Gaussian 09 GINC-KIMIK2031 CBGUSER 000207599 EM64L-G09RevD.01 13-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 282.2307999999998 0 1 AuxInfo=1/0/N:12,13,20,23,22,21,19,17,18,14,11,15,16,10,3,9,8,4,6,5,7,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44O1NCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s1s2s3;s5;;s4s9;s4;s3;s3;s8s11;s6;s6;s9s15;s9s16;s5;s2;s8;s19;s21s22;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2679.inp" -scrdir="/scratch/" chk=000207599.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 000207599 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 7 6 7 20 7 12 13 24 5 10 11 8 19 15 16 14 21 10 17 18 25 14 26 27 28 29 30 31 32 33 17 34 18 35 36 37 22 38 39 40 41 23 42 23 43 44 1.2175 1.4427 1.417 1.4839 1.5364 1.5294 1.5283 1.1216 1.4854 1.3405 1.4905 1.4357 1.3828 1.4087 1.4086 1.477 1.3835 1.4693 1.4042 1.4054 1.0948 1.3534 1.0765 1.0996 1.0962 1.0955 1.1015 1.0961 1.0947 1.0751 1.3945 1.0871 1.3927 1.0937 1.0896 1.091 1.4101 1.0867 1.1066 1.1045 1.103 1.4095 1.0865 1.3931 1.0886 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 6 6 7 7 7 7 12 12 13 5 5 10 4 4 8 2 2 15 1 1 2 5 5 14 10 10 17 4 4 9 4 4 14 3 3 3 27 27 28 3 3 3 30 30 31 8 8 11 6 6 17 6 6 18 9 9 15 9 9 16 5 5 22 2 2 2 39 39 40 8 8 23 19 19 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 7 20 20 12 13 24 13 24 24 10 11 11 8 19 19 15 16 16 2 3 3 14 21 21 17 18 18 9 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 17 34 34 18 35 35 15 36 36 16 37 37 22 38 38 39 40 41 40 41 41 23 42 42 23 43 43 22 44 44 121.9507 116.3833 121.5153 108.0594 108.7243 110.4263 111.9464 109.2556 108.4317 126.697 105.1209 128.1791 107.5418 131.8515 120.6062 120.0033 120.2112 119.7814 119.6862 122.688 117.6257 107.8229 120.786 131.3911 119.6655 121.0717 119.247 124.8841 120.4702 114.6455 110.3277 121.6319 128.0364 111.2985 111.1115 112.0381 107.0138 107.3787 107.762 111.1115 111.6647 111.5012 106.6492 107.6832 108.0045 109.186 122.6344 128.1794 119.8221 120.9313 119.2389 119.8435 120.1553 119.9837 120.6282 119.8434 119.5281 120.664 119.6925 119.6409 118.2909 121.4717 120.2374 110.7103 110.6036 111.4154 107.0545 108.3092 108.6065 118.1976 121.3539 120.4485 121.0606 119.0856 119.8539 121.0588 119.1048 119.8364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 20 20 6 6 20 20 6 6 6 7 7 7 12 12 13 13 24 24 7 7 7 13 13 13 24 24 24 7 7 7 12 12 12 24 24 24 10 10 11 11 5 5 11 11 5 5 10 10 4 4 19 19 4 4 8 8 2 2 16 16 2 2 15 15 5 5 21 21 5 5 14 14 17 17 18 18 10 10 18 18 10 10 17 17 4 4 26 26 6 6 34 34 6 6 35 35 5 5 38 38 8 8 42 42 19 19 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 6 7 7 7 7 20 20 20 20 20 20 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 19 19 19 19 15 15 15 15 16 16 16 16 14 14 14 14 21 21 21 21 10 10 10 10 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 15 16 15 16 1 3 1 3 39 40 41 39 40 41 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 19 8 19 9 25 9 25 14 26 14 26 14 21 14 21 22 38 22 38 17 34 17 34 18 35 18 35 11 33 11 33 23 42 23 42 4 25 4 25 15 36 15 36 16 37 16 37 8 33 8 33 9 36 9 36 9 37 9 37 23 43 23 43 22 44 22 44 21 44 21 44 -143.1373 37.5934 32.4631 -146.8062 -3.8265 176.1261 -179.2027 0.7498 152.8174 34.321 -86.5829 -31.5615 -150.058 89.0381 89.0214 -90.9296 -32.6869 147.3621 -151.5342 28.5148 -60.156 -179.3106 60.0867 59.5411 -59.6136 179.7837 179.6623 60.5077 -60.095 53.2757 -65.661 173.412 -66.0307 175.0327 54.1057 173.3681 54.4314 -66.4956 -179.6834 0.5796 -0.2662 179.9968 -178.985 1.1955 1.7307 -178.0888 0.1711 -179.1565 179.5767 0.249 0.2665 -179.8111 -179.9611 -0.0388 179.764 -0.1713 0.0554 -179.8799 -178.3458 2.6716 0.9266 -178.056 178.3385 -3.182 -0.9324 177.5471 -0.1635 179.7 179.9255 -0.2111 0.0032 179.9729 179.9046 -0.1257 -127.3049 52.5239 54.1533 -126.0178 -179.541 0.6532 -0.9725 179.2217 179.5149 0.0992 0.9672 -178.4485 -0.0097 -179.8634 179.2634 -0.5902 0.0299 179.8364 179.0298 -1.1638 -0.0183 179.3977 -178.5005 0.9155 -0.0388 -179.9993 179.8973 -0.0632 0.0136 179.9842 -179.9564 0.0142 0.0041 -179.9662 179.9643 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 12752 LenP2D= 39933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00330 0.00380 0.00447 0.00613 0.00813 0.01129 0.01255 0.01391 0.01650 0.01680 0.01746 0.01754 0.01808 0.01869 0.01952 0.02026 0.02036 0.02061 0.02067 0.02075 0.02080 0.02095 0.02101 0.02111 0.02123 0.02146 0.02156 0.02181 0.02197 0.02417 0.03464 0.03901 0.04346 0.04869 0.05403 0.05576 0.05656 0.05709 0.05793 0.07113 0.07315 0.14368 0.15708 0.15847 0.15959 0.15981 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16021 0.16033 0.16073 0.16098 0.16123 0.16209 0.16301 0.16667 0.18728 0.21991 0.22012 0.22521 0.22896 0.22955 0.23422 0.24192 0.24306 0.24576 0.24733 0.25009 0.25139 0.25611 0.28433 0.29210 0.29965 0.30295 0.31578 0.32586 0.32763 0.33145 0.33209 0.33346 0.33472 0.33733 0.33792 0.34094 0.34111 0.34174 0.34274 0.34329 0.34379 0.34540 0.34834 0.34887 0.34952 0.34996 0.35096 0.35204 0.35226 0.36194 0.36491 0.36663 0.36976 0.39408 0.40831 0.41181 0.41399 0.42819 0.43151 0.44287 0.44869 0.45260 0.45927 0.46879 0.47195 0.48933 0.51357 0.57343 0.65012 0.71202 0.82699 RFO step: Lambda=-5.02106301D-07. 1 2 3 0.00198817 0.00000185 0.00000000 0.00000084 0.00000015 0.00000015 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 R45 R46 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 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.39463 2.72598 2.68135 2.80027 2.92205 2.94038 2.91954 2.09164 2.81777 2.61270 2.79279 2.71353 2.65854 2.68963 2.69371 2.78166 2.66362 2.76647 2.69407 2.69871 2.08113 2.61481 2.05864 2.08754 2.08800 2.08773 2.08322 2.08671 2.08877 2.06483 2.65480 2.06644 2.65259 2.05847 2.07298 2.06496 2.68223 2.07216 2.07302 2.08399 2.09207 2.67984 2.07099 2.67786 2.07077 2.07102 2.12919 2.02269 2.12727 1.91272 1.91408 1.92750 1.93153 1.89830 1.87951 2.16129 1.84343 2.27813 1.88233 2.30208 2.09872 2.08616 2.13644 2.06020 2.12005 2.09231 2.07047 1.87841 2.10758 2.29718 2.06409 2.18287 2.03586 2.28257 2.01626 1.98420 1.91271 2.18412 2.18473 1.91674 1.91975 1.96731 1.88710 1.88538 1.88544 1.92749 1.94392 1.91746 1.87592 1.90409 1.89392 1.90781 2.17661 2.19863 2.10758 2.10551 2.06987 2.10544 2.08841 2.08903 2.12775 2.07852 2.07686 2.12897 2.09104 2.06224 2.07581 2.11855 2.08883 1.93170 1.91091 1.95441 1.88556 1.88438 1.89520 2.07128 2.11045 2.10145 2.10726 2.08901 2.08692 2.10572 2.09170 2.08577 -2.63448 0.53736 0.41236 -2.69898 0.02098 3.13403 -3.02022 0.09284 2.80456 0.72789 -1.37510 -0.43166 -2.50833 1.67186 1.67998 -1.43354 -0.44363 2.72604 -2.51226 0.65740 -1.03581 -3.11067 1.06726 1.07728 -0.99758 -3.10283 3.13864 1.06378 -1.04147 0.99997 -1.08308 3.10111 -1.11232 3.08782 0.98882 3.09808 1.01503 -1.08396 -3.12452 0.02962 -0.00823 -3.13727 -3.08072 0.08160 0.09293 -3.02793 0.00046 -3.08237 3.11441 0.03157 0.01259 -3.13477 -3.13981 -0.00399 3.13456 -0.00552 0.00680 -3.13329 -3.10213 0.06203 0.01053 -3.10849 3.09041 -0.07803 -0.02136 3.09338 -0.01258 3.11211 3.13564 -0.02286 -0.00063 3.13933 3.13361 -0.00961 -2.83778 0.28339 0.33444 -2.82758 3.13486 0.00360 -0.03478 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-0.00029 0.00009 -0.00005 -0.00003 0.00005 -0.00001 -0.00004 0.00015 0.00005 -0.00020 -0.00001 0.00007 -0.00006 0.00002 -0.00008 -0.00010 0.00005 0.00006 0.00007 0.00000 0.00007 -0.00007 -0.00001 -0.00008 0.00008 0.00001 -0.00008 0.00007 -0.00353 -0.00334 -0.00302 -0.00283 0.00064 0.00062 0.00010 0.00008 0.00227 0.00225 0.00229 0.00281 0.00279 0.00282 0.00050 0.00052 0.00065 0.00067 0.00101 0.00103 0.00056 0.00060 0.00066 0.00030 0.00034 0.00040 0.00030 0.00034 0.00039 0.00023 0.00019 0.00021 0.00018 0.00014 0.00016 -0.00008 -0.00013 -0.00011 0.00027 0.00027 0.00002 0.00002 -0.00014 -0.00026 0.00017 0.00006 0.00028 -0.00014 0.00001 -0.00041 -0.00029 -0.00005 -0.00029 -0.00005 0.00002 -0.00007 0.00003 -0.00006 0.00019 0.00040 0.00002 0.00023 -0.00042 -0.00045 -0.00023 -0.00026 0.00047 0.00004 0.00020 -0.00024 0.00005 -0.00001 0.00036 0.00029 -0.00116 -0.00105 -0.00122 -0.00111 -0.00029 -0.00012 -0.00023 -0.00006 0.00007 0.00010 0.00001 0.00004 -0.00047 -0.00002 -0.00006 0.00039 0.00022 0.00005 0.00002 -0.00015 0.00022 0.00020 0.00025 0.00023 -0.00001 -0.00001 0.00008 0.00008 -0.00003 -0.00006 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00030 -0.00009 0.00048 0.00010 0.00022 -0.00004 -0.00020 -0.00005 -0.00011 0.00003 -0.00001 0.00007 -0.00003 0.00020 0.00021 0.00006 -0.00008 -0.00010 0.00002 0.00001 0.00004 -0.00006 0.00004 0.00004 0.00004 -0.00002 0.00005 0.00003 0.00004 0.00005 -0.00007 -0.00001 -0.00005 -0.00004 0.00003 0.00005 0.00007 0.00002 -0.00002 -0.00005 -0.00003 0.00009 0.00002 -0.00006 0.00001 0.00001 0.00029 -0.00012 -0.00013 0.00004 -0.00022 0.00000 0.00005 0.00015 -0.00002 0.00020 0.00007 -0.00028 -0.00006 0.00004 0.00001 -0.00017 0.00040 -0.00023 0.00009 -0.00013 0.00005 0.00003 0.00000 -0.00002 0.00005 0.00005 -0.00009 -0.00017 0.00007 0.00011 0.00001 -0.00030 0.00031 0.00013 0.00004 -0.00002 -0.00009 0.00000 -0.00006 0.00015 -0.00003 0.00004 -0.00004 -0.00013 0.00001 -0.00004 -0.00015 0.00019 0.00013 -0.00001 -0.00012 0.00004 -0.00012 0.00008 0.00003 -0.00004 0.00002 0.00011 -0.00006 -0.00004 -0.00002 0.00007 -0.00005 0.00002 -0.00022 0.00003 -0.00014 0.00018 0.00014 0.00000 0.00008 -0.00008 0.00001 -0.00010 0.00010 0.00000 -0.00010 0.00010 -0.00197 -0.00180 -0.00149 -0.00131 -0.00018 0.00015 -0.00069 -0.00037 -0.00105 -0.00074 -0.00078 -0.00054 -0.00023 -0.00028 0.00118 0.00086 0.00124 0.00092 0.00140 0.00108 0.00055 0.00056 0.00063 0.00033 0.00034 0.00041 0.00044 0.00044 0.00051 0.00002 0.00000 -0.00002 0.00009 0.00007 0.00005 -0.00012 -0.00014 -0.00016 0.00065 0.00101 0.00010 0.00045 0.00030 -0.00020 0.00099 0.00050 0.00007 -0.00016 -0.00053 -0.00075 -0.00022 0.00020 -0.00052 -0.00011 -0.00022 -0.00025 0.00017 0.00014 0.00054 0.00080 0.00039 0.00064 -0.00060 -0.00048 -0.00043 -0.00031 0.00027 -0.00008 -0.00021 -0.00056 -0.00001 -0.00011 0.00052 0.00042 -0.00186 -0.00137 -0.00224 -0.00175 -0.00053 -0.00053 -0.00018 -0.00018 0.00051 0.00032 0.00014 -0.00005 -0.00020 0.00015 -0.00001 0.00035 -0.00008 -0.00009 -0.00033 -0.00033 0.00018 0.00036 0.00005 0.00024 -0.00012 -0.00012 -0.00009 -0.00009 0.00006 0.00000 0.00016 0.00010 0.00001 0.00007 0.00001 0.00007 2.39433 2.72589 2.68184 2.80037 2.92228 2.94034 2.91935 2.09159 2.81766 2.61273 2.79278 2.71360 2.65851 2.68983 2.69391 2.78172 2.66354 2.76638 2.69409 2.69872 2.08117 2.61475 2.05867 2.08757 2.08804 2.08772 2.08327 2.08674 2.08881 2.06488 2.65473 2.06643 2.65253 2.05843 2.07301 2.06501 2.68230 2.07218 2.07300 2.08394 2.09204 2.67993 2.07101 2.67780 2.07079 2.07102 2.12949 2.02256 2.12714 1.91276 1.91386 1.92750 1.93158 1.89845 1.87949 2.16149 1.84349 2.27785 1.88227 2.30212 2.09873 2.08599 2.13684 2.05997 2.12014 2.09217 2.07053 1.87844 2.10757 2.29715 2.06414 2.18291 2.03577 2.28239 2.01632 1.98431 1.91272 2.18382 2.18503 1.91688 1.91979 1.96729 1.88700 1.88538 1.88538 1.92764 1.94388 1.91751 1.87587 1.90396 1.89393 1.90777 2.17646 2.19882 2.10771 2.10550 2.06975 2.10548 2.08829 2.08911 2.12778 2.07848 2.07688 2.12907 2.09099 2.06220 2.07579 2.11862 2.08877 1.93171 1.91068 1.95443 1.88541 1.88456 1.89534 2.07128 2.11053 2.10137 2.10726 2.08891 2.08702 2.10572 2.09160 2.08587 -2.63645 0.53556 0.41088 -2.70029 0.02080 3.13418 -3.02091 0.09247 2.80352 0.72715 -1.37588 -0.43220 -2.50856 1.67159 1.68116 -1.43268 -0.44239 2.72696 -2.51087 0.65848 -1.03526 -3.11011 1.06789 1.07762 -0.99724 -3.10242 3.13908 1.06422 -1.04096 0.99999 -1.08308 3.10110 -1.11223 3.08788 0.98887 3.09796 1.01489 -1.08412 -3.12386 0.03063 -0.00813 -3.13682 -3.08042 0.08140 0.09393 -3.02743 0.00053 -3.08253 3.11388 0.03082 0.01237 -3.13457 -3.14033 -0.00409 3.13434 -0.00578 0.00696 -3.13316 -3.10159 0.06283 0.01092 -3.10785 3.08981 -0.07851 -0.02180 3.09307 -0.01231 3.11203 3.13543 -0.02342 -0.00063 3.13922 3.13414 -0.00919 -2.83964 0.28202 0.33220 -2.82933 3.13433 0.00308 -0.03496 3.11697 3.13567 0.04113 0.02388 -3.07065 0.00714 -3.11692 3.09016 -0.03391 0.01816 -3.13376 3.13739 -0.01453 0.00410 3.09938 -3.11075 -0.01548 -0.00527 3.13768 3.13487 -0.00536 0.00236 -3.14126 -3.13751 0.00206 0.00059 -3.13899 3.14082 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000039 0.008166 0.001988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.860173e-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 R45 R46 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 7 6 7 20 7 12 13 24 5 10 11 8 19 15 16 14 21 10 17 18 25 14 26 27 28 29 30 31 32 33 17 34 18 35 36 37 22 38 39 40 41 23 42 23 43 44 1.2672 1.4425 1.4189 1.4818 1.5463 1.556 1.545 1.1068 1.4911 1.3826 1.4779 1.4359 1.4068 1.4233 1.4254 1.472 1.4095 1.464 1.4256 1.4281 1.1013 1.3837 1.0894 1.1047 1.1049 1.1048 1.1024 1.1042 1.1053 1.0927 1.4049 1.0935 1.4037 1.0893 1.097 1.0927 1.4194 1.0965 1.097 1.1028 1.1071 1.4181 1.0959 1.4171 1.0958 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 6 6 7 7 7 7 12 12 13 5 5 10 4 4 8 2 2 15 1 1 2 5 5 14 10 10 17 4 4 9 4 4 14 3 3 3 27 27 28 3 3 3 30 30 31 8 8 11 6 6 17 6 6 18 9 9 15 9 9 16 5 5 22 2 2 2 39 39 40 8 8 23 19 19 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 7 20 20 12 13 24 13 24 24 10 11 11 8 19 19 15 16 16 2 3 3 14 21 21 17 18 18 9 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 17 34 34 18 35 35 15 36 36 16 37 37 22 38 38 39 40 41 40 41 41 23 42 42 23 43 43 22 44 44 121.9937 115.8913 121.8837 109.591 109.6688 110.4377 110.6686 108.7645 107.6878 123.8329 105.6205 130.5273 107.8494 131.8993 120.2476 119.5283 122.4091 118.0408 121.4701 119.8804 118.6293 107.6252 120.7552 131.6185 118.2634 125.069 116.646 130.7815 115.523 113.6863 109.5902 125.141 125.1756 109.8213 109.9938 112.7188 108.1226 108.0245 108.028 110.4369 111.3782 109.8626 107.4822 109.0963 108.5135 109.3094 124.7108 125.972 120.7556 120.637 118.5951 120.6327 119.6571 119.6925 121.9113 119.0907 118.9954 121.9809 119.808 118.1577 118.9351 121.3838 119.681 110.678 109.4869 111.9793 108.0344 107.967 108.5868 118.6756 120.9199 120.4044 120.7369 119.6916 119.5715 120.6486 119.8456 119.5057 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 7 7 20 20 6 6 20 20 6 6 6 7 7 7 12 12 13 13 24 24 7 7 7 13 13 13 24 24 24 7 7 7 12 12 12 24 24 24 10 10 11 11 5 5 11 11 5 5 10 10 4 4 19 19 4 4 8 8 2 2 16 16 2 2 15 15 5 5 21 21 5 5 14 14 17 17 18 18 10 10 18 18 10 10 17 17 4 4 26 26 6 6 34 34 6 6 35 35 5 5 38 38 8 8 42 42 19 19 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 6 6 6 6 7 7 7 7 20 20 20 20 20 20 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 19 19 19 19 15 15 15 15 16 16 16 16 14 14 14 14 21 21 21 21 10 10 10 10 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 15 16 15 16 1 3 1 3 39 40 41 39 40 41 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 19 8 19 9 25 9 25 14 26 14 26 14 21 14 21 22 38 22 38 17 34 17 34 18 35 18 35 11 33 11 33 23 42 23 42 4 25 4 25 15 36 15 36 16 37 16 37 8 33 8 33 9 36 9 36 9 37 9 37 23 43 23 43 22 44 22 44 21 44 21 -150.9448 30.7882 23.6268 -154.6403 1.2019 179.5668 -173.0457 5.3192 160.6896 41.7053 -78.7874 -24.7324 -143.7167 95.7906 96.2556 -82.1359 -25.418 156.1904 -143.9421 37.6664 -59.3475 -178.2285 61.1494 61.7239 -57.1572 -177.7793 179.831 60.95 -59.6721 57.2941 -62.0559 177.6807 -63.7311 176.9188 56.6555 177.5069 58.1569 -62.1065 -179.0215 1.6974 -0.4713 -179.7524 -176.5123 4.6753 5.3247 -173.4877 0.0266 -176.6071 178.4423 1.8086 0.7214 -179.6091 -179.898 -0.2285 179.5972 -0.3165 0.3894 -179.5243 -177.739 3.5542 0.6034 -178.1035 177.0676 -4.4706 -1.2239 177.2378 -0.7207 178.3106 179.6592 -1.3095 -0.0359 179.8704 179.5428 -0.5509 -162.5929 16.2368 19.1619 -162.0084 179.6141 0.2065 -1.9928 178.5996 179.6311 2.3381 1.3604 -175.9326 0.421 -178.5951 177.0532 -1.9628 1.0454 -179.5465 179.7782 -0.8137 0.225 177.5609 -178.2362 -0.9003 -0.2951 179.7826 179.62 -0.3022 0.1321 -179.9804 -179.7748 0.1127 0.0333 -179.8546 179.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:12,13,20,23,22,21,19,17,18,14,11,15,16,10,3,9,8,4,6,5,7,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44O1NCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s1s2s3;s5;;s4s9;s4;s3;s3;s8s11;s6;s6;s9s15;s9s16;s5;s2;s8;s19;s21s22;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280178 0.000000 2.421471 2.527386 0.000000 7.151608 6.585772 8.930416 0.000000 8.560655 8.059276 10.398746 1.485441 0.000000 2.789469 1.442690 3.878874 5.172456 6.637092 0.000000 1.217524 1.417029 1.536432 7.440372 8.899027 2.500602 0.000000 9.214961 8.744378 11.032728 2.356557 1.435707 7.380114 9.558839 0.000000 4.996683 4.252843 6.631022 2.491766 3.893312 2.810457 5.156037 4.825451 0.000000 6.346289 5.722076 8.086604 1.340531 2.526553 4.279683 6.596953 3.656002 1.469318 0.000000 7.126318 6.570715 8.825326 1.490511 2.362893 5.275943 7.389009 2.308044 3.102569 2.547304 0.000000 3.198782 3.296368 1.529423 9.630588 11.065995 4.544286 2.481267 11.850520 7.206292 8.633028 9.733687 0.000000 2.802772 3.733153 1.528337 9.686452 11.135785 4.939746 2.490792 11.661091 7.541093 8.954863 9.447874 2.534198 0.000000 8.380414 7.888725 10.101773 2.335535 2.353929 6.618220 8.679482 1.477029 4.413386 3.629813 1.353364 11.053731 10.655079 0.000000 4.072091 2.469484 4.925786 4.810170 6.197017 1.408710 3.697779 7.087300 2.431349 3.769593 5.181055 5.322895 6.156252 6.515360 0.000000 2.750962 2.471954 4.510375 4.480198 5.933251 1.408579 3.004305 6.565172 2.431301 3.780755 4.444188 5.349726 5.215132 5.746919 2.437153 0.000000 5.006209 3.744205 6.211510 3.593729 4.902850 2.425462 4.871075 5.892282 1.404183 2.484536 4.215286 6.620620 7.345561 5.507794 1.394476 2.801925 0.000000 4.010667 3.744319 5.887716 3.142813 4.568615 2.424101 4.369347 5.258049 1.405374 2.503088 3.274796 6.640563 6.579700 4.580117 2.801450 1.392728 2.423864 0.000000 9.403842 8.929705 11.272349 2.619073 1.382782 7.487676 9.765325 2.448444 4.677560 3.209446 3.730664 11.798251 12.068519 3.668539 6.903448 6.876245 5.538415 5.506462 0.000000 3.634672 1.483915 2.906790 7.353470 8.808597 2.487171 2.531462 9.475293 5.077721 6.503343 7.312249 3.495439 4.287480 8.604094 2.897483 3.722664 4.256066 4.851127 9.670086 0.000000 10.558880 10.127153 12.409516 3.674439 2.451238 8.758606 10.931737 1.383484 6.164223 4.914620 3.662011 13.222695 13.014662 2.607274 8.432492 7.933534 7.201038 6.614809 2.847842 10.847586 0.000000 10.738610 10.302217 12.639378 3.843017 2.397671 8.862579 11.127959 2.782081 6.057310 4.595308 4.684182 13.193869 13.396684 4.235589 8.291804 8.203764 6.925507 6.822235 1.410123 11.033232 2.439999 0.000000 11.251362 10.830276 13.150011 4.244657 2.784358 9.415032 11.646320 2.396586 6.676372 5.281329 4.657481 13.838648 13.822995 3.831628 8.956698 8.657862 7.636888 7.287841 2.440546 11.556241 1.409520 1.393102 0.000000 3.276090 2.654026 1.121598 9.146803 10.630408 4.087271 2.195780 11.204430 6.888187 8.355985 8.951687 2.174519 2.162812 10.209825 5.018088 4.867991 6.356837 6.238037 11.556205 2.484661 12.585045 12.915288 13.377209 0.000000 6.852144 6.253876 8.584390 2.117558 2.794435 4.832148 7.112395 4.145614 2.167739 1.094806 3.522598 8.958548 9.520202 4.443277 4.139643 4.488762 2.805398 3.297973 2.977337 7.004705 5.241102 4.379939 5.318289 8.906714 0.000000 6.356143 5.755130 7.947378 2.250192 3.389821 4.559840 6.558709 3.360108 2.900558 2.886951 1.076462 8.943849 8.534998 2.187617 4.650731 3.717492 3.930106 2.772108 4.728630 6.484991 4.686073 5.745498 5.728270 8.025819 3.968289 0.000000 3.039690 3.737189 2.184032 9.643421 11.037496 4.777604 2.734693 11.871967 7.241659 8.611965 9.833595 1.099608 2.799442 11.148450 5.585629 5.406351 6.772456 6.624743 11.703250 4.258690 13.223791 13.090685 13.780512 3.102326 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4.449137 5.782092 8.739836 1.780064 0.000000 4.212987 2.156259 3.451909 7.933550 9.232911 2.932754 3.123236 10.291824 5.359559 6.701482 8.461420 3.367149 4.991279 9.835613 2.914082 4.331928 4.274939 5.336582 9.694487 1.107073 11.627879 11.105781 11.988734 3.315296 6.855511 7.987268 3.978986 4.139455 2.519515 5.456520 5.442522 5.529992 10.585811 2.259007 4.825604 4.717697 6.354814 9.103535 1.782767 1.794454 0.000000 11.330784 11.217020 13.370764 4.549550 3.471967 9.829906 11.852954 2.185243 7.128662 5.871637 4.246125 14.201447 13.893014 2.954669 9.575718 8.840188 8.327557 7.474345 3.961319 12.111200 1.095920 3.456587 2.187504 13.658741 6.170529 5.153656 14.068047 15.271236 14.042736 13.723941 13.498528 14.988105 2.956680 10.469065 9.257634 8.394019 6.827983 5.057676 13.029688 11.682500 12.465649 0.000000 11.707670 11.048997 13.468835 4.807813 3.427915 9.622308 11.973475 3.912650 6.780779 5.340261 5.770075 13.900464 14.379233 5.359678 8.807832 9.150150 7.406684 7.810334 2.180882 11.622668 3.450912 1.095807 2.177505 13.749103 4.802140 6.840796 13.764657 14.988775 13.438676 14.242373 14.278458 15.429784 6.165494 9.370018 9.947603 6.931848 7.692908 2.505140 12.687903 11.186258 11.605151 4.354913 0.000000 12.537030 12.161243 14.483396 5.385846 3.920144 10.722126 12.952388 3.428255 7.847038 6.406793 5.746618 15.114610 15.200257 4.789170 10.161854 9.968676 8.788402 8.566258 3.452512 12.900499 2.181515 2.176898 1.095934 14.774092 6.263147 6.808765 14.963950 16.207535 14.797445 15.031130 14.946149 16.287014 5.196738 10.894579 10.583959 8.551523 8.153263 4.349221 13.909934 12.448258 13.062657 2.518170 2.497613 0.000000 0.9472707 0.0797273 0.0753605 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 12614 LenP2D= 39379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.77D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -941.092618444914 -941.102506394696 -0.009887949781 -941.358041739395 -0.255535344700 -941.391180408509 -0.033138669114 -941.515394513782 -0.124214105273 -941.517317749059 -0.001923235277 -941.518421385345 -0.001103636287 -941.518739707629 -0.000318322283 -941.518758835806 -0.000019128177 -941.518794838770 -0.000036002964 -941.518793724267 0.000001114503 -941.518795426245 -0.000001701978 -941.518795482842 -0.000000056596 -941.518795538026 -0.000000055185 -941.518795543108 -0.000000005081 -941.518795543250 -0.000000000142 -941.518795543253 -0.000000000004 -941.518795543239 0.000000000015 -941.518795543 18 9.376174865686e+02 -5.576863710746e+03 2.003755452454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05654367e+00 -1.18464940e+00 6.47762680e-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 44 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016418199 0.063356243 -0.027182478 0.003770731 -0.013791738 0.005578035 -0.001889058 -0.010774444 -0.005576592 -0.028116156 -0.007305761 -0.023918594 0.008928475 -0.007152266 -0.011899419 0.015272940 0.000257329 -0.004863249 0.010198607 -0.057013447 0.021587943 0.018623406 -0.001556775 0.000503428 -0.010805589 0.002670089 0.002588976 0.020887338 0.006433013 0.017997358 0.019078107 0.007208609 0.015846292 0.005278927 0.003350298 0.006624985 0.001113398 0.006505684 -0.005332241 -0.021626192 0.003627666 0.001852482 0.003905267 -0.002972060 0.002051443 0.004588364 0.004105231 -0.010894338 0.000094993 -0.000006631 0.007114237 -0.002138138 0.001118354 -0.007189918 -0.002655001 0.004346753 0.007440027 0.000905357 -0.001737874 -0.001182948 -0.010934106 -0.000748854 -0.003186298 -0.000206121 0.007035231 0.012863440 -0.011704524 -0.002975214 -0.007628412 0.001166310 0.012280618 -0.000593498 -0.004570049 -0.000999310 0.003746422 0.007881767 -0.004608968 -0.005566952 -0.002074153 0.003478390 -0.001572005 0.005717184 -0.002192500 -0.000655771 -0.002100200 -0.002652057 0.005963310 -0.001218954 0.001466836 0.001688636 -0.002394499 -0.003368141 -0.004396681 0.006889236 -0.002319542 0.000921498 -0.000115009 -0.006437335 -0.010991365 0.003415549 -0.002656198 0.002787579 -0.001395462 -0.001912811 0.002520433 -0.002346257 -0.001020328 0.003456067 -0.001659749 0.001532222 -0.001248734 0.002556827 0.002743722 0.005368334 -0.005179992 0.000908114 0.003740362 -0.000988590 0.002785938 -0.000089202 0.001628814 -0.001538904 0.002979611 -0.003097810 -0.002324683 -0.004887484 -0.003335264 0.002087304 0.003198943 -0.004932525 0.000768198 0.000436340 0.063356243 0.010877270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.534748080166 -941.534830534901 -0.000082454735 -941.534827546481 0.000002988420 -941.534965802484 -0.000138256003 -941.534965949173 -0.000000146689 -941.534966180108 -0.000000230935 -941.534966261623 -0.000000081515 -941.534966307238 -0.000000045615 -941.534966308487 -0.000000001249 -941.534966308702 -0.000000000215 -941.534966308721 -0.000000000019 -941.534966309 11 9.366304467744e+02 -5.529704993075e+03 1.980652436583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.739587 -14.056158 -10.006733 -9.959664 -9.947195 -9.925217 -9.922267 -9.917385 -9.915856 -9.915306 -9.914957 -9.909828 -9.906592 -9.901859 -9.901539 -9.901374 -9.901208 -9.899347 -9.899070 -9.898795 -9.898486 -9.897056 -9.884498 -0.955315 -0.872728 -0.797905 -0.783412 -0.740458 -0.732830 -0.711746 -0.686857 -0.680723 -0.659758 -0.647758 -0.638867 -0.622369 -0.600543 -0.566679 -0.558614 -0.543195 -0.533549 -0.506812 -0.502531 -0.488524 -0.466845 -0.458491 -0.449165 -0.430093 -0.422478 -0.414967 -0.408740 -0.405344 -0.397573 -0.392214 -0.382726 -0.378131 -0.372099 -0.366159 -0.363865 -0.357913 -0.350311 -0.346392 -0.344523 -0.340592 -0.338310 -0.326753 -0.318705 -0.313720 -0.305867 -0.304208 -0.299232 -0.298550 -0.287879 -0.283729 -0.267287 -0.241259 -0.234579 -0.216648 -0.204508 -0.190929 -0.180411 -0.100592 -0.046646 -0.042735 -0.035260 -0.008926 0.008554 0.056382 0.063449 0.068196 0.080494 0.091919 0.094708 0.099175 0.104708 0.106366 0.109713 0.118162 0.122178 0.129931 0.131493 0.134669 0.137131 0.144352 0.148745 0.150907 0.154999 0.164194 0.166595 0.171795 0.175483 0.179755 0.183284 0.189709 0.198160 0.203955 0.206565 0.208335 0.211954 0.220897 0.223566 0.237236 0.240074 0.245202 0.247854 0.249963 0.260939 0.263593 0.273804 0.279206 0.282402 0.284105 0.295425 0.304063 0.306762 0.312785 0.318294 0.324432 0.328592 0.329029 0.333266 0.337337 0.341149 0.348142 0.350809 0.354198 0.359126 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85918 0.97199 0.86662 1.28104 1.02870 1.07023 0.40289 0.30955 0.33205 1.15921 0.83101 0.81875 0.74030 0.95400 1.07073 1.04478 0.10729 0.27179 0.22488 1.17432 0.81409 0.72358 0.59198 0.83960 0.90437 0.87576 0.09647 0.13438 0.03379 1.17440 0.81378 0.75404 0.44891 0.91078 0.77396 0.90378 -0.11299 0.19888 -0.19948 1.17434 0.81374 0.75126 0.47027 0.89635 0.78694 0.92412 -0.03410 0.21537 -0.09748 1.17440 0.81406 0.76219 0.35284 0.80451 0.81774 0.93885 -0.10105 0.19357 -0.17593 1.17460 0.81400 0.78963 0.28425 0.90453 0.77507 0.77825 0.05822 0.11247 0.09917 1.17436 0.81383 0.75508 0.43460 0.92863 0.78083 0.89785 -0.13802 0.21027 -0.18844 1.17436 0.81391 0.75536 0.41953 0.90961 0.78501 0.91113 -0.12923 0.16496 -0.29571 1.17439 0.81383 0.75056 0.61256 0.91825 0.73767 0.94488 0.02058 0.25650 0.19329 1.17438 0.81401 0.75003 0.56199 0.93869 0.78275 0.88797 0.10791 0.25589 0.10913 1.17426 0.81433 0.72534 0.69968 0.90782 0.90795 0.88532 0.20449 0.19931 0.17095 1.17425 0.81431 0.72470 0.70389 0.90722 0.93367 0.86387 0.19441 0.24030 0.13562 1.17442 0.81401 0.75350 0.56484 0.91043 0.75426 0.92981 0.13073 0.24530 0.16895 1.17433 0.81402 0.74594 0.56691 0.92770 0.79678 0.90778 0.06123 0.26311 0.12053 1.17436 0.81398 0.75279 0.55527 0.92275 0.76954 0.92803 0.04452 0.22074 0.16350 1.17439 0.81397 0.75022 0.57858 0.92217 0.76393 0.92278 0.11573 0.23533 0.16005 1.17438 0.81393 0.75153 0.57794 0.92696 0.76761 0.91757 0.06553 0.23769 0.12952 1.17437 0.81403 0.75052 0.55108 0.91998 0.76637 0.93043 0.09175 0.23980 0.14460 1.17423 0.81436 0.73319 0.72088 0.94373 0.87964 0.87038 0.21193 0.17163 0.14792 1.17437 0.81405 0.75002 0.56010 0.92140 0.76666 0.92793 0.07552 0.24731 0.19004 1.17441 0.81415 0.75352 0.52335 0.90844 0.76841 0.92529 0.01823 0.25257 0.11281 1.17442 0.81416 0.75517 0.52323 0.93362 0.76245 0.90406 0.15401 0.24449 -0.02775 0.51710 0.27707 0.51663 0.26486 0.51631 0.24944 0.50829 0.25290 0.51021 0.26629 0.51402 0.26046 0.50676 0.24854 0.51044 0.26865 0.51090 0.28465 0.51423 0.23764 0.51824 0.24099 0.50912 0.20055 0.51618 0.25344 0.51752 0.24973 0.51740 0.25291 0.51466 0.24369 0.51045 0.23585 0.51156 0.25581 0.51616 0.24022 0.51625 0.26096 0.51626 0.26061 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 44 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.254760 -0.222749 -0.188352 0.333958 0.099195 0.418817 0.209807 0.331007 0.491079 -0.422503 -0.382747 -0.689439 -0.692252 -0.446259 -0.378323 -0.345490 -0.437150 -0.362661 -0.382919 -0.667883 -0.427399 -0.251165 -0.237865 0.205830 0.218509 0.234244 0.238813 0.223505 0.225518 0.244707 0.220913 0.204449 0.248127 0.240772 0.290331 0.230377 0.232747 0.229689 0.241652 0.253700 0.232633 0.243616 0.222789 0.223134 0.00000 1.43883914e+00 -1.04700489e+00 1.07534061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6572 -2.6612 2.7332 5.2847 -111.0023 -143.1911 -124.8334 -12.9558 10.1042 1.3749 15.3400 -16.8489 1.5089 -12.9558 10.1042 1.3749 65.2555 22.7812 52.7918 12.7732 -30.3909 48.1775 -49.6561 -1.5557 21.1595 -6.0920 -15152.4327 -421.7994 -1303.9352 -162.9408 360.6542 154.6619 64.4552 237.3358 82.2682 -3060.5261 -2921.8732 -320.3036 88.1132 78.7161 13.9410 0 -941.5349663 7.314E-9 5.427E-5 11.4048995,-12.5267306,1.1218311,-9.632313,7.51222,1.0221803 C01 [X(C21H21N1O1)] 1.4388391 -1.0470049 1.0753406 @ 0.000120809 -0.000111975 0.000095518 -0.000167238 -0.000117714 0.000167141 0.000139106 -0.000030087 -0.000025743 -0.000104471 0.000070540 -0.000026111 0.000021904 -0.000024777 0.000015585 0.000182467 -0.000002991 -0.000062282 -0.000040236 0.000204110 -0.000262152 -0.000012940 -0.000026736 0.000009597 -0.000009826 0.000032356 -0.000030707 0.000038126 -0.000071138 0.000026954 -0.000014556 -0.000025712 0.000003532 -0.000029561 0.000000185 -0.000015835 -0.000065777 -0.000008829 0.000066159 0.000038529 0.000026956 0.000005716 -0.000080309 -0.000034850 0.000022166 -0.000120513 0.000032067 -0.000063809 0.000061800 -0.000006467 0.000010784 0.000024382 -0.000018681 0.000042645 0.000035295 0.000007109 -0.000018635 0.000007798 0.000005335 0.000074035 0.000053034 -0.000002603 -0.000036081 -0.000039281 0.000000385 -0.000023263 -0.000000466 0.000008834 0.000049440 -0.000008169 0.000043362 -0.000032256 -0.000016926 0.000005887 0.000011771 0.000059999 0.000019514 0.000023801 0.000003826 0.000019327 0.000005653 0.000023060 0.000005290 0.000002676 0.000004719 -0.000005320 0.000000641 0.000006938 0.000023388 -0.000012646 -0.000009743 -0.000011399 -0.000003312 0.000027251 0.000007807 -0.000001269 -0.000030623 -0.000013355 -0.000025795 0.000011153 0.000010257 0.000014297 -0.000002666 -0.000000098 0.000021634 -0.000008201 0.000000119 0.000013416 -0.000030069 -0.000009138 -0.000034009 -0.000000847 0.000001773 0.000023338 -0.000037711 -0.000022321 0.000002964 -0.000011359 0.000023297 -0.000022883 -0.000002594 0.000005786 -0.000006674 -0.000021109 -0.000004103 -0.000004198 0.000012037 -0.000001667 0.000015414 -0.000007042 -0.000003725 -0.000017217 282.2307999999998 AuxInfo=1/0/N:12,13,20,23,22,21,19,17,18,14,11,15,16,10,3,9,8,4,6,5,7,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44O1NCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s1s2s3;s5;;s4s9;s4;s3;s3;s8s11;s6;s6;s9s15;s9s16;s5;s2;s8;s19;s21s22;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000207599 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:12,13,20,23,22,21,19,17,18,14,11,15,16,10,3,9,8,4,6,5,7,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44O1NCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s1s2s3;s5;;s4s9;s4;s3;s3;s8s11;s6;s6;s9s15;s9s16;s5;s2;s8;s19;s21s22;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3592.inp" -scrdir="/scratch/" chk=000207599-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 000207599 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000073 0.088153 0.026045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.8871454837 272 636 272 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 44 44 44 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 0 282.2307999999998 AuxInfo=1/0/N:12,13,20,23,22,21,19,17,18,14,11,15,16,10,3,9,8,4,6,5,7,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44O1NCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s1s2s3;s5;;s4s9;s4;s3;s3;s8s11;s6;s6;s9s15;s9s16;s5;s2;s8;s19;s21s22;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344439 0.000000 2.439076 2.550844 0.000000 7.269658 6.813153 9.120162 0.000000 8.709420 8.243761 10.577339 1.491099 0.000000 2.848414 1.442527 3.899991 5.386618 6.806677 0.000000 1.267185 1.418911 1.546283 7.599658 9.054079 2.502621 0.000000 9.349637 9.099750 11.322253 2.365982 1.435937 7.693811 9.798424 0.000000 5.140075 4.327778 6.735920 2.588203 3.942901 2.886415 5.248522 4.950321 0.000000 6.510109 5.789155 8.194559 1.382581 2.535853 4.348663 6.697038 3.690757 1.463954 0.000000 7.188054 7.032592 9.146049 1.477880 2.365215 5.693620 7.643863 2.329891 3.300804 2.598299 0.000000 3.315626 3.278897 1.555981 9.835931 11.236042 4.571219 2.534866 12.104079 7.353949 8.787288 10.044162 0.000000 2.777273 3.811069 1.544957 9.871124 11.342396 4.996125 2.527060 11.942482 7.670282 9.095658 9.697921 2.550482 0.000000 8.481292 8.411767 10.488727 2.338813 2.347058 7.077127 8.990905 1.471992 4.617645 3.689117 1.383699 11.403046 10.978338 0.000000 4.178076 2.475972 4.987634 5.033637 6.319028 1.423293 3.738031 7.395591 2.474567 3.787889 5.680758 5.387464 6.243776 7.031943 0.000000 2.798112 2.513349 4.545908 4.603791 6.076717 1.425448 3.026495 6.776562 2.476532 3.844822 4.635532 5.419808 5.284920 5.998003 2.442370 0.000000 5.126471 3.768143 6.284943 3.799447 4.990738 2.458541 4.926649 6.145427 1.425639 2.480356 4.663762 6.716202 7.442690 5.949853 1.404860 2.812299 0.000000 4.089533 3.790806 5.941876 3.211067 4.682092 2.457900 4.414160 5.388287 1.428093 2.566135 3.317841 6.743597 6.663030 4.688474 2.810302 1.403689 2.428589 0.000000 9.597231 8.971639 11.375292 2.646583 1.406839 7.534002 9.869196 2.465024 4.660462 3.202170 3.755498 11.891548 12.251147 3.683031 6.825351 6.996618 5.430924 5.644830 0.000000 3.694435 1.481842 2.946663 7.647335 9.018856 2.478623 2.535811 9.968094 5.119466 6.520416 8.003063 3.363910 4.417060 9.378927 2.841799 3.777260 4.223193 4.895058 9.622383 0.000000 10.731250 10.492175 12.724399 3.708352 2.473601 9.078106 11.197088 1.409526 6.292734 4.961274 3.712128 13.483544 13.339062 2.628606 8.719749 8.178576 7.426309 6.786106 2.865412 11.336471 0.000000 10.950663 10.383861 12.775634 3.882798 2.434342 8.944518 11.262308 2.816906 6.064793 4.602904 4.729677 13.297696 13.620308 4.265587 8.242430 8.362423 6.845734 6.990288 1.419373 11.036560 2.463317 0.000000 11.459498 11.066366 13.390260 4.291465 2.824322 9.627745 11.860728 2.432306 6.754782 5.319039 4.713106 14.028879 14.116784 3.861044 9.083236 8.877150 7.717224 7.475534 2.465495 11.814255 1.418111 1.417063 0.000000 3.271084 2.721709 1.106848 9.393308 10.855838 4.134808 2.193485 11.604759 6.995264 8.455453 9.417395 2.180413 2.156646 10.764237 5.115577 4.903761 6.452485 6.284167 11.652734 2.656624 13.011546 13.058238 13.678292 0.000000 7.186702 6.269494 8.731169 2.106294 2.699943 4.861521 7.275672 4.070631 2.156700 1.101286 3.522195 9.174640 9.747072 4.416625 4.011714 4.620560 2.612657 3.472977 2.844096 6.832652 5.159825 4.251916 5.220037 8.974861 0.000000 6.417147 6.384419 8.363545 2.285665 3.419344 5.141419 6.896722 3.381356 3.217474 3.007752 1.089383 9.364882 8.824666 2.199575 5.369227 3.967146 4.577737 2.812340 4.784520 7.421587 4.730118 5.810561 5.788816 8.619988 4.064865 0.000000 3.150652 3.674113 2.192506 9.774149 11.142352 4.763803 2.767000 11.998456 7.367154 8.755645 9.986945 1.104679 2.806460 11.318800 5.603398 5.452663 6.831826 6.713002 11.784339 4.067837 13.356041 13.168736 13.890949 3.095998 9.144584 9.339793 0.000000 4.258129 4.259274 2.194905 10.913592 12.321638 5.609994 3.498226 13.179199 8.427186 9.867245 11.093913 1.104922 2.772275 12.451509 6.407238 6.460032 7.760991 7.805504 12.980875 4.145083 14.563715 14.389500 15.120245 2.522493 10.249878 10.385210 1.788992 0.000000 3.772623 3.078692 2.229219 9.577902 10.935347 4.304655 2.825538 11.901461 7.025297 8.433221 9.934499 1.104781 3.530238 11.309920 4.854155 5.377264 6.205774 6.622219 11.487117 2.815763 13.264626 12.898628 13.716255 2.554959 8.705393 9.338589 1.787768 1.788005 0.000000 2.545778 4.158589 2.188962 9.789357 11.231497 5.169564 2.750625 11.807973 7.673383 9.054591 9.605274 2.828646 1.102392 10.854478 6.440339 5.295571 7.551517 6.609545 12.137633 4.991999 13.183128 13.483469 13.960582 3.080791 9.717155 8.758171 2.635286 3.160704 3.852929 0.000000 2.927946 3.986267 2.202269 9.636434 11.119997 5.044991 2.804443 11.614022 7.580759 8.974816 9.318999 3.521337 1.104239 10.557782 6.373713 5.134803 7.492602 6.475717 12.118247 4.681164 13.008238 13.464092 13.868816 2.498155 9.714471 8.378500 3.832025 3.781689 4.395797 1.779323 0.000000 3.854625 4.677130 2.183821 10.945323 12.418073 5.957888 3.490562 13.032789 8.702091 10.140419 10.784937 2.763304 1.105330 12.068063 7.135808 6.348005 8.391951 7.736485 13.308153 5.030463 14.431764 14.685547 15.201396 2.502034 10.760616 9.906135 3.122650 2.524777 3.782611 1.798418 1.793381 0.000000 8.942183 9.034980 10.976825 3.396751 3.395993 7.767377 9.513696 2.278687 5.509851 4.712435 2.210135 11.980105 11.340343 1.092662 7.861332 6.596716 6.867331 5.380165 4.674299 10.050796 3.034423 5.073814 4.415385 11.246379 5.490350 2.653274 11.895994 13.003463 11.966413 11.207735 10.835929 12.422921 0.000000 4.710430 2.710624 5.037190 5.939993 7.137586 2.192670 4.037324 8.288895 3.449996 4.634391 6.686944 5.208680 6.442437 8.016458 1.093515 3.443866 2.154053 3.903357 7.498611 2.517588 9.573545 8.899478 9.834802 5.058231 4.659299 6.419917 5.526485 6.155147 4.486132 6.723268 6.691618 7.219916 8.874028 0.000000 2.209891 2.752257 4.204735 5.291907 6.762826 2.180614 2.752560 7.297065 3.455755 4.724189 5.060954 5.245717 4.646823 6.357005 3.432947 1.089296 3.901003 2.161413 7.784638 4.155435 8.693262 9.107475 9.505449 4.651288 5.580759 4.240348 5.226499 6.231309 5.426113 4.585802 4.380539 5.740441 6.807268 4.352992 0.000000 6.139019 4.636018 7.142134 4.025135 4.964962 3.444255 5.862233 6.249862 2.180939 2.672755 5.126876 7.439947 8.382675 6.296909 2.161256 3.909154 1.096971 3.428070 5.131052 4.840442 7.421702 6.505736 7.519894 7.257377 2.346705 5.235745 7.574843 8.457630 6.808914 8.513721 8.482532 9.290451 7.285973 2.460017 4.997724 0.000000 4.514463 4.658377 6.580349 2.988978 4.410261 3.434123 5.062659 4.861841 2.187456 2.823845 2.687665 7.462813 7.096601 3.981654 3.901901 2.147570 3.427595 1.092731 5.539439 5.858834 6.248266 6.786762 7.084866 6.979099 3.861825 2.056280 7.355311 8.510335 7.457697 6.950652 6.811115 8.193856 4.555486 4.994768 2.459032 4.344881 0.000000 9.379308 8.592946 11.032422 2.978749 2.188224 7.181041 9.560348 3.468991 4.404315 3.037329 4.325596 11.432164 12.009742 4.534381 6.316405 6.833725 4.920187 5.567425 1.096540 9.139654 3.961806 2.181373 3.453923 11.302386 2.330508 5.255216 11.334491 12.514092 10.946969 11.914952 11.962606 13.038975 5.581091 6.874617 7.714403 4.452418 5.660525 0.000000 3.928455 2.132438 2.484171 8.618910 10.017189 3.390714 2.667614 10.910636 6.125819 7.542295 8.872028 2.964407 3.902953 10.241810 3.923629 4.549629 5.297291 5.770108 10.668801 1.096997 12.291653 12.080834 12.821016 1.863463 7.899439 8.212705 3.882961 3.517372 2.563562 4.656845 4.186837 4.331945 10.851369 3.598381 4.719547 5.926329 6.664751 10.212740 0.000000 4.427894 2.121867 3.885842 7.279741 8.615847 2.626594 3.362683 9.559773 4.857705 6.176907 7.652930 4.445389 5.266443 9.000908 2.691371 3.865953 3.922653 4.795134 9.207895 1.102800 10.907594 10.602669 11.372342 3.437901 6.465346 7.106531 5.163981 5.175810 3.891239 5.896266 5.357753 5.891335 9.679162 2.357234 4.384078 4.449137 5.782093 8.739836 1.780065 0.000000 4.212986 2.156259 3.451909 7.933550 9.232911 2.932753 3.123236 10.291824 5.359558 6.701482 8.461419 3.367149 4.991279 9.835612 2.914082 4.331927 4.274939 5.336582 9.694486 1.107072 11.627878 11.105780 11.988733 3.315296 6.855510 7.987268 3.978986 4.139456 2.519515 5.456520 5.442522 5.529992 10.585811 2.259006 4.825603 4.717696 6.354813 9.103535 1.782766 1.794454 0.000000 11.330784 11.217019 13.370764 4.549549 3.471966 9.829906 11.852954 2.185243 7.128662 5.871636 4.246125 14.201446 13.893014 2.954668 9.575717 8.840187 8.327557 7.474344 3.961319 12.111200 1.095919 3.456587 2.187504 13.658740 6.170528 5.153656 14.068047 15.271236 14.042735 13.723941 13.498528 14.988105 2.956679 10.469065 9.257634 8.394019 6.827982 5.057676 13.029688 11.682500 12.465648 0.000000 11.707670 11.048996 13.468835 4.807813 3.427915 9.622307 11.973475 3.912649 6.780779 5.340260 5.770076 13.900464 14.379232 5.359678 8.807832 9.150150 7.406684 7.810333 2.180882 11.622668 3.450912 1.095806 2.177505 13.749103 4.802139 6.840796 13.764657 14.988775 13.438676 14.242373 14.278458 15.429783 6.165494 9.370018 9.947603 6.931848 7.692908 2.505139 12.687904 11.186258 11.605150 4.354913 0.000000 12.537031 12.161243 14.483396 5.385846 3.920145 10.722126 12.952389 3.428255 7.847038 6.406793 5.746618 15.114610 15.200257 4.789171 10.161854 9.968676 8.788402 8.566258 3.452512 12.900500 2.181515 2.176898 1.095935 14.774092 6.263146 6.808765 14.963951 16.207535 14.797445 15.031130 14.946150 16.287014 5.196738 10.894580 10.583960 8.551523 8.153263 4.349220 13.909935 12.448258 13.062656 2.518170 2.497613 0.000000 C21H21NO 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 0 282.2307999999998 AuxInfo=1/0/N:12,13,20,23,22,21,19,17,18,14,11,15,16,10,3,9,8,4,6,5,7,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44O1NCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s1s2s3;s5;;s4s9;s4;s3;s3;s8s11;s6;s6;s9s15;s9s16;s5;s2;s8;s19;s21s22;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9472706 0.0797273 0.0753605 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= 16290 NPrTT= 83167 LenC2= 12614 LenP2D= 39379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.77D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -941.115282466721 -941.047964328939 0.067318137782 -941.345887162092 -0.297922833152 -941.436466342896 -0.090579180805 -941.531208736807 -0.094742393910 -941.534152140838 -0.002943404032 -941.534814801952 -0.000662661114 -941.535002336224 -0.000187534272 -941.535010649309 -0.000008313084 -941.534972833162 0.000037816147 -941.534971110678 0.000001722484 -941.534973425465 -0.000002314787 -941.534973410710 0.000000014755 -941.534973480607 -0.000000069897 -941.534973484788 -0.000000004180 -941.534973484889 -0.000000000101 -941.534973484897 -0.000000000009 -941.534973484945 -0.000000000048 -941.534973485 18 9.366304589330e+02 -5.529704988674e+03 1.980652410772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448926. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 2.30D+03 4.14D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 4.55D+02 3.48D+00. 132 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.30D+00 1.13D-01. 132 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.34D-03 2.37D-03. 82 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.78D-07 3.68D-05. 11 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.67D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.87D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 623 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.795 16.812 229.759 -9.698 9.424 124.133 1046.264 86.111 513.119 -19.910 19.225 212.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4017.800S 2017-11-13T13:35:19.000+01:00 -18.73959 -14.05616 -10.00674 -9.95966 -9.94719 -9.92521 -9.92226 -9.91738 -9.91585 -9.91531 -9.91495 -9.90983 -9.90659 -9.90186 -9.90154 -9.90137 -9.90121 -9.89934 -9.89907 -9.89880 -9.89849 -9.89706 -9.88450 -0.95532 -0.87273 -0.79791 -0.78341 -0.74046 -0.73283 -0.71175 -0.68686 -0.68072 -0.65976 -0.64776 -0.63887 -0.62237 -0.60054 -0.56668 -0.55861 -0.54320 -0.53355 -0.50681 -0.50253 -0.48852 -0.46685 -0.45849 -0.44917 -0.43009 -0.42248 -0.41497 -0.40874 -0.40534 -0.39757 -0.39221 -0.38272 -0.37813 -0.37210 -0.36616 -0.36386 -0.35791 -0.35031 -0.34639 -0.34452 -0.34059 -0.33831 -0.32675 -0.31870 -0.31372 -0.30587 -0.30421 -0.29923 -0.29855 -0.28788 -0.28373 -0.26729 -0.24126 -0.23458 -0.21665 -0.20451 -0.19093 -0.18042 -0.10059 -0.04665 -0.04274 -0.03526 -0.00892 0.00855 0.05639 0.06345 0.06821 0.08049 0.09193 0.09471 0.09918 0.10472 0.10637 0.10972 0.11816 0.12218 0.12994 0.13149 0.13467 0.13714 0.14435 0.14875 0.15093 0.15501 0.16422 0.16660 0.17179 0.17549 0.17979 0.18329 0.18971 0.19816 0.20396 0.20658 0.20835 0.21196 0.22092 0.22357 0.23724 0.24011 0.24520 0.24787 0.24997 0.26095 0.26362 0.27380 0.27923 0.28240 0.28413 0.29542 0.30408 0.30676 0.31278 0.31830 0.32443 0.32861 0.32904 0.33328 0.33734 0.34117 0.34815 0.35080 0.35423 0.35913 0.36382 0.36531 0.36964 0.37238 0.37385 0.37462 0.38237 0.38919 0.39099 0.39642 0.39870 0.40669 0.41082 0.41639 0.41815 0.42463 0.42714 0.42948 0.43321 0.43855 0.44569 0.45107 0.45926 0.46388 0.46770 0.47243 0.49237 0.50622 0.51011 0.52446 0.53049 0.54306 0.54814 0.54923 0.56669 0.57480 0.58749 0.60959 0.61321 0.61664 0.62569 0.64077 0.65266 0.65569 0.66563 0.68031 0.69969 0.70702 0.71524 0.74030 0.75365 0.76469 0.77024 0.79862 0.80891 0.82917 0.86951 0.88062 0.88562 0.91395 0.92290 0.93160 0.93944 0.94331 0.95740 0.96565 0.97127 0.99555 1.00269 1.00793 1.01701 1.02261 1.03728 1.04421 1.04647 1.06169 1.06982 1.07514 1.10027 1.11240 1.12229 1.13813 1.15532 1.15666 1.18187 1.18896 1.19258 1.20482 1.22306 1.24861 1.27573 1.29535 1.30626 1.30927 1.34340 1.37069 1.39778 1.42894 1.46962 1.47620 1.53110 1.70001 22.26789 22.41146 22.43353 22.49454 22.53334 22.53760 22.56974 22.57140 22.57481 22.59165 22.60695 22.63489 22.65411 22.66009 22.69231 22.72758 22.73557 22.74686 22.78459 22.78913 22.81184 31.52617 41.55862 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 44 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.254715 -0.222939 -0.188413 0.334038 0.098989 0.418934 0.209690 0.331196 0.491011 -0.422339 -0.382882 -0.689304 -0.692195 -0.446345 -0.378462 -0.345436 -0.437099 -0.362672 -0.382819 -0.667530 -0.427414 -0.251111 -0.237946 0.205833 0.218489 0.234268 0.238787 0.223461 0.225489 0.244696 0.220897 0.204446 0.248136 0.240804 0.290344 0.230377 0.232750 0.229664 0.241583 0.253629 0.232573 0.243595 0.222772 0.223168 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 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.254715 -0.222939 0.017420 0.334038 0.098989 0.418934 0.209690 0.331196 0.491011 -0.203850 -0.148613 -0.001567 -0.022155 -0.198209 -0.137658 -0.055093 -0.206722 -0.129922 -0.153155 0.060254 -0.183819 -0.028339 -0.014778 0.00000 -1.42932595e+00 -1.25978319e+00 8.32724851e-01 5.64795448e+02 1.68118015e+01 2.29758836e+02 -9.69811082e+00 9.42381785e+00 1.24132572e+02 -5.5218 -1.0569 -0.0010 -0.0006 0.0008 3.4119 17.5979 23.4466 31.3031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4704 23.4418 31.2927 38.4867 70.0000 71.0309 92.1249 132.5521 156.3449 168.6300 181.1684 201.0175 207.7158 217.9671 234.9855 246.5208 257.0567 304.9704 321.7291 338.5340 380.8600 394.4171 400.7021 410.6420 429.0329 438.6698 442.7227 523.6158 535.7603 563.6450 567.3172 594.1087 619.8083 638.2638 656.2801 698.9181 706.5521 715.7765 729.9318 751.4223 760.9723 789.9014 796.7712 802.8687 819.0480 832.8178 844.7665 853.0587 878.5559 896.5217 911.9206 926.2334 929.5366 943.4391 954.5563 964.5995 966.7166 978.7319 1003.9113 1016.9156 1029.8275 1061.3006 1075.8124 1081.7614 1096.3230 1112.9679 1115.6507 1122.2749 1138.9596 1168.2183 1183.4780 1193.8825 1203.2688 1209.2673 1225.9180 1258.5042 1271.9853 1280.9416 1295.6664 1320.1582 1325.5306 1350.0487 1361.9716 1378.1289 1392.4932 1396.9617 1413.1962 1428.7682 1444.7182 1445.7345 1457.6705 1459.1050 1467.5624 1476.7710 1482.3467 1487.6598 1497.1184 1503.7231 1514.1341 1555.7787 1581.4215 1593.3609 1610.4854 1614.5090 1633.8041 2979.7923 2983.7947 2991.2707 3001.5006 3070.7120 3077.0015 3079.3572 3086.2830 3087.1974 3107.6078 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0.0014 0.0024 0.0043 0.0107 0.0122 0.0180 0.0562 0.0528 0.0302 0.0300 0.0305 0.0645 0.0364 0.1008 0.1488 0.1276 0.1953 0.2129 0.2511 0.3077 0.4000 0.3051 0.3032 0.3039 0.4173 0.4139 0.4374 1.0160 0.7868 0.6905 0.9507 1.1717 1.4564 0.6546 1.6181 1.1730 1.4567 0.9983 0.9284 0.4534 1.6082 1.3654 0.6655 0.5209 0.9214 1.1388 2.0163 0.6755 1.1369 0.7646 0.6033 0.6824 0.7606 0.7625 0.7714 0.7534 0.7514 1.8124 1.5770 1.4804 1.3427 1.1961 1.0427 1.7607 1.1284 0.9818 1.5799 1.1816 0.8822 1.6730 1.7800 1.2694 1.2994 2.5276 1.7573 1.5983 1.9166 2.1913 1.5816 1.6302 1.9653 3.6213 1.3618 3.1592 1.4414 3.1829 3.6844 1.4472 3.2070 4.5320 1.3273 1.3337 1.3497 1.3596 1.3798 1.4270 3.5708 5.6500 9.3062 12.4293 9.8990 10.0323 10.9856 11.5251 5.4612 5.4281 5.4776 5.7294 6.0821 6.0641 6.1454 6.1746 6.1784 6.2564 6.2212 6.2561 6.2733 6.3609 6.3690 6.4732 6.4502 6.4620 6.4896 6.6592 6.7165 1.2320 1.3749 0.7432 1.3725 0.3210 0.4011 1.5748 0.5142 0.9228 0.2454 0.2990 1.6273 2.7117 1.4608 2.2431 1.0858 1.6536 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