987 3.442796 2.141262 1.106908 5.550509 5.716902 4.192323 4.551470 2.135516 6.775802 7.050539 3.350159 7.936040 8.053172 3.880495 4.494512 5.256958 6.054157 5.722834 5.945845 8.396547 2.446807 2.474762 1.781674 0.000000 3.044167 5.760309 7.176575 5.099139 6.885141 4.242467 5.514987 5.935127 2.177754 3.451418 2.937730 4.537312 6.251242 1.094485 3.974698 5.906145 2.199707 3.468122 5.102768 6.791786 5.328302 6.318774 6.976585 4.521419 8.082132 5.752581 6.310430 5.460456 6.977345 0.000000 5.765465 3.057719 6.438341 8.320236 8.959285 4.252434 5.488365 6.562189 3.451488 2.176243 4.537921 2.933443 6.406935 3.974569 1.094381 6.714515 3.468879 2.201326 7.019101 7.130526 7.677250 8.052132 7.788871 8.353119 9.633667 6.064025 5.359644 6.963041 7.437757 5.068982 0.000000 5.340253 6.351855 8.559584 6.953330 8.115153 5.726518 7.179906 7.832171 3.410397 3.892147 4.789858 5.366723 7.889469 2.180022 3.453801 7.543600 1.095227 2.175481 6.998905 8.122544 7.076982 7.710955 8.204528 6.713171 9.030441 7.535487 7.709195 7.592950 8.902994 2.533960 4.366243 0.000000 6.349411 5.351995 8.267458 8.343407 9.056942 5.731343 7.171188 8.075753 3.893722 3.409837 5.369707 4.787755 7.952096 3.454033 2.180181 7.870378 2.175570 1.095197 7.773224 8.265408 8.069624 8.468943 8.557555 8.326509 9.750863 7.655814 7.348298 8.176229 9.085822 4.364950 2.536775 2.491693 0.000000 2.490861 5.647800 4.061485 2.734304 4.549604 3.563093 3.651781 2.703361 4.149270 4.992746 3.073099 4.725961 2.801945 4.801939 6.224672 2.189344 6.066168 6.672594 1.091810 3.442291 2.156492 3.440651 3.916141 2.516795 5.857315 4.168547 4.532303 1.964780 3.550372 4.622907 6.996012 6.773760 7.710789 0.000000 6.056919 5.651718 2.467193 5.323713 4.665282 5.217381 5.074357 4.195886 6.278314 6.160722 5.723892 5.511226 2.665034 7.186789 6.976013 2.161436 7.894066 7.800441 3.432036 1.094354 3.929272 3.449801 2.184096 6.190469 4.962412 6.106256 5.023564 4.687124 4.626682 7.553367 7.193553 8.728612 8.579349 4.336913 0.000000 7.029541 7.536427 4.875254 4.577970 2.767359 6.837320 7.008363 6.043836 7.192009 7.338802 6.883923 7.142678 4.663868 7.689818 7.966948 3.440567 8.285063 8.412952 3.918455 2.165143 3.457180 2.180992 1.093991 5.876839 2.564474 7.999001 7.192698 6.159855 6.619648 7.860379 8.328866 8.875906 9.084745 5.010117 2.510416 0.000000 3.756087 7.871652 6.310146 2.134446 4.627464 5.637341 5.754641 4.801199 5.679552 6.827404 4.770370 6.836674 5.058414 5.851902 7.966078 4.244697 7.140983 8.085663 2.884498 5.194506 2.777308 4.108448 5.140326 1.107457 6.070509 5.988813 6.737155 3.814292 5.416818 5.236629 8.876909 7.564707 9.082845 2.364617 6.215964 6.144218 0.000000 2.732841 6.880134 6.190883 2.141536 4.654990 4.719937 5.282137 4.744483 4.161031 5.409856 3.583115 5.727299 4.968010 4.121962 6.427838 4.178629 5.374616 6.392525 2.824909 5.146462 2.758984 4.106750 5.119798 1.106682 6.099071 5.589059 6.267855 3.872929 5.628964 3.471883 7.405567 5.761478 7.364780 2.265265 6.160925 6.132262 1.805413 0.000000 4.477646 8.660070 7.587460 2.047005 4.510146 6.512891 6.971945 6.237419 5.886299 7.149161 5.390299 7.520255 6.362462 5.626960 8.072718 5.362709 6.749262 7.877154 3.940275 6.103977 3.317969 4.445709 5.729880 1.099589 5.934024 7.241545 7.958393 5.300473 6.999180 4.821184 9.065588 6.919921 8.767622 3.610183 7.186113 6.624783 1.805470 1.809830 0.000000 8.313414 9.675083 7.010720 4.644758 2.134247 8.667731 8.876086 7.771285 8.718756 9.124458 8.426704 9.120108 6.584014 8.939245 9.728495 5.193044 9.548145 9.920664 5.129517 4.217387 4.109831 2.772115 2.874628 6.086741 1.106871 9.766289 9.231734 7.620895 8.325473 8.867094 10.222502 9.933248 10.555158 6.128156 4.759520 2.364396 6.399558 6.671021 6.513171 0.000000 8.526213 10.297645 8.175218 4.499585 2.045794 9.179064 9.619618 8.642007 8.773094 9.319056 8.687336 9.593675 7.593092 8.706109 9.793171 6.119204 9.200956 9.724022 5.718919 5.356339 4.439586 3.316177 3.954926 5.927857 1.099320 10.465051 10.091005 8.345377 9.338284 8.514743 10.384940 9.391873 10.276173 6.595358 6.057809 3.658676 6.478523 6.521438 6.084849 1.805398 0.000000 7.939446 8.950383 6.974053 4.636556 2.134238 8.155344 8.638657 7.795874 7.849923 8.162429 7.857758 8.376932 6.577381 7.936018 8.553970 5.191348 8.326662 8.622559 5.130667 4.212495 4.108328 2.770963 2.871635 6.084234 1.106887 9.586315 8.962669 7.701198 8.528341 7.965694 9.019014 8.645230 9.140638 6.124161 4.751056 2.361640 6.656084 6.428220 6.498241 1.810883 1.805610 0.000000 C19H17NO5 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 0 322.20699999999977 AuxInfo=1/0/N:25,24,17,18,14,15,20,23,8,7,19,16,9,10,13,22,21,11,12,6,3,1,2,5,4/E:(3,4)(5,6)(13,14)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42O1O1O1OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;;s9;s1s6s9;s2s6s10;s3s8;s9;s10;s13;s14;s15s17;s16;s16;s4s19;s5s21;s20s22;s4;s5;s7;s7;s8;s8;s14;s15;s17;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2896661 0.1524894 0.1300881 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= 17020 NPrTT= 88147 LenC2= 14629 LenP2D= 45658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.19901139496 -1163.20289718563 -0.003885790678 -1162.97754934958 0.225347836057 -1161.35955843015 1.617990919429 -1161.35987176357 -0.000313333420 -1159.80154761404 1.558324149533 -1157.99767171176 1.803875902276 -1153.88214718798 4.115524523777 -1163.02914467572 -9.146997487737 -1163.34206185704 -0.312917181321 -1163.52247343177 -0.180411574734 -1163.59057077225 -0.068097340474 -1163.62081725451 -0.030246482259 -1163.63015542299 -0.009338168485 -1163.63124768041 -0.001092257415 -1163.63143705751 -0.000189377103 -1163.63145808151 -0.000021023995 -1163.63146098511 -0.000002903600 -1163.63146250348 -0.000001518369 -1163.63146327578 -0.000000772305 -1163.63146345560 -0.000000179819 -1163.63146349382 -0.000000038224 -1163.63146349779 -0.000000003966 -1163.63146349965 -0.000000001864 -1163.63146350031 -0.000000000657 -1163.63146350042 -0.000000000106 -1163.63146350051 -0.000000000091 -1163.63146350 27 1.158136775130e+03 -6.977469846580e+03 2.525275956265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.74D+02 1.37D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.05D+02 3.26D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.11D-01 8.46D-02. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.15D-04 2.07D-03. 103 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 7.30D-08 2.67D-05. 13 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 9.51D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.61D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.887 33.136 259.336 -11.281 -7.499 210.249 391.238 135.061 566.529 -75.029 -74.562 476.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8067.900S Sun Dec 3 05:44:01 2017 -18.80309 -18.79247 -18.77602 -18.77458 -18.74201 -14.06228 -10.03370 -10.03109 -9.98105 -9.97646 -9.96946 -9.95728 -9.94995 -9.94553 -9.94518 -9.94476 -9.94157 -9.94071 -9.93994 -9.93954 -9.91498 -9.91421 -9.91168 -9.90807 -9.90770 -0.99117 -0.98534 -0.97394 -0.96466 -0.93682 -0.89083 -0.81372 -0.78239 -0.74714 -0.71297 -0.70881 -0.69643 -0.68566 -0.65126 -0.63591 -0.62805 -0.62146 -0.57973 -0.56630 -0.55788 -0.54696 -0.52142 -0.49918 -0.48439 -0.47701 -0.46153 -0.44850 -0.44321 -0.44201 -0.43916 -0.42780 -0.42274 -0.41625 -0.41218 -0.40928 -0.40738 -0.39373 -0.38905 -0.38621 -0.38359 -0.37627 -0.36944 -0.36075 -0.35322 -0.35193 -0.35094 -0.34600 -0.33923 -0.33748 -0.32709 -0.31721 -0.31569 -0.29173 -0.28352 -0.27714 -0.27263 -0.26198 -0.25935 -0.24764 -0.24388 -0.23014 -0.22034 -0.19474 -0.18558 -0.12707 -0.08705 -0.08186 -0.03428 -0.02599 0.00568 0.00805 0.02483 0.05783 0.07588 0.08323 0.08644 0.09225 0.09378 0.09826 0.10116 0.10648 0.11177 0.11638 0.12656 0.12665 0.13064 0.14142 0.14610 0.15499 0.15899 0.16245 0.16335 0.16708 0.16831 0.17316 0.18202 0.18627 0.18920 0.19401 0.19618 0.20459 0.21201 0.21517 0.22117 0.22669 0.23478 0.23779 0.24557 0.25611 0.25787 0.25946 0.26605 0.26938 0.27335 0.27816 0.28472 0.28859 0.29509 0.30313 0.30500 0.30975 0.31381 0.31881 0.32139 0.32712 0.32815 0.33079 0.34177 0.34527 0.34814 0.35155 0.35873 0.36221 0.36651 0.37057 0.37854 0.38219 0.39045 0.40339 0.40497 0.40911 0.41324 0.41702 0.42348 0.42932 0.43684 0.43977 0.44342 0.45863 0.45928 0.46918 0.47654 0.47897 0.48799 0.49452 0.50698 0.51868 0.52495 0.53476 0.54470 0.55870 0.57228 0.57826 0.58767 0.59453 0.59815 0.61116 0.62088 0.63342 0.65568 0.66204 0.66902 0.69114 0.71525 0.72152 0.73024 0.73599 0.74254 0.75981 0.77137 0.77878 0.78925 0.80965 0.81496 0.82212 0.83254 0.85002 0.86032 0.86616 0.87624 0.88931 0.89819 0.90976 0.91603 0.93439 0.94453 0.96581 0.97284 0.98263 0.99730 1.00409 1.01313 1.03595 1.04066 1.04923 1.05913 1.06766 1.08524 1.10038 1.10520 1.12231 1.12943 1.14624 1.15487 1.15961 1.17249 1.18073 1.18307 1.20877 1.21860 1.24278 1.25512 1.27777 1.33071 1.39193 1.42105 1.43929 1.46345 1.50609 1.67220 1.73093 1.76341 1.77685 1.80105 22.23889 22.29579 22.46385 22.50009 22.50842 22.52752 22.54392 22.55506 22.55717 22.56726 22.57663 22.63578 22.64647 22.66200 22.66967 22.68463 22.72951 22.76832 22.79474 31.49354 41.52814 41.54633 41.55993 41.56609 41.57707 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242548 -0.183835 -0.228162 -0.241521 -0.226998 -0.240004 -0.362255 -0.532491 0.202397 0.184521 0.124411 0.093593 0.096686 -0.356789 -0.353839 0.375582 -0.210154 -0.210580 -0.480952 -0.405135 0.182836 0.198657 -0.333288 -0.549660 -0.537703 0.244453 0.271029 0.257588 0.242028 0.264893 0.271515 0.238951 0.239712 0.270916 0.277971 0.246508 0.222131 0.247194 0.242366 0.225228 0.250132 0.224618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.242548 -0.183835 -0.228162 -0.241521 -0.226998 -0.240004 0.153227 -0.032875 0.202397 0.184521 0.124411 0.093593 0.096686 -0.091897 -0.082324 0.375582 0.028797 0.029132 -0.210037 -0.127164 0.182836 0.198657 -0.086781 0.162030 0.162275 0.00000 -2.47868776e-01 -1.89416375e+00 1.51386982e-01 2.25887445e+02 3.31361771e+01 2.59336220e+02 -1.12810399e+01 -7.49947496e+00 2.10249059e+02 -6.6872 -0.0003 -0.0002 0.0002 2.7770 8.6812 11.8444 21.7906 38.9921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4673 21.7483 38.9725 45.5208 72.9904 78.9453 98.1384 106.6478 135.8495 141.5480 171.7457 174.7679 176.3090 182.0010 230.1292 236.8545 239.3925 263.7321 267.2134 286.3371 322.5146 328.6930 340.3694 374.8864 377.3554 411.8201 440.3874 454.5305 461.8603 480.9416 495.4215 524.3761 541.0744 580.9410 588.9765 606.1377 648.4637 658.6230 680.0230 691.8349 710.7328 720.3256 737.0625 750.8692 785.5562 794.5477 824.6273 848.7871 856.9523 864.4419 877.4938 905.7468 924.3984 965.1351 973.7536 978.1502 983.3506 986.0097 1002.8554 1006.3256 1021.9943 1041.9554 1072.9783 1099.2175 1110.3938 1111.8746 1128.4263 1148.6106 1160.5801 1167.1637 1171.2350 1191.6222 1196.9263 1215.2016 1251.7347 1263.1233 1273.6487 1283.0990 1296.0614 1334.5261 1343.5244 1366.9939 1382.4246 1417.4002 1417.9515 1437.6523 1444.5134 1454.0832 1454.2025 1464.8199 1468.8418 1469.8323 1470.8592 1472.3614 1475.0188 1512.0745 1548.9950 1587.2513 1605.5028 1614.4379 1617.4056 1623.0694 1677.2214 2963.8060 2965.5498 3004.3233 3018.2880 3054.1868 3056.7935 3076.4715 3113.3281 3128.9310 3131.2969 3139.8061 3152.2470 3152.9122 3164.4411 3171.1292 3174.7435 3182.7087 6.3700 5.4258 5.7355 6.9980 4.8847 5.2053 3.8432 5.2420 4.5019 5.2244 6.7805 3.3296 3.3023 3.8285 1.8734 2.1659 3.0242 2.3427 1.7724 2.8971 6.1052 7.8690 5.2852 3.7227 4.1990 3.1894 4.0399 4.7976 3.2459 5.1796 5.0981 7.2433 4.3464 8.5352 4.6415 4.3757 5.0537 4.7879 5.7088 6.0301 3.0702 3.2887 5.1161 2.9514 5.2822 1.6313 1.4954 4.9264 5.0257 2.0871 2.5030 1.3965 3.6231 1.4099 1.4144 7.4606 3.4465 4.0422 3.0627 1.3489 2.2244 2.6072 2.6286 2.2456 1.2662 1.2592 1.7626 1.5723 1.3822 1.2373 2.0056 1.7476 2.0721 2.0209 2.0888 1.8637 2.0210 1.4977 1.5602 3.6782 1.4930 1.5653 3.8233 6.0603 4.3995 1.2238 1.2820 2.5884 2.4598 1.1733 1.0500 1.0527 1.0748 1.1339 1.0713 2.6013 8.2352 6.5678 6.9979 9.3294 7.8968 8.9925 11.8641 1.0328 1.0327 1.0615 1.0660 1.1039 1.1042 1.1022 1.0953 1.1002 1.0999 1.0864 1.0871 1.0906 1.0956 1.0956 1.1004 1.0897 0.0003 0.0015 0.0051 0.0085 0.0153 0.0191 0.0218 0.0351 0.0490 0.0617 0.1178 0.0599 0.0605 0.0747 0.0585 0.0716 0.1021 0.0960 0.0746 0.1399 0.3742 0.5009 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