Gaussian 09 GINC-KIMIK2065 CBGUSER 000044036 EM64L-G09RevD.01 11-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 241.63089999999988 0 1 AuxInfo=1/0/N:15,5,6,7,8,13,14,16,17,11,3,4,12,18,9,10,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:38ClNCCCCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4s9;s2s9;s10;s12;s12;s2;s13;s14;s1s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s2;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6906.inp" -scrdir="/scratch/" chk=000044036.chk nprocshared=4 mem=3GB #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 000044036 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 11 15 31 5 6 9 19 7 8 10 20 7 21 22 8 23 24 25 26 27 28 10 11 12 29 30 13 14 16 32 17 33 34 35 36 18 37 18 38 1.7208 1.43 1.4663 1.0206 1.5442 1.5444 1.5259 1.0947 1.5452 1.5452 1.5262 1.0951 1.5441 1.0971 1.0967 1.5438 1.0966 1.0972 1.0965 1.0972 1.0973 1.0967 1.3525 1.4927 1.4482 1.0952 1.0964 1.3979 1.3982 1.395 1.0876 1.3949 1.0875 1.0942 1.0948 1.0947 1.3948 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 10 4 4 9 2 2 2 9 9 29 10 10 13 12 12 16 12 12 17 2 2 2 34 34 35 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 15 31 31 6 9 19 9 19 19 8 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 11 11 9 12 12 9 29 30 29 30 30 13 14 14 16 32 32 17 33 33 34 35 36 35 36 36 18 37 37 18 38 38 16 17 17 111.9201 110.1813 108.0663 108.0435 107.3813 110.8246 107.6349 110.1729 112.6071 107.9161 107.6837 110.7081 107.1323 110.7424 112.4626 109.8486 110.5737 110.2996 109.6375 109.7612 106.6687 109.8972 110.3714 110.3434 109.8068 109.6268 106.7442 109.8814 110.3661 110.3389 109.8417 109.6164 106.7461 109.8424 110.4224 110.3297 109.6499 109.8274 106.7198 113.7783 118.5992 127.6189 114.215 119.9339 125.8448 106.0812 111.1714 111.4993 111.8097 108.9058 107.4042 120.2304 120.211 119.5586 120.2195 120.7074 119.0731 120.2158 120.6979 119.0863 109.3257 111.3136 110.9964 108.1311 107.692 109.2701 120.0056 119.192 120.8024 120.0055 119.1978 120.7967 120.0077 119.9972 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 31 31 31 11 11 11 31 31 31 6 6 6 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 6 6 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 11 11 3 3 3 10 10 10 4 4 9 9 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 13 13 37 37 14 14 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 11 11 11 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 29 30 9 29 30 34 35 36 34 35 36 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 10 11 10 11 10 11 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 9 12 9 12 9 12 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 4 12 4 12 2 29 30 2 29 30 13 14 13 14 16 32 16 32 17 33 17 33 18 37 18 37 18 38 18 38 1 17 1 17 1 16 1 16 179.561 -58.6837 61.1381 -60.1701 61.5851 -178.5931 -179.2117 61.3944 -60.5559 59.2931 -60.1008 177.9489 -60.2896 178.5706 60.8273 55.5488 -65.591 176.6658 178.9169 57.7771 -59.9661 59.9497 -61.3022 -179.0411 -55.7229 -176.9749 65.2863 -178.8513 59.8968 -57.8421 -58.9813 121.6571 57.127 -122.2345 178.7514 -0.6101 60.0793 -61.2024 -178.9376 -55.2629 -176.5446 65.7202 -178.5789 60.1394 -57.5957 -60.4255 178.5211 60.7893 55.2788 -65.7746 176.4936 178.2539 57.2005 -60.5312 56.8959 -122.2461 -58.9628 121.8952 179.1338 -0.0082 0.2069 121.8025 -121.21 121.9077 -116.4967 0.4908 -121.2332 0.3625 117.35 0.4011 121.9182 -121.1149 121.991 -116.4919 0.475 -121.038 0.4791 117.4459 1.3864 -179.5309 -179.3213 -0.2385 -62.4976 176.1564 57.628 118.24 -3.106 -121.6344 -90.9754 89.0684 89.99 -89.9662 -179.964 0.0456 -0.0076 -179.9979 179.9712 -0.0175 0.0147 -179.974 0.0041 -179.9998 179.9946 -0.0093 -0.0185 179.9978 179.9704 -0.0133 -179.9909 -0.0078 0.0131 179.9963 179.9981 0.0149 -0.0185 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 11628 NPrTT= 57728 LenC2= 10569 LenP2D= 34527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00319 0.00452 0.00546 0.00759 0.01125 0.01328 0.01617 0.01918 0.01977 0.02032 0.02066 0.02130 0.02153 0.02155 0.02156 0.02159 0.02162 0.02188 0.02357 0.02516 0.03248 0.03558 0.04317 0.04498 0.04713 0.04875 0.04985 0.05003 0.05048 0.05340 0.05438 0.06778 0.06969 0.07396 0.07519 0.07644 0.07667 0.07685 0.07709 0.07732 0.07860 0.08530 0.09019 0.09273 0.09741 0.11124 0.11716 0.13055 0.13207 0.15236 0.15722 0.15890 0.16006 0.16058 0.16149 0.16273 0.17322 0.18399 0.19746 0.21613 0.21825 0.22869 0.23557 0.24507 0.24839 0.24880 0.25043 0.26014 0.26551 0.26610 0.27304 0.28032 0.28166 0.28540 0.29237 0.30918 0.33192 0.33851 0.33991 0.33997 0.34004 0.34047 0.34063 0.34081 0.34093 0.34122 0.34212 0.34277 0.34283 0.34323 0.34434 0.34817 0.35102 0.35160 0.35169 0.35426 0.36433 0.37921 0.40367 0.42258 0.43077 0.44392 0.45730 0.46343 0.47250 0.48440 0.51577 RFO step: Lambda=-2.38924791D-08. 1 2 0.00078870 0.00000059 0.00000044 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.45260 2.80518 2.78624 1.94372 2.95492 2.95335 2.88008 2.08449 2.95320 2.95645 2.89497 2.08804 2.95296 2.08807 2.09209 2.95325 2.09208 2.08873 2.09229 2.08969 2.08830 2.09200 2.60174 2.86594 2.80517 2.10794 2.10158 2.69347 2.69285 2.66782 2.06891 2.66605 2.07066 2.08702 2.11248 2.09058 2.65950 2.06734 2.66150 2.06729 1.99669 1.93638 1.95890 1.87755 1.90295 1.91914 1.89260 1.94686 1.92359 1.88304 1.90810 1.92865 1.88651 1.91247 1.94359 1.90318 1.91263 1.90050 1.94154 1.93717 1.86821 1.90594 1.90297 1.91434 1.93549 1.93554 1.86908 1.90501 1.90373 1.91448 1.93560 1.93491 1.86966 1.90209 1.91223 1.90027 1.93959 1.93911 1.86999 1.98581 2.07470 2.22203 1.96886 2.09856 2.21553 1.93357 1.96144 1.85902 1.93023 1.91645 1.86004 2.12660 2.10491 2.05125 2.12255 2.08444 2.07522 2.12378 2.08699 2.07220 1.91291 1.99780 1.91129 1.88655 1.87675 1.87454 2.07363 2.10721 2.10225 2.07286 2.10846 2.10186 2.08116 2.07991 2.12205 3.03555 -1.07859 0.95207 -1.00985 1.15919 -3.09334 3.10790 0.98534 -1.12043 0.88157 -1.24098 2.93644 -1.09463 3.05958 1.02146 0.95439 -1.17458 3.07048 3.06516 0.93619 -1.10193 1.06724 -1.05000 -3.09155 -0.98849 -3.10573 1.13590 -3.10993 1.05602 -0.98554 -1.04053 2.06531 0.99894 -2.17841 3.13461 -0.04274 1.05865 -1.05863 -3.10141 -0.98897 -3.10625 1.13415 -3.13404 1.03187 -1.01092 -1.08580 3.07176 1.03186 0.97574 -1.14989 3.09340 3.09670 0.97107 -1.06883 0.99065 -2.17262 -1.05478 2.06513 3.12680 -0.03648 0.02810 2.12590 -2.08260 2.13950 -2.04589 0.02880 -2.06549 0.03231 2.10699 0.01783 2.12677 -2.07598 2.11521 -2.05903 0.02140 -2.09370 0.01525 2.09568 0.04054 -3.07761 -3.06168 0.10335 -0.84568 -3.03240 1.20293 2.25477 0.06804 -1.97980 -2.38765 0.72159 0.72894 -2.44501 3.13044 0.03678 0.02025 -3.07341 -3.13430 0.03004 -0.02370 3.14064 -0.00353 -3.13040 3.09037 -0.03649 0.01030 -3.12827 3.12933 -0.00924 -3.14071 -0.01083 -0.01380 3.11608 3.13741 0.00752 -0.00719 -3.13708 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 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 0.00000 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 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00004 0.00005 0.00006 0.00008 0.00008 0.00007 0.00008 0.00009 -0.00004 0.00010 -0.00002 0.00012 -0.00009 0.00005 0.00021 0.00023 0.00021 0.00022 0.00024 0.00022 0.00017 0.00019 0.00017 0.00002 0.00006 0.00003 0.00010 0.00014 0.00012 0.00005 0.00009 0.00007 -0.00007 -0.00011 -0.00006 -0.00010 -0.00002 -0.00005 -0.00028 -0.00025 -0.00032 -0.00030 -0.00027 -0.00033 -0.00037 -0.00034 -0.00040 -0.00010 -0.00016 -0.00017 -0.00011 -0.00017 -0.00018 -0.00014 -0.00020 -0.00021 0.00002 0.00006 -0.00013 -0.00009 0.00040 0.00027 0.00039 0.00057 0.00043 0.00055 -0.00018 0.00000 -0.00022 -0.00004 0.00007 0.00003 -0.00010 -0.00015 -0.00015 -0.00006 0.00002 0.00011 0.00009 0.00004 0.00014 0.00008 0.00007 0.00001 -0.00002 -0.00009 0.00001 0.00000 0.00006 0.00006 -0.00009 -0.00008 -0.00002 -0.00002 0.00010 -0.00011 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00008 -0.00005 0.00008 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00007 0.00006 -0.00006 0.00011 0.00003 0.00002 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00005 0.00013 0.00004 -0.00001 0.00010 -0.00003 -0.00006 -0.00004 0.00003 0.00007 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00008 0.00006 -0.00007 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00005 -0.00006 0.00007 -0.00001 0.00017 0.00006 0.00002 -0.00006 -0.00012 -0.00008 0.00011 -0.00005 -0.00006 0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00106 0.00116 0.00111 0.00130 0.00140 0.00135 0.00018 0.00014 0.00019 -0.00003 -0.00006 -0.00001 0.00017 0.00023 0.00020 0.00016 0.00021 0.00018 0.00017 0.00022 0.00019 0.00009 0.00006 0.00009 0.00009 0.00007 0.00010 0.00020 0.00017 0.00020 0.00005 0.00045 0.00008 0.00047 -0.00004 0.00035 0.00016 0.00018 0.00015 0.00015 0.00017 0.00014 0.00016 0.00018 0.00015 0.00009 0.00011 0.00009 0.00017 0.00019 0.00017 0.00011 0.00012 0.00010 0.00006 0.00006 0.00000 0.00001 0.00005 0.00006 -0.00024 -0.00023 -0.00027 -0.00020 -0.00020 -0.00023 -0.00030 -0.00030 -0.00033 -0.00018 -0.00018 -0.00021 -0.00016 -0.00016 -0.00020 -0.00018 -0.00018 -0.00022 -0.00012 -0.00013 -0.00055 -0.00056 0.00099 0.00083 0.00104 0.00144 0.00128 0.00149 -0.00028 -0.00018 -0.00027 -0.00017 0.00008 0.00007 -0.00002 -0.00003 -0.00013 -0.00010 -0.00003 0.00000 0.00004 0.00002 0.00005 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 3.45269 2.80506 2.78618 1.94373 2.95491 2.95335 2.88010 2.08449 2.95312 2.95640 2.89505 2.08805 2.95300 2.08810 2.09210 2.95326 2.09210 2.08875 2.09231 2.08970 2.08831 2.09202 2.60173 2.86596 2.80522 2.10801 2.10164 2.69341 2.69297 2.66785 2.06894 2.66600 2.07067 2.08704 2.11250 2.09059 2.65947 2.06735 2.66153 2.06729 1.99670 1.93644 1.95903 1.87759 1.90293 1.91924 1.89257 1.94680 1.92356 1.88307 1.90817 1.92863 1.88647 1.91247 1.94356 1.90316 1.91270 1.90056 1.94146 1.93717 1.86817 1.90594 1.90297 1.91433 1.93551 1.93554 1.86905 1.90501 1.90375 1.91452 1.93558 1.93488 1.86966 1.90208 1.91224 1.90031 1.93957 1.93909 1.86998 1.98585 2.07473 2.22198 1.96881 2.09863 2.21552 1.93374 1.96150 1.85904 1.93017 1.91632 1.85996 2.12671 2.10485 2.05119 2.12258 2.08445 2.07518 2.12382 2.08694 2.07221 1.91296 1.99780 1.91130 1.88654 1.87673 1.87450 2.07362 2.10721 2.10226 2.07284 2.10844 2.10190 2.08114 2.07993 2.12206 3.03662 -1.07743 0.95318 -1.00855 1.16059 -3.09199 3.10807 0.98549 -1.12024 0.88155 -1.24104 2.93642 -1.09446 3.05981 1.02166 0.95455 -1.17437 3.07066 3.06533 0.93641 -1.10174 1.06733 -1.04994 -3.09146 -0.98840 -3.10567 1.13599 -3.10973 1.05619 -0.98533 -1.04048 2.06575 0.99902 -2.17793 3.13457 -0.04239 1.05881 -1.05845 -3.10126 -0.98882 -3.10608 1.13429 -3.13388 1.03205 -1.01077 -1.08570 3.07187 1.03195 0.97592 -1.14970 3.09357 3.09681 0.97119 -1.06873 0.99071 -2.17256 -1.05478 2.06513 3.12685 -0.03642 0.02786 2.12566 -2.08287 2.13930 -2.04609 0.02856 -2.06579 0.03201 2.10666 0.01765 2.12660 -2.07619 2.11504 -2.05919 0.02120 -2.09388 0.01507 2.09547 0.04042 -3.07774 -3.06223 0.10279 -0.84469 -3.03158 1.20397 2.25621 0.06933 -1.97831 -2.38793 0.72142 0.72866 -2.44518 3.13052 0.03685 0.02023 -3.07344 -3.13443 0.02994 -0.02373 3.14064 -0.00349 -3.13038 3.09042 -0.03647 0.01035 -3.12824 3.12935 -0.00924 -3.14075 -0.01086 -0.01382 3.11608 3.13740 0.00750 -0.00718 -3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004936 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.734289e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 11 15 31 5 6 9 19 7 8 10 20 7 21 22 8 23 24 25 26 27 28 10 11 12 29 30 13 14 16 32 17 33 34 35 36 18 37 18 38 1.827 1.4844 1.4744 1.0286 1.5637 1.5628 1.5241 1.1031 1.5628 1.5645 1.532 1.1049 1.5626 1.105 1.1071 1.5628 1.1071 1.1053 1.1072 1.1058 1.1051 1.107 1.3768 1.5166 1.4844 1.1155 1.1121 1.4253 1.425 1.4118 1.0948 1.4108 1.0957 1.1044 1.1179 1.1063 1.4073 1.094 1.4084 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 10 4 4 9 2 2 2 9 9 29 10 10 13 12 12 16 12 12 17 2 2 2 34 34 35 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 15 31 31 6 9 19 9 19 19 8 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 11 11 9 12 12 9 29 30 29 30 30 13 14 14 16 32 32 17 33 33 34 35 36 35 36 36 18 37 37 18 38 38 16 17 17 114.4021 110.9464 112.2365 107.5757 109.0308 109.9586 108.4381 111.5471 110.2137 107.8903 109.3262 110.5035 108.0888 109.5767 111.3597 109.0443 109.5854 108.8904 111.2419 110.9917 107.0404 109.2021 109.0322 109.6834 110.8952 110.898 107.0903 109.1489 109.0759 109.6919 110.9019 110.862 107.1238 108.9817 109.5624 108.8773 111.1302 111.1028 107.1425 113.7787 118.8716 127.3128 112.8075 120.2385 126.9406 110.7854 112.382 106.514 110.594 109.8043 106.5724 121.845 120.6024 117.5279 121.6129 119.4297 118.9016 121.6837 119.5755 118.7283 109.6018 114.4656 109.5089 108.0911 107.53 107.4033 118.81 120.7343 120.4502 118.7662 120.8058 120.4277 119.2419 119.1702 121.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 15 31 31 31 11 11 11 31 31 31 6 6 6 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 6 6 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 11 11 3 3 3 10 10 10 4 4 9 9 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 13 13 37 37 14 14 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 11 11 11 11 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 29 30 9 29 30 34 35 36 34 35 36 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 10 11 10 11 10 11 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 9 12 9 12 9 12 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 4 12 4 12 2 29 30 2 29 30 13 14 13 14 16 32 16 32 17 33 17 33 18 37 18 37 18 38 18 38 1 17 1 17 1 16 1 173.9245 -61.7987 54.5496 -57.8604 66.4164 -177.2353 178.0694 56.4561 -64.1957 50.5105 -71.1029 168.2454 -62.7178 175.301 58.5252 54.6826 -67.2986 175.9256 175.621 53.6398 -63.136 61.1484 -60.1605 -177.1329 -56.6366 -177.9455 65.0821 -178.1857 60.5054 -56.4671 -59.618 118.3333 57.2352 -124.8135 179.5997 -2.449 60.6563 -60.655 -177.6979 -56.6637 -177.9749 64.9821 -179.567 59.1217 -57.9213 -62.2115 175.999 59.121 55.9059 -65.8836 177.2385 177.4279 55.6384 -61.2395 56.7602 -124.4821 -60.4346 118.323 179.1524 -2.0899 1.6101 121.805 -119.3243 122.5844 -117.2207 1.65 -118.3437 1.8512 120.7219 1.0215 121.8552 -118.9448 121.1923 -117.974 1.2261 -119.96 0.8737 120.0738 2.3229 -176.3342 -175.4213 5.9216 -48.4537 -173.744 68.9229 129.1889 3.8987 -113.4345 -136.802 41.3442 41.7651 -140.0887 179.3611 2.1074 1.1603 -176.0934 -179.5822 1.7212 -1.3579 179.9454 -0.2025 -179.3587 177.0652 -2.0909 0.5902 -179.2367 179.2975 -0.5293 -179.9496 -0.6206 -0.791 178.538 179.7604 0.431 -0.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.63089999999988 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7.416639 8.118062 2.666571 3.034770 2.593730 4.747720 6.815280 1.798919 0.000000 9.134853 2.118301 4.551931 6.534132 5.546775 5.676194 6.624317 6.753133 4.120673 5.353730 2.779406 5.897853 5.677899 7.076960 1.106285 6.663287 7.896805 7.694214 3.871862 7.477788 5.191195 6.167777 6.267365 5.431069 7.607314 6.816299 7.058235 7.705882 3.226973 2.486178 2.987394 5.030939 7.529563 1.783141 1.792567 0.000000 2.927649 6.247033 6.710882 5.938234 7.573891 6.958075 7.158774 6.534908 5.263698 4.725017 4.986619 3.468083 2.183680 3.918556 6.633379 1.093991 3.446465 2.176691 7.254629 5.893134 7.767851 8.586488 8.063297 6.673522 8.045533 7.119416 6.010034 7.510655 4.077337 5.117987 6.481605 2.500284 5.014191 7.650385 6.069790 6.834586 0.000000 2.926529 7.290670 7.079565 5.155785 7.040834 7.440102 5.928796 6.421481 5.889080 4.709906 6.378803 3.468091 3.919562 2.183569 8.192656 3.446222 1.093963 2.177382 7.981066 4.512013 7.149806 8.025543 8.383766 7.786591 6.534451 5.394836 6.286506 6.991434 5.671326 7.136626 6.919303 5.013277 2.497848 8.919683 7.813193 8.850475 4.345684 0.000000 0.5859017 0.2047879 0.1691387 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= 220 221 222 222 222 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 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= 11628 NPrTT= 57728 LenC2= 10481 LenP2D= 34046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1135.07511940697 -1135.16476827877 -0.089648871803 -1135.42219835020 -0.257430071426 -1135.41540157957 0.006796770624 -1135.44594105111 -0.030539471535 -1135.44875241976 -0.002811368648 -1135.44891628284 -0.000163863084 -1135.44894545724 -0.000029174400 -1135.44876358059 0.000181876655 -1135.44876369453 -0.000000113947 -1135.44876395521 -0.000000260681 -1135.44876408227 -0.000000127051 -1135.44876409725 -0.000000014986 -1135.44876409828 -0.000000001024 -1135.44876409836 -0.000000000086 -1135.44876409836 0.000000000003 -1135.44876410 16 1.131746217591e+03 -5.512754977937e+03 1.820250710459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.30381231e-01 -7.49207197e-02 -2.96350286e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047165168 -0.004980742 -0.000467564 0.017770238 -0.029322454 -0.010607444 -0.005249803 -0.000403433 -0.000308912 0.002344937 -0.003492642 0.001575376 0.004721448 -0.001788120 -0.004484528 0.001839582 0.001655132 0.004327692 -0.000212231 0.001889813 -0.005135027 -0.000063504 0.005958114 0.003916879 0.013617887 0.006677876 0.009942824 0.014064571 0.009889295 -0.004738877 -0.008515408 0.023396253 0.005234914 0.001048094 -0.002864474 0.001363470 -0.004191126 0.002707572 0.006346268 -0.003203633 -0.001430466 -0.006696825 0.007245192 -0.002686158 -0.006588517 -0.005381818 0.003620964 0.012030984 -0.004644221 -0.004097653 -0.012179488 0.030433128 0.003221635 0.000168043 0.000854534 -0.006539444 -0.000202257 -0.005305853 0.002783118 -0.001039777 0.001021146 -0.006026294 -0.000392226 0.007221778 0.001257847 0.001303376 0.007333950 0.000220037 -0.001075265 0.000416562 -0.003686595 0.004878623 0.001235659 0.007479815 -0.000964218 -0.004785871 0.000291022 -0.004088285 -0.005073813 0.002370184 0.002530627 0.001403622 0.006606830 -0.003332445 -0.015120821 0.001116556 0.005641679 0.005253191 -0.005451719 0.005515124 0.000931637 0.006371672 -0.008128543 0.003732768 0.000976518 0.003425315 0.003998752 -0.000684583 -0.003472026 0.003052612 -0.005352360 -0.004022351 -0.012748746 -0.007944528 0.004168446 0.001976839 -0.000389110 0.005678476 -0.005050482 0.000404368 0.003583128 -0.004805629 -0.001753848 -0.003706670 0.047165168 0.008356411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1135.47115805681 -1135.47116880593 -0.000010749116 -1135.47116874665 0.000000059284 -1135.47116887780 -0.000000131158 -1135.47116888095 -0.000000003141 -1135.47116888252 -0.000000001574 -1135.47116888260 -0.000000000079 -1135.47116888262 -0.000000000023 -1135.47116888 8 1.130540801650e+03 -5.453083992080e+03 1.791106854621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699152 -13.979786 -9.964639 -9.922316 -9.920826 -9.919220 -9.918829 -9.914885 -9.914691 -9.910873 -9.902199 -9.900671 -9.898921 -9.893419 -9.890145 -9.889446 -9.888057 -9.887693 -9.178178 -7.003854 -6.990258 -6.989928 -0.819355 -0.807188 -0.783389 -0.757634 -0.697746 -0.689540 -0.682432 -0.660643 -0.650933 -0.620825 -0.574131 -0.561079 -0.550991 -0.539549 -0.522676 -0.507124 -0.468643 -0.444005 -0.434663 -0.424581 -0.419048 -0.406202 -0.400505 -0.400011 -0.387492 -0.384945 -0.380530 -0.356058 -0.354902 -0.345953 -0.333634 -0.330175 -0.327206 -0.323520 -0.322972 -0.320644 -0.316742 -0.308930 -0.303782 -0.287023 -0.265399 -0.257957 -0.252041 -0.247770 -0.236992 -0.231714 -0.190461 -0.166193 -0.057655 -0.048009 -0.011753 0.003200 0.064237 0.083615 0.085400 0.091474 0.102968 0.105163 0.110591 0.113713 0.119050 0.123269 0.129537 0.134073 0.140386 0.146143 0.155396 0.159490 0.162050 0.168841 0.174633 0.175945 0.177993 0.183369 0.190102 0.195233 0.198851 0.205178 0.210225 0.219168 0.226689 0.236593 0.240490 0.245249 0.253479 0.263273 0.273284 0.274985 0.286514 0.288734 0.291301 0.297372 0.303380 0.311011 0.315088 0.319146 0.324564 0.330229 0.333080 0.340516 0.341029 0.358463 0.363368 0.368438 0.377585 0.386189 0.391690 0.398822 0.402070 0.410208 0.419636 0.423393 0.426588 0.428278 0.438996 0.444735 0.456315 0.458065 0.482519 0.491783 0.507846 0.511738 0.521690 0.531366 0.534289 0.540318 0.564800 0.567608 0.576099 0.592044 0.598765 0.615146 0.623256 0.631268 0.647798 0.679949 0.691617 0.702689 0.723868 0.739578 0.742194 0.749674 0.753911 0.789808 0.814921 0.861216 0.871713 0.885981 0.907935 0.924717 0.938871 0.953346 0.970013 0.973803 0.985976 0.998252 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0.14369 -0.03220 0.00380 -0.01204 0.00293 0.00978 -0.00300 0.01492 0.01698 -0.00552 0.08578 -0.07979 0.00707 -0.04958 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97454 1.01044 1.08682 0.92811 1.78194 1.80254 1.80311 0.22894 0.22783 0.22743 0.65824 0.91523 0.92629 0.57097 0.98121 0.97484 1.15936 0.83103 0.83410 0.74300 1.19034 0.91029 0.93926 0.45477 0.10677 0.12975 1.17431 0.81401 0.71921 0.64457 0.87991 0.89283 0.85186 0.12324 0.10206 0.04507 1.17432 0.81399 0.71898 0.64920 0.88539 0.87475 0.85667 0.14014 0.12521 0.05254 1.17434 0.81418 0.72499 0.62684 0.88991 0.89120 0.86064 0.18592 0.19787 0.10640 1.17433 0.81418 0.72378 0.63192 0.89430 0.84947 0.89965 0.19316 0.09058 0.20645 1.17433 0.81419 0.72465 0.62800 0.86944 0.89328 0.88037 0.13127 0.18057 0.16860 1.17433 0.81419 0.72393 0.63204 0.87748 0.88334 0.88180 0.15757 0.17136 0.14424 1.17442 0.81378 0.74718 0.43669 0.90160 0.88382 0.77706 -0.12410 -0.09222 0.19966 1.17435 0.81374 0.74223 0.47942 0.89425 0.88913 0.81023 -0.13256 -0.04995 0.21102 1.17430 0.81411 0.72596 0.70597 0.89900 0.84793 0.89608 0.22935 0.08434 0.18920 1.17437 0.81380 0.75218 0.48874 0.91712 0.79497 0.88414 -0.10998 0.14476 -0.19518 1.17439 0.81394 0.75237 0.56068 0.91736 0.78762 0.90374 0.07220 0.23990 0.18232 1.17438 0.81397 0.75086 0.56549 0.91449 0.79647 0.89957 0.06453 0.23860 0.19365 1.17429 0.81442 0.73344 0.68392 0.93432 0.81160 0.92944 0.21894 0.10611 0.22398 1.17437 0.81407 0.75091 0.53197 0.92070 0.80142 0.89735 0.02058 0.21640 0.10659 1.17438 0.81406 0.75122 0.53191 0.92297 0.80025 0.89485 0.04013 0.19780 0.09644 1.17451 0.81398 0.74927 0.65398 0.74323 0.85504 0.93203 -0.04361 0.20299 0.03509 0.51471 0.23294 0.51947 0.24920 0.51677 0.25874 0.51606 0.27121 0.51569 0.27449 0.51675 0.25441 0.51574 0.27668 0.51679 0.26114 0.51630 0.25453 0.51587 0.27489 0.51377 0.24961 0.51201 0.27316 0.50563 0.23570 0.51636 0.22838 0.51611 0.24249 0.51292 0.26364 0.51105 0.29572 0.51296 0.26197 0.51217 0.23477 0.51212 0.23595 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.066332 -0.298678 -0.247054 -0.291183 -0.472301 -0.477830 -0.464700 -0.460272 0.282112 0.168144 -0.566256 0.335067 -0.404522 -0.412002 -0.630454 -0.234366 -0.223998 -0.116512 0.252352 0.231336 0.224489 0.212722 0.209813 0.228838 0.207581 0.222068 0.229162 0.209243 0.236620 0.214837 0.258675 0.255261 0.241405 0.223448 0.193230 0.225066 0.253067 0.251928 0.00000 8.91740986e-01 -1.31644881e-01 -1.08691255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2666 -0.3346 -0.2763 2.3077 -130.8568 -110.3456 -108.6841 1.7098 -0.4940 -3.5741 -14.2280 6.2833 7.9447 1.7098 -0.4940 -3.5741 175.4266 -17.8995 5.9201 43.6101 10.3283 -1.6568 22.4573 -3.1362 -4.9055 10.5164 -6370.4802 -1921.3065 -680.0904 186.1925 -5.6727 91.9532 164.6640 4.8179 145.5859 -1325.9737 -1059.1429 -434.5629 19.7191 -6.4257 20.6717 0 -1135.4711689 8.799E-9 1.63E-5 -10.5781706,4.6714586,5.906712,1.2711893,-0.3672704,-2.6572305 C01 [X(C16H20Cl1N1)] 0.891741 -0.1316449 -0.1086913 @ -0.000017223 -0.000005550 -0.000011761 -0.000037514 -0.000016309 0.000044644 0.000000795 0.000010906 -0.000009061 0.000039191 0.000004817 -0.000019848 0.000011028 -0.000005970 0.000019648 -0.000004782 -0.000006843 0.000001153 -0.000025072 0.000007160 0.000014460 -0.000016523 -0.000004147 -0.000009510 -0.000007948 0.000020481 -0.000013799 0.000025356 -0.000009786 0.000015501 0.000034071 -0.000028642 -0.000038804 -0.000024486 -0.000037381 0.000054237 0.000017969 0.000017300 -0.000041380 -0.000040469 0.000009700 -0.000031193 0.000005327 0.000031613 -0.000005432 -0.000027399 0.000001766 -0.000015108 0.000025312 0.000000619 -0.000018785 0.000018967 -0.000012174 0.000011045 0.000000045 0.000001633 0.000013891 -0.000002652 -0.000002710 -0.000006325 0.000000204 -0.000004984 0.000002273 0.000004543 -0.000000216 -0.000002473 0.000001548 0.000004152 0.000005142 -0.000003451 0.000005122 0.000010394 0.000005461 0.000003560 0.000001477 0.000009422 -0.000003519 -0.000006339 -0.000005887 0.000002332 -0.000001161 0.000001742 0.000006643 0.000001264 -0.000018268 -0.000001733 0.000011362 0.000003673 0.000014439 0.000015667 0.000019904 0.000016932 0.000002194 -0.000000089 -0.000002192 0.000000651 0.000005813 -0.000002880 -0.000007081 0.000005581 -0.000005322 0.000009970 -0.000004548 -0.000004399 0.000010169 -0.000000498 0.000000432 0.000014204 -0.000003687 0.000000259 -0.000006518 0.000004545 -0.000005107 -0.000014767 241.63089999999988 AuxInfo=1/0/N:15,5,6,7,8,13,14,16,17,11,3,4,12,18,9,10,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:38ClNCCCCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4s9;s2s9;s10;s12;s12;s2;s13;s14;s1s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s2;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000044036 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.63089999999988 0 1 AuxInfo=1/0/N:15,5,6,7,8,13,14,16,17,11,3,4,12,18,9,10,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:38ClNCCCCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4s9;s2s9;s10;s12;s12;s2;s13;s14;s1s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s2;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19344.inp" -scrdir="/scratch/" chk=000044036-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044036 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000073 0.053853 0.016052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.373708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.9651689914 228 524 228 70 70 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 0 241.63089999999988 AuxInfo=1/0/N:15,5,6,7,8,13,14,16,17,11,3,4,12,18,9,10,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:38ClNCCCCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4s9;s2s9;s10;s12;s12;s2;s13;s14;s1s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s2;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.153995 0.000000 8.498046 2.995786 0.000000 7.031786 4.737714 2.585824 0.000000 8.920445 3.686409 1.563679 2.546797 0.000000 8.799769 4.405983 1.562844 2.545675 2.522589 0.000000 8.095914 4.646560 2.545884 1.562766 1.562639 2.977185 0.000000 7.992049 5.255294 2.547826 1.564486 2.962193 1.562792 2.528238 0.000000 7.073360 2.470105 1.524072 2.424374 2.514373 2.504389 2.899081 2.910232 0.000000 6.148489 3.650766 2.431138 1.531951 2.931199 2.895954 2.524624 2.506552 1.376784 0.000000 7.076517 1.484436 2.618196 3.898296 3.669393 3.711648 4.287749 4.347527 1.516592 2.593638 0.000000 4.664190 4.373190 3.869062 2.615506 4.336988 4.259033 3.712472 3.648671 2.560392 1.484434 3.190670 0.000000 4.110630 4.612399 4.604279 3.821242 5.404708 4.915274 5.008157 4.505789 3.174398 2.543185 3.265196 1.425325 0.000000 4.109494 5.412048 4.905648 3.115622 4.986682 5.293430 4.006834 4.406953 3.743117 2.527423 4.425989 1.424996 2.437133 0.000000 8.666727 1.474413 4.370467 6.155887 5.124315 5.687318 6.117832 6.618006 3.811250 4.956837 2.487144 5.448315 5.386481 6.488656 0.000000 2.798360 5.751937 6.002618 5.003844 6.718347 6.293905 6.188995 5.756151 4.553628 3.842059 4.495842 2.476711 1.411751 2.824718 6.341517 0.000000 2.798225 6.413929 6.237859 4.483885 6.382890 6.596046 5.403174 5.679318 4.969149 3.831163 5.403479 2.476461 2.825619 1.410814 7.305878 2.457750 0.000000 1.827035 6.538628 6.678947 5.251041 7.112725 7.001558 6.331461 6.235478 5.274294 4.321473 5.409746 2.837156 2.426644 2.426200 7.220535 1.407349 1.408408 0.000000 9.231359 2.638643 1.103064 3.687586 2.199854 2.219347 3.509101 3.523882 2.168247 3.364574 2.654183 4.709603 5.258684 5.821866 3.832786 6.650004 7.106254 7.439167 0.000000 6.583521 5.668035 3.690333 1.104942 3.516948 3.508576 2.207439 2.197033 3.372361 2.191077 4.759485 2.694228 3.946978 2.734092 7.055146 4.904735 3.986641 4.901508 4.791507 0.000000 9.030763 3.240795 2.196450 3.317578 1.104960 3.490554 2.216739 3.986309 2.812796 3.371727 3.610547 4.622964 5.664920 5.194129 4.608547 6.916649 6.531561 7.266446 2.493546 4.217690 0.000000 9.965543 4.479689 2.188990 3.287369 1.107089 2.723728 2.215165 3.315537 3.469234 3.920763 4.579013 5.359980 6.411848 5.991921 5.843361 7.746819 7.399095 8.153685 2.544477 4.195900 1.778636 0.000000 9.868139 5.067711 2.190101 3.305605 2.739693 1.107082 3.363865 2.214066 3.463877 3.904606 4.606815 5.307370 6.018752 6.256457 6.320837 7.394896 7.591340 8.067338 2.552405 4.209957 3.731629 2.472448 0.000000 8.793699 4.531239 2.197241 3.295687 3.492752 1.105310 3.988198 2.212770 2.783583 3.295601 3.674714 4.468824 4.807663 5.665684 5.633914 6.161186 6.857597 7.047834 2.536304 4.182134 4.348960 3.729287 1.779483 0.000000 8.848910 5.668623 3.310062 2.190684 2.214101 3.369221 1.107194 2.751309 3.906534 3.481522 5.335325 4.610383 5.920393 4.762003 7.140199 7.063216 6.116225 7.125736 4.221054 2.529456 2.943661 2.354484 3.466280 4.440706 0.000000 7.743320 4.730739 3.291354 2.197658 2.212560 3.986341 1.105819 3.497902 3.300918 2.804638 4.498277 3.683115 5.055586 3.671121 6.151117 6.096439 4.997171 6.050403 4.172273 2.530643 2.356965 2.960435 4.434454 4.938851 1.780366 0.000000 7.557282 5.746892 3.312572 2.196953 3.983424 2.215550 3.495129 1.105083 3.338344 2.788304 4.620351 3.579751 4.176175 4.389650 7.011493 5.326096 5.497997 5.879780 4.215401 2.501241 4.955651 4.392894 2.946725 2.355484 3.744982 4.352389 0.000000 8.767607 6.159423 3.293620 2.189492 3.321988 2.216677 2.735527 1.107041 3.905512 3.466564 5.374227 4.564349 5.512242 5.107525 7.556348 6.700000 6.369411 7.052212 4.213842 2.527652 4.400660 3.376667 2.356329 2.958180 2.492227 3.742295 1.779866 0.000000 6.114049 2.169991 3.554918 4.235951 4.455314 4.544770 4.784532 4.896046 2.175876 2.744947 1.115475 2.779304 2.581697 3.929235 2.810644 3.621738 4.684764 4.536657 3.741722 4.902836 4.341284 5.455946 5.524253 4.482996 5.867849 4.812714 5.024444 5.953345 0.000000 7.534253 2.092569 2.963909 4.486752 4.301431 3.748269 5.025619 4.583091 2.163264 3.262952 1.112108 3.840746 3.614379 5.194252 2.661880 4.820400 6.103663 5.926360 2.778014 5.370721 4.385890 5.066871 4.607689 3.393875 5.999823 5.401385 4.702471 5.629522 1.785702 0.000000 8.052404 1.028570 3.202376 4.615287 3.449927 4.721786 4.292027 5.386941 2.682855 3.631909 2.086429 4.317201 4.788019 5.130154 2.092763 5.865355 6.147474 6.446992 3.043126 5.474815 2.770274 4.304281 5.351982 5.055840 5.319778 4.164711 5.985781 6.215094 2.525481 2.967662 0.000000 4.962669 4.274016 4.333467 4.092786 5.407787 4.576283 5.281433 4.455676 2.975648 2.763944 2.831212 2.182587 1.094822 3.432881 4.935694 2.164645 3.919429 3.414636 4.828649 4.435023 5.710957 6.350035 5.675456 4.252493 6.204104 5.501037 4.071141 5.529267 2.297263 2.860460 4.679920 0.000000 4.960886 5.674571 4.884833 2.855430 4.628651 5.291114 3.437529 4.306739 3.974803 2.741016 4.871556 2.184633 3.435581 1.095745 6.870992 3.920362 2.162669 3.414603 5.860270 2.327508 4.825410 5.567850 6.133239 5.857817 4.065577 2.940003 4.493028 4.822257 4.548728 5.731034 5.247961 4.347505 0.000000 9.535994 2.118056 4.927511 6.822676 5.448247 6.332390 6.552831 7.323584 4.586747 5.743497 3.429852 6.314585 6.378782 7.255034 1.104404 7.320947 8.099214 8.108909 4.287468 7.742307 4.765672 6.061421 6.838400 6.381249 7.527583 6.518064 7.828441 8.186142 3.799777 3.678852 2.391761 5.994694 7.525696 0.000000 8.019741 2.188321 5.090145 6.527587 5.833243 6.368511 6.624400 7.125594 4.235725 5.182509 2.801511 5.366828 5.124533 6.321943 1.117878 5.870009 6.945522 6.724898 4.718023 7.315966 5.311358 6.662192 7.115450 6.278372 7.696785 6.540012 7.416639 8.118062 2.666571 3.034770 2.593730 4.747720 6.815280 1.798919 0.000000 9.134852 2.118300 4.551931 6.534132 5.546775 5.676194 6.624317 6.753133 4.120673 5.353729 2.779405 5.897852 5.677899 7.076960 1.106285 6.663287 7.896805 7.694214 3.871862 7.477789 5.191196 6.167777 6.267366 5.431069 7.607314 6.816299 7.058234 7.705882 3.226974 2.486178 2.987395 5.030939 7.529562 1.783141 1.792567 0.000000 2.927650 6.247033 6.710881 5.938234 7.573891 6.958075 7.158774 6.534908 5.263698 4.725017 4.986618 3.468082 2.183679 3.918556 6.633378 1.093992 3.446465 2.176692 7.254628 5.893134 7.767851 8.586488 8.063297 6.673522 8.045533 7.119415 6.010033 7.510655 4.077336 5.117987 6.481605 2.500283 5.014191 7.650385 6.069790 6.834585 0.000000 2.926528 7.290670 7.079565 5.155784 7.040834 7.440102 5.928796 6.421481 5.889081 4.709906 6.378803 3.468091 3.919562 2.183569 8.192656 3.446221 1.093963 2.177382 7.981067 4.512013 7.149806 8.025543 8.383766 7.786591 6.534451 5.394836 6.286505 6.991434 5.671325 7.136626 6.919303 5.013277 2.497848 8.919683 7.813193 8.850474 4.345685 0.000000 C16H20ClN 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 0 241.63089999999988 AuxInfo=1/0/N:15,5,6,7,8,13,14,16,17,11,3,4,12,18,9,10,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:38ClNCCCCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4s9;s2s9;s10;s12;s12;s2;s13;s14;s1s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s2;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5859017 0.2047879 0.1691387 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= 11628 NPrTT= 57728 LenC2= 10481 LenP2D= 34046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1135.13828323437 -1135.20915481481 -0.070871580441 -1135.44315801462 -0.234003199809 -1135.44234219544 0.000815819176 -1135.47027074113 -0.027928545691 -1135.47095453517 -0.000683794035 -1135.47101529531 -0.000060760142 -1135.47104487398 -0.000029578672 -1135.47104776669 -0.000002892707 -1135.47108674964 -0.000038982953 -1135.47108713039 -0.000000380744 -1135.47108700379 0.000000126598 -1135.47108731860 -0.000000314813 -1135.47108732813 -0.000000009530 -1135.47108732877 -0.000000000638 -1135.47108732890 -0.000000000126 -1135.47108732885 0.000000000046 -1135.47108733 17 1.130541050203e+03 -5.453083992217e+03 1.791106685694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790182. 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= 26106 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= 1.11D-14 1.00D-09 XBig12= 4.95D+02 1.62D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.13D+01 2.41D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.41D-01 1.35D-01. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.76D-04 3.72D-03. 64 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 8.56D-08 2.86D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.95D-12 3.03D-07. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.80D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.345 -0.388 168.108 -3.435 16.520 139.256 450.119 -12.350 280.283 -13.240 56.957 256.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3102.500S 2017-05-11T14:38:55.000+02:00 -100.69915 -13.97981 -9.96464 -9.92231 -9.92083 -9.91922 -9.91883 -9.91488 -9.91469 -9.91088 -9.90220 -9.90068 -9.89893 -9.89342 -9.89014 -9.88944 -9.88806 -9.88768 -9.17818 -7.00385 -6.99026 -6.98993 -0.81936 -0.80718 -0.78339 -0.75763 -0.69774 -0.68954 -0.68243 -0.66064 -0.65093 -0.62083 -0.57414 -0.56108 -0.55099 -0.53955 -0.52268 -0.50712 -0.46864 -0.44401 -0.43466 -0.42458 -0.41904 -0.40620 -0.40051 -0.40001 -0.38750 -0.38495 -0.38053 -0.35606 -0.35490 -0.34595 -0.33364 -0.33018 -0.32720 -0.32352 -0.32297 -0.32064 -0.31675 -0.30893 -0.30379 -0.28702 -0.26539 -0.25796 -0.25205 -0.24777 -0.23699 -0.23172 -0.19046 -0.16621 -0.05765 -0.04800 -0.01175 0.00320 0.06423 0.08362 0.08540 0.09147 0.10297 0.10516 0.11059 0.11371 0.11905 0.12327 0.12955 0.13406 0.14038 0.14614 0.15539 0.15948 0.16204 0.16883 0.17464 0.17594 0.17800 0.18336 0.19008 0.19523 0.19885 0.20518 0.21022 0.21916 0.22668 0.23659 0.24049 0.24523 0.25348 0.26326 0.27327 0.27496 0.28649 0.28873 0.29128 0.29737 0.30338 0.31101 0.31510 0.31915 0.32455 0.33023 0.33309 0.34051 0.34102 0.35844 0.36337 0.36841 0.37758 0.38622 0.39170 0.39881 0.40208 0.41021 0.41963 0.42338 0.42659 0.42827 0.43899 0.44472 0.45631 0.45806 0.48252 0.49177 0.50785 0.51173 0.52173 0.53135 0.53421 0.54036 0.56474 0.56762 0.57609 0.59204 0.59876 0.61516 0.62325 0.63128 0.64781 0.67999 0.69164 0.70270 0.72388 0.73958 0.74224 0.74967 0.75390 0.78982 0.81493 0.86121 0.87173 0.88597 0.90793 0.92471 0.93890 0.95334 0.97000 0.97382 0.98598 0.99824 1.01949 1.03160 1.04254 1.04680 1.06407 1.07696 1.08590 1.09474 1.10889 1.11949 1.13523 1.16456 1.17414 1.18938 1.19968 1.21656 1.22364 1.23761 1.25032 1.26627 1.31167 1.34174 1.34742 1.39940 1.46341 1.49403 1.52694 1.65835 5.87882 5.90957 5.91432 8.81119 22.32779 22.45575 22.54901 22.55126 22.56607 22.59486 22.61872 22.63374 22.64304 22.66170 22.68415 22.68930 22.70044 22.75284 22.77538 22.84134 31.50661 217.71299 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.066330 -0.298635 -0.247349 -0.291266 -0.472423 -0.477605 -0.464452 -0.460240 0.282445 0.167935 -0.566474 0.335265 -0.404564 -0.412034 -0.630529 -0.234434 -0.223937 -0.116510 0.252421 0.231378 0.224511 0.212747 0.209759 0.228778 0.207522 0.222033 0.229147 0.209219 0.236650 0.214862 0.258693 0.255227 0.241437 0.223472 0.193228 0.225079 0.253078 0.251897 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 Cl N C C C C C C C C C C C C C C C C -0.066330 -0.039942 0.005072 -0.059889 -0.035164 -0.039068 -0.034898 -0.021874 0.282445 0.167935 -0.114961 0.335265 -0.149337 -0.170597 0.011249 0.018644 0.027960 -0.116510 0.00000 -8.98344765e-01 4.21021513e-02 -1.26344442e-01 2.64345366e+02 -3.88109092e-01 1.68108439e+02 -3.43510828e+00 1.65197237e+01 1.39256043e+02 -11.9081 -9.5137 -0.0002 0.0007 0.0023 1.0742 36.1096 41.1299 60.7020 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 36.0430 40.7691 60.7000 70.9631 82.0287 108.1477 129.7166 147.3154 195.1928 217.1985 227.4689 236.4963 263.1330 288.0747 301.4295 321.9447 378.9545 414.0982 427.7177 460.3946 491.2186 506.7073 547.6923 593.7783 623.0914 648.0781 668.0102 703.5963 724.8327 740.9188 781.9674 792.1656 804.5779 825.2203 827.9081 850.8583 869.5334 870.4749 937.3241 944.9398 949.9385 959.8383 961.5335 980.2635 1000.3889 1031.0249 1037.0817 1041.7049 1052.2345 1073.5562 1101.0273 1103.2569 1118.5420 1132.7840 1141.7488 1151.0266 1155.4742 1171.5331 1185.4778 1194.4573 1222.3817 1226.1049 1251.1669 1255.5365 1258.9289 1268.5215 1292.6302 1302.6842 1306.5273 1334.7860 1337.9108 1351.4528 1353.7250 1369.0748 1393.8047 1433.6197 1442.1880 1459.5992 1464.1504 1469.8940 1471.5326 1473.2630 1475.7756 1487.5057 1494.5007 1568.8052 1593.4564 1638.2063 2874.0105 2892.5712 2953.8533 2977.8833 2979.6341 2994.9106 2996.1102 3011.3689 3029.9172 3031.6497 3034.1743 3055.2115 3057.2137 3062.7784 3074.8199 3135.0316 3144.0599 3165.5727 3169.4706 3448.9464 4.2713 3.9324 3.1515 3.3688 3.1231 2.1717 2.1652 4.0545 3.7936 5.1775 1.8471 2.0007 1.9350 2.9183 4.4732 3.6558 3.0544 2.9484 3.8959 4.4486 4.0971 4.1086 3.4315 4.8335 6.9130 6.3832 1.4327 3.8671 3.8178 4.2394 2.8930 1.3294 2.0069 1.3396 1.5332 2.4198 2.2584 2.2933 1.7766 1.8063 1.6191 1.6694 1.4010 4.6505 3.5629 2.5884 1.8202 2.7182 2.5511 2.5830 1.3729 1.5979 1.8855 1.5817 1.1014 3.2820 1.1862 1.4368 1.1301 1.9651 1.1446 1.2328 1.4528 1.6058 1.5421 1.8080 1.2661 1.2908 1.4965 1.4039 1.7268 2.3806 1.5153 2.9372 3.4765 1.1454 1.1928 1.0760 1.0658 1.0877 1.0873 1.0825 2.3126 1.1136 1.0469 7.4420 6.2429 8.0472 1.0560 1.0633 1.0930 1.0591 1.0592 1.0627 1.0627 1.0758 1.1025 1.0897 1.0990 1.1041 1.0881 1.1028 1.0992 1.0890 1.0883 1.0957 1.0970 1.0747 0.0033 0.0039 0.0068 0.0100 0.0124 0.0150 0.0215 0.0518 0.0852 0.1439 0.0563 0.0659 0.0789 0.1427 0.2395 0.2233 0.2584 0.2979 0.4199 0.5556 0.5825 0.6215 0.6065 1.0041 1.5813 1.5796 0.3767 1.1279 1.1818 1.3712 1.0422 0.4915 0.7654 0.5375 0.6192 1.0321 1.0061 1.0238 0.9196 0.9503 0.8608 0.9062 0.7632 2.6329 2.1008 1.6211 1.1534 1.7379 1.6642 1.7540 0.9806 1.1459 1.3899 1.1958 0.8459 2.5619 0.9331 1.1619 0.9357 1.6519 1.0077 1.0920 1.3399 1.4914 1.4400 1.7141 1.2464 1.2905 1.5051 1.4737 1.8211 2.5618 1.6361 3.2436 3.9792 1.3870 1.4617 1.3506 1.3462 1.3846 1.3872 1.3844 2.9675 1.4517 1.3776 10.7914 9.3393 12.7243 5.1390 5.2417 5.6190 5.5336 5.5404 5.6160 5.6206 5.7481 5.9631 5.9009 5.9613 6.0720 5.9917 6.0951 6.1229 6.3059 6.3385 6.4691 6.4927 7.5323 0.4531 0.1316 1.0978 0.1064 2.1155 1.9506 0.2430 0.9192 0.3656 0.2507 1.9425 0.4836 0.3427 2.7403 1.3814 1.5002 6.8070 0.1367 2.3509 13.3256 13.6435 4.9004 4.3000 6.3337 0.2948 8.8737 99.0926 14.0738 9.3348 4.7207 3.6388 2.4276 6.8307 17.1839 40.7690 7.8736 5.6863 8.5474 1.2512 0.7169 0.7452 16.2652 1.4438 24.9913 21.2538 5.2895 1.4878 8.1255 0.4035 42.1331 1.8401 5.0491 12.7687 1.5728 1.3196 47.3257 11.6194 2.2679 0.9347 3.0275 0.0555 1.3767 8.0135 0.4019 0.8683 0.3453 1.9954 0.0899 3.2139 3.6103 6.5730 1.4870 4.1233 1.3396 2.8099 1.2061 25.1969 0.0596 14.1974 5.3248 14.3040 4.6872 100.5964 2.3605 14.5635 1.0675 3.7470 14.7235 126.4201 85.2110 37.3640 49.6918 11.2836 79.8575 81.4369 52.3281 2.7160 39.7574 12.5105 47.9042 43.3422 73.6609 37.3370 9.6220 8.3731 10.2811 0.3656 0.3986 17 7 6 6 6 6 6 6 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