Gaussian 09 GINC-KIMIK2080 CBGUSER 000145636 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:14,11,12,13,8,9,10,15,7,6,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:9.3,10.3,11.3,14.2/rA:39NN2CCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5s6;s3;s3;s3;s4;s4;s4;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14082.inp" -scrdir="/scratch/" chk=000145636.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 000145636 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 5 15 6 5 8 9 10 6 11 12 13 7 7 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3439 1.3639 1.4446 1.3054 1.4754 1.5662 1.5661 1.5718 1.5377 1.5456 1.5441 1.544 1.3737 1.3695 1.4733 1.0925 1.0922 1.0989 1.0915 1.0971 1.096 1.0909 1.0968 1.0958 1.0965 1.0965 1.0964 1.0896 1.097 1.097 1.0899 1.097 1.0969 1.0925 1.0926 1.0867 1.0961 1.0878 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 5 5 5 8 8 9 6 6 6 11 11 12 1 1 3 2 2 4 5 5 6 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 7 7 7 34 34 35 1 1 1 37 37 38 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 15 15 6 8 9 10 9 10 10 11 12 13 12 13 13 3 7 7 4 7 7 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.8338 119.2194 126.9468 100.679 111.8054 111.8147 115.9349 106.9525 104.8136 104.8087 113.8549 109.6685 109.6594 107.1646 107.1653 109.2035 122.8396 105.8639 131.2965 117.0302 117.2716 125.6982 102.3518 127.615 130.0331 112.3866 112.3447 109.9696 111.9007 105.0494 104.6265 113.4668 110.6831 111.0438 105.5461 108.4679 107.3107 113.4023 111.1564 110.42 105.7013 108.1489 107.7419 111.3941 111.3985 111.4228 107.6514 107.3808 107.3776 114.7667 110.6323 110.6302 106.2376 106.9714 107.2235 114.6932 110.6418 110.6516 106.9665 106.2727 107.2412 111.5653 111.5018 114.4475 110.8629 104.0179 103.9889 108.0155 110.004 110.4524 107.0283 106.8574 114.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 2 2 15 15 2 2 2 5 5 5 1 1 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 1 1 3 3 2 2 4 4 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 2 2 5 5 5 5 15 15 15 15 15 15 6 6 5 5 5 5 5 5 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 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 14 14 14 14 14 14 6 6 3 7 3 7 37 38 39 37 38 39 4 7 1 7 1 7 1 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 7 2 7 2 7 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 14 6 14 5 14 5 14 34 35 36 34 35 36 0.0062 179.9963 -179.9723 -0.0009 0.0385 -179.9901 -3.5761 112.9182 -120.1111 176.4125 -67.0932 59.8776 179.9705 -0.0099 179.9595 -0.0039 60.0645 -119.8989 -59.9884 120.0482 64.262 -62.9998 -179.0936 -173.0285 59.7097 -56.3841 -62.1122 170.6261 54.5322 -79.8732 161.6891 42.609 157.4231 38.9855 -80.0947 46.5034 -71.9343 168.9856 75.8043 -165.2697 -45.7489 -160.425 -41.499 78.0218 -47.9746 70.9513 -169.5279 0.0692 -179.9522 120.1177 -59.9037 -119.9736 60.005 60.1105 -60.1082 -179.9983 -61.3396 178.4417 58.5516 -178.4505 61.3308 -58.5593 63.5483 -176.2688 -57.5949 -172.4027 -52.2198 66.454 -56.6384 63.5445 -177.7816 -63.39 57.7029 176.4185 172.5662 -66.3409 52.3747 56.8023 177.8952 -63.3892 -0.0047 -179.883 179.9634 0.0851 0.0097 179.8838 -179.9689 -0.0947 -61.8939 62.667 -179.6551 118.2613 -117.1778 0.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9051 LenP2D= 29904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.07D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00230 0.00230 0.00236 0.00243 0.00286 0.00348 0.00683 0.01017 0.01163 0.01461 0.01668 0.01920 0.02213 0.03233 0.03949 0.05083 0.05185 0.05270 0.05295 0.05301 0.05340 0.05411 0.05428 0.05457 0.05508 0.05572 0.05592 0.05627 0.05672 0.05699 0.05808 0.06154 0.06277 0.07144 0.07292 0.07526 0.07944 0.14623 0.15049 0.15390 0.15701 0.15798 0.15848 0.15947 0.15966 0.15987 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16019 0.16025 0.16044 0.16054 0.16086 0.16167 0.16252 0.16514 0.17518 0.18541 0.24147 0.24935 0.26083 0.26189 0.26398 0.26938 0.27658 0.28044 0.28285 0.29098 0.29236 0.33649 0.33730 0.33941 0.34005 0.34015 0.34019 0.34022 0.34050 0.34057 0.34076 0.34084 0.34124 0.34142 0.34162 0.34430 0.34468 0.34542 0.34693 0.34865 0.34928 0.34997 0.35061 0.35260 0.35373 0.35561 0.36404 0.38034 0.40066 0.46677 0.48796 0.54301 0.55579 0.60910 0.67258 RFO step: Lambda=-2.88351891D-07. 1 2 3 0.00269326 0.00000306 0.00000000 0.00000217 0.00000021 0.00000021 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 A71 A72 A73 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 2.62793 2.64986 2.77057 2.58221 2.90985 2.93624 2.95010 2.95078 2.89895 2.93776 2.94532 2.94587 2.69055 2.72848 2.86512 2.08217 2.08667 2.09009 2.08094 2.09050 2.08879 2.08641 2.09134 2.08799 2.08515 2.08495 2.09160 2.08571 2.09140 2.08875 2.08619 2.08855 2.09135 2.09144 2.08476 2.07832 2.07902 2.08808 2.08128 1.96451 2.00748 2.31022 1.83903 1.95428 1.94848 1.91598 1.85146 1.87147 1.91975 1.91895 1.93124 1.92779 1.87996 1.88023 1.92438 2.13081 1.83759 2.31359 2.06859 1.93279 2.28180 1.85079 2.24429 2.18779 1.95981 1.94787 1.89596 1.89691 1.87879 1.88168 1.97475 1.90798 1.93122 1.87229 1.88931 1.88539 1.96471 1.92030 1.92759 1.87967 1.87931 1.88994 1.94115 1.94183 1.90892 1.87358 1.89841 1.89883 1.96654 1.91760 1.92504 1.88209 1.88272 1.88758 1.96624 1.92486 1.91855 1.88155 1.88209 1.88830 1.95940 1.96568 1.92861 1.87434 1.86406 1.86629 1.85528 1.95107 1.95183 1.89461 1.90555 1.90381 -0.00802 -3.10821 3.10589 0.01076 -0.08649 3.10156 -0.31717 1.74734 -2.39535 2.87618 -1.34249 0.79801 -3.13872 0.00193 3.00000 -0.20246 0.92695 -2.27551 -1.20665 1.87408 1.07530 -1.05968 -3.13195 -3.07831 1.06989 -1.00237 -1.02733 3.12087 1.04861 -1.16988 3.02804 0.95370 2.98003 0.89477 -1.17958 0.96155 -1.12371 3.08513 1.06126 -3.12537 -1.03991 -3.09515 -0.99859 1.08687 -1.08933 1.00722 3.09269 0.01027 -3.13018 2.08481 -1.05563 -2.06246 1.08028 1.04691 -1.04090 -3.13906 -1.05884 3.13654 1.03837 -3.13456 1.06082 -1.03734 1.06893 -3.11529 -1.03604 -3.11624 -1.01728 1.06197 -1.06898 1.02999 3.10924 -1.06989 1.03325 3.11387 3.11715 -1.06289 1.01773 1.07005 -3.11000 -1.02938 -0.00886 3.10623 -3.09700 0.01809 0.00448 -3.11172 -3.13820 0.02879 -1.15915 0.95914 3.04507 1.95121 -2.21368 -0.12775 0.00019 -0.00013 -0.00004 -0.00008 -0.00009 0.00001 0.00002 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00014 0.00007 0.00007 -0.00005 0.00002 0.00003 -0.00004 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00013 -0.00003 -0.00002 -0.00006 -0.00008 -0.00004 -0.00006 0.00000 0.00006 -0.00002 0.00006 0.00003 -0.00001 0.00008 0.00005 0.00003 -0.00005 0.00006 0.00000 0.00004 0.00005 0.00000 0.00003 0.00008 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00002 -0.00011 -0.00003 0.00011 0.00007 0.00038 -0.00021 -0.00006 0.00003 -0.00026 0.00013 -0.00001 0.00007 0.00011 -0.00010 -0.00016 0.00008 -0.00027 0.00010 0.00016 -0.00012 -0.00002 0.00014 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0.00000 0.00006 -0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00001 0.00007 0.00005 -0.00008 -0.00001 0.00012 -0.00014 0.00007 -0.00002 0.00001 -0.00004 -0.00101 0.00076 0.00006 0.00048 -0.00212 -0.00170 -0.00182 -0.00185 -0.00195 0.00040 0.00037 0.00027 0.00067 0.00114 0.00084 0.00029 0.00059 0.00004 0.00058 0.00003 0.00002 -0.00003 0.00004 0.00025 0.00020 0.00027 0.00031 0.00026 0.00033 -0.00105 -0.00106 -0.00110 -0.00128 -0.00128 -0.00132 -0.00120 -0.00120 -0.00124 -0.00081 -0.00071 -0.00066 -0.00092 -0.00082 -0.00077 -0.00084 -0.00074 -0.00069 0.00158 0.00099 0.00162 0.00104 0.00162 0.00104 0.00016 0.00015 0.00017 0.00014 0.00014 0.00015 0.00007 0.00006 0.00008 -0.00024 -0.00028 -0.00026 -0.00028 -0.00032 -0.00030 -0.00019 -0.00023 -0.00022 -0.00021 -0.00014 -0.00016 -0.00011 -0.00004 -0.00006 -0.00021 -0.00014 -0.00016 0.00023 -0.00012 0.00072 0.00037 -0.00088 -0.00054 -0.00034 0.00001 -0.00192 -0.00187 -0.00185 -0.00234 -0.00230 -0.00227 0.00039 -0.00016 -0.00012 -0.00017 -0.00024 -0.00006 -0.00002 0.00016 0.00006 -0.00005 0.00006 0.00003 -0.00004 0.00011 -0.00003 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00007 -0.00001 -0.00001 0.00009 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00011 -0.00003 -0.00017 -0.00002 0.00008 -0.00002 0.00046 -0.00012 -0.00025 0.00014 -0.00041 0.00019 -0.00008 0.00009 0.00005 -0.00004 -0.00013 0.00010 -0.00047 0.00021 0.00022 -0.00019 0.00010 0.00009 -0.00013 0.00005 0.00006 -0.00001 0.00023 -0.00013 0.00018 -0.00006 -0.00023 0.00023 0.00010 -0.00010 0.00012 -0.00037 0.00000 0.00031 0.00002 -0.00019 0.00010 -0.00026 0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00017 -0.00001 -0.00004 -0.00002 -0.00006 -0.00005 0.00000 0.00009 0.00000 0.00006 -0.00012 -0.00005 0.00021 -0.00017 0.00015 -0.00007 0.00006 -0.00018 -0.00113 0.00122 0.00003 0.00058 -0.00286 -0.00231 -0.00308 -0.00313 -0.00337 -0.00013 -0.00018 -0.00042 0.00050 0.00124 0.00300 0.00228 0.00260 0.00188 0.00261 0.00189 -0.00100 -0.00139 -0.00116 -0.00078 -0.00118 -0.00095 -0.00069 -0.00109 -0.00086 0.00041 0.00003 0.00002 -0.00017 -0.00055 -0.00056 0.00014 -0.00023 -0.00024 -0.00087 -0.00053 -0.00061 -0.00071 -0.00037 -0.00046 -0.00068 -0.00034 -0.00042 0.00209 0.00118 0.00205 0.00113 0.00227 0.00136 0.00002 -0.00001 0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00007 -0.00003 0.00041 0.00047 0.00044 0.00034 0.00040 0.00037 0.00021 0.00027 0.00024 -0.00102 -0.00094 -0.00103 -0.00087 -0.00079 -0.00088 -0.00081 -0.00072 -0.00082 0.00020 -0.00030 0.00085 0.00036 -0.00092 -0.00044 -0.00006 0.00042 -0.00350 -0.00336 -0.00335 -0.00408 -0.00394 -0.00394 2.62832 2.64970 2.77045 2.58204 2.90962 2.93618 2.95008 2.95094 2.89901 2.93772 2.94538 2.94590 2.69052 2.72860 2.86509 2.08217 2.08663 2.09013 2.08097 2.09049 2.08886 2.08639 2.09133 2.08808 2.08515 2.08496 2.09160 2.08568 2.09139 2.08877 2.08616 2.08857 2.09135 2.09146 2.08470 2.07833 2.07903 2.08818 2.08124 1.96434 2.00746 2.31030 1.83902 1.95474 1.94836 1.91573 1.85160 1.87106 1.91995 1.91887 1.93133 1.92784 1.87993 1.88009 1.92448 2.13034 1.83780 2.31381 2.06841 1.93289 2.28189 1.85066 2.24434 2.18785 1.95980 1.94810 1.89582 1.89709 1.87874 1.88145 1.97499 1.90809 1.93112 1.87241 1.88894 1.88540 1.96502 1.92032 1.92740 1.87977 1.87905 1.88996 1.94120 1.94182 1.90891 1.87359 1.89840 1.89881 1.96655 1.91763 1.92504 1.88212 1.88269 1.88754 1.96640 1.92485 1.91851 1.88153 1.88204 1.88825 1.95941 1.96577 1.92861 1.87439 1.86394 1.86624 1.85549 1.95091 1.95198 1.89453 1.90562 1.90364 -0.00915 -3.10699 3.10592 0.01134 -0.08935 3.09925 -0.32025 1.74421 -2.39872 2.87605 -1.34268 0.79758 -3.13823 0.00317 3.00300 -0.20018 0.92955 -2.27363 -1.20404 1.87596 1.07430 -1.06107 -3.13311 -3.07910 1.06872 -1.00332 -1.02803 3.11979 1.04775 -1.16947 3.02807 0.95372 2.97986 0.89422 -1.18013 0.96169 -1.12395 3.08488 1.06039 -3.12590 -1.04052 -3.09586 -0.99896 1.08642 -1.09001 1.00688 3.09227 0.01236 -3.12900 2.08686 -1.05450 -2.06019 1.08164 1.04693 -1.04091 -3.13903 -1.05886 3.13649 1.03837 -3.13460 1.06075 -1.03737 1.06934 -3.11482 -1.03560 -3.11591 -1.01688 1.06234 -1.06877 1.03026 3.10948 -1.07091 1.03232 3.11284 3.11628 -1.06368 1.01685 1.06924 -3.11072 -1.03019 -0.00866 3.10593 -3.09615 0.01844 0.00356 -3.11216 -3.13826 0.02921 -1.16265 0.95579 3.04172 1.94713 -2.21763 -0.13169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000027 0.009521 0.002693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.650094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 3 3 3 3 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 5 15 6 5 8 9 10 6 11 12 13 7 7 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3906 1.4022 1.4661 1.3664 1.5398 1.5538 1.5611 1.5615 1.5341 1.5546 1.5586 1.5589 1.4238 1.4439 1.5162 1.1018 1.1042 1.106 1.1012 1.1062 1.1053 1.1041 1.1067 1.1049 1.1034 1.1033 1.1068 1.1037 1.1067 1.1053 1.104 1.1052 1.1067 1.1067 1.1032 1.0998 1.1002 1.105 1.1014 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 5 5 5 8 8 9 6 6 6 11 11 12 1 1 3 2 2 4 5 5 6 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 7 7 7 34 34 35 1 1 1 37 37 38 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 15 15 6 8 9 10 9 10 10 11 12 13 12 13 13 3 7 7 4 7 7 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.5582 115.0202 132.366 105.3689 111.972 111.6397 109.7777 106.0809 107.2274 109.9937 109.9477 110.652 110.4542 107.714 107.7292 110.2587 122.0864 105.2862 132.5588 118.5216 110.741 130.7373 106.0423 128.5882 125.351 112.2889 111.6046 108.6303 108.6849 107.6469 107.8121 113.1451 109.3194 110.6507 107.2745 108.2493 108.025 112.5694 110.0251 110.4428 107.6974 107.6765 108.2858 111.22 111.2588 109.3733 107.3483 108.7709 108.7951 112.6746 109.8705 110.2966 107.8357 107.8718 108.1505 112.657 110.2864 109.9246 107.8046 107.836 108.1917 112.2656 112.625 110.5011 107.3916 106.8026 106.9303 106.2998 111.7884 111.8314 108.553 109.1802 109.0805 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 15 2 2 15 15 2 2 2 5 5 5 1 1 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 1 1 3 3 2 2 4 4 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 2 2 5 5 5 5 15 15 15 15 15 15 6 6 5 5 5 5 5 5 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 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 14 14 14 14 14 6 6 3 7 3 7 37 38 39 37 38 39 4 7 1 7 1 7 1 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 7 2 7 2 7 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 14 6 14 5 14 5 14 34 35 36 34 35 -0.4596 -178.0871 177.9544 0.6167 -4.9557 177.7065 -18.1727 100.115 -137.2434 164.7932 -76.9191 45.7225 -179.8356 0.1109 171.8872 -11.6002 53.1102 -130.3771 -69.136 107.3767 61.6099 -60.7153 -179.4474 -176.3744 61.3004 -57.4316 -58.8619 178.8129 60.0808 -67.0291 173.494 54.6427 170.7434 51.2665 -67.5848 55.0929 -64.384 176.7647 60.8056 -179.0707 -59.5824 -177.3388 -57.2151 62.2733 -62.4142 57.7095 177.1979 0.5882 -179.3458 119.4506 -60.4833 -118.1703 61.8957 59.9834 -59.6391 -179.8552 -60.6673 179.7103 59.4942 -179.5969 60.7807 -59.4354 61.2452 -178.4929 -59.3606 -178.5477 -58.2858 60.8465 -61.2479 59.0139 178.1462 -61.2999 59.2011 178.4118 178.5998 -60.8992 58.3115 61.3094 -178.1896 -58.9788 -0.5076 177.9738 -177.445 1.0363 0.2565 -178.2882 -179.8056 1.6498 -66.4145 54.9547 174.4698 111.796 -126.8348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 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AuxInfo=1/0/N:14,11,12,13,8,9,10,15,7,6,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:9.3,10.3,11.3,14.2/rA:39NN2CCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5s6;s3;s3;s3;s4;s4;s4;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390641 0.000000 2.575133 3.779260 0.000000 3.649407 2.494461 5.303710 0.000000 1.402246 2.322997 1.539829 3.802774 0.000000 2.192785 1.366445 3.815812 1.534056 2.290862 0.000000 2.246364 2.312854 2.713639 2.707205 1.423780 1.443852 0.000000 3.884784 4.868262 1.553789 5.816403 2.564314 4.503121 3.118902 0.000000 3.103107 4.400652 1.561127 6.215430 2.565373 4.718466 3.828103 2.489010 0.000000 3.200060 4.410782 1.561485 6.058461 2.537023 4.603218 3.656129 2.507911 2.557796 0.000000 4.111759 2.729406 6.264581 1.554598 4.726068 2.529296 3.945844 7.031445 7.000546 6.905483 0.000000 4.571468 3.574536 5.880653 1.558598 4.508808 2.543445 3.302795 6.215903 7.055597 6.377188 2.514055 0.000000 4.564564 3.562372 5.900960 1.558888 4.505520 2.540643 3.309321 6.150016 6.652775 6.932624 2.514531 2.557726 0.000000 3.733754 3.766868 3.411337 3.323198 2.649282 2.629944 1.516158 3.080362 4.629059 4.332329 4.816317 3.466698 3.512342 0.000000 1.466122 2.409981 3.217436 4.890836 2.624224 3.553945 3.698813 4.727031 3.197994 3.511436 5.010480 5.853143 5.822422 5.160274 0.000000 4.231266 5.031625 2.219676 5.628864 2.861033 4.458047 3.037354 1.101837 3.481637 2.759765 6.944562 5.755233 6.027364 2.635556 5.242340 0.000000 4.143675 4.980804 2.212918 5.698481 2.844770 4.494624 3.139673 1.104217 2.747811 3.494294 6.960516 6.240576 5.753348 2.933241 5.070295 1.792454 0.000000 4.722600 5.828238 2.176137 6.912464 3.506749 5.570388 4.208593 1.106030 2.670106 2.716326 8.097377 7.288350 7.245602 4.141710 5.339649 1.782197 1.785996 0.000000 2.948033 4.282597 2.236325 6.413047 2.916424 4.908353 4.291042 3.480787 1.101187 2.805002 6.971575 7.327151 6.988295 5.336953 2.538157 4.382615 3.808636 3.656341 0.000000 4.159694 5.477313 2.191710 7.226305 3.511755 5.734110 4.719740 2.631775 1.106245 2.824008 8.073711 7.980079 7.625733 5.308783 4.168474 3.659482 2.965658 2.334331 1.777602 0.000000 3.309725 4.415834 2.208168 6.034493 2.783770 4.634675 3.804257 2.791403 1.105338 3.525349 6.833793 7.027888 6.228842 4.539003 3.550680 3.820979 2.593785 3.110933 1.787936 1.789492 0.000000 2.973828 4.198080 2.231721 6.152492 2.824753 4.696853 4.052367 3.499258 2.855137 1.104079 6.765945 6.547950 7.168257 5.003870 2.882838 3.803063 4.389529 3.730400 2.658881 3.249905 3.854214 0.000000 4.211682 5.475318 2.201476 7.113962 3.500363 5.655154 4.613432 2.715787 2.779455 1.106689 7.996873 7.412230 7.910736 5.111358 4.359763 3.051995 3.741408 2.454112 3.088424 2.592893 3.812557 1.785112 0.000000 3.540355 4.514870 2.205515 5.817096 2.783092 4.495277 3.539671 2.764256 3.523419 1.104919 6.744981 5.869242 6.777358 4.008070 4.107401 2.557397 3.790639 3.100973 3.843069 3.814653 4.380116 1.783445 1.792466 0.000000 3.992563 2.662447 6.261195 2.208179 4.766933 2.791174 4.182281 7.174113 7.049131 6.663668 1.103415 2.768084 3.495124 5.186440 4.726463 7.058968 7.267967 8.197648 6.907842 8.110678 7.044709 6.391863 7.769142 6.458965 0.000000 3.985829 2.649658 6.273830 2.208589 4.764109 2.788957 4.185690 7.134300 6.770529 7.037961 1.103310 3.494879 2.770048 5.208107 4.698368 7.215080 6.982824 8.170975 6.658146 7.869355 6.500356 6.837858 8.102947 7.049375 1.777872 0.000000 5.208666 3.831816 7.285259 2.187100 5.747696 3.487071 4.836682 7.951358 8.053812 7.933064 1.106827 2.731563 2.731535 5.493845 6.112234 7.793918 7.829166 9.036124 8.060100 9.119938 7.843148 7.826305 9.024066 7.705668 1.796824 1.797010 0.000000 4.809351 4.063757 5.621990 2.230178 4.415067 2.840327 3.100040 5.695349 6.901751 6.139486 3.504676 1.103708 2.848320 2.797548 6.194730 5.104279 5.705503 6.745205 7.324844 7.733484 6.883017 6.488087 7.099555 5.548071 3.801662 4.387728 3.752760 0.000000 5.574453 4.465157 6.966345 2.196964 5.576645 3.501531 4.342016 7.257381 8.106257 7.483483 2.730061 1.106719 2.788938 4.387338 6.809433 6.777228 7.215976 8.335646 8.368492 9.043677 8.018528 7.638216 8.517453 6.960699 3.086941 3.753871 2.479133 1.786409 0.000000 4.457059 3.521669 5.856767 2.201392 4.533610 2.789997 3.557713 6.350748 7.090988 6.091324 2.757592 1.105318 3.521847 3.931559 5.611007 5.860394 6.558419 7.373734 7.258205 8.002505 7.223062 6.142624 7.142352 5.508651 2.551157 3.779279 3.091370 1.785686 1.791281 0.000000 4.801583 4.051850 5.643349 2.230411 4.410571 2.837081 3.106503 5.618444 6.465278 6.743342 3.505185 2.848737 1.103963 2.856183 6.163291 5.424348 5.136415 6.695469 6.966042 7.345886 6.016462 7.144933 7.644602 6.547900 4.387775 3.803389 3.753215 2.696012 3.178508 3.869813 0.000000 4.444247 3.499973 5.890729 2.201440 4.527201 2.784970 3.567253 6.239284 6.390095 7.051851 2.758397 3.521623 1.105214 3.999441 5.555485 6.309842 5.745851 7.300509 6.661840 7.387564 5.835925 7.229332 8.003494 7.068500 3.780368 2.553808 3.091657 3.869191 3.796045 4.371462 1.785045 0.000000 5.569240 4.456054 6.983594 2.197897 5.574175 3.499951 4.347092 7.200749 7.757605 7.963140 2.731657 2.789554 1.106694 4.423309 6.783549 7.010004 6.797927 8.298029 8.073133 8.732018 7.326981 8.177498 8.955529 7.743351 3.754922 3.090132 2.480370 3.177938 2.562860 3.796790 1.786599 1.791644 0.000000 4.208802 4.365336 3.533023 4.002929 3.057417 3.318042 2.189793 3.047489 4.944883 4.101295 5.464064 3.768708 4.407782 1.106740 5.573643 2.252543 3.205092 3.991214 5.668654 5.490420 5.066584 4.861180 4.804427 3.537298 5.671478 5.983503 6.121765 2.950821 4.701347 4.022288 3.769668 5.010271 5.228314 0.000000 4.209225 4.427636 3.412837 4.140658 2.995821 3.401107 2.191510 2.715337 4.409084 4.556835 5.612896 4.458995 4.007906 1.103207 5.549943 2.454298 2.229296 3.699946 5.268080 4.965467 4.158163 5.344217 5.170122 4.404784 6.079547 5.857516 6.286436 3.778523 5.309986 5.005428 3.200965 4.303428 4.936137 1.780964 0.000000 4.376008 4.066425 4.463473 2.885012 3.516044 2.744301 2.162470 4.161011 5.622933 5.366234 4.439403 2.860421 2.825157 1.099801 5.839373 3.682565 3.904430 5.211419 6.281301 6.351173 5.434559 5.965897 6.184921 4.980251 4.949293 4.935879 4.927901 2.096798 3.607771 3.567424 2.045352 3.518431 3.579463 1.771484 1.770106 0.000000 2.065259 2.399680 4.226596 4.833312 3.420132 3.728337 4.240920 5.715953 4.296981 4.392194 4.620719 5.790313 5.888670 5.748591 1.100168 6.131179 6.049846 6.379697 3.603133 5.263550 4.594950 3.655195 5.283920 4.840049 4.184530 4.276926 5.683901 6.310650 6.653032 5.453265 6.405144 5.629907 6.739680 6.171498 6.267486 6.285831 0.000000 2.138477 3.027899 3.503084 5.423114 3.099039 4.113860 4.198658 4.935437 2.991139 4.064461 5.524736 6.558859 6.118485 5.608550 1.104963 5.631594 5.111856 5.469397 2.214912 3.939313 3.116479 3.538065 4.759589 4.829067 5.396363 5.022278 6.605966 6.883742 7.482009 6.453167 6.441269 5.665183 7.098903 6.146686 5.814197 6.293313 1.790224 0.000000 2.136231 3.255099 3.073723 5.668024 2.931818 4.270678 4.175240 4.625420 3.077618 2.909718 5.876630 6.439201 6.682344 5.531375 1.101364 5.126927 5.174155 5.065407 2.317990 3.855024 3.740569 2.056646 3.641244 3.582668 5.483150 5.680266 6.976021 6.687672 7.446662 6.077154 6.933649 6.509705 7.658781 5.753649 5.912961 6.326266 1.794309 1.797107 0.000000 1.0234578 0.3855708 0.3222634 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8986 LenP2D= 29572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.05D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -617.935011283664 -618.042886014221 -0.107874730557 -618.326335214459 -0.283449200238 -618.326627230606 -0.000292016146 -618.372204234448 -0.045577003842 -618.373158108463 -0.000953874015 -618.373289322349 -0.000131213887 -618.373317428953 -0.000028106604 -618.373260260980 0.000057167973 -618.373260790924 -0.000000529944 -618.373260797050 -0.000000006126 -618.373260873537 -0.000000076487 -618.373260881377 -0.000000007840 -618.373260881641 -0.000000000264 -618.373260881691 -0.000000000050 -618.373260881664 0.000000000027 -618.373260882 16 6.163587751984e+02 -3.648660525765e+03 1.307642392859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10085991e+00 3.06115868e-01 -1.18793321e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047913256 -0.033703492 0.001428772 0.000000207 -0.040993679 0.000020571 0.049920502 0.011913309 -0.002100388 -0.003573598 0.009422011 -0.000068091 0.027108690 -0.001756161 0.005090173 -0.122396945 0.029549757 -0.000541689 0.013274300 0.023718286 -0.000042343 0.010738498 -0.007394021 -0.002738957 -0.002450700 0.006829386 -0.004526676 -0.010240842 0.002228040 0.003626934 0.007497388 -0.005090107 0.000053578 -0.004456562 -0.002032296 0.006945883 -0.004221749 -0.001894425 -0.006868273 -0.010471131 0.018112350 0.000090626 -0.011859595 -0.013003693 -0.000138869 -0.006068613 0.002713097 0.002453341 -0.006617964 0.003186022 -0.002276445 0.006870965 -0.004170223 0.000144539 -0.000815635 -0.007225659 0.001466260 0.004321947 0.004798075 0.000893549 -0.003402530 0.000567436 -0.005791798 -0.000411619 -0.008206211 -0.000772561 0.003118827 0.005060818 -0.002448172 -0.002448524 0.001146834 0.006685250 0.002611893 -0.003441043 0.003609268 0.002634731 -0.003466938 -0.003578618 -0.005421427 0.005485988 -0.000017292 0.005662204 0.007116877 -0.001691243 -0.007135325 -0.000242876 -0.000851306 0.001618728 -0.003846797 0.004778335 0.005574095 0.007027956 0.001593470 0.001595708 -0.003912950 -0.004734378 -0.007160403 -0.000199750 0.000855074 0.006391021 0.005339288 0.001991524 0.006362570 0.005352632 -0.002253137 -0.010583978 -0.003293826 0.000125812 -0.005054084 -0.001049848 0.000065867 0.010526319 -0.002942178 -0.003589596 0.011049371 -0.001701988 0.003111005 0.122396945 0.015490133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.408656802461 -618.408753424676 -0.000096622214 -618.408678919772 0.000074504904 -618.408677431874 0.000001487899 -618.408679554024 -0.000002122151 -618.408679549188 0.000000004836 -618.408679572853 -0.000000023665 -618.408679576021 -0.000000003168 -618.408679576127 -0.000000000106 -618.408679576161 -0.000000000034 -618.408679576 10 6.150780911374e+02 -3.600286063870e+03 1.284280361339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.053236 -13.992601 -9.929422 -9.926865 -9.925456 -9.907463 -9.901594 -9.891651 -9.886967 -9.886102 -9.884423 -9.884372 -9.871183 -9.870998 -9.860503 -0.938342 -0.765805 -0.747667 -0.711977 -0.693290 -0.648378 -0.620041 -0.616454 -0.603592 -0.598227 -0.592516 -0.529394 -0.522908 -0.487156 -0.452861 -0.430584 -0.413440 -0.401077 -0.395315 -0.395056 -0.382071 -0.374112 -0.364820 -0.361386 -0.360385 -0.352434 -0.343966 -0.334674 -0.331514 -0.327070 -0.322736 -0.316423 -0.315622 -0.301319 -0.299629 -0.291677 -0.288001 -0.274689 -0.273391 -0.263217 -0.213420 -0.193316 -0.186107 -0.008404 0.040430 0.064544 0.079874 0.087080 0.102104 0.102775 0.110383 0.116513 0.121775 0.124795 0.127084 0.131838 0.134114 0.139023 0.143127 0.152095 0.155950 0.160538 0.163850 0.167801 0.172019 0.174763 0.179957 0.186535 0.188518 0.198119 0.204585 0.206627 0.209869 0.218397 0.221334 0.226837 0.233693 0.242889 0.250269 0.253227 0.259674 0.264156 0.277778 0.290161 0.291162 0.297770 0.300369 0.307688 0.313566 0.315736 0.329571 0.333168 0.336914 0.349657 0.363279 0.369044 0.383055 0.384245 0.391949 0.398086 0.401764 0.404064 0.407197 0.420926 0.428059 0.433794 0.439260 0.442205 0.465678 0.476272 0.503808 0.510758 0.519476 0.538783 0.546454 0.554492 0.561585 0.576478 0.615798 0.619176 0.669801 0.671815 0.682078 0.695582 0.714094 0.727438 0.806696 0.823004 0.854819 0.891342 0.901238 0.921884 0.952447 0.971127 0.982388 0.994305 1.008282 1.029817 1.043551 1.059435 1.064316 1.080389 1.088436 1.097008 1.103342 1.115944 1.132766 1.141789 1.144580 1.162240 1.166550 1.174642 1.188645 1.192927 1.213801 1.228845 1.250316 1.264595 1.271897 1.290496 1.307740 1.324061 1.330224 1.357212 1.432700 1.468544 1.498517 1.611732 22.415865 22.552190 22.577905 22.596428 22.623326 22.633524 22.646658 22.650238 22.662239 22.678441 22.713885 22.744837 22.813282 31.510444 31.606948 22.045378 22.046754 15.960707 15.956743 15.955819 15.960260 15.953590 15.954248 15.956385 15.956188 15.955817 15.956061 15.956468 15.956476 15.956233 1.898760 1.654463 1.444561 1.423837 1.668607 1.496381 1.332857 1.365453 1.334404 1.479266 1.453953 1.454408 1.515066 1.474192 1.379968 1.295723 1.062740 1.177925 0.963340 1.039048 1.056695 0.981327 1.077287 1.036280 1.121604 1.150421 1.027547 1.262689 1.059822 1.097009 1.094000 1.087721 1.144944 1.059972 1.356568 1.255139 1.305887 1.236506 1.371355 1.388695 1.925673 1.578070 1.421755 1.888530 1.651555 1.090668 1.254849 1.336872 1.088436 1.146355 1.188324 1.230761 1.200698 1.081840 1.085014 1.129196 1.034312 1.233741 1.153309 1.228458 1.008498 1.272673 1.107137 1.016757 1.279378 0.973650 1.173808 1.005948 1.213284 1.285721 1.176727 1.126440 1.259352 1.200925 1.315038 1.335524 1.300351 1.326883 1.615707 1.700134 1.578557 1.413333 1.514470 1.486438 1.687549 1.425008 1.259474 1.139354 1.825772 1.418378 1.710651 1.732621 1.899483 1.716692 1.950241 2.230580 1.899066 1.697588 1.249415 2.053239 1.957404 1.295419 2.141816 2.123631 2.834591 2.044185 1.689070 2.306937 1.843505 1.978064 2.183552 2.119667 2.157849 2.031818 2.658906 2.347900 2.223971 2.085053 2.357631 2.038612 1.912660 1.880695 1.982252 2.144561 2.232073 2.143990 2.465804 2.624637 2.794048 3.084548 2.939440 3.073245 2.893364 3.097270 3.170330 2.945909 3.006734 2.625229 2.733546 2.651938 2.684563 2.748129 2.790586 2.731031 2.652025 2.638023 2.764349 2.701634 2.773581 2.617735 2.624940 2.639179 2.609484 2.680608 2.776192 2.661859 2.651708 2.837181 2.629824 2.663449 2.959018 2.792996 2.924746 3.123941 3.136569 3.200762 3.958250 4.190371 57.416284 57.393558 57.400654 57.399356 57.401466 57.397347 57.400525 57.398149 57.394522 57.401223 57.386090 57.396308 57.395341 80.090650 80.047699 6.150780911374D+02 PT5794.600S 2017-07-21T15:20:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.169052 -0.038244 0.141279 0.199178 0.374560 -0.013404 0.056074 -0.739346 -0.751933 -0.741294 -0.740687 -0.737513 -0.738027 -0.819390 -0.659239 0.216070 0.217041 0.223688 0.219228 0.226353 0.232236 0.214245 0.225764 0.230225 0.222879 0.222937 0.200125 0.219404 0.210961 0.224053 0.220060 0.223897 0.210971 0.223101 0.222999 0.238599 0.262151 0.236017 0.234036 0.00000 -9.90746 -9.90159 -9.89165 -9.88697 -9.88610 -9.88442 -9.88437 -9.87118 -9.87100 -9.86050 -0.93834 -0.76580 -0.74767 -0.71198 -0.69329 -0.64838 -0.62004 -0.61645 -0.60359 -0.59823 -0.59252 -0.52939 -0.52291 -0.48716 -0.45286 -0.43058 -0.41344 -0.40108 -0.39531 -0.39506 -0.38207 -0.37411 -0.36482 -0.36139 -0.36039 -0.35243 -0.34397 -0.33467 -0.33151 -0.32707 -0.32274 -0.31642 -0.31562 -0.30132 -0.29963 -0.29168 -0.28800 -0.27469 -0.27339 -0.26322 -0.21342 -0.19332 -0.18611 -0.00840 0.04043 0.06454 0.07987 0.08708 0.10210 0.10277 0.11038 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22.65024 22.66224 22.67844 22.71389 22.74484 22.81328 31.51044 31.60695 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.05324 -13.99260 -9.92942 -9.92687 -9.92546 -9.90746 -9.90159 -9.89165 -9.88697 -9.88610 -9.88442 -9.88437 -9.87118 -9.87100 -9.86050 -0.93834 -0.76580 -0.74767 -0.71198 -0.69329 -0.64838 -0.62004 -0.61645 -0.60359 -0.59823 -0.59252 -0.52939 -0.52291 -0.48716 -0.45286 -0.43058 -0.41344 -0.40108 -0.39531 -0.39506 -0.38207 -0.37411 -0.36482 -0.36139 -0.36039 -0.35243 -0.34397 -0.33467 -0.33151 -0.32707 -0.32274 -0.31642 -0.31562 -0.30132 -0.29963 -0.29168 -0.28800 -0.27469 -0.27339 -0.26322 -0.21342 -0.19332 -0.18611 -0.00840 0.04043 0.06454 0.07987 0.08708 0.10210 0.10277 0.11038 0.11651 0.12177 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2S 39 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15927 0.83090 0.82816 0.75077 0.92445 0.97987 1.14000 0.07917 0.10592 0.40791 1.16002 0.82995 0.90023 0.84737 0.81170 1.09943 0.92444 -0.03763 0.24084 0.31475 1.17438 0.81395 0.72196 0.53393 0.83970 0.86703 0.85632 0.07484 0.00778 -0.00842 1.17438 0.81392 0.72362 0.52203 0.84555 0.86856 0.85148 0.07698 -0.02359 -0.02732 1.17439 0.81397 0.75154 0.37881 0.92416 0.79192 0.84042 -0.21387 -0.09237 0.21213 1.17439 0.81389 0.75947 0.41348 0.91697 0.84255 0.80888 -0.11131 0.05593 0.26127 1.17429 0.81384 0.73653 0.50279 0.87961 0.89212 0.83707 -0.02169 -0.03689 0.25631 1.17426 0.81422 0.72433 0.71767 0.91969 0.86094 0.92137 0.20221 0.13018 0.23868 1.17427 0.81423 0.72418 0.71679 0.89958 0.91570 0.88532 0.21229 0.20489 0.17889 1.17428 0.81422 0.72555 0.70315 0.90760 0.91633 0.87057 0.21806 0.22172 0.14797 1.17427 0.81421 0.72673 0.70423 0.89440 0.87527 0.92809 0.20585 0.13547 0.25779 1.17428 0.81423 0.72511 0.71091 0.91141 0.90715 0.87725 0.20821 0.21529 0.16610 1.17428 0.81424 0.72541 0.70764 0.90985 0.90449 0.88079 0.20773 0.21020 0.17121 1.17418 0.81426 0.72076 0.73784 0.93708 0.87296 0.92093 0.22670 0.18670 0.22784 1.17423 0.81437 0.73698 0.69897 0.93639 0.80649 0.95549 0.18639 0.13213 0.19760 0.51471 0.26133 0.51219 0.27503 0.51161 0.27947 0.51684 0.25264 0.51096 0.27350 0.50997 0.26389 0.51457 0.27879 0.51078 0.27434 0.51020 0.26507 0.51062 0.26671 0.51055 0.26531 0.51185 0.29602 0.51495 0.26958 0.51105 0.28241 0.51080 0.26705 0.51486 0.27528 0.51075 0.26612 0.51105 0.28220 0.51075 0.26854 0.51263 0.25800 0.51519 0.26104 0.50742 0.23041 0.51223 0.25369 0.51398 0.26837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.206427 -0.091102 0.118546 0.174387 0.418903 0.064499 -0.033983 -0.703557 -0.726139 -0.699455 -0.716324 -0.709924 -0.705837 -0.819245 -0.639041 0.223955 0.212776 0.208920 0.230518 0.215539 0.226143 0.206637 0.214880 0.224727 0.222664 0.224135 0.192138 0.215474 0.206542 0.222152 0.209868 0.223137 0.206756 0.220718 0.229371 0.223766 0.262161 0.234072 0.217650 0.00000 9.84274664e-01 2.62349500e-01 2.18419799e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5018 0.6668 0.0056 2.5891 -89.6666 -92.0112 -95.8917 -4.4447 -0.3407 0.3325 2.8566 0.5119 -3.3685 -4.4447 -0.3407 0.3325 3.0638 -24.9149 1.5622 12.6694 -3.2497 1.0633 -0.0613 -6.3018 1.2179 0.6960 -3469.6601 -1170.4501 -478.9780 -0.1223 19.4677 -35.1528 -17.0280 15.5889 -14.7495 -799.7280 -690.3908 -275.5801 -6.6833 4.6090 7.9612 0 -618.4086796 8.268E-9 4.883E-5 2.123813,0.3806108,-2.5044239,-3.3045457,-0.2532942,0.2472006 C01 [X(C13H24N2)] 0.9842747 0.2623495 0.0021842 @ 0.000309910 0.000026674 0.000182510 -0.000252181 0.000082883 -0.000075799 -0.000089738 -0.000007782 -0.000058125 -0.000021940 -0.000006477 0.000004684 -0.000035155 -0.000055325 -0.000121140 0.000063175 -0.000116020 0.000052629 -0.000006704 0.000078737 -0.000009124 -0.000013423 0.000004679 0.000024318 0.000022755 0.000012295 0.000022730 0.000032799 -0.000022539 0.000017578 0.000009711 0.000018139 0.000007443 -0.000003701 0.000001929 0.000003561 0.000011306 -0.000000247 0.000000800 0.000029900 -0.000021785 -0.000001086 -0.000031441 0.000049288 -0.000010076 0.000009070 -0.000000698 -0.000000882 0.000016642 0.000006546 0.000001339 -0.000001676 0.000004504 -0.000000593 0.000001850 -0.000006728 -0.000009563 -0.000014185 -0.000004225 -0.000010904 -0.000001455 -0.000012241 -0.000017840 -0.000023902 -0.000016672 0.000004222 -0.000010427 -0.000001330 0.000004826 -0.000010982 -0.000002636 0.000011103 -0.000001771 0.000000042 -0.000002972 -0.000000473 -0.000001531 -0.000004917 0.000005040 -0.000003027 -0.000002307 -0.000000641 -0.000003648 0.000002115 0.000003499 -0.000000458 0.000005203 -0.000001167 0.000001234 0.000002473 -0.000023782 -0.000013892 -0.000008217 -0.000003061 0.000004496 -0.000003487 0.000002394 -0.000001446 -0.000002451 -0.000018951 -0.000002336 0.000003845 -0.000000038 -0.000000937 0.000005715 0.000012931 0.000009518 0.000007595 0.000003284 -0.000004525 -0.000012680 0.000018937 0.000014017 -0.000016801 0.000013590 -0.000008471 0.000004274 184.15249999999997 AuxInfo=1/0/N:14,11,12,13,8,9,10,15,7,6,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:9.3,10.3,11.3,14.2/rA:39NN2CCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5s6;s3;s3;s3;s4;s4;s4;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000145636 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,11,12,13,8,9,10,15,7,6,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:9.3,10.3,11.3,14.2/rA:39NN2CCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5s6;s3;s3;s3;s4;s4;s4;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15092.inp" -scrdir="/scratch/" chk=000145636-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 000145636 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000058 0.058472 0.019744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.755133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.5189561589 198 456 198 58 58 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:14,11,12,13,8,9,10,15,7,6,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:9.3,10.3,11.3,14.2/rA:39NN2CCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5s6;s3;s3;s3;s4;s4;s4;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390640 0.000000 2.575133 3.779260 0.000000 3.649407 2.494461 5.303710 0.000000 1.402246 2.322996 1.539829 3.802773 0.000000 2.192785 1.366445 3.815812 1.534056 2.290861 0.000000 2.246365 2.312854 2.713639 2.707204 1.423780 1.443852 0.000000 3.884785 4.868261 1.553789 5.816403 2.564315 4.503121 3.118903 0.000000 3.103107 4.400651 1.561128 6.215430 2.565373 4.718466 3.828103 2.489010 0.000000 3.200060 4.410782 1.561485 6.058461 2.537023 4.603218 3.656129 2.507911 2.557796 0.000000 4.111758 2.729406 6.264581 1.554598 4.726068 2.529296 3.945843 7.031445 7.000545 6.905482 0.000000 4.571469 3.574536 5.880653 1.558599 4.508808 2.543445 3.302795 6.215904 7.055597 6.377188 2.514055 0.000000 4.564564 3.562373 5.900960 1.558888 4.505519 2.540642 3.309320 6.150016 6.652775 6.932624 2.514532 2.557726 0.000000 3.733754 3.766868 3.411337 3.323198 2.649282 2.629944 1.516157 3.080362 4.629058 4.332328 4.816317 3.466698 3.512342 0.000000 1.466122 2.409981 3.217436 4.890837 2.624224 3.553945 3.698814 4.727031 3.197994 3.511436 5.010480 5.853144 5.822422 5.160274 0.000000 4.231266 5.031624 2.219676 5.628865 2.861033 4.458047 3.037354 1.101837 3.481636 2.759764 6.944563 5.755234 6.027365 2.635556 5.242340 0.000000 4.143675 4.980804 2.212918 5.698482 2.844771 4.494624 3.139674 1.104216 2.747811 3.494293 6.960516 6.240577 5.753348 2.933242 5.070296 1.792454 0.000000 4.722601 5.828239 2.176138 6.912465 3.506749 5.570388 4.208594 1.106031 2.670106 2.716325 8.097377 7.288351 7.245602 4.141711 5.339649 1.782197 1.785996 0.000000 2.948033 4.282597 2.236325 6.413047 2.916424 4.908353 4.291042 3.480787 1.101188 2.805002 6.971574 7.327152 6.988295 5.336953 2.538156 4.382614 3.808637 3.656341 0.000000 4.159694 5.477312 2.191710 7.226304 3.511755 5.734109 4.719740 2.631775 1.106244 2.824008 8.073711 7.980079 7.625732 5.308782 4.168473 3.659482 2.965658 2.334332 1.777602 0.000000 3.309724 4.415833 2.208168 6.034492 2.783769 4.634674 3.804257 2.791403 1.105338 3.525348 6.833792 7.027888 6.228842 4.539003 3.550679 3.820979 2.593786 3.110934 1.787935 1.789492 0.000000 2.973828 4.198080 2.231721 6.152492 2.824754 4.696853 4.052367 3.499258 2.855136 1.104079 6.765944 6.547950 7.168257 5.003870 2.882838 3.803062 4.389528 3.730400 2.658880 3.249904 3.854213 0.000000 4.211682 5.475317 2.201476 7.113961 3.500363 5.655153 4.613431 2.715788 2.779455 1.106689 7.996872 7.412229 7.910735 5.111357 4.359762 3.051995 3.741407 2.454111 3.088424 2.592892 3.812556 1.785111 0.000000 3.540355 4.514870 2.205514 5.817096 2.783092 4.495277 3.539672 2.764256 3.523418 1.104919 6.744981 5.869243 6.777358 4.008070 4.107401 2.557396 3.790638 3.100972 3.843069 3.814653 4.380116 1.783444 1.792466 0.000000 3.992563 2.662447 6.261195 2.208178 4.766933 2.791174 4.182280 7.174113 7.049131 6.663668 1.103415 2.768084 3.495124 5.186440 4.726463 7.058968 7.267967 8.197648 6.907843 8.110677 7.044708 6.391864 7.769142 6.458966 0.000000 3.985829 2.649658 6.273829 2.208588 4.764109 2.788956 4.185690 7.134299 6.770529 7.037961 1.103309 3.494879 2.770048 5.208106 4.698368 7.215080 6.982825 8.170975 6.658146 7.869354 6.500355 6.837858 8.102947 7.049374 1.777872 0.000000 5.208666 3.831815 7.285259 2.187099 5.747696 3.487070 4.836681 7.951358 8.053811 7.933064 1.106827 2.731562 2.731535 5.493844 6.112234 7.793917 7.829166 9.036124 8.060099 9.119937 7.843147 7.826304 9.024065 7.705668 1.796824 1.797009 0.000000 4.809351 4.063756 5.621990 2.230178 4.415067 2.840327 3.100040 5.695349 6.901751 6.139486 3.504676 1.103708 2.848319 2.797548 6.194730 5.104280 5.705503 6.745206 7.324844 7.733484 6.883016 6.488087 7.099555 5.548071 3.801661 4.387728 3.752759 0.000000 5.574453 4.465156 6.966344 2.196964 5.576644 3.501531 4.342015 7.257380 8.106257 7.483482 2.730061 1.106719 2.788937 4.387337 6.809433 6.777228 7.215976 8.335646 8.368492 9.043676 8.018527 7.638215 8.517453 6.960699 3.086940 3.753870 2.479133 1.786408 0.000000 4.457058 3.521669 5.856766 2.201393 4.533609 2.789998 3.557713 6.350748 7.090988 6.091324 2.757593 1.105318 3.521847 3.931558 5.611008 5.860394 6.558419 7.373734 7.258205 8.002505 7.223062 6.142624 7.142351 5.508651 2.551157 3.779279 3.091370 1.785686 1.791281 0.000000 4.801583 4.051850 5.643348 2.230411 4.410570 2.837081 3.106502 5.618444 6.465277 6.743342 3.505185 2.848737 1.103963 2.856183 6.163291 5.424348 5.136416 6.695469 6.966042 7.345886 6.016462 7.144932 7.644601 6.547900 4.387775 3.803389 3.753214 2.696012 3.178507 3.869813 0.000000 4.444247 3.499973 5.890729 2.201440 4.527201 2.784969 3.567253 6.239284 6.390095 7.051851 2.758397 3.521623 1.105214 3.999441 5.555485 6.309843 5.745851 7.300510 6.661840 7.387564 5.835925 7.229332 8.003493 7.068500 3.780368 2.553808 3.091656 3.869191 3.796045 4.371463 1.785046 0.000000 5.569240 4.456054 6.983594 2.197897 5.574174 3.499951 4.347092 7.200749 7.757605 7.963139 2.731658 2.789555 1.106694 4.423309 6.783549 7.010004 6.797928 8.298029 8.073133 8.732017 7.326980 8.177498 8.955528 7.743351 3.754922 3.090132 2.480370 3.177937 2.562860 3.796790 1.786599 1.791644 0.000000 4.208802 4.365336 3.533023 4.002930 3.057418 3.318042 2.189794 3.047489 4.944883 4.101295 5.464065 3.768708 4.407782 1.106741 5.573643 2.252544 3.205092 3.991215 5.668655 5.490420 5.066584 4.861181 4.804427 3.537298 5.671479 5.983503 6.121765 2.950821 4.701346 4.022288 3.769667 5.010271 5.228314 0.000000 4.209225 4.427636 3.412836 4.140658 2.995821 3.401107 2.191510 2.715337 4.409083 4.556834 5.612896 4.458995 4.007906 1.103207 5.549943 2.454299 2.229296 3.699946 5.268080 4.965467 4.158163 5.344217 5.170122 4.404784 6.079547 5.857516 6.286436 3.778524 5.309986 5.005428 3.200965 4.303428 4.936138 1.780965 0.000000 4.376008 4.066425 4.463472 2.885013 3.516043 2.744301 2.162470 4.161011 5.622933 5.366234 4.439403 2.860422 2.825158 1.099801 5.839374 3.682565 3.904430 5.211419 6.281301 6.351172 5.434559 5.965897 6.184920 4.980251 4.949293 4.935879 4.927901 2.096799 3.607771 3.567424 2.045352 3.518432 3.579464 1.771484 1.770106 0.000000 2.065258 2.399680 4.226597 4.833312 3.420132 3.728337 4.240920 5.715953 4.296981 4.392194 4.620718 5.790313 5.888670 5.748591 1.100168 6.131179 6.049847 6.379697 3.603133 5.263550 4.594950 3.655196 5.283920 4.840049 4.184530 4.276926 5.683900 6.310650 6.653031 5.453265 6.405144 5.629907 6.739679 6.171498 6.267486 6.285832 0.000000 2.138477 3.027900 3.503084 5.423114 3.099039 4.113860 4.198658 4.935437 2.991139 4.064461 5.524736 6.558860 6.118486 5.608550 1.104963 5.631593 5.111856 5.469397 2.214912 3.939312 3.116479 3.538065 4.759588 4.829066 5.396364 5.022279 6.605966 6.883742 7.482009 6.453167 6.441269 5.665183 7.098903 6.146687 5.814197 6.293313 1.790224 0.000000 2.136231 3.255099 3.073724 5.668024 2.931819 4.270679 4.175241 4.625421 3.077618 2.909719 5.876630 6.439202 6.682344 5.531375 1.101364 5.126927 5.174155 5.065408 2.317991 3.855024 3.740569 2.056646 3.641244 3.582669 5.483151 5.680266 6.976021 6.687672 7.446662 6.077153 6.933649 6.509706 7.658781 5.753650 5.912962 6.326266 1.794310 1.797106 0.000000 C13H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:14,11,12,13,8,9,10,15,7,6,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:9.3,10.3,11.3,14.2/rA:39NN2CCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5s6;s3;s3;s3;s4;s4;s4;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0234577 0.3855708 0.3222634 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= 9591 NPrTT= 47358 LenC2= 8986 LenP2D= 29572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.05D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -617.998973170875 -618.092296520354 -0.093323349479 -618.347918231887 -0.255621711533 -618.334341200770 0.013577031116 -618.406211467274 -0.071870266504 -618.408465947770 -0.002254480496 -618.408683646685 -0.000217698915 -618.408786816262 -0.000103169578 -618.408660442972 0.000126373290 -618.408660433820 0.000000009152 -618.408660868612 -0.000000434792 -618.408660937528 -0.000000068916 -618.408660981680 -0.000000044152 -618.408660982796 -0.000000001116 -618.408660982798 -0.000000000002 -618.408660982855 -0.000000000057 -618.408660983 16 6.150782300337e+02 -3.600286386670e+03 1.284280539495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025994. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 2.08D+02 8.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 7.93D+01 2.77D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 7.42D-02 2.58D-02. 117 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 2.46D-05 4.12D-04. 48 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 1.42D-09 3.03D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 8.98D-14 3.64D-08. 1 vectors produced by pass 6 Test12= 8.12D-15 1.00D-09 XBig12= 1.20D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.801 -2.206 153.425 0.514 -0.573 118.588 287.814 -5.073 273.320 0.813 -0.367 194.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2664.900S 2017-07-21T15:31:53.000+02:00 -14.05323 -13.99260 -9.92942 -9.92686 -9.92545 -9.90746 -9.90159 -9.89164 -9.88697 -9.88610 -9.88442 -9.88437 -9.87119 -9.87100 -9.86050 -0.93834 -0.76580 -0.74767 -0.71198 -0.69329 -0.64838 -0.62004 -0.61645 -0.60359 -0.59823 -0.59252 -0.52939 -0.52291 -0.48715 -0.45286 -0.43058 -0.41344 -0.40108 -0.39531 -0.39506 -0.38207 -0.37411 -0.36482 -0.36139 -0.36038 -0.35243 -0.34397 -0.33467 -0.33151 -0.32707 -0.32274 -0.31642 -0.31562 -0.30132 -0.29963 -0.29168 -0.28800 -0.27469 -0.27339 -0.26322 -0.21342 -0.19331 -0.18610 -0.00840 0.04043 0.06454 0.07988 0.08708 0.10210 0.10278 0.11038 0.11652 0.12178 0.12479 0.12708 0.13184 0.13412 0.13903 0.14313 0.15210 0.15595 0.16054 0.16386 0.16780 0.17202 0.17477 0.17996 0.18654 0.18852 0.19812 0.20459 0.20663 0.20988 0.21840 0.22134 0.22684 0.23370 0.24291 0.25027 0.25323 0.25968 0.26416 0.27779 0.29016 0.29116 0.29777 0.30038 0.30769 0.31358 0.31574 0.32957 0.33317 0.33692 0.34966 0.36328 0.36905 0.38306 0.38424 0.39195 0.39808 0.40177 0.40406 0.40720 0.42094 0.42806 0.43380 0.43926 0.44221 0.46569 0.47630 0.50381 0.51077 0.51947 0.53879 0.54647 0.55451 0.56160 0.57649 0.61580 0.61918 0.66981 0.67183 0.68208 0.69558 0.71408 0.72747 0.80670 0.82300 0.85482 0.89135 0.90123 0.92189 0.95245 0.97113 0.98239 0.99431 1.00828 1.02982 1.04355 1.05944 1.06432 1.08039 1.08844 1.09701 1.10334 1.11594 1.13277 1.14180 1.14459 1.16224 1.16655 1.17464 1.18864 1.19293 1.21380 1.22885 1.25031 1.26460 1.27190 1.29050 1.30773 1.32406 1.33022 1.35721 1.43271 1.46854 1.49852 1.61173 22.41587 22.55219 22.57791 22.59643 22.62333 22.63352 22.64666 22.65024 22.66224 22.67844 22.71389 22.74484 22.81329 31.51045 31.60695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.206414 -0.091102 0.118591 0.174346 0.418936 0.064471 -0.033925 -0.703500 -0.726149 -0.699489 -0.716299 -0.709953 -0.705810 -0.819277 -0.639038 0.223942 0.212755 0.208895 0.230513 0.215536 0.226135 0.206632 0.214885 0.224733 0.222658 0.224137 0.192134 0.215480 0.206541 0.222154 0.209862 0.223145 0.206769 0.220720 0.229364 0.223758 0.262148 0.234070 0.217647 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 N N C C C C C C C C C C C C C -0.206414 -0.091102 0.118591 0.174346 0.418936 0.064471 -0.033925 -0.057907 -0.053965 -0.053240 -0.077370 -0.065779 -0.066033 -0.145434 0.074827 0.00000 -9.83382887e-01 -2.65714123e-01 9.58828779e-04 1.87801156e+02 -2.20570548e+00 1.53425428e+02 5.14366702e-01 -5.73241637e-01 1.18588062e+02 -11.6796 -4.0587 -0.0004 -0.0003 0.0003 4.4827 38.0870 52.4113 81.3325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6500 52.3351 81.3061 132.9440 151.7105 160.8722 165.8189 175.6674 194.6864 208.4263 233.6671 240.3037 250.8770 260.1927 268.5572 280.7208 287.3765 299.5580 329.1313 337.7238 351.8445 371.9559 373.9418 394.3690 418.9703 426.3023 467.8931 543.9155 573.6607 598.3475 639.2754 678.1948 732.8827 780.7012 817.4172 856.8587 914.2120 921.4648 926.0597 928.2216 938.9241 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