Gaussian 09 GINC-KIMIK2019 CBGUSER 000210594 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.65499999999986 0 1 AuxInfo=1/0/N:11,12,6,7,13,8,20,17,16,9,19,5,18,21,14,10,15,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43ClNNN2CCCC3CC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3;s3;s6;s7;s8s9;s10;s4s14;s10;s14;s15;s4s16;s17;s1s18s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25739.inp" -scrdir="/scratch/" chk=000210594.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 5 6 7 9 10 38 15 19 8 22 23 11 24 25 12 26 27 13 28 13 29 30 14 16 31 32 33 34 35 36 37 15 17 18 19 39 20 40 21 41 42 21 43 1.727 1.5006 1.501 1.5028 1.4855 1.4009 1.0219 1.389 1.3363 1.5041 1.1122 1.1182 1.5292 1.1143 1.1113 1.5291 1.1133 1.1113 1.3351 1.0942 1.5038 1.1176 1.116 1.4513 1.3941 1.0957 1.099 1.0948 1.096 1.0988 1.0947 1.0907 1.4269 1.4271 1.4348 1.417 1.0851 1.3733 1.0914 1.3688 1.0928 1.0987 1.4225 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 6 9 9 10 15 2 2 2 8 8 22 2 2 2 11 11 24 2 2 2 12 12 26 5 5 13 3 3 3 13 13 29 3 3 14 6 6 6 31 31 32 7 7 7 34 34 35 8 8 9 10 10 15 4 4 14 10 10 19 14 14 20 15 15 21 4 4 16 17 17 21 1 1 18 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 7 10 38 38 19 8 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 28 13 29 30 29 30 30 14 16 16 31 32 33 32 33 33 34 35 36 35 36 36 9 37 37 15 17 17 14 18 18 19 39 39 20 40 40 21 41 41 16 42 42 21 43 43 18 20 20 111.2476 110.5869 111.3613 121.0258 113.2017 116.4852 117.8721 109.2153 113.1597 108.6406 111.6 107.987 106.0323 110.1733 107.8893 112.8693 108.9584 110.2458 106.5474 109.9027 108.2796 112.8215 109.022 110.2143 106.4659 122.8981 114.4502 122.6451 112.419 109.6393 106.9453 109.7503 112.0001 105.8399 118.9562 122.3188 118.5818 112.173 110.7841 111.0139 106.9708 107.8526 107.8451 112.0803 110.8564 111.047 106.8224 107.8936 107.9397 122.9287 122.4506 114.6189 117.4313 123.8745 118.6935 122.7606 117.4365 119.8027 119.4683 121.4431 119.0851 121.2471 119.1615 119.591 118.7051 118.5473 122.7475 123.8765 116.4179 119.7051 118.9225 121.6055 119.4718 119.7226 117.6484 122.6289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 10 38 38 38 9 9 38 38 19 19 15 15 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 5 5 28 28 3 3 29 29 30 30 3 3 16 16 3 3 14 14 10 10 17 17 10 10 15 15 4 4 14 14 10 10 39 39 14 14 40 40 15 15 41 41 17 17 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 15 15 19 19 8 8 8 8 8 8 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 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 22 23 8 22 23 11 24 25 11 24 25 12 26 27 12 26 27 13 29 30 13 29 30 14 16 14 16 14 18 16 42 13 28 13 28 13 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 37 9 37 8 37 8 37 8 37 15 17 15 17 19 39 19 39 4 18 4 18 20 40 20 40 21 41 21 41 4 42 4 42 21 43 21 43 1 20 1 20 1 18 1 18 -159.3573 75.6756 -41.7963 76.3428 -48.6242 -166.0961 73.1459 -168.0192 -50.5703 -162.993 -44.1581 73.2908 -161.1452 -42.1556 75.4162 74.6201 -166.3904 -48.8185 76.6823 -45.6855 -159.9966 -68.8078 168.8244 54.5133 -165.4672 18.9478 -21.0435 163.3715 0.0057 179.8529 -0.2683 179.9729 -155.4916 25.4148 -29.6215 151.2849 86.5364 -92.5572 -68.8594 50.6005 170.3974 172.9613 -67.5788 52.2181 56.3667 175.8266 -64.3766 -68.8735 50.3858 170.3715 172.5935 -68.1471 51.8385 56.0782 175.3375 -64.6768 -179.4465 1.0765 -0.4264 -179.9035 128.494 -51.9914 -109.201 70.3136 8.0474 -172.438 -174.8337 4.8569 0.9177 -179.3916 174.4259 -4.8826 -1.175 179.5166 -0.3362 179.82 179.9566 0.1129 -179.8267 -0.0614 -0.1398 179.6256 -179.9063 0.1966 -0.0543 -179.9514 0.8807 -179.3679 -179.7945 -0.0431 0.1041 179.9522 -179.6603 0.1878 179.9833 0.0181 -0.1242 179.9106 179.9912 -0.0428 0.1398 -179.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 12012 LenP2D= 37166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00277 0.00385 0.00435 0.00526 0.00541 0.00569 0.00642 0.00927 0.01492 0.01631 0.01649 0.01672 0.01714 0.01736 0.01796 0.01865 0.01945 0.01963 0.01979 0.02015 0.02077 0.02081 0.02126 0.02181 0.02202 0.02293 0.03009 0.04255 0.04383 0.04831 0.05084 0.05393 0.05431 0.05471 0.05492 0.05633 0.05662 0.06424 0.06458 0.09398 0.09493 0.09925 0.10063 0.12893 0.12965 0.13282 0.13443 0.15207 0.15790 0.15886 0.15952 0.15999 0.16000 0.16000 0.16004 0.16014 0.16026 0.16039 0.16078 0.16113 0.16306 0.19347 0.19711 0.20159 0.21996 0.22028 0.22158 0.22416 0.22445 0.22804 0.23659 0.24408 0.24637 0.24862 0.24961 0.25062 0.25731 0.27772 0.29632 0.29772 0.30318 0.31861 0.31942 0.31988 0.32093 0.32197 0.32261 0.32342 0.32443 0.32513 0.32785 0.33613 0.33764 0.33824 0.33826 0.33957 0.34030 0.34119 0.34253 0.34368 0.34506 0.34591 0.34669 0.34768 0.34866 0.35025 0.35309 0.35619 0.37098 0.38600 0.38921 0.40857 0.41825 0.43030 0.44173 0.45003 0.46604 0.48019 0.48483 0.51514 0.56412 0.59802 RFO step: Lambda=-7.13330354D-08. 1 2 0.00149146 0.00000082 0.00000036 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.44949 2.81111 2.81289 2.81510 2.78806 2.61945 1.92561 2.62877 2.55115 2.86166 2.11680 2.09296 2.91179 2.08706 2.11770 2.91096 2.08953 2.11778 2.56600 2.08071 2.87250 2.09080 2.08904 2.75522 2.67272 2.08873 2.08596 2.08990 2.08804 2.08610 2.08999 2.07906 2.73891 2.70315 2.70867 2.68557 2.06491 2.64318 2.07221 2.62635 2.06481 2.07351 2.68843 2.06608 1.95945 1.95387 1.97148 2.17550 2.02457 2.06105 2.02417 1.95687 1.96251 1.87436 1.91655 1.88871 1.86032 1.97699 1.87707 1.94221 1.88932 1.91602 1.85712 1.97476 1.87035 1.94244 1.89500 1.91717 1.85929 2.18284 2.00339 2.09693 1.97606 1.88513 1.88983 1.93588 1.91384 1.85880 2.09811 2.13995 2.04503 1.96135 1.92091 1.92433 1.88552 1.87290 1.89696 1.96117 1.92054 1.92370 1.88471 1.87473 1.89718 2.16292 2.09237 2.02777 2.05707 2.15667 2.06943 2.16113 2.03979 2.08225 2.09253 2.12107 2.06950 2.12222 2.11387 2.04700 2.08814 2.05458 2.14046 2.18632 2.02027 2.07655 2.07107 2.11386 2.09825 2.08844 2.06157 2.13316 -2.81702 1.29650 -0.74452 1.22736 -0.94231 -2.98333 1.29506 -2.90115 -0.87358 -2.75863 -0.67166 1.35591 -2.75914 -0.67096 1.35539 1.29164 -2.90337 -0.87702 1.49027 -0.66049 -2.66686 -1.42210 2.71033 0.70395 -3.12012 0.03672 -0.21214 2.94470 -0.00531 3.14030 -0.00872 -3.13959 -2.29762 0.85092 -0.10262 3.04591 1.92155 -1.21310 -1.11656 0.98561 3.07810 3.08669 -1.09433 0.99816 1.06627 -3.11474 -1.02225 -1.11371 0.98706 3.07919 3.09549 -1.08693 1.00521 1.06866 -3.11375 -1.02162 -3.10569 0.01821 0.02861 -3.13067 2.13677 -0.98773 -2.02390 1.13478 0.02422 -3.10028 -3.13569 0.00137 -0.00853 3.12853 3.12288 -0.03347 -0.00391 3.12293 0.01385 -3.13185 -3.12344 0.01404 3.13273 -0.02420 -0.01342 3.11284 3.13289 -0.00655 -0.00487 3.13887 0.01359 -3.13904 -3.11368 0.01687 0.00336 3.13978 -3.12346 0.01295 3.14088 -0.00555 -0.00297 3.13378 -3.13993 0.00643 0.00679 -3.13003 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 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-0.00081 -0.00071 -0.00003 -0.00019 0.00015 -0.00002 -0.00006 -0.00001 -0.00004 0.00000 0.00024 0.00006 0.00023 0.00006 0.00019 0.00001 0.00099 0.00083 0.00092 0.00076 0.00060 0.00069 0.00083 0.00067 0.00077 0.00082 0.00068 0.00076 0.00070 0.00056 0.00064 0.00078 0.00063 0.00071 -0.00027 -0.00005 -0.00008 0.00014 0.00082 0.00060 0.00087 0.00066 0.00077 0.00056 -0.00024 -0.00022 -0.00008 -0.00006 0.00016 0.00018 -0.00001 0.00002 0.00012 0.00007 0.00010 0.00005 -0.00003 -0.00012 -0.00001 -0.00010 -0.00009 -0.00006 -0.00003 0.00000 0.00007 0.00003 0.00005 0.00001 -0.00004 -0.00007 0.00005 0.00002 -0.00003 -0.00001 -0.00006 -0.00005 0.00006 0.00005 0.00009 0.00008 0.00008 -0.00008 0.00001 -0.00008 0.00002 0.00004 -0.00006 -0.00003 -0.00006 0.00004 -0.00007 0.00009 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00004 -0.00002 -0.00006 0.00001 0.00010 0.00001 0.00009 -0.00009 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00006 0.00002 0.00006 0.00003 -0.00001 0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00004 -0.00004 0.00020 0.00016 0.00013 -0.00017 0.00009 0.00013 0.00011 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00008 -0.00001 0.00012 0.00003 0.00006 -0.00014 -0.00005 -0.00007 0.00015 0.00007 0.00000 -0.00009 -0.00006 -0.00006 -0.00006 0.00012 0.00021 -0.00001 -0.00009 -0.00010 0.00004 -0.00007 0.00007 -0.00017 0.00010 -0.00013 0.00010 0.00006 -0.00008 0.00008 -0.00001 -0.00007 0.00008 0.00009 -0.00012 0.00004 -0.00004 0.00000 0.00011 -0.00011 -0.00008 0.00003 0.00005 -0.00004 0.00003 0.00000 -0.00005 -0.00004 0.00009 -0.00001 -0.00014 0.00015 -0.00012 0.00013 -0.00001 -0.00005 -0.00003 0.00008 -0.00011 0.00004 0.00007 -0.00012 -0.00006 0.00018 -0.00009 -0.00013 -0.00006 -0.00057 -0.00061 -0.00053 -0.00017 -0.00002 0.00000 0.00033 0.00047 0.00050 0.00054 0.00060 0.00065 0.00002 0.00008 0.00013 -0.00080 -0.00080 -0.00067 -0.00108 -0.00108 -0.00095 -0.00021 -0.00033 0.00007 -0.00005 -0.00003 0.00003 -0.00009 -0.00004 -0.00024 -0.00032 -0.00021 -0.00029 -0.00031 -0.00039 0.00081 0.00068 0.00076 0.00063 0.00050 0.00058 0.00074 0.00061 0.00069 0.00077 0.00064 0.00070 0.00063 0.00049 0.00056 0.00074 0.00061 0.00067 -0.00026 0.00002 -0.00017 0.00010 0.00096 0.00070 0.00103 0.00076 0.00091 0.00064 -0.00028 -0.00029 -0.00017 -0.00018 0.00018 0.00020 0.00006 0.00008 0.00017 0.00010 0.00017 0.00011 -0.00006 -0.00019 -0.00006 -0.00019 -0.00012 -0.00008 -0.00006 -0.00002 0.00007 0.00002 0.00006 0.00000 -0.00003 -0.00008 0.00010 0.00004 -0.00004 -0.00004 -0.00008 -0.00008 0.00008 0.00008 0.00014 0.00013 3.44957 2.81103 2.81290 2.81502 2.78808 2.61948 1.92555 2.62874 2.55109 2.86170 2.11672 2.09305 2.91179 2.08711 2.11765 2.91097 2.08957 2.11775 2.56598 2.08066 2.87251 2.09090 2.08905 2.75531 2.67263 2.08871 2.08595 2.08988 2.08803 2.08609 2.08999 2.07902 2.73885 2.70317 2.70873 2.68559 2.06489 2.64318 2.07218 2.62629 2.06478 2.07351 2.68839 2.06604 1.95965 1.95402 1.97160 2.17533 2.02467 2.06119 2.02428 1.95691 1.96251 1.87441 1.91656 1.88870 1.86024 1.97698 1.87718 1.94225 1.88938 1.91587 1.85707 1.97470 1.87050 1.94251 1.89500 1.91708 1.85923 2.18278 2.00334 2.09705 1.97628 1.88512 1.88974 1.93578 1.91388 1.85873 2.09818 2.13978 2.04514 1.96122 1.92101 1.92438 1.88544 1.87298 1.89695 1.96110 1.92062 1.92379 1.88460 1.87477 1.89715 2.16292 2.09249 2.02766 2.05700 2.15670 2.06948 2.16110 2.03983 2.08225 2.09247 2.12103 2.06959 2.12222 2.11373 2.04714 2.08802 2.05471 2.14045 2.18627 2.02024 2.07663 2.07096 2.11390 2.09832 2.08832 2.06151 2.13334 -2.81711 1.29637 -0.74458 1.22679 -0.94291 -2.98386 1.29489 -2.90118 -0.87358 -2.75831 -0.67119 1.35641 -2.75860 -0.67035 1.35605 1.29165 -2.90329 -0.87689 1.48947 -0.66129 -2.66753 -1.42318 2.70924 0.70301 -3.12033 0.03639 -0.21207 2.94465 -0.00534 3.14033 -0.00881 -3.13963 -2.29786 0.85059 -0.10283 3.04562 1.92124 -1.21349 -1.11575 0.98630 3.07886 3.08732 -1.09382 0.99875 1.06701 -3.11413 -1.02156 -1.11294 0.98770 3.07990 3.09612 -1.08644 1.00577 1.06941 -3.11314 -1.02094 -3.10595 0.01823 0.02844 -3.13057 2.13773 -0.98704 -2.02287 1.13555 0.02513 -3.09964 -3.13597 0.00108 -0.00870 3.12835 3.12305 -0.03328 -0.00385 3.12301 0.01402 -3.13175 -3.12327 0.01415 3.13267 -0.02438 -0.01349 3.11264 3.13278 -0.00663 -0.00493 3.13885 0.01367 -3.13902 -3.11362 0.01687 0.00333 3.13969 -3.12337 0.01300 3.14084 -0.00559 -0.00305 3.13370 -3.13985 0.00651 0.00692 -3.12990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.005143 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067437e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 5 6 7 9 10 38 15 19 8 22 23 11 24 25 12 26 27 13 28 13 29 30 14 16 31 32 33 34 35 36 37 15 17 18 19 39 20 40 21 41 42 21 43 1.8254 1.4876 1.4885 1.4897 1.4754 1.3862 1.019 1.3911 1.35 1.5143 1.1202 1.1075 1.5409 1.1044 1.1206 1.5404 1.1057 1.1207 1.3579 1.1011 1.5201 1.1064 1.1055 1.458 1.4143 1.1053 1.1038 1.1059 1.1049 1.1039 1.106 1.1002 1.4494 1.4304 1.4334 1.4211 1.0927 1.3987 1.0966 1.3898 1.0927 1.0973 1.4227 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 6 9 9 10 15 2 2 2 8 8 22 2 2 2 11 11 24 2 2 2 12 12 26 5 5 13 3 3 3 13 13 29 3 3 14 6 6 6 31 31 32 7 7 7 34 34 35 8 8 9 10 10 15 4 4 14 10 10 19 14 14 20 15 15 21 4 4 16 17 17 21 1 1 18 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 7 10 38 38 19 8 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 28 13 29 30 29 30 30 14 16 16 31 32 33 32 33 33 34 35 36 35 36 36 9 37 37 15 17 17 14 18 18 19 39 39 20 40 40 21 41 41 16 42 42 21 43 43 18 20 20 112.2681 111.9483 112.9572 124.6471 115.9995 118.0897 115.9761 112.1204 112.4435 107.3932 109.8103 108.2152 106.5885 113.2732 107.5481 111.2807 108.2503 109.7797 106.4053 113.1456 107.1632 111.2936 108.5754 109.8459 106.5293 125.0675 114.786 120.1453 113.2202 108.01 108.279 110.9179 109.6549 106.5013 120.2129 122.6099 117.1718 112.3771 110.0602 110.2558 108.0324 107.3095 108.6878 112.3665 110.0389 110.2201 107.9861 107.4139 108.7006 123.9261 119.8842 116.1825 117.8616 123.5682 118.5697 123.8237 116.8716 119.3043 119.893 121.5281 118.5736 121.5944 121.1158 117.2843 119.6416 117.7187 122.6396 125.2669 115.7527 118.9777 118.6633 121.1154 120.2206 119.6588 118.1195 122.2211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 10 38 38 38 9 9 38 38 19 19 15 15 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 5 5 28 28 3 3 29 29 30 30 3 3 16 16 3 3 14 14 10 10 17 17 10 10 15 15 4 4 14 14 10 10 39 39 14 14 40 40 15 15 41 41 17 17 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 15 15 19 19 8 8 8 8 8 8 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 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 22 23 8 22 23 11 24 25 11 24 25 12 26 27 12 26 27 13 29 30 13 29 30 14 16 14 16 14 18 16 42 13 28 13 28 13 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 37 9 37 8 37 8 37 8 37 15 17 15 17 19 39 19 39 4 18 4 18 20 40 20 40 21 41 21 41 4 42 4 42 21 43 21 43 1 20 1 20 1 18 1 -161.4033 74.2838 -42.6579 70.3227 -53.9902 -170.9319 74.2014 -166.2239 -50.0525 -158.0581 -38.4834 77.688 -158.0869 -38.4429 77.6584 74.0053 -166.3507 -50.2494 85.3862 -37.8433 -152.8 -81.4802 155.2903 40.3336 -178.7695 2.1039 -12.1545 168.7188 -0.3041 179.926 -0.4998 -179.8853 -131.644 48.754 -5.8799 174.5181 110.0968 -69.5052 -63.9742 56.4714 176.3622 176.8541 -62.7003 57.1905 61.0927 -178.4616 -58.5709 -63.8109 56.5542 176.4248 177.3585 -62.2764 57.5942 61.23 -178.4049 -58.5344 -177.943 1.0436 1.6392 -179.3742 122.4279 -56.5929 -115.9609 65.0183 1.388 -177.6329 -179.6619 0.0786 -0.4888 179.2516 178.9276 -1.9178 -0.2241 178.9305 0.7937 -179.4417 -178.9601 0.8045 179.4921 -1.3863 -0.7692 178.3524 179.5016 -0.3754 -0.2791 179.8439 0.7788 -179.8538 -178.4007 0.9667 0.1925 179.8959 -178.9613 0.7421 179.9592 -0.3183 -0.1702 179.5524 -179.9048 0.3685 0.389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.65499999999986 AuxInfo=1/0/N:11,12,6,7,13,8,20,17,16,9,19,5,18,21,14,10,15,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43ClNNN2CCCC3CC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3;s3;s6;s7;s8s9;s10;s4s14;s10;s14;s15;s4s16;s17;s1s18s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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7.024491 9.037672 2.158669 2.697166 5.728611 10.220312 11.216753 9.065717 10.625714 12.428861 10.220323 11.875125 12.702615 3.769368 3.625705 0.000000 13.212320 2.163872 7.510941 10.230452 2.680654 1.120638 2.914289 4.164487 6.596040 8.234853 2.190600 3.829494 5.135457 9.294889 10.199334 8.273197 9.707564 11.335661 9.319718 10.874080 11.617188 2.659826 2.736329 1.781766 0.000000 12.133795 2.100946 5.477192 8.347491 2.522467 3.398919 1.105732 2.575360 4.133533 6.220685 4.621252 2.163488 3.110826 7.599162 8.509586 5.993353 8.292491 9.866159 7.177045 9.653004 10.345574 2.736277 3.591115 3.618732 3.780135 0.000000 13.094016 2.165092 6.814063 9.269626 2.897198 2.697286 1.120682 3.729593 5.618876 7.418188 4.211086 2.191104 4.342526 8.719166 9.513986 7.097089 9.440102 10.829826 8.126148 10.738690 11.354014 2.720003 3.800551 2.704305 2.704051 1.784287 0.000000 10.513891 2.741096 3.888084 7.832626 2.214397 4.040473 3.399932 1.101066 2.776643 5.095793 4.337383 4.252772 2.134906 6.254609 7.507174 5.568227 6.480116 8.697979 6.956643 7.808054 8.804296 3.123441 2.600374 4.735935 4.654451 2.960939 4.285618 0.000000 8.745334 5.383196 2.100064 5.086610 4.589598 6.816783 5.195862 3.240623 1.106403 2.702066 7.536645 6.117860 2.176149 4.118968 5.081784 2.684430 4.920427 6.445987 4.049457 6.295120 6.927832 4.710890 5.297147 7.424139 7.094959 4.160561 5.705789 3.495435 0.000000 8.915028 4.949408 2.102835 6.193155 4.164790 6.340283 5.174623 2.651266 1.105472 3.368152 6.729291 6.004810 2.159415 4.540539 5.814501 3.982517 4.842441 7.019455 5.389938 6.217501 7.164321 4.659525 4.612753 7.015742 6.803838 4.317318 5.925957 2.421450 1.772289 0.000000 12.627996 2.861705 7.198524 10.547865 2.927965 2.211942 4.305607 4.046156 6.482004 8.176595 1.105307 5.065366 5.245203 9.048458 10.176537 8.641142 9.081084 11.166904 9.823301 10.162675 11.140292 3.550823 2.122752 3.100033 2.567944 4.920714 4.680332 4.117649 7.282426 6.395404 0.000000 13.803728 2.768891 7.833216 11.477953 3.552212 2.181632 4.007799 4.435836 6.869532 8.940826 1.103845 4.215288 5.779509 9.959134 11.155605 9.351073 10.028033 12.239540 10.629492 11.203012 12.239531 4.402948 3.171032 2.511863 3.107607 4.734424 4.623450 4.169262 7.548316 6.575894 1.787609 0.000000 14.350375 3.476706 8.782719 12.031791 4.130887 2.185689 4.627474 5.395484 7.923385 9.735932 1.105925 5.000690 6.631581 10.687669 11.769251 10.059868 10.803488 12.805865 11.220910 11.906629 12.847261 4.615227 3.634537 2.479598 2.520142 5.523503 4.842017 5.442368 8.603340 7.829146 1.781060 1.795506 0.000000 15.023203 2.858190 8.379779 11.422227 4.295211 2.935338 2.211140 4.997775 7.030197 9.247589 4.032070 1.104942 5.979598 10.584635 11.551028 9.091662 11.139393 12.874555 10.260254 12.480206 13.269473 4.692064 4.928678 2.132668 3.600487 3.103686 2.569109 4.998092 7.147524 6.950013 4.935801 3.944520 4.488949 0.000000 14.135546 2.767148 7.284774 10.639136 3.997685 3.556123 2.181026 4.154967 5.866614 8.268277 4.422240 1.103917 5.104731 9.630040 10.686720 8.214219 10.129766 12.020653 9.481715 11.502213 12.360745 4.648218 4.712448 3.198963 4.427500 2.513922 3.107790 3.875077 5.950473 5.601108 5.117828 4.045379 5.186121 1.786847 0.000000 14.574991 3.475938 7.825287 10.584904 4.611750 4.141713 2.184883 4.905681 6.403552 8.573527 5.399852 1.105975 5.562671 9.990130 10.860352 8.223544 10.707338 12.247549 9.335882 12.083711 12.773242 4.868651 5.517816 3.634627 4.662682 2.486949 2.520031 4.972254 6.255108 6.402522 6.122608 5.318886 6.031283 1.781999 1.795749 0.000000 8.852992 3.984373 2.834190 5.320346 2.790797 5.142933 4.090266 2.131413 2.235356 3.238398 5.927671 5.481379 1.100193 4.460572 5.323574 3.204815 5.225605 6.613877 4.373857 6.512474 7.092743 2.451188 3.440912 5.938346 5.090775 3.375902 4.270627 3.111202 2.635053 3.124778 5.552508 6.290329 6.880282 6.289226 5.667986 5.838113 0.000000 6.674661 6.260741 1.018989 4.856584 5.035698 7.441915 6.746680 3.788426 2.129119 2.071204 7.649431 7.868499 2.961160 2.634232 4.065292 3.351921 2.584016 5.044965 4.521609 3.937249 4.972912 5.255873 5.144946 8.330940 7.657173 5.985768 7.285818 3.939920 2.970377 2.371158 7.005741 7.704008 8.675575 8.722194 7.617373 8.342326 3.403505 0.000000 7.932404 6.422054 2.743167 3.415627 5.449764 7.711539 6.106868 4.460954 2.688751 2.193318 8.592917 7.238605 3.138906 3.463592 3.871089 1.092701 4.721405 5.303536 2.167738 5.928126 6.142247 5.121887 6.163158 8.361205 7.691508 5.118222 6.250497 5.104217 2.118206 3.704499 8.272191 8.841703 9.574102 8.217469 7.352922 7.245530 2.763188 3.740421 0.000000 4.929927 8.078713 2.666529 4.698732 6.768211 9.147490 8.653508 5.660393 4.043686 2.816963 9.209145 9.817879 4.843648 2.206764 3.482523 4.210414 1.096566 3.930789 4.919908 2.136593 3.408325 6.901467 6.700518 10.101209 9.280837 7.923372 9.133726 5.810386 4.713908 4.254485 8.430405 9.301405 10.174757 10.641759 9.568027 10.307324 5.076577 1.975079 4.978063 0.000000 2.958369 11.267614 5.896867 2.584886 9.899366 12.297661 11.424158 9.044098 7.191540 4.657827 12.768857 12.750018 7.807219 3.464936 2.169190 4.811366 3.927457 1.092653 3.928329 3.464781 2.182551 9.486531 10.083236 13.206573 12.069689 10.595252 11.489885 9.627089 7.229182 7.956445 12.044356 13.145796 13.646913 13.624770 12.825464 12.938739 7.357319 6.072912 5.865574 5.023325 0.000000 7.266144 8.611829 4.627011 2.076948 7.573755 9.774667 8.234981 6.777099 5.054551 3.441183 10.707297 9.410404 5.447597 3.886418 3.308572 2.175896 5.312502 4.481531 1.097253 6.092070 5.718270 7.019243 8.218204 10.433992 9.561756 7.309829 8.154120 7.510483 4.527635 6.058556 10.326531 11.082763 11.615345 10.345886 9.654194 9.305774 4.811922 5.482824 2.475404 6.007357 4.581432 0.000000 2.910339 10.354820 5.015826 5.339289 8.974239 11.308492 10.985941 8.007888 6.455390 4.717139 11.273604 12.213679 7.179134 3.464475 3.950707 5.909036 2.175373 3.444136 6.106978 1.093321 2.187482 8.997318 8.785466 12.315619 11.334356 10.287240 11.382045 8.209382 7.031122 6.714029 10.390158 11.434681 12.160248 13.005570 12.001148 12.710185 7.235950 4.426785 6.878661 2.466703 4.361228 7.175348 0.000000 0.6430045 0.0764393 0.0716138 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 11876 LenP2D= 36642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.19D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1283.68926213163 -1283.80149378045 -0.112231648822 -1284.00522789337 -0.203734112918 -1283.42604666524 0.579181228122 -1283.99204320861 -0.565996543362 -1284.06881381754 -0.076770608935 -1284.06900816333 -0.000194345789 -1284.06908461387 -0.000076450540 -1284.06909436286 -0.000009748993 -1284.06925364095 -0.000159278085 -1284.06925422040 -0.000000579456 -1284.06925395517 0.000000265230 -1284.06925444006 -0.000000484888 -1284.06925446078 -0.000000020714 -1284.06925446163 -0.000000000852 -1284.06925446175 -0.000000000122 -1284.06925446173 0.000000000018 -1284.06925446 17 1.279151260753e+03 -6.247631460484e+03 2.064260153452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30797882e+00 5.43297089e-02 5.46432395e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036583755 0.027133048 0.000319253 -0.001793412 0.000494701 -0.018156893 0.004060569 -0.002361791 -0.010507417 -0.015005493 0.002950619 -0.006313496 0.009320025 0.009723066 0.007720573 0.004255856 -0.005650008 0.009899139 -0.004725904 0.001072875 0.010563719 0.013222251 0.006313700 -0.005862747 -0.005183609 -0.009657339 0.011973189 0.003322953 0.008874560 0.019785693 0.001962993 0.002331730 0.002355713 0.002151406 -0.002312112 0.002174405 -0.016317467 -0.009922158 0.005495903 0.004688386 -0.000877190 0.002648375 -0.006419404 -0.004431079 -0.010365799 0.000692081 -0.007289803 -0.007225319 0.016307141 -0.011148257 0.000691958 0.007419206 -0.016542954 -0.010151378 0.004211567 -0.002505816 -0.000818561 -0.008847008 0.007595178 0.001008891 0.021238128 -0.005579428 0.009213423 -0.000290192 -0.001458033 -0.002358408 0.003753990 -0.005800561 -0.000407466 -0.006069803 0.001826390 -0.000043676 -0.001914421 -0.000901008 -0.004181588 0.001929681 0.004370767 -0.000037563 -0.000384360 0.001749691 -0.004318163 -0.000607098 -0.000415689 0.003476525 -0.002755917 0.006703135 0.004350337 0.000239315 0.000798967 -0.007188011 -0.004729994 0.003539212 -0.001885005 0.001394353 -0.002716303 0.002772123 0.004109040 0.005345268 -0.003017178 0.004954280 0.001839639 -0.002487248 -0.002988094 0.000433822 0.003022608 0.002362941 -0.006720799 -0.002406463 0.000438135 0.001794514 -0.006403630 -0.000990194 -0.001070689 0.001391059 0.003033243 -0.003366940 -0.000917858 -0.000139439 0.003299690 0.003785085 0.000754900 -0.000677702 -0.000221478 0.000041509 0.000827736 0.000614573 -0.000118388 0.002387353 0.002012797 0.036583755 0.007489713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1284.08243532949 -1284.08248688417 -0.000051554673 -1284.08273155559 -0.000244671419 -1284.08273056193 0.000000993658 -1284.08273239790 -0.000001835973 -1284.08273238349 0.000000014406 -1284.08273250230 -0.000000118806 -1284.08273250758 -0.000000005283 -1284.08273250788 -0.000000000293 -1284.08273250793 -0.000000000050 -1284.08273251 10 1.278523822978e+03 -6.203581095306e+03 2.042561864698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700221 -14.036808 -13.990912 -13.984712 -9.971824 -9.968556 -9.955529 -9.946607 -9.933846 -9.930183 -9.928907 -9.927879 -9.924498 -9.921084 -9.918928 -9.915858 -9.915348 -9.914336 -9.907760 -9.886449 -9.884605 -9.179237 -7.004973 -6.991323 -6.990913 -0.882466 -0.855478 -0.839061 -0.804391 -0.759667 -0.739679 -0.716535 -0.688707 -0.688266 -0.675640 -0.670298 -0.639976 -0.596175 -0.589714 -0.565512 -0.561950 -0.550377 -0.516138 -0.511148 -0.503279 -0.478497 -0.464922 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0.81424 0.73302 0.61874 0.91971 0.79826 0.90451 0.12815 0.05588 0.16230 1.17450 0.81402 0.76059 0.48190 0.88710 0.77100 0.91082 0.06065 0.19780 0.13278 1.17429 0.81424 0.73126 0.68235 0.79684 0.91748 0.93438 0.07323 0.18242 0.18212 1.17441 0.81398 0.76892 0.29658 0.86428 0.87113 0.82986 -0.06981 0.03708 0.04575 1.17426 0.81435 0.72700 0.67749 0.91422 0.88322 0.90731 0.22357 0.15700 0.20032 1.17426 0.81435 0.72701 0.67658 0.88657 0.90281 0.91530 0.16372 0.20005 0.21872 1.17445 0.81411 0.75626 0.47300 0.88709 0.79132 0.90604 0.06031 0.19006 0.12953 1.17427 0.81384 0.74562 0.47422 0.88820 0.86781 0.87235 -0.10126 0.02410 -0.03758 1.17439 0.81383 0.76409 0.40913 0.90658 0.83502 0.83212 0.00412 0.12674 0.16190 1.17426 0.81414 0.74206 0.52259 0.92189 0.87027 0.86173 0.13968 0.15033 0.12329 1.17436 0.81404 0.74957 0.54543 0.90641 0.85151 0.86135 0.14366 0.13416 0.15673 1.17437 0.81398 0.75423 0.54070 0.91244 0.84366 0.86417 0.17140 0.07941 0.13795 1.17444 0.81409 0.76848 0.50819 0.86101 0.85640 0.85968 0.16763 0.17742 0.19950 1.17437 0.81407 0.75093 0.53976 0.88620 0.87294 0.85942 0.01472 0.20534 0.15375 1.17451 0.81397 0.75063 0.65429 0.77440 0.85722 0.90056 -0.01304 0.08914 0.08944 0.51099 0.29157 0.51272 0.27661 0.51780 0.27745 0.51246 0.30480 0.51569 0.26665 0.51203 0.30513 0.51310 0.24002 0.51214 0.26091 0.51349 0.25612 0.51298 0.27971 0.50882 0.26181 0.50926 0.28019 0.51273 0.27932 0.50900 0.26381 0.50938 0.28125 0.51416 0.22891 0.49965 0.20489 0.51549 0.26035 0.51862 0.28277 0.50713 0.20605 0.51719 0.24914 0.51194 0.23285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.059258 -0.113032 -0.383662 -0.047176 -0.421868 -0.307861 -0.309160 -0.191165 -0.488609 0.367818 -0.678739 -0.679372 -0.182176 0.278442 -0.027916 -0.320255 -0.337208 -0.292300 -0.386841 -0.271496 -0.091118 0.197443 0.210670 0.204747 0.182744 0.217659 0.182838 0.246883 0.226955 0.230394 0.207305 0.229374 0.210547 0.207955 0.227197 0.209372 0.256928 0.295460 0.224163 0.198612 0.286824 0.233668 0.255217 0.00000 2.48926094e+00 1.68176730e-01 7.61054692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3271 0.4275 1.9344 6.6300 -156.5232 -132.2947 -131.6335 -0.5880 -10.0892 2.7748 -16.3727 7.8558 8.5169 -0.5880 -10.0892 2.7748 248.5608 -63.0385 28.7436 39.3884 -17.7110 -12.4622 22.3557 -10.4281 6.6216 -5.6396 -17472.8340 -1755.6731 -741.6107 641.9822 -16.7640 411.5880 -145.3276 160.7487 -166.2099 -3191.2865 -2986.4490 -398.8342 -90.0801 16.4421 93.6792 0 -1284.0827325 8.975E-9 2.201E-5 -12.1727215,5.8405923,6.3321292,-0.4371845,-7.5010586,2.0629598 C01 [X(C17H22Cl1N3)] 2.4892609 0.1681767 0.7610547 @ 0.000016602 -0.000001738 0.000003982 -0.000015670 0.000002774 -0.000033746 0.000011247 0.000044410 0.000026031 0.000059204 0.000005273 0.000034994 0.000016507 -0.000048376 -0.000021557 -0.000008319 -0.000010583 -0.000006578 -0.000006122 0.000036232 -0.000006416 -0.000027947 -0.000027793 0.000052908 -0.000011984 0.000037675 -0.000029793 -0.000012996 -0.000062454 -0.000049307 0.000006077 0.000004688 -0.000015047 -0.000015379 -0.000009212 -0.000019460 0.000037763 0.000012024 -0.000039012 -0.000043905 0.000009760 -0.000011339 0.000040123 -0.000006136 0.000008304 0.000034312 0.000027546 0.000034023 -0.000027054 0.000042909 0.000026494 -0.000060649 0.000024236 -0.000014199 -0.000053900 0.000012896 -0.000018722 -0.000009811 0.000027109 0.000019718 0.000038391 -0.000029842 -0.000004930 0.000011798 0.000007516 0.000025497 -0.000004463 0.000028588 0.000001565 0.000014597 -0.000007811 -0.000008481 0.000010682 0.000004778 0.000016261 -0.000013514 -0.000015883 -0.000006149 0.000000200 -0.000009505 0.000011652 0.000009270 0.000000838 -0.000026205 0.000005660 -0.000035286 -0.000005142 -0.000004389 -0.000000897 0.000006446 0.000000168 -0.000017235 0.000007063 0.000000954 0.000006388 -0.000000887 0.000001925 -0.000008462 0.000007095 -0.000004470 0.000003133 0.000005793 0.000012046 -0.000009309 -0.000006549 0.000001066 -0.000003137 0.000001331 -0.000011203 -0.000005153 0.000022107 0.000004439 -0.000030249 0.000000252 -0.000002242 0.000009834 0.000009025 0.000011000 -0.000022984 -0.000009374 -0.000001377 0.000017104 0.000016088 -0.000010829 0.000006301 -0.000003171 0.000002193 -0.000009965 -0.000000563 281.65499999999986 AuxInfo=1/0/N:11,12,6,7,13,8,20,17,16,9,19,5,18,21,14,10,15,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43ClNNN2CCCC3CC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3;s3;s6;s7;s8s9;s10;s4s14;s10;s14;s15;s4s16;s17;s1s18s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210594 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.65499999999986 0 1 AuxInfo=1/0/N:11,12,6,7,13,8,20,17,16,9,19,5,18,21,14,10,15,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43ClNNN2CCCC3CC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3;s3;s6;s7;s8s9;s10;s4s14;s10;s14;s15;s4s16;s17;s1s18s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18705.inp" -scrdir="/scratch/" chk=000210594-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000044 0.081110 0.026071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211578e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.4127096672 262 604 262 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.65499999999986 AuxInfo=1/0/N:11,12,6,7,13,8,20,17,16,9,19,5,18,21,14,10,15,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43ClNNN2CCCC3CC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3;s3;s6;s7;s8s9;s10;s4s14;s10;s14;s15;s4s16;s17;s1s18s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.420443 0.000000 6.944744 6.065296 0.000000 5.189290 9.302590 4.294275 0.000000 10.986970 1.487576 4.887094 8.057090 0.000000 13.359691 1.488518 7.331801 10.428241 2.471181 0.000000 12.881994 1.489689 6.336372 9.236971 2.467513 2.482871 0.000000 10.114761 2.490495 3.594941 7.175158 1.514324 3.795102 3.067234 0.000000 8.410886 4.926920 1.475378 5.278008 3.964237 6.304246 5.047498 2.541336 0.000000 6.113045 6.979700 1.386151 2.908188 5.745326 8.206555 7.113348 4.613306 2.534465 0.000000 13.503192 2.530292 7.742157 11.114316 3.149409 1.540853 3.828938 4.328872 6.850297 8.735577 0.000000 14.203216 2.529036 7.465680 10.507021 3.816416 3.158272 1.540412 4.250812 6.074866 8.321674 4.329457 0.000000 9.082399 3.649473 2.501149 5.845521 2.549468 4.951041 3.877913 1.357869 1.520063 3.345269 5.597730 5.123277 0.000000 4.655839 8.182514 2.466005 2.506067 6.856686 9.322175 8.441318 5.802719 3.856411 1.458001 9.722924 9.692695 4.618574 0.000000 4.127015 9.226898 3.764524 1.391084 7.899163 10.335525 9.366640 6.949077 5.024720 2.490296 10.839480 10.653908 5.690764 1.449369 0.000000 6.843177 7.081947 2.456594 2.461235 5.958372 8.326808 6.940988 4.944542 2.987556 1.414341 9.082210 8.136761 3.587056 2.451426 2.781334 0.000000 4.095775 8.597905 2.946473 3.777835 7.243186 9.672428 9.064361 6.183985 4.418889 2.545251 9.852345 10.291984 5.198055 1.430444 2.475843 3.792473 0.000000 2.788247 10.456566 4.952137 2.406687 9.078500 11.503105 10.688738 8.170523 6.310479 3.803679 11.907119 12.001616 6.970273 2.487739 1.433367 4.214557 2.835066 0.000000 6.403024 8.305418 3.740706 1.350013 7.163022 9.484115 8.101628 6.272454 4.407921 2.454278 10.286343 9.322653 4.920278 2.789186 2.324381 1.421141 4.215864 3.623456 0.000000 2.793547 9.883069 4.344660 4.246742 8.492753 10.889620 10.398973 7.508990 5.817479 3.821939 10.997756 11.654681 6.551650 2.469611 2.857569 4.919004 1.398709 2.462508 5.031179 0.000000 1.825391 10.723624 5.156515 3.681875 9.314894 11.728828 11.123349 8.386819 6.612582 4.287685 11.956908 12.425665 7.307952 2.830676 2.440608 5.059731 2.426782 1.389802 4.764264 1.422655 0.000000 10.764871 2.177143 4.990113 7.597636 1.120160 2.888534 2.722103 2.167418 4.196132 5.600313 3.790097 4.233432 2.677026 6.685605 7.567745 5.631442 7.218781 8.749317 6.697364 8.427662 9.103953 0.000000 10.902203 2.103460 5.205928 8.465816 1.107548 2.559398 3.398993 2.137376 4.502766 6.112628 2.688020 4.616234 3.180988 7.059208 8.155556 6.521256 7.251394 9.223204 7.707725 8.416365 9.315762 1.786004 0.000000 14.363150 2.103987 8.160791 11.235263 3.392506 1.104424 2.549766 4.587121 7.024491 9.037672 2.158669 2.697166 5.728611 10.220311 11.216753 9.065717 10.625714 12.428861 10.220323 11.875125 12.702615 3.769368 3.625705 0.000000 13.212321 2.163871 7.510941 10.230453 2.680655 1.120638 2.914290 4.164487 6.596040 8.234853 2.190600 3.829494 5.135456 9.294889 10.199334 8.273197 9.707565 11.335662 9.319718 10.874081 11.617189 2.659827 2.736328 1.781765 0.000000 12.133795 2.100946 5.477192 8.347491 2.522467 3.398918 1.105732 2.575361 4.133534 6.220684 4.621252 2.163488 3.110825 7.599161 8.509585 5.993353 8.292492 9.866159 7.177045 9.653004 10.345574 2.736276 3.591115 3.618732 3.780135 0.000000 13.094017 2.165092 6.814063 9.269627 2.897198 2.697285 1.120682 3.729594 5.618877 7.418188 4.211085 2.191103 4.342526 8.719166 9.513986 7.097090 9.440103 10.829826 8.126149 10.738690 11.354014 2.720003 3.800550 2.704305 2.704050 1.784286 0.000000 10.513891 2.741097 3.888084 7.832626 2.214397 4.040473 3.399932 1.101067 2.776643 5.095793 4.337384 4.252772 2.134906 6.254608 7.507174 5.568227 6.480117 8.697978 6.956643 7.808054 8.804296 3.123441 2.600375 4.735936 4.654452 2.960940 4.285619 0.000000 8.745334 5.383195 2.100064 5.086610 4.589597 6.816783 5.195861 3.240622 1.106404 2.702066 7.536645 6.117859 2.176149 4.118968 5.081784 2.684430 4.920428 6.445987 4.049457 6.295121 6.927833 4.710889 5.297147 7.424139 7.094959 4.160561 5.705789 3.495435 0.000000 8.915028 4.949408 2.102835 6.193155 4.164789 6.340282 5.174622 2.651265 1.105472 3.368151 6.729290 6.004810 2.159414 4.540538 5.814500 3.982517 4.842441 7.019454 5.389937 6.217501 7.164321 4.659524 4.612753 7.015742 6.803838 4.317318 5.925957 2.421449 1.772289 0.000000 12.627997 2.861704 7.198525 10.547865 2.927965 2.211942 4.305607 4.046156 6.482004 8.176595 1.105307 5.065365 5.245202 9.048458 10.176537 8.641142 9.081085 11.166904 9.823302 10.162676 11.140292 3.550823 2.122752 3.100033 2.567944 4.920714 4.680331 4.117650 7.282426 6.395403 0.000000 13.803729 2.768891 7.833216 11.477954 3.552212 2.181632 4.007800 4.435837 6.869533 8.940826 1.103845 4.215288 5.779509 9.959135 11.155605 9.351073 10.028034 12.239540 10.629492 11.203013 12.239531 4.402949 3.171033 2.511863 3.107607 4.734425 4.623450 4.169263 7.548317 6.575894 1.787608 0.000000 14.350376 3.476705 8.782718 12.031791 4.130887 2.185689 4.627474 5.395484 7.923385 9.735931 1.105924 5.000690 6.631581 10.687668 11.769250 10.059868 10.803488 12.805864 11.220909 11.906629 12.847261 4.615227 3.634537 2.479597 2.520142 5.523503 4.842016 5.442368 8.603339 7.829145 1.781060 1.795505 0.000000 15.023203 2.858190 8.379779 11.422227 4.295211 2.935338 2.211140 4.997775 7.030197 9.247589 4.032070 1.104942 5.979597 10.584634 11.551027 9.091662 11.139393 12.874554 10.260253 12.480206 13.269473 4.692064 4.928678 2.132669 3.600486 3.103686 2.569108 4.998092 7.147523 6.950013 4.935801 3.944521 4.488949 0.000000 14.135546 2.767148 7.284774 10.639136 3.997685 3.556122 2.181025 4.154967 5.866614 8.268277 4.422239 1.103917 5.104730 9.630039 10.686720 8.214220 10.129766 12.020653 9.481714 11.502213 12.360745 4.648218 4.712448 3.198962 4.427500 2.513922 3.107789 3.875077 5.950472 5.601108 5.117828 4.045380 5.186121 1.786846 0.000000 14.574992 3.475939 7.825287 10.584904 4.611750 4.141713 2.184883 4.905682 6.403553 8.573526 5.399852 1.105974 5.562670 9.990129 10.860352 8.223545 10.707339 12.247549 9.335882 12.083712 12.773242 4.868650 5.517816 3.634627 4.662682 2.486950 2.520030 4.972255 6.255108 6.402522 6.122608 5.318886 6.031282 1.781999 1.795749 0.000000 8.852992 3.984373 2.834190 5.320346 2.790796 5.142933 4.090266 2.131413 2.235355 3.238398 5.927671 5.481379 1.100193 4.460571 5.323573 3.204815 5.225605 6.613877 4.373856 6.512474 7.092743 2.451188 3.440912 5.938347 5.090776 3.375902 4.270628 3.111202 2.635052 3.124777 5.552508 6.290329 6.880282 6.289226 5.667986 5.838113 0.000000 6.674661 6.260740 1.018989 4.856583 5.035697 7.441914 6.746679 3.788425 2.129118 2.071204 7.649431 7.868498 2.961160 2.634232 4.065292 3.351921 2.584017 5.044965 4.521608 3.937249 4.972912 5.255872 5.144946 8.330939 7.657173 5.985768 7.285817 3.939920 2.970377 2.371157 7.005740 7.704008 8.675574 8.722193 7.617373 8.342325 3.403503 0.000000 7.932404 6.422054 2.743167 3.415627 5.449763 7.711539 6.106868 4.460954 2.688751 2.193318 8.592917 7.238605 3.138907 3.463591 3.871088 1.092701 4.721406 5.303535 2.167737 5.928126 6.142247 5.121886 6.163159 8.361205 7.691508 5.118222 6.250498 5.104217 2.118206 3.704499 8.272192 8.841704 9.574102 8.217469 7.352923 7.245531 2.763188 3.740421 0.000000 4.929928 8.078712 2.666529 4.698732 6.768210 9.147490 8.653508 5.660392 4.043685 2.816963 9.209145 9.817879 4.843648 2.206764 3.482523 4.210414 1.096566 3.930789 4.919908 2.136593 3.408325 6.901466 6.700518 10.101209 9.280837 7.923372 9.133726 5.810386 4.713909 4.254485 8.430405 9.301405 10.174756 10.641758 9.568027 10.307324 5.076576 1.975080 4.978063 0.000000 2.958369 11.267614 5.896867 2.584886 9.899366 12.297661 11.424158 9.044098 7.191540 4.657828 12.768858 12.750018 7.807220 3.464936 2.169190 4.811366 3.927457 1.092653 3.928330 3.464782 2.182552 9.486531 10.083237 13.206573 12.069690 10.595252 11.489885 9.627089 7.229183 7.956445 12.044356 13.145797 13.646913 13.624770 12.825464 12.938739 7.357318 6.072912 5.865574 5.023326 0.000000 7.266145 8.611829 4.627011 2.076949 7.573755 9.774667 8.234981 6.777100 5.054551 3.441183 10.707298 9.410404 5.447598 3.886418 3.308572 2.175896 5.312503 4.481531 1.097254 6.092070 5.718271 7.019243 8.218204 10.433992 9.561757 7.309829 8.154121 7.510484 4.527636 6.058556 10.326531 11.082764 11.615345 10.345886 9.654194 9.305774 4.811922 5.482824 2.475404 6.007358 4.581432 0.000000 2.910339 10.354820 5.015826 5.339288 8.974239 11.308492 10.985941 8.007888 6.455390 4.717140 11.273604 12.213679 7.179134 3.464476 3.950707 5.909036 2.175372 3.444136 6.106978 1.093320 2.187481 8.997318 8.785467 12.315619 11.334356 10.287241 11.382045 8.209382 7.031123 6.714029 10.390159 11.434682 12.160248 13.005570 12.001149 12.710185 7.235950 4.426786 6.878660 2.466703 4.361228 7.175349 0.000000 C17H22ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.65499999999986 AuxInfo=1/0/N:11,12,6,7,13,8,20,17,16,9,19,5,18,21,14,10,15,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43ClNNN2CCCC3CC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3;s3;s6;s7;s8s9;s10;s4s14;s10;s14;s15;s4s16;s17;s1s18s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6430045 0.0764393 0.0716138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 11876 LenP2D= 36642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.19D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1283.72160356173 -1283.81633670337 -0.094733141632 -1284.00042826662 -0.184091563256 -1281.57563666780 2.424791598818 -1283.72972818282 -2.154091515015 -1284.05421961904 -0.324491436224 -1284.08021972673 -0.026000107690 -1284.08231575017 -0.002096023439 -1284.08250135888 -0.000185608713 -1284.08250445660 -0.000003097711 -1284.08270751810 -0.000203061505 -1284.08270701866 0.000000499444 -1284.08270799475 -0.000000976096 -1284.08270812177 -0.000000127015 -1284.08270815874 -0.000000036977 -1284.08270816606 -0.000000007321 -1284.08270816641 -0.000000000342 -1284.08270816642 -0.000000000011 -1284.08270816641 0.000000000008 -1284.08270817 19 1.278523950399e+03 -6.203581509813e+03 2.042562141580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.21D+02 1.31D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.60D+02 2.42D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 7.46D-01 1.28D-01. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 8.28D-04 4.21D-03. 73 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.59D-07 3.70D-05. 8 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.92D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.95D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.568 -21.921 214.541 -23.261 -23.090 148.309 532.248 -39.341 423.610 -72.216 -88.250 276.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3493.600S 2017-11-21T00:37:27.000+01:00 -100.70023 -14.03681 -13.99090 -13.98471 -9.97182 -9.96855 -9.95553 -9.94660 -9.93385 -9.93018 -9.92891 -9.92787 -9.92449 -9.92108 -9.91892 -9.91585 -9.91534 -9.91433 -9.90776 -9.88645 -9.88460 -9.17924 -7.00498 -6.99132 -6.99091 -0.88247 -0.85548 -0.83906 -0.80439 -0.75967 -0.73968 -0.71653 -0.68870 -0.68826 -0.67564 -0.67030 -0.63998 -0.59617 -0.58971 -0.56551 -0.56195 -0.55038 -0.51614 -0.51115 -0.50328 -0.47850 -0.46492 -0.44508 -0.43291 -0.42641 -0.41946 -0.41711 -0.40808 -0.40459 -0.39983 -0.39263 -0.38453 -0.38068 -0.37580 -0.36957 -0.35855 -0.34596 -0.34190 -0.33472 -0.33127 -0.32740 -0.32343 -0.31967 -0.31429 -0.31304 -0.30212 -0.29999 -0.28924 -0.27955 -0.26630 -0.24013 -0.23385 -0.22162 -0.19955 -0.18721 -0.16652 -0.07862 -0.05224 -0.03925 -0.01511 -0.01326 0.03569 0.04159 0.07308 0.08051 0.08554 0.09134 0.09966 0.10378 0.10993 0.11535 0.11691 0.12114 0.12455 0.12609 0.12891 0.14101 0.14464 0.14978 0.15740 0.15923 0.16004 0.16179 0.17070 0.17328 0.17568 0.18030 0.18097 0.18591 0.18941 0.19566 0.20193 0.20764 0.21981 0.22296 0.23076 0.23745 0.24494 0.25213 0.26023 0.26231 0.26861 0.27143 0.27573 0.27890 0.28254 0.29220 0.29438 0.30177 0.30800 0.31237 0.31834 0.32454 0.32831 0.33419 0.34117 0.34354 0.34679 0.34773 0.35454 0.36288 0.36622 0.37046 0.37682 0.37899 0.38680 0.39216 0.39850 0.40323 0.40570 0.41031 0.41523 0.42039 0.43237 0.43704 0.45025 0.45065 0.46486 0.47008 0.47541 0.48879 0.49549 0.50150 0.52200 0.52676 0.53345 0.54216 0.54896 0.56383 0.58215 0.61056 0.61714 0.61908 0.62572 0.63814 0.65146 0.66023 0.66662 0.67423 0.70044 0.71622 0.74042 0.74939 0.76115 0.77344 0.78873 0.80680 0.82586 0.85133 0.85613 0.87171 0.88497 0.90438 0.91484 0.92384 0.93972 0.95109 0.95494 0.96783 0.98175 0.99803 1.00342 1.00795 1.01144 1.02685 1.04486 1.05133 1.07273 1.07511 1.08390 1.09348 1.11519 1.11818 1.12965 1.14399 1.15520 1.17164 1.18484 1.21173 1.22677 1.24804 1.26514 1.28918 1.31020 1.34933 1.36648 1.40735 1.42022 1.43180 1.49373 1.51135 1.53735 5.87775 5.91155 5.91322 8.80994 22.25686 22.40096 22.46833 22.50504 22.53718 22.55845 22.56672 22.57097 22.61020 22.61609 22.64270 22.64689 22.67430 22.69791 22.71507 22.72824 22.77530 31.51852 31.53429 31.56228 217.71147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.059266 -0.113087 -0.383708 -0.047200 -0.421850 -0.307897 -0.309218 -0.191087 -0.488566 0.367891 -0.678643 -0.679269 -0.182251 0.278575 -0.027857 -0.320284 -0.337324 -0.292379 -0.386863 -0.271519 -0.091072 0.197437 0.210654 0.204751 0.182763 0.217679 0.182833 0.246864 0.226953 0.230385 0.207288 0.229349 0.210540 0.207927 0.227177 0.209355 0.256941 0.295476 0.224164 0.198624 0.286837 0.233673 0.255205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N C C C C C C C C C C C C C C C C C -0.059266 -0.113087 -0.088232 -0.047200 -0.013758 0.079616 0.091294 0.055777 -0.031227 0.367891 -0.031466 -0.034811 0.074691 0.278575 -0.027857 -0.096120 -0.138701 -0.005541 -0.153190 -0.016314 -0.091072 0.00000 -2.45616503e+00 -5.44712709e-01 6.88773441e-01 3.36568316e+02 -2.19205444e+01 2.14541232e+02 -2.32605910e+01 -2.30900055e+01 1.48309376e+02 -9.1798 0.0005 0.0006 0.0008 2.0611 4.1052 14.3496 16.0942 20.2063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5117 15.8011 20.0500 47.5982 52.3212 67.1242 81.1958 100.2446 119.7217 129.3594 155.0068 187.2958 190.9292 216.5495 222.2299 242.2547 253.7317 273.7144 284.4077 296.7236 331.5446 350.1136 394.4031 409.2494 431.1842 440.8238 452.8077 467.4049 501.5434 503.1442 514.9270 562.4095 573.2356 616.9838 630.8611 641.3922 718.0586 733.4846 759.1847 786.1650 798.3079 802.5971 808.0993 820.6147 826.4840 859.1828 897.7548 900.3771 933.4178 948.9388 950.4434 970.6518 982.6287 989.7235 995.0692 1051.7488 1062.1956 1070.3830 1074.4426 1086.0141 1096.5963 1100.3103 1123.6126 1135.9921 1161.2871 1169.2161 1198.6816 1207.0520 1214.9117 1241.9680 1250.6569 1274.7898 1281.6493 1286.0614 1294.5320 1313.8734 1331.3362 1341.5668 1356.6505 1363.2081 1367.9443 1375.8116 1387.6764 1388.9407 1391.5895 1414.8884 1439.9209 1455.6970 1464.5159 1469.0720 1469.4098 1473.8621 1474.9598 1478.3738 1486.6408 1492.4763 1531.6990 1559.1044 1582.9162 1609.7990 1679.3146 2845.8684 2847.0629 2861.6319 2983.9596 2984.8871 2994.2006 3008.5029 3026.0434 3041.4182 3051.7321 3075.1723 3077.6987 3085.7952 3091.9182 3092.3811 3097.6849 3118.3578 3119.9116 3171.7954 3173.8870 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