Gaussian 09 GINC-KIMIK2133 CBGUSER 000004768 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.65169999999983 0 1 AuxInfo=1/0/N:8,16,21,14,15,19,20,11,12,17,18,10,6,5,7,4,9,13,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:43ClONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s1s6;s9;s9;s2;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29557.inp" -scrdir="/scratch/" chk=000004768.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000004768 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 7 13 4 5 6 7 8 22 9 23 24 10 25 26 27 28 29 30 31 11 12 32 33 14 34 15 35 17 18 16 36 16 37 38 19 39 20 40 21 41 21 42 43 1.7798 1.4224 1.37 1.4619 1.4625 1.4626 1.5291 1.529 1.093 1.5057 1.0965 1.0941 1.5208 1.0954 1.0959 1.0957 1.0987 1.0982 1.0937 1.0925 1.3879 1.3878 1.09 1.0947 1.3949 1.0864 1.395 1.0864 1.3904 1.3902 1.3947 1.086 1.395 1.0861 1.0861 1.395 1.0856 1.3949 1.0863 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 7 7 8 3 3 3 9 9 23 3 3 3 10 10 25 2 2 2 4 4 27 4 4 4 29 29 30 5 5 11 1 1 1 6 6 32 9 9 14 9 9 15 2 2 17 11 11 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 3 3 3 4 4 4 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 10 10 10 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 13 5 6 6 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 4 27 28 27 28 28 29 30 31 30 31 31 11 12 12 6 32 33 32 33 33 14 34 34 15 35 35 17 18 18 16 36 36 16 37 37 15 38 38 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 116.7739 110.4737 110.4808 110.4396 109.2431 110.077 111.5725 111.8136 103.9003 110.1091 111.8781 113.4119 112.7707 106.7386 105.553 105.9163 110.0033 109.8644 113.94 104.5206 111.3185 106.714 109.6948 113.6157 107.3408 111.5698 108.0589 106.2724 108.1931 114.1053 114.3345 104.9855 105.0932 109.3014 119.4987 119.4941 121.0073 110.29 103.0976 107.7941 114.0112 111.9743 109.1565 119.502 121.1485 119.3494 119.4978 121.4659 119.0298 119.6804 119.6774 120.6421 119.9898 120.002 120.0082 119.9899 120.0126 119.9972 120.0133 119.9986 119.9881 119.6797 122.7318 117.5561 119.6834 120.5388 119.7777 119.9952 120.0371 119.9661 119.9964 120.0006 120.003 120.0032 119.9926 120.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 3 3 23 23 24 24 3 3 3 25 25 25 26 26 26 5 5 12 12 5 5 11 11 9 9 34 34 9 9 35 35 2 2 18 18 2 2 17 17 11 11 36 36 12 12 37 37 13 13 39 39 13 13 40 40 17 17 41 41 18 18 42 42 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 27 28 17 18 7 8 22 7 8 22 9 23 24 9 23 24 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 11 12 1 32 33 1 32 33 1 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 19 39 19 39 20 40 20 40 15 38 15 38 14 38 14 38 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 151.9597 26.3212 -90.8658 29.9991 -149.9552 -63.1352 60.0009 -177.4426 174.36 -62.5039 60.0526 177.4732 -61.7251 58.6624 -59.9979 60.8038 -178.8087 -56.3951 -170.9288 69.403 -178.9198 66.5464 -53.1218 -58.0643 68.7367 -174.788 179.8385 -53.3605 63.1148 61.1171 -172.082 -55.6067 175.936 -67.6258 59.2278 -62.4462 53.992 -179.1544 52.5212 168.9594 -64.187 -90.0187 89.9921 145.3782 -34.611 32.9852 -147.004 -179.3268 65.2575 -59.2924 -61.4334 -176.8491 58.601 53.4 -62.0157 173.4344 -179.9799 0.1671 0.0091 -179.8438 179.988 0.9318 -0.001 -179.0573 -0.0159 -179.9613 179.8397 -0.1057 -0.0002 -179.8005 179.0791 -0.7211 -179.9541 2.167 -0.0003 -177.8791 179.9619 0.0551 0.0081 -179.8987 0.0147 179.9638 179.9601 -0.0908 -0.0066 -179.9557 179.7936 -0.1554 -0.0024 -179.5315 177.985 -1.5441 -0.0132 -179.9889 179.8943 -0.0814 -0.0027 -179.8971 179.5267 -0.3677 0.0105 179.9049 179.9863 -0.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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= 15225 NPrTT= 75972 LenC2= 13418 LenP2D= 42090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.34D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00376 0.00388 0.00424 0.00498 0.00898 0.01019 0.01118 0.01283 0.01739 0.01966 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02171 0.02178 0.02181 0.02189 0.02193 0.02212 0.02226 0.02251 0.02474 0.03893 0.04801 0.04984 0.05108 0.05319 0.05429 0.05612 0.05690 0.05765 0.05792 0.05923 0.06089 0.06732 0.09025 0.10379 0.11198 0.12870 0.13654 0.13721 0.15297 0.15824 0.15892 0.15927 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16006 0.16019 0.16053 0.16206 0.16447 0.17895 0.18602 0.21065 0.21497 0.21976 0.21993 0.22008 0.22219 0.22610 0.22785 0.23110 0.23550 0.23880 0.24158 0.25173 0.26133 0.27185 0.28703 0.29454 0.30578 0.31008 0.33176 0.33582 0.33842 0.34027 0.34164 0.34224 0.34252 0.34344 0.34407 0.34493 0.34511 0.34778 0.34834 0.35227 0.35243 0.35256 0.35262 0.35268 0.35272 0.35279 0.35290 0.35310 0.35502 0.37731 0.39727 0.40998 0.41461 0.42332 0.42344 0.43073 0.43193 0.45346 0.46427 0.46481 0.46576 0.46956 0.47062 0.47412 0.48239 0.51312 RFO step: Lambda=-1.60879086D-07. 1 2 3 0.00241951 0.00000495 0.00000000 0.00000428 0.00000410 0.00000410 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 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.59974 2.77836 2.65859 2.78757 2.77617 2.77646 2.91336 2.93995 2.09214 2.89602 2.10817 2.09476 2.90824 2.08890 2.09959 2.09771 2.09698 2.08983 2.08990 2.08700 2.68042 2.67588 2.07790 2.07557 2.66809 2.07236 2.67337 2.07469 2.67838 2.67884 2.67530 2.07130 2.67084 2.07128 2.07093 2.67396 2.06728 2.66153 2.06858 2.66762 2.07111 2.67837 2.07055 2.06908 2.05928 2.09035 2.04945 2.05679 1.95855 1.98943 1.85387 1.92192 1.85149 1.88026 1.99201 1.95482 1.88074 1.89496 1.88817 1.84637 1.91739 1.91577 1.95306 1.90468 1.90604 1.86576 1.87407 1.91969 1.91318 1.93741 1.92280 1.89669 1.94138 1.95203 1.91710 1.88229 1.88590 1.88288 2.10343 2.10277 2.07632 1.91416 1.84681 1.84810 1.95828 1.95561 1.93427 2.10282 2.07488 2.10537 2.10615 2.08689 2.09014 2.17180 2.01084 2.10054 2.09885 2.09045 2.09389 2.09520 2.09306 2.09491 2.08700 2.09842 2.09774 2.08028 2.11645 2.08645 2.08954 2.07279 2.12085 2.11008 2.07904 2.09406 2.10369 2.08380 2.09570 2.08225 2.10047 2.10047 3.13521 1.02514 -1.05928 -0.00808 3.13484 -1.24189 0.95796 3.02551 2.34374 -1.73960 0.32795 2.34636 -1.77468 0.24901 -1.24110 0.92104 2.94473 -1.54188 2.64688 0.57838 2.03507 -0.05936 -2.12786 -1.18028 0.91857 3.02036 2.86686 -1.31747 0.78431 0.83695 2.93580 -1.24560 2.99837 -1.17887 0.91127 -1.06587 1.04008 3.13022 0.94595 3.05189 -1.14115 -0.74551 2.43568 -2.93951 0.24169 1.34768 -1.75431 3.03971 0.99261 -1.19640 -1.14231 3.09378 0.90477 0.89154 -1.15556 2.93862 -3.09373 0.06453 0.00886 -3.11607 3.09627 -0.04940 -0.00634 3.13119 -0.00501 3.13732 3.11962 -0.02123 -0.00005 3.13542 -3.13757 -0.00209 -3.13872 0.00290 0.00149 -3.14008 3.13978 -0.00408 -0.00055 3.13877 -0.00148 -3.13667 3.13937 0.00418 0.00399 3.13919 -3.13148 0.00372 -0.00131 3.14045 3.14025 -0.00118 -0.00059 3.14059 -3.13985 0.00133 0.00020 -3.14093 -3.14156 0.00049 0.00077 -3.14129 -3.14041 0.00072 -0.00006 -0.00007 -0.00001 0.00010 -0.00002 0.00001 -0.00003 -0.00008 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 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0.00046 0.00044 0.00097 0.00128 0.00126 0.00043 0.00051 0.00057 -0.00043 -0.00034 -0.00029 -0.00061 -0.00048 -0.00058 0.00023 0.00037 0.00027 0.00017 0.00007 0.00005 0.00003 -0.00007 -0.00009 -0.00019 -0.00029 -0.00031 -0.00024 -0.00024 -0.00012 -0.00017 -0.00017 -0.00005 -0.00005 -0.00005 0.00007 0.00094 0.00112 0.00075 0.00094 0.00085 0.00103 0.00067 0.00056 0.00057 0.00070 0.00059 0.00060 0.00078 0.00067 0.00068 0.00025 0.00010 0.00007 -0.00008 -0.00030 -0.00029 -0.00012 -0.00011 0.00004 0.00003 0.00018 0.00017 0.00008 0.00008 0.00007 0.00007 0.00004 -0.00022 -0.00015 -0.00041 -0.00004 -0.00006 0.00013 0.00012 -0.00008 -0.00009 -0.00007 -0.00008 0.00002 0.00003 0.00002 0.00004 0.00006 0.00001 0.00031 0.00027 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00009 0.00005 -0.00006 -0.00002 -0.00006 -0.00002 -0.00011 -0.00009 0.00003 0.00010 -0.00002 -0.00005 -0.00010 -0.00019 0.00004 0.00014 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00004 -0.00001 0.00006 -0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00008 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00025 0.00015 0.00006 0.00015 -0.00011 -0.00013 0.00015 -0.00020 -0.00001 0.00035 0.00037 -0.00020 0.00004 -0.00017 0.00000 -0.00007 0.00027 -0.00023 0.00017 0.00004 -0.00017 -0.00009 0.00007 0.00013 0.00004 0.00019 -0.00030 -0.00012 0.00013 -0.00006 0.00004 -0.00001 -0.00002 -0.00008 0.00000 0.00006 -0.00006 0.00007 -0.00007 -0.00001 -0.00030 0.00014 0.00018 0.00001 0.00004 -0.00006 0.00004 -0.00012 0.00008 0.00013 -0.00008 -0.00005 0.00002 -0.00007 0.00005 -0.00001 0.00008 -0.00007 -0.00001 0.00007 -0.00006 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00229 0.00194 0.00198 -0.00170 -0.00157 0.00105 0.00058 0.00104 0.00013 -0.00034 0.00011 -0.00145 -0.00154 -0.00171 -0.00054 -0.00063 -0.00080 -0.00024 -0.00032 -0.00016 -0.00115 -0.00123 -0.00107 -0.00019 0.00012 -0.00011 0.00023 0.00054 0.00031 -0.00007 0.00024 0.00001 0.00091 0.00095 0.00083 0.00050 0.00053 0.00041 0.00057 0.00060 0.00048 0.00077 0.00061 0.00089 0.00072 0.00106 0.00090 0.00049 0.00071 0.00061 0.00040 0.00062 0.00052 0.00022 0.00044 0.00034 -0.00021 0.00020 -0.00005 0.00037 0.00019 0.00006 0.00003 -0.00010 0.00001 0.00021 -0.00041 -0.00021 0.00003 -0.00007 0.00016 0.00006 0.00017 0.00007 0.00004 -0.00006 -0.00021 -0.00013 -0.00009 -0.00001 0.00005 0.00010 -0.00015 -0.00010 -0.00007 -0.00012 0.00003 -0.00002 0.00004 0.00000 0.00014 0.00009 0.00007 0.00007 -0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00007 0.00000 -0.00008 0.00000 -0.00008 0.00000 -0.00015 -0.00007 0.00042 -0.00015 0.00005 -0.00005 -0.00039 0.00003 0.00024 0.00004 0.00007 0.00004 0.00003 -0.00001 0.00006 0.00003 0.00004 0.00002 0.00000 -0.00013 0.00017 0.00001 0.00001 0.00014 0.00001 -0.00005 0.00001 0.00014 -0.00005 -0.00009 0.00002 0.00012 0.00002 0.00001 -0.00005 0.00001 0.00008 0.00000 0.00007 0.00000 -0.00005 0.00002 0.00000 0.00025 -0.00003 -0.00006 0.00012 -0.00026 -0.00013 -0.00005 0.00012 -0.00009 0.00044 0.00028 -0.00001 0.00006 -0.00016 -0.00008 -0.00012 0.00029 -0.00013 0.00002 -0.00013 -0.00008 0.00001 0.00002 0.00008 0.00013 0.00016 -0.00024 -0.00016 0.00011 0.00007 0.00002 -0.00007 -0.00009 -0.00004 0.00009 -0.00008 -0.00002 -0.00017 -0.00001 0.00011 0.00000 -0.00002 0.00008 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00006 0.00004 -0.00010 0.00004 -0.00010 0.00006 0.00000 0.00007 -0.00007 -0.00002 0.00007 -0.00004 0.00009 -0.00009 -0.00001 0.00002 0.00016 -0.00017 -0.00002 -0.00001 0.00003 0.00007 -0.00010 0.00003 -0.00005 0.00005 0.00001 0.00395 0.00369 0.00375 -0.00330 -0.00299 0.00120 0.00104 0.00147 0.00110 0.00094 0.00137 -0.00103 -0.00103 -0.00115 -0.00097 -0.00098 -0.00109 -0.00086 -0.00080 -0.00074 -0.00092 -0.00086 -0.00080 -0.00002 0.00019 -0.00006 0.00026 0.00047 0.00022 -0.00027 -0.00005 -0.00030 0.00068 0.00071 0.00071 0.00032 0.00036 0.00036 0.00052 0.00055 0.00056 0.00171 0.00173 0.00164 0.00166 0.00191 0.00192 0.00116 0.00128 0.00118 0.00110 0.00121 0.00112 0.00100 0.00111 0.00102 0.00004 0.00030 0.00002 0.00029 -0.00011 -0.00023 -0.00010 -0.00021 0.00005 0.00023 -0.00023 -0.00004 0.00011 0.00001 0.00023 0.00012 0.00021 -0.00015 -0.00011 -0.00047 -0.00025 -0.00019 0.00004 0.00011 -0.00003 0.00001 -0.00022 -0.00018 -0.00005 -0.00009 0.00006 0.00001 0.00010 0.00001 0.00045 0.00036 0.00005 0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00008 0.00012 -0.00006 -0.00011 -0.00006 -0.00010 3.59974 2.77821 2.65852 2.78799 2.77601 2.77651 2.91331 2.93955 2.09217 2.89626 2.10820 2.09483 2.90828 2.08893 2.09957 2.09777 2.09701 2.08987 2.08993 2.08700 2.68029 2.67604 2.07791 2.07557 2.66823 2.07237 2.67332 2.07470 2.67852 2.67879 2.67521 2.07132 2.67096 2.07129 2.07094 2.67391 2.06729 2.66161 2.06859 2.66769 2.07111 2.67832 2.07056 2.06908 2.05953 2.09031 2.04940 2.05692 1.95829 1.98930 1.85382 1.92204 1.85140 1.88069 1.99230 1.95481 1.88080 1.89479 1.88809 1.84625 1.91769 1.91564 1.95308 1.90455 1.90597 1.86577 1.87409 1.91977 1.91331 1.93757 1.92256 1.89654 1.94149 1.95210 1.91712 1.88222 1.88580 1.88284 2.10353 2.10269 2.07630 1.91399 1.84680 1.84821 1.95828 1.95559 1.93435 2.10281 2.07485 2.10539 2.10616 2.08687 2.09015 2.17187 2.01088 2.10044 2.09888 2.09035 2.09395 2.09520 2.09313 2.09484 2.08698 2.09849 2.09770 2.08037 2.11637 2.08644 2.08955 2.07295 2.12068 2.11006 2.07904 2.09409 2.10376 2.08370 2.09573 2.08219 2.10052 2.10047 3.13916 1.02883 -1.05553 -0.01138 3.13184 -1.24069 0.95900 3.02698 2.34484 -1.73866 0.32932 2.34534 -1.77571 0.24786 -1.24207 0.92006 2.94364 -1.54274 2.64607 0.57764 2.03415 -0.06022 -2.12865 -1.18030 0.91877 3.02030 2.86712 -1.31700 0.78453 0.83668 2.93575 -1.24590 2.99904 -1.17817 0.91198 -1.06554 1.04043 3.13058 0.94647 3.05245 -1.14059 -0.74380 2.43741 -2.93786 0.24335 1.34959 -1.75239 3.04088 0.99389 -1.19522 -1.14121 3.09499 0.90589 0.89254 -1.15445 2.93964 -3.09369 0.06483 0.00888 -3.11578 3.09615 -0.04962 -0.00644 3.13097 -0.00497 3.13755 3.11939 -0.02127 0.00006 3.13543 -3.13734 -0.00197 -3.13851 0.00275 0.00137 -3.14055 3.13953 -0.00427 -0.00051 3.13888 -0.00151 -3.13666 3.13915 0.00400 0.00394 3.13910 -3.13142 0.00374 -0.00121 3.14046 3.14070 -0.00081 -0.00054 3.14063 -3.13987 0.00131 0.00018 -3.14090 -3.14149 0.00062 0.00070 -3.14140 -3.14047 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.008813 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.297213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 7 13 4 5 6 7 8 22 9 23 24 10 25 26 27 28 29 30 31 11 12 32 33 14 34 15 35 17 18 16 36 16 37 38 19 39 20 40 21 41 21 42 43 1.9049 1.4702 1.4069 1.4751 1.4691 1.4692 1.5417 1.5558 1.1071 1.5325 1.1156 1.1085 1.539 1.1054 1.1111 1.1101 1.1097 1.1059 1.1059 1.1044 1.4184 1.416 1.0996 1.0983 1.4119 1.0966 1.4147 1.0979 1.4173 1.4176 1.4157 1.0961 1.4133 1.0961 1.0959 1.415 1.094 1.4084 1.0946 1.4116 1.096 1.4173 1.0957 1.0949 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 5 3 3 3 7 7 8 3 3 3 9 9 23 3 3 3 10 10 25 2 2 2 4 4 27 4 4 4 29 29 30 5 5 11 1 1 1 6 6 32 9 9 14 9 9 15 2 2 17 11 11 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 3 3 3 4 4 4 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 10 10 10 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 13 5 6 6 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 4 27 28 27 28 28 29 30 31 30 31 31 11 12 12 6 32 33 32 33 33 14 34 34 15 35 35 17 18 18 16 36 36 16 37 37 15 38 38 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 117.988 119.768 117.425 117.8456 112.2165 113.9859 106.2191 110.118 106.0828 107.7308 114.1338 112.0028 107.7587 108.5729 108.184 105.789 109.8586 109.7658 111.9022 109.1299 109.2083 106.9 107.3761 109.9901 109.617 111.0055 110.1685 108.6725 111.2328 111.843 109.8416 107.8471 108.054 107.8813 120.5178 120.4799 118.9642 109.6733 105.8142 105.8884 112.2012 112.0483 110.8255 120.4825 118.8816 120.6289 120.6736 119.5699 119.7561 124.4353 115.2126 120.3521 120.255 119.774 119.9709 120.0463 119.9235 120.0292 119.5764 120.2307 120.1918 119.1913 121.2638 119.5449 119.7216 118.7622 121.516 120.8986 119.1204 119.981 120.5324 119.3928 120.0747 119.3039 120.3482 120.3478 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 3 3 23 23 24 24 3 3 3 25 25 25 26 26 26 5 5 12 12 5 5 11 11 9 9 34 34 9 9 35 35 2 2 18 18 2 2 17 17 11 11 36 36 12 12 37 37 13 13 39 39 13 13 40 40 17 17 41 41 18 18 42 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 27 28 17 18 7 8 22 7 8 22 9 23 24 9 23 24 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 11 12 1 32 33 1 32 33 1 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 19 39 19 39 20 40 20 40 15 38 15 38 14 38 14 38 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 179.6342 58.7361 -60.692 -0.4628 179.6129 -71.1551 54.8869 173.3487 134.2864 -99.6716 18.7902 134.4368 -101.6817 14.2672 -71.1097 52.7718 168.7207 -88.3431 151.6548 33.1386 116.6011 -3.4011 -121.9172 -67.6252 52.6304 173.0538 164.259 -75.4855 44.9379 47.9536 168.2092 -71.3674 171.7937 -67.5445 52.2119 -61.0697 59.5921 179.3485 54.1988 174.8606 -65.383 -42.7147 139.5543 -168.4213 13.8477 77.2164 -100.5147 174.1627 56.8724 -68.5485 -65.4493 177.2604 51.8395 51.0817 -66.2087 168.3704 -177.2577 3.6973 0.5074 -178.5376 177.4029 -2.8302 -0.363 179.4039 -0.2873 179.7552 178.7409 -1.2165 -0.0028 179.6466 -179.7693 -0.1199 -179.8355 0.1662 0.0852 -179.9131 179.8963 -0.2338 -0.0313 179.8385 -0.0845 -179.7181 179.8728 0.2393 0.2286 179.8623 -179.4204 0.2133 -0.0752 179.9343 179.9231 -0.0674 -0.0339 179.9425 -179.9001 0.0763 0.0112 -179.962 -179.9984 0.0283 0.044 -179.9828 -179.9323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.65169999999983 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4.584689 3.483280 4.876200 2.754321 4.720959 5.829886 5.768503 2.836527 4.077094 4.189510 5.103650 5.159023 3.067510 3.831444 2.244901 4.805234 4.659193 0.000000 6.645668 2.118606 3.454623 2.188118 4.153635 4.597534 1.109676 2.667088 5.115406 4.972807 5.012865 6.456100 2.762204 6.277450 7.485116 7.411821 2.864822 4.075688 4.216866 5.108933 5.176136 2.546734 4.947206 3.653552 5.512465 4.754047 1.803430 0.000000 6.645895 4.041097 3.487370 2.211230 4.157536 4.344872 2.810213 1.105890 5.589762 5.306271 6.067267 6.705626 5.096856 7.470789 8.001846 8.337883 5.337019 6.301153 6.691427 7.473855 7.651762 2.482467 4.411211 3.801286 5.111730 4.027847 3.359494 2.485078 0.000000 6.768923 4.208315 2.898646 2.218954 2.916570 4.056035 2.807590 1.105928 4.362772 5.242041 5.085931 5.310263 5.248454 6.451409 6.633747 7.125554 5.381027 6.532179 6.749603 7.688812 7.792161 3.103596 3.057727 2.338516 4.535594 4.079104 2.768253 2.958586 1.787662 0.000000 5.741020 4.597148 2.753546 2.192355 3.306682 3.284458 3.498310 1.104395 4.817870 4.592488 5.609734 5.723529 5.880956 7.002089 7.096810 7.653118 6.364172 6.969712 7.775568 8.270727 8.632981 2.534038 3.185971 3.325192 3.793732 2.861362 3.901567 3.711423 1.788770 1.786842 0.000000 2.445270 2.894026 2.725489 3.067027 4.016799 2.203714 3.608185 4.483373 4.329873 1.099576 4.015811 5.504738 4.011587 5.004957 6.265415 6.056242 5.328203 4.127563 6.444483 5.497736 6.527314 2.532154 4.692748 4.667652 3.101334 2.580286 4.309444 4.385121 4.999324 5.227885 4.645911 0.000000 2.445519 3.750961 2.814488 3.853606 3.550512 2.200876 4.370041 5.225491 3.270306 1.098342 2.913948 4.192837 4.714209 3.638164 4.726638 4.495223 5.939201 4.774443 6.984589 6.030185 7.035080 3.776889 4.175153 4.420583 2.483077 3.097935 4.671757 5.377279 6.006767 5.700636 5.318694 1.809463 0.000000 5.068856 2.689786 2.717728 3.452199 2.750935 3.478874 3.112346 4.763286 2.171901 3.269415 1.096644 3.431104 3.222590 2.184891 3.921166 3.449148 4.005562 3.713236 5.004117 4.773806 5.339968 3.982035 3.804838 3.014671 3.842419 4.480971 2.823977 4.174822 5.519240 4.803972 5.319940 3.362320 2.699794 0.000000 6.390037 6.375815 4.021298 5.284541 2.760058 4.362630 5.887296 5.623033 2.178253 5.233968 3.437467 1.097880 7.272599 3.918332 2.179075 3.442598 7.752051 8.010865 8.864508 9.087309 9.484124 6.076772 2.364555 3.310208 3.643888 5.166973 5.357466 6.849708 6.714979 5.226915 5.545742 6.053275 4.853429 4.337183 0.000000 6.338451 4.909337 5.047691 5.957883 4.736486 5.480691 5.541196 7.224958 3.447416 4.959650 2.175274 3.916545 4.928579 1.096087 3.439042 2.180828 5.536755 4.877674 6.033880 5.440741 5.998651 6.436224 5.585495 5.043339 5.503551 6.569026 5.095025 6.538768 8.015932 7.147008 7.719469 5.220974 3.976971 2.514992 5.014412 0.000000 7.419639 7.586419 5.847497 7.173660 4.738349 6.067433 7.464623 7.815495 3.449997 6.414730 3.920750 2.179386 8.179490 3.439781 1.096072 2.179318 8.653948 8.618296 9.497311 9.463453 9.882343 7.899983 4.715972 5.227655 5.350264 7.040864 6.839109 8.503438 8.879677 7.437697 7.869857 7.243355 5.653286 5.017136 2.506345 4.347275 0.000000 7.406313 7.026143 6.241246 7.440912 5.472304 6.514341 7.337668 8.456504 3.940615 6.313450 3.445233 3.443923 7.257468 2.183452 2.180909 1.095887 7.760578 7.358071 8.315468 7.943833 8.408496 8.049533 5.927985 5.886273 6.102898 7.612236 6.743962 8.386711 9.411901 8.205135 8.746863 6.920086 5.308024 4.356361 4.348621 2.515035 2.512989 0.000000 8.062622 2.789734 4.912405 4.127302 5.182211 6.172549 2.597359 4.769213 5.595555 6.251447 5.066169 6.861902 2.194300 5.971180 7.559749 7.173349 1.093957 3.457770 2.173837 3.925912 3.443467 4.626217 6.157019 4.498716 6.962911 6.640742 2.336870 2.379253 4.726117 4.661502 5.848445 5.670763 6.272350 4.224317 7.476614 5.954388 8.585092 7.971412 0.000000 5.497815 2.562809 4.943130 4.784075 5.850144 5.259852 4.030465 6.250587 5.762556 4.247034 4.702835 7.046449 2.168204 5.245012 7.422660 6.636941 3.441259 1.094646 3.918245 2.189458 3.454458 4.526146 6.882916 6.006611 6.101703 5.802861 4.512214 4.499753 6.458143 6.745919 6.921177 3.418254 4.107407 3.687171 7.911204 4.811793 8.495994 7.247875 4.351457 0.000000 9.833002 4.660953 7.167609 6.508070 7.390858 8.324694 4.968214 7.248416 7.469275 8.101469 6.620910 8.641156 3.432886 7.118167 9.032651 8.342142 2.170899 3.919791 1.095984 3.437154 2.177192 6.874603 8.423294 6.749550 9.100542 8.871986 4.707706 4.742101 7.139094 7.134139 8.323715 7.436329 7.945489 5.802761 9.401565 6.751550 10.030647 8.901455 2.487799 5.014167 0.000000 7.898090 4.552017 7.214968 6.967846 7.897796 7.701003 5.867655 8.321574 7.618339 6.707035 6.369249 8.810850 3.434328 6.540236 8.938723 7.904258 3.927729 2.167707 3.436598 1.095686 2.183073 6.833650 8.992368 7.857359 8.488284 8.292387 6.106679 6.107297 8.408375 8.662839 9.134305 5.930731 6.405022 5.447080 9.773826 5.785972 9.974549 8.276212 5.021597 2.518482 4.346517 0.000000 9.790308 5.329568 8.103878 7.642890 8.526905 8.961413 6.224486 8.723839 8.334447 8.305057 7.179819 9.501606 3.926206 7.380699 9.658497 8.682039 3.450444 3.445554 2.180233 2.185357 1.094908 7.760933 9.633144 8.159803 9.748937 9.564503 6.186412 6.204852 8.685747 8.822815 9.709388 7.560406 8.021138 6.310762 10.420056 6.693708 10.670226 9.054058 4.344858 4.362437 2.512531 2.519613 0.000000 0.2804306 0.1746901 0.1518010 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= 248 248 248 248 248 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 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 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= 15225 NPrTT= 75972 LenC2= 13413 LenP2D= 41845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1287.53677558417 -1287.65507505104 -0.118299466870 -1287.85863468017 -0.203559629128 -1287.86314966470 -0.004514984536 -1287.87565141144 -0.012501746735 -1287.87619354412 -0.000542132683 -1287.87621569773 -0.000022153612 -1287.87622153076 -0.000005833026 -1287.87643398375 -0.000212452988 -1287.87643529863 -0.000001314884 -1287.87643489389 0.000000404746 -1287.87643566540 -0.000000771517 -1287.87643567703 -0.000000011628 -1287.87643567812 -0.000000001084 -1287.87643567826 -0.000000000140 -1287.87643567829 -0.000000000038 -1287.87643567828 0.000000000015 -1287.87643568 17 1.283867893269e+03 -6.555585705520e+03 2.215418735174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91651061e-01 -5.35277948e-02 -1.06616968e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043240827 0.007674268 0.012431851 -0.017314611 -0.002813376 0.024706201 -0.003917779 -0.003575088 0.007245357 0.011571247 -0.004083345 -0.008256047 -0.001676614 -0.024079285 -0.001128669 -0.001510979 -0.003529106 0.025188171 -0.001844098 0.025466982 -0.016324675 0.016672820 0.025681082 -0.011183467 0.011428326 0.019875760 -0.007250583 0.023523970 0.003524174 -0.004990822 0.008099751 -0.009444130 0.007333170 -0.014546523 -0.004671414 -0.004241466 0.000820090 0.004235623 -0.005810999 0.006692039 -0.008636864 0.006232445 -0.012638859 -0.001783505 -0.002348576 -0.006711058 -0.010952125 0.004275891 0.015184859 0.001215109 -0.017274684 -0.006255741 -0.006493618 0.017878321 0.005710389 -0.000784920 -0.005259030 0.000333731 -0.003821238 0.006422368 0.012893931 -0.010703566 -0.002969511 -0.004627796 0.002067642 0.006511883 -0.006197728 0.006831054 -0.009649511 0.008164571 0.004823838 0.002574030 -0.001100718 -0.007559842 -0.001910283 -0.006981088 0.005106591 -0.009108839 0.001667279 -0.007878143 -0.002251655 0.002092887 0.008336019 -0.006116132 0.002637658 0.007068887 -0.003176003 -0.001098938 -0.005871050 -0.002524656 -0.006097052 -0.001783148 0.002867941 0.006192283 0.003149534 -0.002914282 0.003639368 -0.003518363 0.000800777 0.006375167 0.003388153 0.000223330 -0.001353931 0.005780537 -0.003668458 0.003360212 -0.005209857 0.003049857 -0.006708970 -0.000974124 -0.000971827 -0.003204142 -0.005666197 0.001993474 -0.003432517 0.005206247 -0.002400695 -0.005448754 0.002335173 0.002970697 0.003914861 0.000708810 -0.005132932 0.000103834 -0.004232175 0.004763291 0.004829449 -0.004411000 -0.000605254 0.043240827 0.009435545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1287.91961877920 -1287.91968621477 -0.000067435569 -1287.91968442311 0.000001791662 -1287.91972482379 -0.000040400681 -1287.91972523726 -0.000000413473 -1287.91972515251 0.000000084746 -1287.91972535682 -0.000000204305 -1287.91972536615 -0.000000009331 -1287.91972536676 -0.000000000614 -1287.91972536679 -0.000000000023 -1287.91972536676 0.000000000025 -1287.91972537 11 1.282270359939e+03 -6.505753603032e+03 2.191628231316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.669136 -18.795041 -13.995517 -9.967166 -9.959925 -9.947979 -9.936889 -9.934899 -9.930719 -9.911599 -9.911338 -9.909919 -9.909631 -9.905321 -9.905298 -9.903872 -9.903762 -9.903367 -9.903268 -9.899197 -9.898079 -9.147783 -6.973110 -6.960205 -6.959954 -0.971322 -0.850996 -0.776350 -0.773440 -0.750926 -0.722491 -0.693766 -0.680779 -0.674121 -0.670974 -0.649608 -0.628188 -0.605664 -0.563661 -0.550070 -0.544597 -0.537048 -0.533172 -0.503496 -0.487562 -0.464156 -0.455960 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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0.91311 0.01900 0.09985 0.10655 1.17430 0.81415 0.72744 0.70005 0.93306 0.84715 0.86531 0.26802 0.06933 0.14791 1.17434 0.81424 0.73568 0.61395 0.88516 0.93444 0.81363 0.16616 0.18042 0.01970 1.17442 0.81407 0.74488 0.63748 0.91696 0.92995 0.73701 0.10940 0.15777 0.07053 1.17425 0.81428 0.72437 0.69939 0.92260 0.90200 0.88170 0.23558 0.19052 0.15945 1.17443 0.81394 0.75770 0.39214 0.88318 0.87630 0.81555 -0.16639 -0.10065 0.05478 1.17455 0.81399 0.74286 0.76380 0.87883 0.92520 0.75746 0.19159 0.24438 0.07713 1.17438 0.81396 0.75198 0.57094 0.89745 0.90330 0.81333 0.21611 0.06606 0.17426 1.17439 0.81406 0.75055 0.55785 0.89117 0.90024 0.82164 0.18261 0.12946 0.24212 1.17447 0.81405 0.77838 0.28813 0.77747 0.79392 0.95836 0.02692 0.12601 -0.12740 1.17442 0.81413 0.75537 0.52541 0.88872 0.89744 0.81725 0.09927 0.04043 0.22213 1.17442 0.81415 0.75571 0.52089 0.89583 0.89587 0.81047 0.14211 0.05959 0.14987 1.17442 0.81417 0.75524 0.53437 0.87673 0.91199 0.81318 0.03438 0.15819 0.17166 1.17432 0.81417 0.74783 0.51968 0.88024 0.83607 0.92127 0.07821 0.20906 0.16980 1.17435 0.81412 0.74962 0.54965 0.89268 0.82381 0.91083 0.14045 0.19846 0.13907 1.17442 0.81412 0.75482 0.53497 0.87327 0.79705 0.92937 0.11565 0.17949 0.04771 1.17443 0.81416 0.75753 0.51409 0.86689 0.79681 0.93587 0.04223 0.17791 0.11791 1.17439 0.81420 0.75253 0.52924 0.88989 0.81958 0.90205 0.16902 0.22373 -0.01701 0.51558 0.25522 0.51419 0.26940 0.51428 0.27119 0.51333 0.25165 0.51330 0.26297 0.51462 0.27474 0.51321 0.27628 0.50931 0.26982 0.51107 0.28057 0.50948 0.25840 0.51052 0.21401 0.51145 0.20103 0.51196 0.21180 0.51630 0.25275 0.51597 0.25351 0.51624 0.25897 0.51594 0.25608 0.51718 0.23419 0.51187 0.23786 0.51610 0.26021 0.51583 0.25542 0.51563 0.25548 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 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.100160 -0.282629 -0.112975 -0.113427 -0.546733 -0.337735 -0.292469 -0.704152 0.499018 -0.569797 -0.381768 -0.464092 0.389694 -0.234573 -0.218923 -0.244329 -0.350648 -0.393037 -0.220873 -0.197846 -0.257627 0.229202 0.216407 0.214529 0.235024 0.223729 0.210636 0.210505 0.220872 0.208358 0.232120 0.275475 0.287516 0.276238 0.230953 0.230519 0.224794 0.227975 0.248626 0.250271 0.223694 0.228750 0.228891 0.00000 5.61569719e-01 -6.49183078e-02 -1.59715519e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4274 -0.1650 -4.0596 4.3064 -130.6391 -129.8327 -134.9693 1.8725 9.4988 -12.8643 1.1746 1.9810 -3.1556 1.8725 9.4988 -12.8643 85.6098 -73.5628 -93.7959 15.9718 -72.8350 -65.6031 69.9849 -39.6317 -31.1941 9.2558 -5812.6452 -2911.4222 -2104.8464 -31.2473 95.0870 177.7564 -220.8679 83.3389 -213.6694 -1465.1343 -1337.2870 -912.8561 -103.6356 21.7901 51.6306 0 -1287.9197254 4.148E-9 3.67E-5 0.8732928,1.4728191,-2.346112,1.3921287,7.062097,-9.564317 C01 [X(C18H22Cl1N1O1)] 0.5615697 -0.0649183 -1.5971552 @ 0.000033476 -0.000023828 -0.000042196 -0.000031400 -0.000068852 -0.000091766 -0.000098002 -0.000110518 -0.000018845 0.000091953 0.000174796 -0.000100638 0.000034400 0.000034846 0.000025482 0.000056379 0.000029660 0.000005472 -0.000032499 -0.000013245 0.000118024 0.000029592 -0.000051814 0.000077501 0.000025172 -0.000007279 -0.000004054 -0.000061089 0.000011958 0.000068717 -0.000004002 0.000039819 -0.000034358 -0.000034132 -0.000054212 0.000008276 -0.000022875 0.000067757 0.000050533 -0.000032078 -0.000042661 -0.000001016 -0.000016271 0.000030412 -0.000023325 0.000034351 0.000008329 0.000027447 0.000074040 -0.000053649 -0.000024360 -0.000019342 0.000028872 -0.000015002 -0.000032926 0.000017656 -0.000013147 0.000031480 -0.000019428 -0.000026619 -0.000008847 -0.000011090 0.000038297 0.000019246 -0.000020803 0.000028169 -0.000006501 -0.000005140 -0.000001292 0.000001096 0.000000310 -0.000004890 0.000008614 0.000000277 -0.000020035 -0.000009949 0.000006795 0.000017758 0.000009344 0.000000371 -0.000018819 -0.000007378 0.000004730 -0.000021495 -0.000011011 -0.000006444 -0.000009140 -0.000005089 -0.000003669 -0.000007463 0.000012328 0.000001400 -0.000013589 -0.000000848 0.000020366 -0.000021347 0.000000345 0.000005034 -0.000004254 -0.000008871 0.000002649 0.000016479 0.000006708 0.000014813 0.000001119 0.000000765 0.000010692 0.000003449 0.000000131 -0.000005814 0.000005172 -0.000012189 0.000002279 -0.000004044 -0.000008577 -0.000003951 0.000010503 0.000007185 -0.000006291 0.000006723 0.000000398 -0.000004592 0.000003632 -0.000009393 -0.000000811 0.000006555 -0.000003733 0.000000271 0.000002386 281.65169999999983 AuxInfo=1/0/N:8,16,21,14,15,19,20,11,12,17,18,10,6,5,7,4,9,13,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:43ClONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s1s6;s9;s9;s2;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000004768 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.65169999999983 0 1 AuxInfo=1/0/N:8,16,21,14,15,19,20,11,12,17,18,10,6,5,7,4,9,13,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:43ClONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s1s6;s9;s9;s2;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29050.inp" -scrdir="/scratch/" chk=000004768-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004768 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000184 0.000057 0.090768 0.026395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.875692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.9352706257 262 604 262 81 81 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 0 281.65169999999983 AuxInfo=1/0/N:8,16,21,14,15,19,20,11,12,17,18,10,6,5,7,4,9,13,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:43ClONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s1s6;s9;s9;s2;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316526 0.000000 4.151823 2.969673 0.000000 4.910206 2.427397 1.475117 0.000000 5.180352 3.867178 1.469084 2.546770 0.000000 2.823294 3.821414 1.469238 2.516166 2.516593 0.000000 5.848709 1.470245 2.504499 1.541685 3.202680 3.716967 0.000000 6.011567 3.791868 2.542078 1.555753 3.099935 3.477941 2.539114 0.000000 5.312854 4.306053 2.519489 3.755133 1.532507 3.194749 4.058917 4.573938 0.000000 1.904903 3.584676 2.462380 3.291889 3.555165 1.538976 4.070075 4.598325 3.737243 0.000000 5.293476 3.734971 3.004227 4.041147 2.562841 3.652337 3.932106 5.182279 1.418418 3.630866 0.000000 6.035281 5.719765 3.729261 5.027344 2.560297 4.141764 5.429102 5.639872 1.416012 4.743498 2.441779 0.000000 6.419498 1.406863 4.272740 3.751868 4.949286 5.155389 2.466225 4.977676 5.137840 4.744718 4.290429 6.504641 0.000000 6.004986 4.843076 4.378960 5.438728 3.862274 4.833871 5.225437 6.591021 2.457058 4.576505 1.411890 2.820465 5.126091 0.000000 6.668741 6.501936 4.908203 6.210526 3.864328 5.215706 6.432435 6.960360 2.459735 5.502977 2.824713 1.414687 7.088094 2.444790 0.000000 6.659478 6.138441 5.174142 6.385627 4.376475 5.510367 6.350787 7.370574 2.844729 5.436263 2.451913 2.449722 6.499912 1.415707 1.413349 0.000000 7.742807 2.498645 5.079290 4.416295 5.493835 6.186465 2.901199 5.336272 5.720622 5.993700 4.952204 7.022609 1.417339 5.729082 7.595220 7.032690 0.000000 6.371213 2.384930 5.121119 4.801101 5.882672 5.715614 3.735546 6.163124 5.832969 4.927513 4.762829 7.142925 1.417580 5.324831 7.533180 6.740514 2.459456 0.000000 8.828384 3.763840 6.425769 5.822717 6.780849 7.483737 4.315150 6.740037 6.830051 7.141937 5.903857 8.062800 2.442820 6.430858 8.460989 7.731083 1.414999 2.823818 0.000000 7.659391 3.688076 6.455149 6.114070 7.094176 7.098438 4.908500 7.403436 6.921405 6.277350 5.745718 8.164752 2.443953 6.075782 8.404174 7.467577 2.832057 1.408421 2.441326 0.000000 8.803974 4.234975 7.024938 6.553610 7.494233 7.888137 5.151353 7.661112 7.372476 7.274310 6.261564 8.590880 2.831298 6.596252 8.842074 7.939681 2.458950 2.453715 1.411642 1.417331 0.000000 4.369573 2.516666 2.077008 1.107112 3.430472 2.502537 2.132641 2.166831 4.524278 2.988383 4.672752 5.797294 3.874199 6.015514 6.928804 7.025420 4.744064 4.715264 6.099705 6.073694 6.672384 0.000000 5.439575 4.880730 2.151928 3.179177 1.115595 2.784530 4.102422 3.308234 2.163844 4.083492 3.456218 2.625496 6.022763 4.617504 4.036399 4.853088 6.544851 6.963721 7.850739 8.197195 8.598565 3.990888 0.000000 6.132327 3.792045 2.092936 2.565799 1.108498 3.421898 2.841297 2.844357 2.153514 4.408260 2.964127 3.132116 4.721609 4.241645 4.365086 4.814697 4.989073 5.837784 6.268995 6.955854 7.150712 3.629952 1.773778 0.000000 3.035757 4.751435 2.116372 3.399549 2.543387 1.105399 4.584750 4.140115 2.972354 2.169180 3.693175 3.566326 6.029013 4.722226 4.625075 5.122006 7.010873 6.566200 8.286822 7.913074 8.693286 3.552008 2.478955 3.606297 0.000000 2.904281 4.299196 2.147314 2.661981 3.281803 1.111055 4.071529 3.302995 4.207645 2.174397 4.732386 5.100416 5.689683 5.941058 6.240213 6.606591 6.709137 6.280647 8.042782 7.687310 8.479130 2.346741 3.342745 4.058754 1.780564 0.000000 6.451645 2.123609 2.730866 2.199073 2.885312 4.130158 1.110059 2.928013 3.579490 4.584689 3.483280 4.876200 2.754321 4.720959 5.829886 5.768502 2.836527 4.077094 4.189510 5.103650 5.159023 3.067511 3.831444 2.244901 4.805234 4.659193 0.000000 6.645668 2.118606 3.454622 2.188118 4.153635 4.597534 1.109676 2.667087 5.115407 4.972807 5.012865 6.456100 2.762204 6.277450 7.485116 7.411821 2.864823 4.075688 4.216867 5.108934 5.176137 2.546734 4.947206 3.653552 5.512465 4.754047 1.803430 0.000000 6.645895 4.041097 3.487370 2.211230 4.157535 4.344872 2.810214 1.105890 5.589763 5.306270 6.067267 6.705626 5.096856 7.470789 8.001846 8.337883 5.337019 6.301153 6.691427 7.473855 7.651763 2.482467 4.411211 3.801287 5.111730 4.027846 3.359494 2.485078 0.000000 6.768923 4.208316 2.898646 2.218954 2.916571 4.056035 2.807591 1.105928 4.362773 5.242041 5.085931 5.310263 5.248455 6.451409 6.633747 7.125554 5.381027 6.532180 6.749604 7.688813 7.792162 3.103597 3.057728 2.338517 4.535594 4.079104 2.768253 2.958586 1.787662 0.000000 5.741020 4.597149 2.753546 2.192355 3.306682 3.284458 3.498311 1.104396 4.817870 4.592488 5.609734 5.723528 5.880956 7.002089 7.096810 7.653117 6.364172 6.969712 7.775569 8.270728 8.632981 2.534039 3.185971 3.325192 3.793732 2.861362 3.901568 3.711423 1.788770 1.786842 0.000000 2.445271 2.894026 2.725490 3.067027 4.016799 2.203715 3.608185 4.483372 4.329873 1.099576 4.015811 5.504738 4.011587 5.004956 6.265415 6.056242 5.328202 4.127563 6.444483 5.497736 6.527314 2.532153 4.692748 4.667652 3.101334 2.580286 4.309444 4.385121 4.999323 5.227885 4.645912 0.000000 2.445520 3.750960 2.814488 3.853605 3.550511 2.200876 4.370040 5.225491 3.270305 1.098343 2.913947 4.192836 4.714209 3.638163 4.726638 4.495223 5.939201 4.774443 6.984589 6.030185 7.035080 3.776888 4.175153 4.420583 2.483076 3.097935 4.671756 5.377279 6.006766 5.700635 5.318694 1.809464 0.000000 5.068856 2.689786 2.717728 3.452199 2.750934 3.478874 3.112346 4.763286 2.171901 3.269415 1.096644 3.431104 3.222591 2.184891 3.921166 3.449148 4.005562 3.713236 5.004118 4.773806 5.339968 3.982035 3.804838 3.014671 3.842418 4.480971 2.823977 4.174822 5.519240 4.803972 5.319940 3.362320 2.699793 0.000000 6.390037 6.375814 4.021298 5.284541 2.760058 4.362629 5.887296 5.623033 2.178253 5.233967 3.437467 1.097880 7.272599 3.918331 2.179075 3.442598 7.752051 8.010864 8.864508 9.087309 9.484124 6.076772 2.364555 3.310208 3.643888 5.166972 5.357466 6.849708 6.714979 5.226915 5.545742 6.053275 4.853428 4.337183 0.000000 6.338451 4.909337 5.047691 5.957883 4.736486 5.480692 5.541197 7.224959 3.447416 4.959651 2.175274 3.916545 4.928579 1.096088 3.439042 2.180828 5.536755 4.877674 6.033881 5.440741 5.998651 6.436224 5.585496 5.043339 5.503551 6.569026 5.095025 6.538769 8.015932 7.147008 7.719470 5.220974 3.976971 2.514992 5.014412 0.000000 7.419640 7.586419 5.847497 7.173660 4.738349 6.067433 7.464623 7.815495 3.449996 6.414730 3.920751 2.179386 8.179491 3.439781 1.096072 2.179319 8.653948 8.618297 9.497312 9.463453 9.882344 7.899983 4.715972 5.227655 5.350264 7.040864 6.839109 8.503438 8.879677 7.437698 7.869857 7.243356 5.653286 5.017136 2.506345 4.347276 0.000000 7.406313 7.026143 6.241247 7.440912 5.472304 6.514340 7.337668 8.456504 3.940615 6.313451 3.445233 3.443923 7.257468 2.183452 2.180909 1.095888 7.760579 7.358071 8.315469 7.943833 8.408496 8.049533 5.927986 5.886273 6.102898 7.612236 6.743963 8.386712 9.411901 8.205136 8.746863 6.920086 5.308024 4.356361 4.348621 2.515035 2.512990 0.000000 8.062622 2.789733 4.912405 4.127302 5.182211 6.172549 2.597358 4.769213 5.595555 6.251447 5.066168 6.861901 2.194300 5.971180 7.559748 7.173348 1.093957 3.457770 2.173837 3.925913 3.443467 4.626218 6.157019 4.498716 6.962911 6.640742 2.336870 2.379254 4.726117 4.661502 5.848445 5.670762 6.272350 4.224317 7.476613 5.954388 8.585092 7.971413 0.000000 5.497815 2.562809 4.943130 4.784075 5.850143 5.259853 4.030465 6.250588 5.762556 4.247034 4.702835 7.046449 2.168205 5.245012 7.422660 6.636940 3.441259 1.094646 3.918246 2.189459 3.454459 4.526147 6.882917 6.006611 6.101703 5.802861 4.512214 4.499753 6.458143 6.745920 6.921178 3.418253 4.107407 3.687171 7.911204 4.811792 8.495994 7.247875 4.351457 0.000000 9.833002 4.660953 7.167609 6.508070 7.390857 8.324694 4.968214 7.248415 7.469275 8.101469 6.620910 8.641156 3.432886 7.118167 9.032651 8.342141 2.170898 3.919790 1.095984 3.437154 2.177191 6.874603 8.423295 6.749549 9.100542 8.871986 4.707706 4.742102 7.139095 7.134139 8.323715 7.436328 7.945488 5.802761 9.401565 6.751550 10.030647 8.901455 2.487799 5.014167 0.000000 7.898091 4.552017 7.214969 6.967847 7.897796 7.701004 5.867655 8.321574 7.618339 6.707036 6.369249 8.810851 3.434328 6.540237 8.938723 7.904258 3.927729 2.167708 3.436599 1.095687 2.183074 6.833650 8.992369 7.857359 8.488284 8.292388 6.106679 6.107298 8.408375 8.662840 9.134306 5.930731 6.405022 5.447080 9.773826 5.785972 9.974550 8.276212 5.021598 2.518482 4.346517 0.000000 9.790308 5.329568 8.103878 7.642890 8.526905 8.961413 6.224486 8.723838 8.334447 8.305057 7.179818 9.501606 3.926206 7.380700 9.658497 8.682038 3.450444 3.445553 2.180233 2.185357 1.094908 7.760933 9.633145 8.159802 9.748937 9.564503 6.186412 6.204852 8.685747 8.822815 9.709388 7.560405 8.021138 6.310762 10.420056 6.693708 10.670226 9.054058 4.344858 4.362437 2.512531 2.519613 0.000000 C18H22ClNO 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 0 281.65169999999983 AuxInfo=1/0/N:8,16,21,14,15,19,20,11,12,17,18,10,6,5,7,4,9,13,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:43ClONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s1s6;s9;s9;s2;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804306 0.1746901 0.1518010 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= 15225 NPrTT= 75972 LenC2= 13413 LenP2D= 41845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 251 252 252 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1287.60335298074 -1287.70415772953 -0.100804748789 -1287.89330572432 -0.189147994796 -1287.90042745391 -0.007121729585 -1287.91850202403 -0.018074570122 -1287.91939667417 -0.000894650141 -1287.91943557663 -0.000038902455 -1287.91944775498 -0.000012178356 -1287.91963088639 -0.000183131414 -1287.91963114527 -0.000000258879 -1287.91963127479 -0.000000129520 -1287.91963157039 -0.000000295602 -1287.91963158714 -0.000000016747 -1287.91963158786 -0.000000000715 -1287.91963158794 -0.000000000087 -1287.91963158799 -0.000000000045 -1287.91963159 16 1.282270819209e+03 -6.505754406892e+03 2.191628685469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630056. 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= 34453 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= 1.47D-14 1.00D-09 XBig12= 3.44D+02 8.55D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 7.99D+01 1.76D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.59D-01 5.79D-02. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 9.06D-05 7.65D-04. 75 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.25D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.75D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 7.00D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.667 13.282 192.501 -12.921 -13.177 205.309 390.358 35.774 319.167 -30.059 -21.395 385.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4532.100S 2017-04-14T18:07:44.000+02:00 -100.66914 -18.79504 -13.99549 -9.96715 -9.95992 -9.94798 -9.93689 -9.93489 -9.93071 -9.91160 -9.91133 -9.90991 -9.90962 -9.90531 -9.90530 -9.90387 -9.90376 -9.90335 -9.90327 -9.89920 -9.89808 -9.14778 -6.97311 -6.96021 -6.95995 -0.97132 -0.85099 -0.77634 -0.77343 -0.75092 -0.72249 -0.69377 -0.68078 -0.67412 -0.67098 -0.64960 -0.62819 -0.60566 -0.56366 -0.55007 -0.54460 -0.53704 -0.53317 -0.50349 -0.48755 -0.46415 -0.45595 -0.44519 -0.43475 -0.41845 -0.41398 -0.40907 -0.39959 -0.39600 -0.39027 -0.38919 -0.37802 -0.37354 -0.36918 -0.36123 -0.35385 -0.34850 -0.34204 -0.33684 -0.32889 -0.32763 -0.31936 -0.31642 -0.31053 -0.30727 -0.29928 -0.29544 -0.28285 -0.27891 -0.23982 -0.23647 -0.22965 -0.22383 -0.21923 -0.19738 -0.16577 -0.04128 -0.03798 -0.03593 -0.02863 -0.00990 0.04051 0.06149 0.08213 0.08551 0.09426 0.09626 0.09825 0.10186 0.10420 0.11164 0.11895 0.12136 0.12564 0.13080 0.13325 0.13934 0.14041 0.14315 0.14377 0.14773 0.15624 0.15752 0.16322 0.17202 0.17626 0.17744 0.18458 0.19351 0.19799 0.20277 0.20892 0.21413 0.22241 0.23801 0.23983 0.24570 0.25142 0.25789 0.26172 0.26935 0.27360 0.27736 0.28151 0.29016 0.29532 0.30189 0.30660 0.31376 0.33023 0.33150 0.33455 0.33889 0.34358 0.34906 0.35366 0.35934 0.36272 0.36772 0.36879 0.37487 0.37611 0.38281 0.38492 0.39388 0.39870 0.40147 0.40479 0.41266 0.41600 0.41908 0.41960 0.42814 0.43153 0.43986 0.44813 0.44972 0.45704 0.47062 0.47636 0.48525 0.49175 0.49939 0.51064 0.53500 0.54019 0.55237 0.55854 0.58736 0.60137 0.61182 0.61796 0.62652 0.63165 0.64054 0.64276 0.65530 0.66369 0.68566 0.70638 0.71668 0.72561 0.72966 0.75267 0.77990 0.80182 0.81720 0.85595 0.85922 0.87582 0.89664 0.90492 0.91159 0.91965 0.92754 0.93621 0.94699 0.95723 0.96865 0.98821 0.99524 1.00354 1.01132 1.02519 1.03659 1.05363 1.05738 1.07096 1.08375 1.10073 1.11442 1.12632 1.13252 1.13926 1.15740 1.17944 1.18752 1.19518 1.20948 1.22814 1.26161 1.29094 1.29651 1.31591 1.35028 1.40482 1.41774 1.46436 1.49030 1.49638 1.54335 1.83823 5.92282 5.92491 5.94291 8.68833 22.27994 22.32058 22.48328 22.50931 22.53007 22.54024 22.55159 22.56372 22.60123 22.61011 22.62962 22.64070 22.65369 22.67026 22.67516 22.69853 22.76822 22.78755 31.53455 41.57720 217.56366 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 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.100166 -0.282716 -0.112830 -0.113698 -0.546706 -0.337800 -0.292344 -0.704130 0.498953 -0.569846 -0.381644 -0.464167 0.389897 -0.234586 -0.218936 -0.244312 -0.350622 -0.393163 -0.220926 -0.197864 -0.257583 0.229254 0.216416 0.214534 0.235047 0.223732 0.210625 0.210496 0.220868 0.208360 0.232127 0.275491 0.287535 0.276183 0.230962 0.230542 0.224793 0.227963 0.248667 0.250252 0.223708 0.228769 0.228866 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 Cl O N C C C C C C C C C C C C C C C C C C -0.100166 -0.282716 -0.112830 0.115556 -0.115756 0.120979 0.128777 -0.042775 0.498953 -0.006820 -0.105461 -0.233205 0.389897 -0.004044 0.005857 -0.016349 -0.101955 -0.142911 0.002782 0.030905 -0.028717 0.00000 5.56712873e-01 4.22146243e-01 1.54357532e+00 2.29666634e+02 1.32817451e+01 1.92500970e+02 -1.29212877e+01 -1.31767285e+01 2.05308743e+02 -10.3430 -4.4752 0.0012 0.0014 0.0018 2.8973 11.1133 18.8030 25.9899 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 10.9446 18.7540 25.8926 30.4099 34.6655 56.5822 77.3142 88.9756 105.3763 123.6000 156.3143 182.7085 198.0807 206.1607 227.1409 231.5852 243.7184 263.1798 317.6396 364.6385 405.6931 409.4670 412.8785 454.0091 462.8824 473.6782 502.0498 546.5197 585.8138 600.8231 610.3636 615.2524 648.8883 692.4280 709.0792 741.9790 757.4176 761.4733 780.5880 794.7964 804.4286 824.7472 863.2705 888.0577 891.8825 913.6688 918.9164 959.5366 962.5633 977.5945 983.3070 983.7995 985.3624 989.5277 993.1529 1004.7462 1022.7257 1024.0448 1035.0467 1050.8489 1073.2488 1084.2182 1087.4519 1105.2473 1149.2379 1167.2095 1170.3822 1171.6312 1178.5570 1185.5229 1197.5750 1209.8150 1215.6106 1243.3479 1255.5321 1271.1303 1285.8664 1308.7676 1313.8137 1329.7774 1352.6624 1362.0983 1365.5039 1381.4635 1387.8940 1389.6607 1398.6018 1441.5444 1443.0987 1450.9763 1457.1247 1468.1042 1469.7508 1471.5775 1477.5060 1482.4206 1483.6105 1591.2932 1594.4759 1611.1773 1612.9593 2890.7328 2948.3077 2949.8912 2978.5295 2995.1418 3003.4191 3019.1079 3046.7649 3068.4894 3073.5063 3084.1901 3108.9480 3122.1076 3128.6303 3133.3149 3137.4486 3143.8071 3155.0424 3159.1948 3160.8889 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