Gaussian 09 GINC-KIMIK2024 CBGUSER 000030045 EM64L-G09RevD.01 1-May-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 263.61499999999984 0 1 AuxInfo=1/0/N:10,19,18,8,9,17,16,6,7,11,12,15,14,13,1,5,4,3,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s1s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22282.inp" -scrdir="/scratch/" chk=000030045.chk nprocshared=4 mem=7GB #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 000030045 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 16 16 17 17 18 18 19 15 12 13 13 6 7 11 13 14 34 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 32 33 15 16 17 18 35 19 36 19 37 38 1.7275 1.4216 1.3743 1.225 1.4696 1.4697 1.4627 1.3812 1.4135 1.0171 1.5295 1.0978 1.0929 1.5295 1.0967 1.098 1.5245 1.096 1.0977 1.5245 1.0974 1.0958 1.0955 1.0968 1.5203 1.0984 1.0979 1.0968 1.0928 1.3868 1.3876 1.3949 1.3948 1.0793 1.3948 1.0871 1.3948 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 13 13 14 4 4 4 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 30 2 2 2 11 11 32 2 2 3 5 5 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 11 11 14 34 34 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 3 5 5 15 16 16 14 17 17 18 35 35 19 36 36 19 37 37 18 38 38 116.4455 111.1855 110.4688 110.4761 128.0173 116.3771 115.6056 111.1466 111.051 112.1084 109.7357 104.8823 107.6834 111.1535 109.8147 110.8409 108.0582 109.5756 107.28 111.335 109.7924 109.617 109.6302 109.4162 106.9477 111.3193 109.5616 109.7449 109.4507 109.7073 106.9559 110.4579 110.103 109.4989 110.0998 109.4996 107.1171 110.6725 111.8097 110.1891 109.9137 108.115 105.974 108.7435 109.437 106.4072 110.4298 112.2985 109.4145 123.1472 109.1146 127.7382 120.9115 117.989 121.0995 122.0742 118.4686 119.4572 119.4434 125.5111 115.0455 119.9973 120.929 119.0738 119.9971 120.0984 119.9044 120.0056 120.0052 119.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 34 34 13 13 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 5 5 16 16 5 5 15 15 1 1 14 14 14 14 35 35 15 15 36 36 16 16 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 32 33 3 5 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 2 3 2 3 15 16 15 16 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 2 32 33 2 32 33 2 32 33 1 17 1 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -179.9981 -59.2925 58.83 0.0037 179.9622 58.9571 -63.5109 175.981 -178.0095 59.5225 -60.9856 -58.9707 -178.4901 63.1504 178.0001 58.4807 -59.8788 61.7728 -61.1221 -178.7009 -174.7819 62.3231 -55.2557 -179.9949 -0.0388 0.0174 179.9735 -179.9714 -0.0069 0.0164 179.9809 -55.8032 -177.3955 65.4008 67.4222 -54.17 -171.3737 -177.1577 61.2501 -55.9536 55.8165 -65.3835 177.4632 176.378 55.178 -61.9753 -67.0361 171.7639 54.6106 52.32 174.1313 -68.3466 174.0065 -64.1821 53.34 -69.0013 52.81 170.3321 -52.3205 -174.1337 68.3456 68.9443 -52.8689 -170.3896 -173.9891 64.1977 -53.323 179.2612 59.1692 -63.2518 -56.7498 -176.8417 60.7373 58.4945 -61.5975 175.9815 -0.0088 179.9814 -179.9722 0.0181 -179.9729 0.0256 -0.0085 179.99 179.9697 -0.0088 -0.0209 -179.9994 0.0018 179.9989 -179.9968 0.0002 0.0145 -179.995 179.9934 -0.0161 -0.0049 -179.9954 179.998 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 9731 LenP2D= 30534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00460 0.00599 0.00631 0.00673 0.01014 0.01348 0.01414 0.01753 0.01798 0.02022 0.02095 0.02156 0.02157 0.02159 0.02165 0.02189 0.02211 0.02228 0.02325 0.02366 0.03086 0.04112 0.04428 0.04581 0.04782 0.04981 0.05114 0.05228 0.05647 0.05690 0.05883 0.06050 0.06165 0.06740 0.07033 0.07982 0.08006 0.08071 0.08512 0.08944 0.09003 0.09162 0.09417 0.11644 0.11988 0.12324 0.12919 0.14235 0.15105 0.15598 0.15993 0.16001 0.16007 0.16064 0.16270 0.18635 0.19611 0.21335 0.21739 0.22007 0.22618 0.23265 0.23794 0.24867 0.25123 0.26732 0.27947 0.28229 0.29097 0.29373 0.29795 0.30417 0.31687 0.33599 0.33910 0.33925 0.33955 0.33980 0.34035 0.34068 0.34086 0.34121 0.34170 0.34183 0.34289 0.34527 0.34889 0.35167 0.35233 0.35318 0.35334 0.35589 0.35942 0.37156 0.38320 0.41484 0.42528 0.43368 0.44846 0.46194 0.46555 0.46719 0.48390 0.49674 0.51970 0.60458 0.93351 RFO step: Lambda=-2.55774912D-08. 1 2 0.00145030 0.00000089 0.00000051 0.00000007 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 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 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 3.47377 2.81488 2.65438 2.37543 2.81043 2.80567 2.79624 2.62173 2.66887 1.93692 2.91281 2.12088 2.08791 2.91637 2.09003 2.12136 2.92167 2.09193 2.09214 2.92236 2.09242 2.09226 2.09078 2.09772 2.91168 2.10867 2.08860 2.07854 2.08477 2.68709 2.68900 2.65114 2.66381 2.06357 2.67213 2.06675 2.67072 2.06944 2.06800 2.01686 1.94737 1.96720 1.99059 2.22299 2.01889 2.04128 1.93687 1.92873 1.90171 1.90402 1.92611 1.86515 1.93193 1.89256 1.94271 1.92059 1.90075 1.87448 1.92947 1.90876 1.89945 1.93167 1.91357 1.87997 1.93448 1.89546 1.90920 1.91086 1.93226 1.88042 1.92292 1.93024 1.90710 1.92795 1.90791 1.86670 1.90859 1.96473 1.90783 1.90742 1.90123 1.87292 1.93089 1.82725 1.89999 1.93916 1.93871 1.92450 2.17623 1.87764 2.22927 2.07809 2.15462 2.05048 2.07500 2.06769 2.14049 2.09892 2.06690 2.11737 2.07828 2.09123 2.11367 2.11408 2.07589 2.09322 2.08413 2.08948 2.10958 1.53410 -2.65872 -0.60091 0.04413 -3.10704 1.03614 -1.07846 -3.12278 -2.98092 1.18766 -0.85666 -1.03193 -3.14030 1.08464 2.99741 0.88904 -1.16921 1.50445 -0.61921 -2.69876 -2.53491 1.62462 -0.45493 -3.12593 0.00571 0.00804 3.13968 -3.13895 0.00288 0.01035 -3.13100 -0.98636 -3.11747 1.11623 1.14272 -0.98839 -3.03787 -3.09629 1.05579 -0.99369 0.98489 -1.11490 3.12031 3.07654 0.97675 -1.07123 -1.15628 3.02711 0.97913 0.94063 3.07707 -1.15579 3.05823 -1.08851 0.96181 -1.15351 0.98293 3.03325 -0.94217 -3.07996 1.15376 1.14843 -0.98936 -3.03883 -3.06410 1.08130 -0.96817 -3.06727 1.19413 -0.95507 -0.90941 -2.93119 1.20279 1.13186 -0.88993 -3.03913 -0.00006 -3.14057 3.14130 0.00079 3.14074 -0.00033 -0.00062 3.14150 -3.14090 0.00053 -0.00039 3.14104 0.00006 -3.14134 3.14111 -0.00029 -0.00020 3.14133 3.14156 -0.00010 0.00037 -3.14116 -3.14142 0.00023 -0.00002 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 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 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00008 -0.00006 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00002 0.00014 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00004 0.00003 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 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0.00063 0.00067 0.00066 0.00005 0.00009 0.00000 0.00003 -0.00007 -0.00018 -0.00002 -0.00013 0.00001 0.00007 -0.00003 0.00003 -0.00001 -0.00002 0.00010 0.00009 0.00000 0.00006 -0.00006 0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00007 0.00007 -0.00002 0.00003 -0.00005 -0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00006 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00013 0.00002 0.00015 0.00001 -0.00001 0.00000 0.00002 0.00013 -0.00007 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00007 0.00003 0.00000 0.00005 0.00001 0.00010 -0.00003 -0.00007 0.00009 -0.00005 -0.00004 0.00001 0.00005 -0.00006 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00009 0.00000 0.00021 0.00017 -0.00013 -0.00023 -0.00026 0.00022 0.00012 0.00009 0.00023 0.00015 0.00017 -0.00006 -0.00013 -0.00011 0.00014 0.00019 0.00021 0.00048 0.00054 0.00055 0.00010 0.00007 0.00016 0.00012 0.00030 0.00048 0.00024 0.00043 -0.00002 0.00001 0.00000 0.00015 0.00018 0.00017 0.00011 0.00015 0.00013 -0.00012 -0.00016 -0.00015 -0.00009 -0.00012 -0.00012 -0.00005 -0.00008 -0.00008 0.00015 0.00013 0.00013 0.00009 0.00006 0.00006 0.00012 0.00010 0.00010 -0.00010 -0.00004 -0.00008 -0.00005 0.00001 -0.00004 -0.00007 -0.00001 -0.00006 -0.00012 -0.00021 -0.00018 -0.00021 -0.00030 -0.00028 -0.00018 -0.00026 -0.00024 0.00005 0.00018 -0.00012 0.00001 -0.00020 -0.00024 -0.00002 -0.00006 0.00014 0.00006 0.00001 -0.00008 0.00000 0.00007 0.00005 0.00012 -0.00002 -0.00009 0.00006 -0.00001 0.00002 0.00009 -0.00005 0.00002 -0.00008 0.00014 -0.00008 0.00004 -0.00010 -0.00006 -0.00006 0.00006 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00015 0.00001 0.00030 0.00000 -0.00001 0.00001 0.00005 0.00009 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00004 0.00002 -0.00005 -0.00005 0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00011 -0.00009 0.00017 -0.00005 0.00013 -0.00005 -0.00001 0.00001 0.00000 0.00008 -0.00005 -0.00002 0.00003 0.00008 -0.00011 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00063 -0.00054 -0.00056 0.00035 0.00034 -0.00016 -0.00019 -0.00018 0.00039 0.00036 0.00036 0.00025 0.00019 0.00016 -0.00016 -0.00021 -0.00024 0.00108 0.00129 0.00128 0.00156 0.00177 0.00176 0.00028 0.00027 0.00036 0.00034 0.00065 0.00090 0.00058 0.00082 0.00001 0.00005 0.00003 0.00013 0.00017 0.00015 0.00006 0.00010 0.00008 -0.00010 -0.00013 -0.00009 -0.00006 -0.00008 -0.00004 -0.00003 -0.00006 -0.00002 0.00015 0.00015 0.00016 0.00007 0.00007 0.00007 0.00010 0.00011 0.00011 -0.00014 -0.00012 -0.00014 -0.00011 -0.00009 -0.00012 -0.00013 -0.00011 -0.00013 0.00068 0.00063 0.00064 0.00046 0.00042 0.00042 0.00045 0.00041 0.00041 0.00010 0.00027 -0.00013 0.00004 -0.00027 -0.00042 -0.00003 -0.00018 0.00015 0.00012 -0.00002 -0.00005 -0.00001 0.00005 0.00015 0.00021 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00005 -0.00002 -0.00001 3.47369 2.81502 2.65431 2.37547 2.81033 2.80561 2.79618 2.62179 2.66888 1.93691 2.91278 2.12090 2.08793 2.91645 2.09003 2.12137 2.92165 2.09193 2.09214 2.92237 2.09243 2.09226 2.09077 2.09773 2.91171 2.10867 2.08860 2.07854 2.08474 2.68711 2.68900 2.65116 2.66383 2.06357 2.67214 2.06676 2.67073 2.06945 2.06801 2.01678 1.94752 1.96720 1.99088 2.22299 2.01888 2.04129 1.93692 1.92882 1.90165 1.90397 1.92609 1.86513 1.93190 1.89260 1.94269 1.92062 1.90070 1.87450 1.92942 1.90871 1.89951 1.93169 1.91358 1.87999 1.93449 1.89547 1.90917 1.91087 1.93228 1.88040 1.92288 1.93023 1.90711 1.92798 1.90792 1.86671 1.90848 1.96464 1.90800 1.90737 1.90136 1.87288 1.93088 1.82726 1.89999 1.93924 1.93865 1.92448 2.17626 1.87772 2.22916 2.07807 2.15463 2.05048 2.07500 2.06771 2.14047 2.09893 2.06693 2.11733 2.07830 2.09121 2.11368 2.11408 2.07588 2.09323 2.08411 2.08949 2.10958 1.53347 -2.65926 -0.60147 0.04448 -3.10671 1.03598 -1.07866 -3.12296 -2.98053 1.18802 -0.85629 -1.03168 -3.14010 1.08480 2.99725 0.88883 -1.16945 1.50553 -0.61793 -2.69748 -2.53335 1.62638 -0.45317 -3.12564 0.00598 0.00840 3.14002 -3.13830 0.00378 0.01093 -3.13018 -0.98635 -3.11742 1.11627 1.14285 -0.98822 -3.03772 -3.09622 1.05589 -0.99361 0.98479 -1.11503 3.12022 3.07648 0.97667 -1.07127 -1.15632 3.02705 0.97911 0.94078 3.07722 -1.15563 3.05830 -1.08844 0.96189 -1.15341 0.98303 3.03336 -0.94231 -3.08008 1.15361 1.14832 -0.98945 -3.03895 -3.06422 1.08119 -0.96830 -3.06659 1.19476 -0.95443 -0.90895 -2.93078 1.20322 1.13231 -0.88952 -3.03871 0.00004 -3.14030 3.14118 0.00084 3.14047 -0.00075 -0.00065 3.14132 -3.14075 0.00065 -0.00041 3.14099 0.00005 -3.14129 3.14126 -0.00008 -0.00022 3.14129 3.14156 -0.00010 0.00040 -3.14112 -3.14145 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.004934 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.587802e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 16 16 17 17 18 18 19 15 12 13 13 6 7 11 13 14 34 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 32 33 15 16 17 18 35 19 36 19 37 38 1.8382 1.4896 1.4046 1.257 1.4872 1.4847 1.4797 1.3874 1.4123 1.025 1.5414 1.1223 1.1049 1.5433 1.106 1.1226 1.5461 1.107 1.1071 1.5464 1.1073 1.1072 1.1064 1.1101 1.5408 1.1159 1.1052 1.0999 1.1032 1.4219 1.423 1.4029 1.4096 1.092 1.414 1.0937 1.4133 1.0951 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 13 13 14 4 4 4 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 30 2 2 2 11 11 32 2 2 3 5 5 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 11 11 14 34 34 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 3 5 5 15 16 16 14 17 17 18 35 35 19 36 36 19 37 37 18 38 38 115.5575 111.5759 112.712 114.0523 127.3681 115.6739 116.9567 110.9745 110.5082 108.9597 109.0923 110.358 106.8651 110.6912 108.4359 111.3091 110.0415 108.9048 107.3999 110.5503 109.364 108.8306 110.6764 109.6395 107.7146 110.8377 108.6016 109.389 109.4841 110.7102 107.7402 110.1753 110.5945 109.2686 110.4634 109.3154 106.9542 109.3541 112.5707 109.3103 109.287 108.9323 107.3106 110.6319 104.6939 108.8615 111.1057 111.0797 110.2656 124.6889 107.5808 127.7277 119.066 123.4504 117.4836 118.8885 118.4702 122.6413 120.2593 118.4244 121.3162 119.0765 119.8189 121.1046 121.1277 118.9395 119.9328 119.4116 119.7182 120.8702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 34 34 13 13 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 5 5 16 16 5 5 15 15 1 1 14 14 14 14 35 35 15 15 36 36 16 16 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 32 33 3 5 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 2 3 2 3 15 16 15 16 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 2 32 33 2 32 33 2 32 33 1 17 1 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 87.8974 -152.3333 -34.4295 2.5282 -178.0203 59.3665 -61.7915 -178.9221 -170.7942 68.0478 -49.0828 -59.1251 -179.9257 62.1453 171.7389 50.9383 -66.9907 86.1984 -35.4783 -154.6276 -145.2397 93.0836 -26.0657 -179.1024 0.3273 0.4606 179.8903 -179.8486 0.1652 0.5933 -179.3929 -56.5144 -178.6178 63.9555 65.4731 -56.6304 -174.057 -177.4042 60.4923 -56.9343 56.4303 -63.8789 178.7806 176.2728 55.9636 -61.3769 -66.2501 173.4408 56.1002 53.894 176.3031 -66.222 175.2237 -62.3672 55.1077 -66.0915 56.3176 173.7925 -53.9822 -176.4686 66.1054 65.8003 -56.6861 -174.1121 -175.5598 61.9538 -55.4722 -175.7418 68.4185 -54.7215 -52.1054 -167.945 68.9149 64.8506 -50.9891 -174.1291 -0.0035 -179.9415 179.9835 0.0455 179.9511 -0.0187 -0.0353 179.9949 -179.9605 0.0301 -0.0223 179.9684 0.0032 -179.9856 179.9722 -0.0166 -0.0116 179.9849 179.9979 -0.0057 0.021 -179.9755 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.268660 7.706004 5.257170 2.857336 2.428129 2.458486 1.414028 1.413283 0.000000 9.033922 4.857552 4.379043 2.154284 6.224670 1.122320 2.743451 2.183391 3.348363 2.820349 2.811815 3.824603 4.971390 7.083184 8.389898 6.966919 9.414865 8.164511 9.315116 0.000000 8.473722 4.030557 3.469745 2.121394 5.518778 1.104877 3.406680 2.186682 3.934509 3.501199 2.632678 2.868708 4.143908 6.433388 7.801755 6.321098 8.864995 7.586222 8.770872 1.788817 0.000000 8.996567 4.849191 6.058247 2.113325 6.843462 3.403921 1.105998 3.935128 2.185135 3.504042 2.661113 3.795812 5.842649 8.108619 9.115458 8.632834 10.407132 9.985013 10.805257 3.742230 4.221184 0.000000 9.337641 5.298843 5.848523 2.162368 6.981180 2.757936 1.122575 3.366744 2.182771 2.831556 2.836099 4.296174 5.922102 8.062091 9.160291 8.340037 10.329509 9.605573 10.533776 2.566053 3.752977 1.796096 0.000000 10.968294 6.482228 5.908811 3.446211 8.022554 2.175518 3.933678 1.107002 3.504063 2.196463 4.633107 5.183385 6.656586 8.882743 10.263762 8.632024 11.269960 9.799662 11.060062 2.484987 2.520919 4.976823 4.173864 0.000000 10.533973 5.821744 5.823696 2.767456 7.689384 2.168688 3.357192 1.107111 2.824448 2.183267 4.079665 4.370446 6.317478 8.743963 10.072412 8.734819 11.210942 10.020888 11.189003 3.093154 2.489813 4.169565 4.056695 1.788008 0.000000 10.798753 6.199199 7.026707 2.758353 8.328100 3.345349 2.167463 2.819811 1.107260 2.181697 4.085496 4.792767 7.108292 9.575448 10.739031 9.896624 12.010515 11.261042 12.251949 4.037311 4.169508 2.477530 3.090635 3.843009 2.657203 0.000000 11.391378 7.040838 7.771019 3.442624 9.016189 3.927837 2.177621 3.504617 1.107177 2.197350 4.650508 5.770671 7.864539 10.200870 11.326662 10.496928 12.557101 11.811604 12.783056 4.157021 4.976144 2.524701 2.480916 4.359200 3.846260 1.788562 0.000000 12.263448 7.643816 7.744634 3.937322 9.520461 3.503056 3.507246 2.194962 2.193617 1.106392 5.398399 6.224251 8.197364 10.576885 11.870337 10.575629 13.006104 11.831781 12.989905 3.837277 4.351607 4.350066 3.844544 2.561479 2.507181 2.505475 2.557773 0.000000 11.383999 7.024377 6.954597 3.373074 8.686343 2.825090 2.831628 2.180671 2.181603 1.110067 4.635904 5.766050 7.430452 9.650756 10.918055 9.608277 11.994059 10.809999 11.945839 2.648953 3.834281 3.844172 2.662035 2.496824 3.094623 3.094253 2.500779 1.781190 0.000000 6.640437 2.678527 2.932519 2.168449 4.035671 2.608238 3.060378 4.120164 4.428443 4.715129 1.115860 2.180589 2.956703 5.072553 6.245144 5.358031 7.407130 6.669152 7.593029 2.529551 2.675151 3.407269 3.020970 4.732254 4.588877 4.876949 5.192662 5.796815 4.749498 0.000000 6.777039 2.770310 4.181305 2.119603 4.620637 3.377790 2.527742 4.602210 3.999165 4.849494 1.105241 2.168099 3.738597 5.890649 6.860297 6.522081 8.160929 7.875308 8.613797 3.627563 3.702391 2.258077 2.822948 5.498174 4.844733 4.242692 4.620023 5.864828 5.084777 1.789033 0.000000 6.601141 2.063930 3.763209 2.799938 4.290299 3.786309 3.880073 4.768805 4.845769 5.515258 2.191888 1.099914 3.280918 5.651219 6.677328 6.299462 8.019378 7.704103 8.474112 4.559602 3.562003 3.720957 4.646596 5.623749 4.487529 4.568772 5.736650 6.335948 6.128621 3.096949 2.462618 0.000000 6.710391 2.120946 2.425675 2.691413 3.883825 2.928999 4.140960 4.065039 5.035975 5.196194 2.194052 1.103214 2.554728 5.019003 6.284816 5.277562 7.487535 6.657435 7.649950 3.630585 2.251202 4.442616 4.709252 4.641210 3.925068 4.962697 6.061890 6.049668 5.690593 2.589826 3.092912 1.807622 0.000000 2.469470 2.293620 3.231393 5.948851 1.024972 6.554144 6.955120 7.992820 8.336000 8.836418 4.532891 3.781838 2.051219 2.087487 2.588799 3.390583 3.989783 4.543639 4.793724 6.729820 6.063265 6.790281 7.142481 8.562189 8.066956 8.419469 9.110218 9.844106 9.055525 4.368165 4.559343 4.228944 4.258701 0.000000 4.982239 4.136180 2.206990 6.486750 2.729951 6.218500 7.731351 7.568488 8.891778 8.737110 5.462720 4.928646 2.732751 2.167150 3.419229 1.091995 3.928436 2.186242 3.453018 6.107706 5.411923 8.101236 7.707385 7.648635 7.838829 9.177082 9.798156 9.691322 8.754686 4.778027 6.117041 5.860453 4.602155 3.740992 0.000000 2.900797 6.816478 6.459499 10.239551 4.608430 10.506303 11.243112 11.988971 12.661004 12.936519 8.842816 8.237999 5.913844 3.459875 2.165703 3.930009 1.093679 3.441453 2.189395 10.404192 9.880864 11.194577 11.183303 12.304220 12.198522 12.887263 13.415086 13.974833 12.954084 8.311168 8.940041 8.823262 8.429749 4.665843 5.021867 0.000000 5.723149 6.504588 4.713681 8.934221 4.655434 8.571415 10.122222 9.878005 11.291589 11.045488 7.901320 7.418988 5.114496 3.441269 3.884937 2.163386 3.435154 1.095101 2.177421 8.326130 7.770650 10.504114 9.983295 9.822283 10.203291 11.636293 12.165490 11.987552 10.955575 7.126490 8.487777 8.324614 7.097114 5.507664 2.507239 4.352049 0.000000 4.969066 7.567641 6.392589 10.563652 5.362703 10.473189 11.670587 11.883104 12.984273 12.960018 9.324764 8.783752 6.335635 3.951674 3.420232 3.451674 2.175152 2.186795 1.094341 10.253649 9.740925 11.858444 11.528476 11.971287 12.174133 13.297669 13.801517 13.959681 12.885678 8.614925 9.677567 9.560904 8.696148 5.867831 4.361913 2.521567 2.521241 0.000000 0.8713209 0.1071851 0.0984454 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 9882 LenP2D= 30911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1263.32335226380 -1263.27802452738 0.045327736424 -1263.62228622118 -0.344261693798 -1263.56887160917 0.053414612005 -1263.72568655663 -0.156814947457 -1263.75327379914 -0.027587242510 -1263.75416044249 -0.000886643351 -1263.75428183618 -0.000121393695 -1263.75428780855 -0.000005972361 -1263.75439456024 -0.000106751697 -1263.75439479079 -0.000000230546 -1263.75439487876 -0.000000087976 -1263.75439506234 -0.000000183572 -1263.75439508313 -0.000000020796 -1263.75439508389 -0.000000000754 -1263.75439508405 -0.000000000165 -1263.75439508405 0.000000000007 -1263.75439508 17 1.259805431242e+03 -5.919223647358e+03 1.919350380018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29843947e-01 3.61728935e-01 3.36946542e-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 17 8 8 7 7 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 -0.012369587 0.043384459 0.005848051 0.015684195 0.038395033 0.003469546 -0.002487271 -0.047326107 -0.006920725 0.005187421 -0.003740708 -0.005152285 0.004100983 0.015877099 0.002629393 -0.011514333 -0.014804446 -0.005477552 -0.007194683 -0.003470205 -0.010703502 -0.003929410 -0.000497651 0.001641521 -0.002481595 0.001976201 -0.001385336 -0.003978975 -0.001207189 0.000221876 0.008004343 0.001513320 -0.007373834 -0.015775204 -0.012907195 -0.002071293 0.011622013 0.025504058 0.003931966 -0.045203066 -0.006284270 -0.003010266 0.023475480 -0.021716121 -0.002122892 0.021267360 -0.030018884 -0.003418314 0.009608591 0.003965262 0.001040547 0.003261136 -0.004622642 -0.000535036 0.013094079 -0.004652050 -0.000093776 0.000433925 0.006647506 0.013886378 0.009179343 -0.000096419 -0.001702904 0.005165593 0.003650434 -0.004110349 -0.000907222 0.007942594 0.013217909 0.000712104 -0.005077860 0.005776880 0.002040417 -0.002380935 -0.005584310 0.001781844 -0.002311438 -0.005811493 -0.004218902 0.006505675 -0.000467142 -0.006867263 -0.002836523 -0.000480658 -0.001096051 0.003527739 0.007439813 0.002262378 0.005227548 0.013415878 -0.001366937 0.003035364 -0.005467749 -0.003159162 -0.004959316 -0.003723477 -0.004179501 -0.007642111 0.002216811 -0.004770358 0.005731791 0.000576053 -0.013689276 0.004283314 0.000004331 0.001723491 0.005648574 0.000914031 0.000315730 -0.005787090 -0.000854714 0.006268368 -0.000476809 0.000236621 0.047326107 0.011435677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.77830377386 -1263.77838942883 -0.000085654967 -1263.77838854586 0.000000882971 -1263.77848225835 -0.000093712492 -1263.77848174542 0.000000512929 -1263.77848259275 -0.000000847332 -1263.77848268779 -0.000000095039 -1263.77848270542 -0.000000017632 -1263.77848270600 -0.000000000576 -1263.77848270613 -0.000000000126 -1263.77848271 10 1.258492886194e+03 -5.910177550848e+03 1.915758717263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718005 -18.805717 -18.758726 -14.053991 -13.988251 -10.057504 -9.976403 -9.974697 -9.950818 -9.926236 -9.922351 -9.917605 -9.917262 -9.916439 -9.914109 -9.913004 -9.889246 -9.888853 -9.887563 -9.196953 -7.022420 -7.009192 -7.008758 -1.016212 -0.935280 -0.885935 -0.840398 -0.809517 -0.767862 -0.723742 -0.701847 -0.679159 -0.676406 -0.667021 -0.611040 -0.581299 -0.561464 -0.557970 -0.541808 -0.526744 -0.502794 -0.488814 -0.479225 -0.449719 -0.443220 -0.423252 -0.419376 -0.416486 -0.404649 -0.401918 -0.396598 -0.392264 -0.386122 -0.379376 -0.366418 -0.363314 -0.353961 -0.344259 -0.340743 -0.338438 -0.324587 -0.317771 -0.301598 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97474 1.01005 1.08666 0.93549 1.80264 1.78748 1.79735 0.22726 0.22868 0.22811 0.92194 0.72691 0.85040 0.96244 0.68523 0.87620 1.13237 0.85935 0.94665 0.89698 0.99993 1.19764 1.22532 0.21537 0.40209 0.42504 1.13251 0.85919 0.97276 0.85543 1.26649 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0.19651 1.17435 0.81409 0.75271 0.54564 0.95661 0.86692 0.80249 0.11803 0.12452 0.17533 1.17439 0.81410 0.75541 0.51431 0.91431 0.89208 0.80974 0.08253 0.10085 0.16024 1.17441 0.81413 0.75571 0.53082 0.90346 0.89607 0.80576 -0.03619 0.16271 0.21281 1.17440 0.81419 0.75431 0.52610 0.93089 0.86800 0.81058 0.11593 0.05427 0.19498 0.51046 0.31178 0.51800 0.25963 0.51778 0.27086 0.51078 0.31878 0.51368 0.29265 0.51213 0.28345 0.51204 0.28467 0.51374 0.29393 0.51556 0.26977 0.51294 0.29744 0.51171 0.26801 0.51542 0.26875 0.51490 0.24606 0.51134 0.24936 0.48081 0.18087 0.50495 0.18886 0.51143 0.23356 0.51483 0.25292 0.51458 0.24982 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 Cl O O N N 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 -0.069429 -0.300728 -0.272843 -0.084713 -0.450050 -0.369910 -0.372486 -0.388842 -0.384070 -0.400032 -0.341436 -0.305971 0.260256 0.583682 -0.353150 -0.330681 -0.217973 -0.219711 -0.243648 0.177754 0.222360 0.211358 0.170448 0.193677 0.204420 0.203297 0.192328 0.214666 0.189614 0.220285 0.215827 0.239039 0.239300 0.338323 0.306189 0.255012 0.232241 0.235597 0.00000 -2.28175990e-01 1.27664131e-01 3.52043891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5800 0.3245 0.8948 1.1146 -102.9650 -119.8505 -121.4368 -4.9311 2.7767 -2.1441 11.7857 -5.0997 -6.6860 -4.9311 2.7767 -2.1441 46.8761 -53.4591 54.1920 -11.3412 -33.5436 60.0708 -11.0616 -21.0687 24.9443 -10.8824 -11424.4364 -1162.9290 -635.4068 -325.7281 342.6774 -285.1142 208.2498 191.5356 232.7149 -2224.0924 -2207.4199 -290.7666 22.5427 97.3693 -100.5346 0 -1263.7784827 9.83E-9 1.152E-5 8.7623895,-3.7915016,-4.970888,-3.6661234,2.0643968,-1.5941142 C01 [X(C14H19Cl1N2O2)] -0.228176 0.1276641 0.3520439 @ -0.000000093 -0.000021212 0.000012258 0.000033151 -0.000002011 0.000005722 0.000001254 -0.000022870 0.000015645 0.000008444 -0.000007828 0.000037609 0.000025192 0.000000671 -0.000003624 -0.000004024 0.000037312 -0.000011600 0.000011605 0.000003452 -0.000023086 -0.000002570 0.000002254 -0.000005117 -0.000011628 -0.000014372 0.000002379 0.000004048 -0.000001609 0.000000782 -0.000019756 0.000003872 -0.000015720 -0.000020309 -0.000008860 -0.000002749 -0.000030135 0.000038049 -0.000021107 -0.000006962 -0.000008731 0.000017126 -0.000002639 0.000043295 -0.000014362 -0.000003115 -0.000006482 -0.000017701 0.000001343 -0.000010325 0.000005004 0.000002031 -0.000005552 0.000002957 0.000006141 -0.000003313 0.000001778 -0.000000503 -0.000006006 0.000009107 -0.000001262 -0.000002104 -0.000004424 0.000003929 0.000002726 0.000001450 0.000001813 -0.000001038 0.000005734 0.000002970 -0.000000063 -0.000000180 -0.000002505 0.000000716 -0.000004622 -0.000002145 0.000002617 -0.000003767 0.000000232 0.000002661 -0.000000118 0.000001161 -0.000000784 -0.000000149 0.000001091 0.000001241 0.000003699 0.000003251 -0.000008539 0.000003586 0.000006231 0.000000755 0.000009813 -0.000006372 -0.000002991 -0.000003094 0.000001692 0.000006351 -0.000002556 -0.000000927 -0.000001045 -0.000002185 -0.000002017 -0.000000312 0.000005698 0.000001122 0.000000299 -0.000000157 -0.000000589 -0.000005668 -0.000003092 0.000000848 -0.000004554 -0.000000936 263.61499999999984 AuxInfo=1/0/N:10,19,18,8,9,17,16,6,7,11,12,15,14,13,1,5,4,3,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s1s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000030045 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:10,19,18,8,9,17,16,6,7,11,12,15,14,13,1,5,4,3,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s1s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23614.inp" -scrdir="/scratch/" chk=000030045-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 000030045 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000063 0.077465 0.027767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.1474779445 236 544 236 75 75 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 38 38 38 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 0 263.61499999999984 AuxInfo=1/0/N:10,19,18,8,9,17,16,6,7,11,12,15,14,13,1,5,4,3,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s1s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.752519 0.000000 5.376643 2.358575 0.000000 8.352732 3.782515 4.375738 0.000000 3.019520 2.252780 2.374690 5.727743 0.000000 8.962127 4.467318 4.259990 1.487215 6.109868 0.000000 9.251332 4.918707 5.699711 1.484695 6.843582 2.457658 0.000000 10.429758 5.822452 5.638200 2.495764 7.563343 1.541394 2.938455 0.000000 10.688360 6.186803 6.825333 2.491022 8.186712 2.930550 1.543276 2.535962 0.000000 11.234360 6.678774 6.790137 2.941390 8.512236 2.537588 2.543843 1.546080 1.546450 0.000000 6.900760 2.492049 3.403858 1.479707 4.368679 2.469954 2.486894 3.824476 3.834627 4.368379 0.000000 6.240983 1.489571 2.780513 2.464699 3.631830 3.210582 3.731789 4.441780 4.843549 5.305430 1.540794 0.000000 4.372448 1.404640 1.257025 4.487607 1.387360 4.775531 5.715472 6.202228 6.974758 7.211331 3.242308 2.448909 0.000000 2.815427 3.630562 3.016453 6.903522 1.412307 7.095813 8.030053 8.554484 9.368821 9.563810 5.583397 4.928482 2.509541 0.000000 1.838239 4.658608 4.421437 8.106772 2.442910 8.416628 9.149567 9.893262 10.544333 10.841527 6.717459 6.072487 3.764989 1.421948 0.000000 4.129030 4.396126 2.941178 7.182612 2.496982 7.077403 8.375754 8.480558 9.624622 9.591472 6.017292 5.441937 3.039876 1.422957 2.431933 0.000000 2.793933 5.995538 5.429775 9.332429 3.747400 9.520092 10.385064 10.990577 11.772139 11.977357 7.972799 7.366826 4.980090 2.478332 1.402925 2.836499 0.000000 4.628053 5.787807 4.296334 8.537104 3.770809 8.352628 9.706766 9.732185 10.952784 10.854036 7.387331 6.850922 4.446145 2.456299 2.789857 1.409629 2.441232 0.000000 4.114854 6.475441 5.378972 9.526176 4.268510 9.492767 10.639677 10.918902 11.961149 11.984628 8.268660 7.706004 5.257170 2.857336 2.428129 2.458486 1.414028 1.413283 0.000000 9.033922 4.857552 4.379043 2.154285 6.224670 1.122320 2.743450 2.183391 3.348364 2.820348 2.811815 3.824602 4.971390 7.083183 8.389898 6.966919 9.414865 8.164511 9.315116 0.000000 8.473723 4.030557 3.469746 2.121395 5.518778 1.104877 3.406680 2.186682 3.934509 3.501199 2.632678 2.868708 4.143908 6.433388 7.801755 6.321097 8.864995 7.586222 8.770872 1.788817 0.000000 8.996568 4.849191 6.058246 2.113324 6.843463 3.403921 1.105998 3.935127 2.185134 3.504041 2.661113 3.795812 5.842649 8.108618 9.115458 8.632834 10.407132 9.985013 10.805257 3.742229 4.221184 0.000000 9.337641 5.298843 5.848523 2.162368 6.981180 2.757936 1.122575 3.366744 2.182771 2.831556 2.836099 4.296173 5.922102 8.062090 9.160290 8.340036 10.329509 9.605573 10.533776 2.566053 3.752978 1.796096 0.000000 10.968294 6.482228 5.908811 3.446212 8.022554 2.175518 3.933678 1.107003 3.504064 2.196463 4.633107 5.183385 6.656586 8.882742 10.263761 8.632023 11.269960 9.799662 11.060062 2.484988 2.520919 4.976823 4.173865 0.000000 10.533973 5.821744 5.823696 2.767456 7.689383 2.168687 3.357192 1.107111 2.824448 2.183267 4.079665 4.370445 6.317477 8.743962 10.072411 8.734818 11.210941 10.020887 11.189002 3.093153 2.489812 4.169565 4.056696 1.788009 0.000000 10.798753 6.199200 7.026708 2.758353 8.328100 3.345349 2.167463 2.819811 1.107259 2.181697 4.085496 4.792767 7.108292 9.575448 10.739031 9.896624 12.010515 11.261042 12.251949 4.037311 4.169508 2.477530 3.090635 3.843010 2.657203 0.000000 11.391378 7.040838 7.771019 3.442623 9.016189 3.927836 2.177621 3.504617 1.107177 2.197350 4.650507 5.770671 7.864539 10.200870 11.326661 10.496927 12.557101 11.811604 12.783056 4.157021 4.976144 2.524700 2.480916 4.359201 3.846260 1.788561 0.000000 12.263448 7.643816 7.744634 3.937322 9.520461 3.503055 3.507245 2.194962 2.193617 1.106392 5.398399 6.224251 8.197364 10.576885 11.870337 10.575628 13.006104 11.831780 12.989904 3.837277 4.351606 4.350065 3.844545 2.561479 2.507181 2.505475 2.557774 0.000000 11.383999 7.024377 6.954597 3.373074 8.686342 2.825090 2.831628 2.180671 2.181603 1.110067 4.635904 5.766050 7.430452 9.650756 10.918055 9.608276 11.994059 10.809999 11.945839 2.648952 3.834280 3.844172 2.662035 2.496824 3.094623 3.094254 2.500779 1.781190 0.000000 6.640436 2.678527 2.932519 2.168449 4.035671 2.608238 3.060378 4.120164 4.428443 4.715129 1.115860 2.180589 2.956704 5.072553 6.245143 5.358030 7.407130 6.669152 7.593029 2.529551 2.675152 3.407269 3.020970 4.732254 4.588876 4.876949 5.192662 5.796815 4.749498 0.000000 6.777039 2.770310 4.181305 2.119603 4.620637 3.377791 2.527743 4.602210 3.999165 4.849495 1.105241 2.168099 3.738597 5.890648 6.860297 6.522081 8.160929 7.875308 8.613796 3.627563 3.702392 2.258077 2.822948 5.498174 4.844733 4.242693 4.620023 5.864828 5.084777 1.789032 0.000000 6.601141 2.063931 3.763209 2.799938 4.290299 3.786309 3.880073 4.768804 4.845769 5.515258 2.191888 1.099914 3.280918 5.651219 6.677328 6.299462 8.019379 7.704103 8.474112 4.559602 3.562003 3.720957 4.646596 5.623749 4.487529 4.568772 5.736649 6.335948 6.128621 3.096949 2.462618 0.000000 6.710391 2.120946 2.425675 2.691413 3.883825 2.928999 4.140960 4.065039 5.035975 5.196195 2.194053 1.103214 2.554728 5.019003 6.284816 5.277561 7.487535 6.657435 7.649949 3.630585 2.251202 4.442617 4.709252 4.641210 3.925068 4.962698 6.061890 6.049668 5.690593 2.589826 3.092913 1.807622 0.000000 2.469470 2.293621 3.231393 5.948852 1.024972 6.554144 6.955120 7.992820 8.336000 8.836418 4.532892 3.781838 2.051219 2.087486 2.588798 3.390583 3.989782 4.543638 4.793723 6.729820 6.063265 6.790282 7.142481 8.562189 8.066955 8.419470 9.110218 9.844106 9.055525 4.368165 4.559343 4.228945 4.258701 0.000000 4.982239 4.136180 2.206990 6.486750 2.729951 6.218500 7.731350 7.568488 8.891778 8.737110 5.462720 4.928646 2.732751 2.167149 3.419229 1.091995 3.928436 2.186242 3.453018 6.107706 5.411923 8.101236 7.707384 7.648634 7.838828 9.177083 9.798156 9.691321 8.754686 4.778027 6.117041 5.860453 4.602155 3.740992 0.000000 2.900796 6.816478 6.459499 10.239551 4.608430 10.506303 11.243111 11.988971 12.661004 12.936519 8.842816 8.237999 5.913844 3.459875 2.165703 3.930009 1.093679 3.441453 2.189395 10.404192 9.880864 11.194577 11.183302 12.304220 12.198521 12.887263 13.415085 13.974832 12.954083 8.311168 8.940041 8.823262 8.429749 4.665843 5.021867 0.000000 5.723148 6.504588 4.713681 8.934221 4.655434 8.571416 10.122222 9.878006 11.291589 11.045487 7.901320 7.418988 5.114496 3.441269 3.884937 2.163386 3.435154 1.095102 2.177421 8.326130 7.770650 10.504114 9.983295 9.822283 10.203291 11.636294 12.165490 11.987552 10.955574 7.126490 8.487777 8.324614 7.097114 5.507664 2.507240 4.352049 0.000000 4.969066 7.567642 6.392589 10.563652 5.362703 10.473189 11.670587 11.883105 12.984273 12.960019 9.324765 8.783753 6.335636 3.951675 3.420233 3.451675 2.175153 2.186795 1.094342 10.253650 9.740926 11.858445 11.528477 11.971287 12.174133 13.297670 13.801517 13.959681 12.885678 8.614925 9.677568 9.560904 8.696149 5.867831 4.361914 2.521567 2.521240 0.000000 C14H19ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:10,19,18,8,9,17,16,6,7,11,12,15,14,13,1,5,4,3,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s1s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8713209 0.1071851 0.0984454 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= 12246 NPrTT= 61181 LenC2= 9882 LenP2D= 30911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 219 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1263.37739566812 -1262.69636822499 0.681027443123 -1263.44976272831 -0.753394503315 -1263.75983847370 -0.310075745387 -1263.76863284714 -0.008794373447 -1263.77715284542 -0.008519998276 -1263.77831983377 -0.001166988350 -1263.77836570724 -0.000045873473 -1263.77840411008 -0.000038402843 -1263.77843599559 -0.000031885505 -1263.77843490865 0.000001086936 -1263.77843651629 -0.000001607641 -1263.77843656983 -0.000000053536 -1263.77843664555 -0.000000075726 -1263.77843665158 -0.000000006026 -1263.77843665178 -0.000000000199 -1263.77843665184 -0.000000000059 -1263.77843665184 -0.000000000003 -1263.77843665 18 1.258493273470e+03 -5.910178233984e+03 1.915759045917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729791. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.61D+02 1.23D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.07D+02 2.47D+00. 114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.65D-01 7.46D-02. 114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.04D-04 2.45D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.55D-08 2.46D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.63D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.53D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.946 10.069 189.137 -14.738 -1.994 109.462 376.404 9.236 373.663 -36.055 -9.021 179.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.900S Mon May 1 23:16:43 2017 -100.71800 -18.80572 -18.75873 -14.05399 -13.98823 -10.05751 -9.97639 -9.97469 -9.95082 -9.92623 -9.92235 -9.91760 -9.91725 -9.91643 -9.91410 -9.91300 -9.88924 -9.88885 -9.88756 -9.19695 -7.02242 -7.00919 -7.00876 -1.01621 -0.93528 -0.88593 -0.84039 -0.80951 -0.76786 -0.72374 -0.70184 -0.67916 -0.67640 -0.66702 -0.61104 -0.58130 -0.56146 -0.55797 -0.54181 -0.52674 -0.50279 -0.48881 -0.47922 -0.44971 -0.44321 -0.42325 -0.41937 -0.41649 -0.40465 -0.40191 -0.39660 -0.39226 -0.38612 -0.37937 -0.36641 -0.36331 -0.35396 -0.34426 -0.34074 -0.33844 -0.32458 -0.31777 -0.30160 -0.29919 -0.29721 -0.28772 -0.28648 -0.28005 -0.27324 -0.26911 -0.25394 -0.23785 -0.23173 -0.20585 -0.16392 -0.05564 -0.04990 -0.03146 -0.00218 0.04250 0.08094 0.08823 0.09398 0.09451 0.09819 0.10370 0.10641 0.11373 0.12504 0.12811 0.12963 0.13340 0.13589 0.13792 0.14862 0.15483 0.16332 0.16418 0.16987 0.18258 0.18719 0.19134 0.19551 0.20327 0.20353 0.20658 0.21075 0.21670 0.22286 0.22526 0.23396 0.24106 0.24573 0.25383 0.25610 0.26334 0.27636 0.28480 0.29162 0.29946 0.30397 0.31678 0.32078 0.32728 0.32827 0.33246 0.34177 0.34817 0.35039 0.35885 0.36392 0.36800 0.37049 0.37966 0.38427 0.38659 0.38941 0.39300 0.41146 0.41934 0.42012 0.42585 0.42624 0.43860 0.44358 0.45990 0.47639 0.48087 0.48760 0.49663 0.50363 0.51209 0.52727 0.53782 0.54336 0.57339 0.58808 0.60050 0.60314 0.61883 0.64383 0.67587 0.68112 0.68649 0.72149 0.73113 0.73375 0.74952 0.76891 0.79719 0.82181 0.83550 0.84839 0.86871 0.87800 0.88756 0.88991 0.89857 0.91694 0.93680 0.93966 0.95934 0.96420 0.98002 0.99418 1.00105 1.01515 1.01954 1.02695 1.07951 1.10745 1.11453 1.12138 1.12852 1.13761 1.14238 1.15922 1.17589 1.17898 1.19038 1.20618 1.22631 1.23756 1.26420 1.32103 1.36190 1.38985 1.43594 1.45767 1.47953 1.55229 1.69853 1.74157 5.86389 5.89944 5.91580 8.83037 22.25970 22.38094 22.47586 22.52452 22.52658 22.56463 22.58491 22.59729 22.63334 22.63654 22.65697 22.67195 22.67495 22.76085 31.48712 31.54550 41.51519 41.53363 217.73439 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 Cl O O N N 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 -0.069414 -0.300732 -0.272818 -0.084695 -0.450128 -0.369914 -0.372276 -0.388858 -0.384231 -0.399921 -0.341509 -0.305957 0.260228 0.583798 -0.353153 -0.330705 -0.217955 -0.219756 -0.243662 0.177748 0.222316 0.211306 0.170399 0.193683 0.204424 0.203319 0.192329 0.214652 0.189592 0.220287 0.215858 0.239043 0.239307 0.338342 0.306199 0.254995 0.232255 0.235602 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 Cl O O N N C C C C C C C C C C C C C C -0.069414 -0.300732 -0.272818 -0.084695 -0.111786 0.030150 0.009429 0.009249 0.011416 0.004323 0.094636 0.172394 0.260228 0.583798 -0.353153 -0.024506 0.037040 0.012499 -0.008060 0.00000 -2.34421994e-01 4.49577207e-02 -3.67893829e-01 2.57945788e+02 1.00694475e+01 1.89136666e+02 -1.47376168e+01 -1.99379251e+00 1.09461642e+02 -6.5568 0.0007 0.0014 0.0015 0.9783 4.4967 18.3279 18.6305 23.7357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2114 18.2940 23.2518 58.7247 76.7912 82.5003 91.7779 127.0459 158.8799 203.0313 210.2770 235.9912 252.0566 278.8401 289.5092 321.6874 352.5896 365.1810 386.5968 404.2724 419.9445 439.5378 450.2417 475.7018 538.9136 563.4371 610.2977 666.1642 674.9714 679.6492 709.0037 729.2643 756.1427 760.5152 794.2289 806.7108 831.9142 850.3341 856.1029 870.8600 899.7470 904.9384 947.6023 956.6161 992.1418 992.2519 995.2398 1013.6042 1042.1026 1046.4858 1051.4904 1068.1907 1101.6021 1114.4821 1127.9895 1131.1514 1149.0879 1160.2016 1172.4697 1173.3176 1199.5645 1244.3859 1256.8768 1263.1085 1267.3219 1292.6409 1297.3710 1309.8779 1320.6218 1331.9207 1339.8932 1347.7796 1355.1667 1371.3245 1375.2283 1394.3323 1430.8977 1450.2348 1451.3444 1456.0075 1459.0198 1464.3681 1469.1312 1477.0098 1482.2379 1519.2976 1578.2243 1616.4345 1658.0441 2827.7144 2838.4055 2902.3941 2967.4689 2985.7348 2986.6420 3024.0548 3032.9340 3037.9010 3039.9531 3045.2644 3046.5799 3055.7307 3128.1006 3142.2676 3159.2567 3176.8730 3187.4256 3501.1666 3.7702 4.6638 5.2016 4.3863 6.7051 5.2178 5.0324 3.4318 5.1753 4.0478 3.5860 2.4502 3.3447 4.5293 3.6214 2.5570 4.2862 3.2234 2.5062 3.5442 7.5356 3.4056 2.8881 2.9857 3.5966 2.1204 5.0838 5.2335 2.4086 5.9945 3.4055 2.1025 3.3519 1.2521 1.3711 1.4000 5.2460 1.9558 1.8247 1.3419 6.2228 2.3539 1.3539 1.3078 3.3898 1.3929 3.5537 6.3486 2.0476 2.1135 1.8465 3.3119 1.7354 2.2223 1.5949 1.7741 1.3345 2.3540 1.6372 1.5933 1.3734 1.6238 1.3619 1.3474 1.2384 1.2534 1.2816 1.7191 1.3114 1.3146 1.4224 1.4759 1.3921 1.7055 3.3862 1.4139 2.5993 1.1116 1.0924 2.1506 1.0893 1.0892 1.0886 1.0866 1.0944 2.5916 5.2264 6.6865 7.7915 1.0716 1.0704 1.0692 1.0625 1.0612 1.0615 1.0882 1.0931 1.0852 1.0832 1.0742 1.1013 1.1036 1.1077 1.0866 1.0917 1.0973 1.0964 1.0759 0.0007 0.0009 0.0017 0.0089 0.0233 0.0209 0.0250 0.0326 0.0770 0.0983 0.0934 0.0804 0.1252 0.2075 0.1788 0.1559 0.3140 0.2533 0.2207 0.3413 0.7830 0.3876 0.3449 0.3981 0.6154 0.3966 1.1156 1.3684 0.6465 1.6314 1.0086 0.6588 1.1292 0.4267 0.5096 0.5368 2.1391 0.8332 0.7879 0.5996 2.9681 1.1357 0.7163 0.7051 1.9659 0.8080 2.0739 3.8430 1.3101 1.3637 1.2028 2.2265 1.2408 1.6263 1.1956 1.3374 1.0382 1.8669 1.3260 1.2924 1.1644 1.4815 1.2676 1.2666 1.1719 1.2339 1.2710 1.7378 1.3476 1.3740 1.5046 1.5795 1.5063 1.8896 3.7732 1.6196 3.1356 1.3775 1.3557 2.6862 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