Gaussian 09 GINC-KIMIK2031 CBGUSER 000030564 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.5275999999998 0 1 AuxInfo=1/0/N:12,10,9,6,8,18,5,16,19,15,14,7,4,13,17,11,1,2,3/CRV:6.3,8.3,9.3,10.3,14.3,15.3/rA:43BrClOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s8;s6;s3;s9;s11;s1s11;s13;s13;s2s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-822.inp" -scrdir="/scratch/" chk=000030564.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030564 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 79 35 16 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 1 1 78.9183361 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 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 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 14 17 7 11 5 6 7 20 8 21 22 10 23 24 25 26 9 27 28 12 29 30 31 32 33 13 14 34 35 36 37 15 16 38 39 17 40 18 41 19 19 42 43 1.9538 1.7208 1.421 1.4213 1.5433 1.5452 1.5375 1.0991 1.5321 1.0974 1.0975 1.5226 1.0952 1.0967 1.0976 1.0937 1.5311 1.0967 1.095 1.521 1.0966 1.0964 1.0907 1.0949 1.0944 1.5118 1.5245 1.0987 1.0946 1.0945 1.0943 1.3848 1.3848 1.0937 1.0937 1.3949 1.087 1.3949 1.0858 1.3949 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 7 5 5 5 6 6 7 4 4 4 8 8 21 4 4 4 10 10 23 3 3 3 4 4 25 5 5 5 9 9 27 8 8 8 12 12 29 6 6 6 31 31 32 3 3 3 13 13 14 9 9 9 35 35 36 11 11 15 1 1 1 11 11 38 13 13 17 13 13 18 2 2 15 16 16 19 17 17 18 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 6 7 20 7 20 20 8 21 22 21 22 22 10 23 24 23 24 24 4 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 13 14 34 14 34 34 35 36 37 36 37 37 15 16 16 11 38 39 38 39 39 17 40 40 18 41 41 15 19 19 19 42 42 18 43 43 111.5498 114.1488 109.3411 106.767 112.3733 107.1301 106.6271 113.597 109.3962 109.4633 108.5738 108.8771 106.7004 115.1442 109.2584 109.8722 106.6925 109.0229 106.4622 110.2685 109.513 112.4802 109.5816 107.4786 107.4375 113.17 109.3733 110.0501 109.3891 107.6023 107.0637 113.4381 109.3726 109.3168 108.7702 108.8675 106.8648 111.7792 110.006 110.9495 107.3814 108.5681 108.015 108.16 109.9736 108.3591 111.3003 110.457 108.5472 110.8625 110.8933 110.341 108.2953 108.1824 108.1692 119.295 119.2489 121.4561 109.9092 106.7199 104.2426 112.5775 113.1001 109.7747 119.2749 120.6139 120.1112 119.273 121.7852 118.9376 120.0247 119.9853 119.99 119.9978 119.9915 120.0103 120.0082 120.8024 119.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 6 6 6 7 7 7 20 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 14 14 34 34 3 3 3 13 13 13 34 34 34 11 11 16 16 11 11 15 15 13 13 40 40 13 13 41 41 2 2 15 15 16 16 42 42 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 25 26 13 14 34 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 9 27 28 9 27 28 9 27 28 31 32 33 31 32 33 31 32 33 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 1 38 39 1 38 39 1 38 39 17 40 17 40 18 41 18 41 2 19 2 19 19 42 19 42 18 43 18 43 17 43 17 43 179.5678 58.9102 -60.4772 60.005 -178.2608 -59.7576 59.2714 -179.2417 -62.6552 -173.897 -52.4101 64.1764 -58.9061 62.5807 179.1672 -178.4539 -58.4472 58.0062 56.3027 176.3094 -67.2372 -60.4838 59.5229 175.9763 -68.9001 51.7164 168.1697 58.9323 179.5488 -63.998 176.0192 -63.3643 53.0889 -179.298 58.475 -58.8765 58.7573 -63.4697 179.1788 -57.0464 -179.2733 63.3752 -67.9089 172.8933 53.4334 170.6825 51.4848 -67.9752 56.0795 -63.1182 177.4218 178.926 57.3119 -59.3755 -58.8559 179.53 62.8427 57.1215 -64.4926 178.8201 60.0366 -60.2991 179.8671 -178.0131 61.6512 -58.1827 -61.9125 177.7518 57.9179 -116.0789 63.8633 123.0078 -57.0499 2.3555 -177.7023 62.6277 -178.5582 -53.4098 -177.5285 -58.7144 66.4341 -55.7597 63.0544 -171.7971 179.9473 -0.0004 0.0063 -179.9414 -179.9515 -0.7095 -0.0106 179.2315 179.9846 0.0003 -0.0675 179.9483 0.0081 179.7908 -179.2557 0.527 -179.9869 0.0714 -0.0026 -179.9443 -0.0017 179.941 -179.7843 0.1584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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= 13695 NPrTT= 66521 LenC2= 11981 LenP2D= 37405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 7.35D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00218 0.00293 0.00354 0.00357 0.00420 0.00447 0.00487 0.00514 0.00923 0.01547 0.01736 0.02155 0.02157 0.02158 0.02160 0.02191 0.02225 0.02257 0.02312 0.03265 0.03288 0.03522 0.03528 0.03532 0.04692 0.04770 0.04815 0.04855 0.04872 0.05152 0.05354 0.05491 0.05535 0.05540 0.05598 0.05607 0.05626 0.05731 0.05778 0.06319 0.07810 0.08351 0.08447 0.08652 0.08708 0.11228 0.12203 0.12286 0.12443 0.12497 0.13728 0.15339 0.15832 0.15982 0.15993 0.16000 0.16000 0.16001 0.16002 0.16008 0.16020 0.16030 0.16122 0.16293 0.17372 0.17869 0.18763 0.19196 0.20348 0.21885 0.21943 0.22010 0.22225 0.22422 0.23291 0.23622 0.24758 0.25005 0.25307 0.26123 0.28351 0.28577 0.29270 0.29370 0.29714 0.30129 0.30344 0.30553 0.31283 0.32229 0.33787 0.33862 0.33947 0.33996 0.34026 0.34063 0.34064 0.34089 0.34154 0.34237 0.34263 0.34291 0.34301 0.34305 0.34337 0.34392 0.34426 0.34553 0.34630 0.35144 0.35197 0.35233 0.35285 0.35346 0.41149 0.42400 0.43068 0.43695 0.46342 0.47049 0.47990 0.49588 RFO step: Lambda=-2.44401879D-08. 1 2 3 0.00130432 0.00000104 0.00000000 0.00000070 0.00000001 0.00000001 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 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 A79 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 3.82964 3.45125 2.79273 2.75709 2.93752 2.93654 2.91016 2.10486 2.92040 2.09936 2.09265 2.91956 2.09090 2.09260 2.10220 2.09765 2.92254 2.10013 2.09474 2.91739 2.09603 2.09621 2.08846 2.08974 2.09199 2.90308 2.89885 2.10170 2.09135 2.09115 2.08933 2.67670 2.67839 2.07821 2.07989 2.65938 2.07049 2.66778 2.06967 2.66068 2.67387 2.06967 2.06686 1.98132 1.96376 1.92370 1.88640 1.95664 1.88158 1.84605 2.00556 1.89054 1.89998 1.89128 1.92077 1.84907 1.99968 1.89310 1.89232 1.89389 1.91759 1.86234 1.88736 1.89897 1.91384 1.92199 1.94874 1.89245 1.96474 1.91355 1.92602 1.90447 1.89537 1.85637 1.97241 1.90315 1.90514 1.91315 1.91318 1.85295 1.95478 1.93382 1.93999 1.87415 1.88036 1.87742 1.95868 1.86277 1.92741 1.90061 1.90491 1.90850 1.93788 1.93679 1.94661 1.87768 1.88109 1.88097 2.09342 2.10092 2.08829 1.95281 1.83427 1.84172 1.95173 1.93888 1.93904 2.07752 2.10738 2.09827 2.09785 2.07683 2.10834 2.07356 2.07603 2.13358 2.10602 2.09640 2.08077 2.06310 2.10497 2.11511 3.08559 0.99817 -1.06899 1.35879 -2.84367 -0.77090 1.10596 -3.05999 -1.05697 -2.97929 -0.86206 1.14096 -0.96958 1.14765 -3.13251 -3.04567 -0.92711 1.08887 1.05752 -3.10711 -1.09112 -0.96731 1.15125 -3.11595 -1.11461 0.95824 3.06157 1.08732 -3.12301 -1.01968 3.13353 -1.07679 1.02653 3.02132 0.89790 -1.14122 0.90450 -1.21893 3.02514 -1.10998 3.04978 1.01066 -1.14540 3.04556 0.95901 3.01966 0.92744 -1.15911 0.98959 -1.10264 3.09400 3.11993 0.98766 -1.02952 -1.03468 3.11623 1.09905 0.98194 -1.15033 3.11568 1.04217 -1.04528 3.14049 -3.11436 1.08138 -1.01604 -1.08706 3.10868 1.01127 -2.53241 0.64520 1.69238 -1.41321 -0.38995 2.78765 1.21412 -3.01663 -0.83925 -2.95103 -0.89859 1.27878 -0.87094 1.18150 -2.92431 -3.10125 0.04643 0.00459 -3.13091 3.10161 -0.05900 -0.00408 3.11850 -3.13600 -0.00117 -0.00047 3.13436 0.00008 3.13987 -3.12215 0.01764 3.13206 -0.00486 -0.00276 -3.13967 0.00329 3.14018 -3.13652 0.00037 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 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0.00005 -0.00006 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00013 -0.00013 -0.00018 -0.00087 -0.00079 -0.00087 0.00028 0.00030 0.00032 0.00026 0.00027 0.00029 0.00027 0.00028 0.00031 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00021 0.00018 0.00024 0.00022 0.00018 0.00025 0.00022 0.00019 0.00025 0.00029 0.00026 0.00025 0.00027 0.00025 0.00023 0.00027 0.00025 0.00023 -0.00018 -0.00016 -0.00017 -0.00020 -0.00018 -0.00019 -0.00016 -0.00014 -0.00015 -0.00013 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00011 0.00008 0.00010 0.00011 0.00007 0.00009 0.00009 0.00006 0.00008 0.00076 0.00075 0.00072 0.00071 0.00069 0.00068 0.00017 0.00013 0.00012 0.00021 0.00017 0.00016 0.00028 0.00023 0.00023 -0.00009 -0.00002 -0.00007 -0.00001 0.00005 0.00000 0.00003 -0.00002 0.00006 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00001 -0.00001 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0.00000 -0.00005 0.00047 0.00041 0.00047 -0.00048 -0.00044 -0.00050 0.00101 0.00104 0.00110 0.00098 0.00102 0.00107 0.00109 0.00113 0.00119 0.00101 0.00109 0.00104 0.00094 0.00102 0.00098 0.00094 0.00102 0.00097 0.00041 0.00048 0.00043 0.00040 0.00046 0.00042 0.00034 0.00041 0.00036 0.00086 0.00089 0.00092 0.00082 0.00085 0.00088 0.00081 0.00084 0.00087 0.00016 0.00014 0.00017 0.00011 0.00009 0.00012 0.00006 0.00005 0.00007 0.00006 0.00004 0.00003 -0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00001 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 -0.00027 -0.00023 -0.00028 -0.00025 -0.00031 -0.00027 -0.00013 0.00001 -0.00013 -0.00011 0.00003 -0.00011 -0.00005 0.00009 -0.00005 0.00013 0.00006 0.00009 0.00002 -0.00010 0.00000 -0.00006 0.00004 -0.00009 -0.00005 -0.00002 0.00002 -0.00002 0.00008 -0.00012 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00007 0.00005 -0.00004 -0.00005 -0.00012 -0.00007 0.00004 0.00008 -0.00001 -0.00006 0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00004 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00013 -0.00001 0.00011 -0.00003 -0.00010 -0.00004 0.00008 -0.00009 0.00007 0.00005 0.00005 -0.00008 0.00002 -0.00007 0.00006 -0.00004 0.00005 0.00004 -0.00004 0.00003 -0.00002 -0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00009 0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00013 0.00010 0.00007 -0.00004 0.00006 0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00009 0.00004 -0.00002 -0.00001 -0.00010 -0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00004 0.00005 -0.00009 0.00034 0.00028 0.00029 -0.00135 -0.00123 -0.00136 0.00129 0.00134 0.00142 0.00123 0.00129 0.00137 0.00136 0.00142 0.00150 0.00105 0.00112 0.00108 0.00100 0.00107 0.00103 0.00098 0.00105 0.00101 0.00063 0.00065 0.00067 0.00062 0.00065 0.00067 0.00057 0.00059 0.00061 0.00115 0.00116 0.00117 0.00109 0.00110 0.00111 0.00108 0.00109 0.00110 -0.00002 -0.00002 0.00000 -0.00009 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00009 -0.00011 -0.00012 -0.00013 -0.00006 -0.00007 -0.00008 0.00013 0.00008 0.00012 0.00015 0.00009 0.00013 0.00011 0.00006 0.00010 0.00049 0.00051 0.00044 0.00046 0.00038 0.00041 0.00004 0.00014 -0.00001 0.00010 0.00020 0.00005 0.00022 0.00032 0.00018 0.00004 0.00004 0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00007 -0.00004 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00006 3.82953 3.45118 2.79277 2.75716 2.93751 2.93648 2.91020 2.10485 2.92042 2.09933 2.09264 2.91958 2.09092 2.09260 2.10217 2.09763 2.92255 2.10010 2.09476 2.91738 2.09603 2.09621 2.08848 2.08975 2.09198 2.90307 2.89890 2.10171 2.09135 2.09114 2.08934 2.67665 2.67837 2.07823 2.07990 2.65941 2.07047 2.66781 2.06967 2.66065 2.67389 2.06966 2.06686 1.98119 1.96375 1.92381 1.88637 1.95654 1.88154 1.84613 2.00546 1.89060 1.90003 1.89133 1.92069 1.84909 1.99961 1.89316 1.89227 1.89394 1.91763 1.86230 1.88740 1.89895 1.91380 1.92204 1.94870 1.89247 1.96473 1.91351 1.92600 1.90449 1.89540 1.85639 1.97246 1.90315 1.90516 1.91314 1.91313 1.85295 1.95486 1.93383 1.93996 1.87410 1.88035 1.87741 1.95869 1.86275 1.92728 1.90070 1.90498 1.90846 1.93794 1.93681 1.94656 1.87768 1.88108 1.88095 2.09341 2.10086 2.08836 1.95282 1.83435 1.84177 1.95171 1.93887 1.93894 2.07748 2.10741 2.09828 2.09783 2.07688 2.10832 2.07356 2.07603 2.13358 2.10598 2.09642 2.08079 2.06314 2.10502 2.11502 3.08594 0.99845 -1.06870 1.35743 -2.84491 -0.77226 1.10725 -3.05865 -1.05555 -2.97806 -0.86078 1.14233 -0.96821 1.14907 -3.13102 -3.04462 -0.92599 1.08995 1.05852 -3.10604 -1.09009 -0.96632 1.15230 -3.11494 -1.11399 0.95889 3.06224 1.08794 -3.12236 -1.01901 3.13410 -1.07620 1.02715 3.02247 0.89906 -1.14005 0.90558 -1.21783 3.02624 -1.10890 3.05087 1.01176 -1.14542 3.04554 0.95901 3.01957 0.92735 -1.15918 0.98949 -1.10273 3.09392 3.11987 0.98758 -1.02961 -1.03479 3.11611 1.09892 0.98189 -1.15039 3.11560 1.04230 -1.04520 3.14061 -3.11421 1.08148 -1.01590 -1.08694 3.10875 1.01137 -2.53191 0.64571 1.69282 -1.41274 -0.38957 2.78806 1.21416 -3.01649 -0.83926 -2.95093 -0.89839 1.27883 -0.87072 1.18182 -2.92413 -3.10121 0.04647 0.00461 -3.13090 3.10156 -0.05900 -0.00410 3.11852 -3.13604 -0.00117 -0.00050 3.13437 0.00008 3.13994 -3.12220 0.01766 3.13207 -0.00482 -0.00279 -3.13968 0.00332 3.14018 -3.13656 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.005749 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.815874e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 14 17 7 11 5 6 7 20 8 21 22 10 23 24 25 26 9 27 28 12 29 30 31 32 33 13 14 34 35 36 37 15 16 38 39 17 40 18 41 19 19 42 43 2.0266 1.8263 1.4779 1.459 1.5545 1.5539 1.54 1.1138 1.5454 1.1109 1.1074 1.545 1.1065 1.1074 1.1124 1.11 1.5465 1.1113 1.1085 1.5438 1.1092 1.1093 1.1052 1.1058 1.107 1.5362 1.534 1.1122 1.1067 1.1066 1.1056 1.4164 1.4173 1.0997 1.1006 1.4073 1.0957 1.4117 1.0952 1.408 1.415 1.0952 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 7 5 5 5 6 6 7 4 4 4 8 8 21 4 4 4 10 10 23 3 3 3 4 4 25 5 5 5 9 9 27 8 8 8 12 12 29 6 6 6 31 31 32 3 3 3 13 13 14 9 9 9 35 35 36 11 11 15 1 1 1 11 11 38 13 13 17 13 13 18 2 2 15 16 16 19 17 17 18 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 6 7 20 7 20 20 8 21 22 21 22 22 10 23 24 23 24 24 4 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 13 14 34 14 34 34 35 36 37 36 37 37 15 16 16 11 38 39 38 39 39 17 40 40 18 41 41 15 19 19 19 42 42 18 43 43 113.5214 112.5149 110.22 108.083 112.1071 107.8066 105.7712 114.9101 108.3199 108.8608 108.3622 110.0519 105.9441 114.573 108.4666 108.4218 108.5118 109.8698 106.704 108.138 108.8027 109.6549 110.122 111.6543 108.4295 112.5716 109.6384 110.353 109.1183 108.5965 106.3619 113.0109 109.0427 109.1562 109.6155 109.6173 106.166 112.0004 110.7998 111.1533 107.3807 107.7369 107.568 112.2242 106.7286 110.4326 108.8967 109.1432 109.3487 111.0323 110.9697 111.5328 107.5829 107.7786 107.7715 119.9442 120.3739 119.65 111.8879 105.0957 105.523 111.8258 111.0896 111.0986 119.0332 120.7439 120.222 120.198 118.9937 120.7992 118.8061 118.9476 122.2452 120.666 120.1149 119.2191 118.2069 120.6059 121.1866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 6 6 6 7 7 7 20 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 14 14 34 34 3 3 3 13 13 13 34 34 34 11 11 16 16 11 11 15 15 13 13 40 40 13 13 41 41 2 2 15 15 16 16 42 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 25 26 13 14 34 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 9 27 28 9 27 28 9 27 28 31 32 33 31 32 33 31 32 33 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 1 38 39 1 38 39 1 38 39 17 40 17 40 18 41 18 41 2 19 2 19 19 42 19 42 18 43 18 43 17 43 17 176.7915 57.1908 -61.2485 77.8528 -162.9304 -44.1694 63.3671 -175.3245 -60.5598 -170.701 -49.3926 65.3721 -55.5528 65.7556 -179.4797 -174.5039 -53.1197 62.3878 60.5917 -178.0241 -62.5166 -55.4225 65.9617 -178.5308 -63.8627 54.9032 175.4151 62.2991 -178.935 -58.4231 179.5383 -61.6958 58.8161 173.1091 51.4459 -65.3872 51.8238 -69.8394 173.3275 -63.5971 174.7397 57.9066 -65.6267 174.4977 54.9472 173.0139 53.1383 -66.4122 56.699 -63.1766 177.2729 178.759 56.589 -58.987 -59.2829 178.5471 62.9711 56.2612 -65.9088 178.5152 59.7119 -59.8899 179.9368 -178.4395 61.9587 -58.2146 -62.2837 178.1145 57.9412 -145.0962 36.9671 96.966 -80.9707 -22.3427 159.7206 69.564 -172.8399 -48.0855 -169.0817 -51.4856 73.2689 -49.9012 67.6949 -167.5506 -177.6887 2.6604 0.263 -179.3879 177.7092 -3.3802 -0.2336 178.677 -179.6796 -0.0672 -0.0268 179.5855 0.0044 179.9014 -178.8862 1.0108 179.4537 -0.2783 -0.1581 -179.8901 0.1886 179.919 -179.7093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.5275999999998 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5.060849 6.279027 3.081199 3.802243 2.617080 1.776183 0.000000 4.313669 6.732431 2.116914 2.188102 2.741913 3.529661 1.112437 4.152088 5.092553 4.129416 2.687355 6.509184 3.583029 3.956553 4.287906 4.349022 5.463513 5.521287 6.016044 2.476047 2.403748 3.130622 4.344086 3.826991 0.000000 5.233527 5.963383 2.125973 2.205746 3.518061 2.829276 1.110030 4.791935 6.059664 2.786324 2.731096 7.349646 2.855330 4.179398 3.667737 3.151671 4.514860 4.123292 4.734701 2.478139 3.699379 3.841757 3.841990 3.189287 1.802898 0.000000 6.855190 10.791390 4.985218 2.804903 2.185819 3.449218 4.182070 1.111341 2.180073 4.596194 6.320101 2.813848 7.258650 7.112159 8.309128 7.400535 9.332137 8.550313 9.467979 2.547438 2.567951 3.103189 2.964906 4.117567 4.306396 4.880935 0.000000 6.455957 10.902610 4.690070 2.921140 2.192867 2.895694 4.354718 1.108488 2.171162 4.277244 6.123818 2.780701 7.048236 6.643818 8.288032 6.961950 9.275620 8.134709 9.237566 3.236251 3.093721 2.520414 2.192180 3.183729 4.803283 5.103946 1.777046 0.000000 5.568424 11.612162 5.221358 4.277482 2.783180 4.810843 5.236838 2.177482 1.109173 6.337272 6.397036 2.182507 7.697243 6.518982 8.867750 7.952745 10.076555 9.298994 10.297990 4.761750 3.011091 2.613628 4.487608 4.751597 5.293354 6.267322 3.093053 2.533804 0.000000 6.069932 11.547792 5.523811 4.221919 2.803962 5.176639 5.127501 2.179026 1.109266 6.570021 6.625603 2.182599 7.928080 7.036404 8.927521 8.371697 10.166622 9.695661 10.539255 4.341363 2.506832 3.207802 4.915221 5.438273 4.885429 6.117875 2.524684 3.086853 1.773656 0.000000 6.572089 6.775208 3.294210 2.939207 4.389735 2.210781 2.871822 5.259012 6.722275 1.105163 4.119316 7.761640 3.773686 5.242935 4.774008 3.102000 5.148559 3.684200 4.710451 3.241144 5.051720 4.589443 3.102004 2.533101 3.893913 2.259822 5.359101 5.093405 6.902251 7.120143 0.000000 7.621104 8.451293 4.496864 3.556772 4.772560 2.196174 4.149579 5.163268 6.646789 1.105844 5.568034 7.395775 5.375173 6.471426 6.477523 4.514989 6.797407 4.996171 6.170439 3.789090 5.675080 4.968862 2.471335 2.556630 5.192170 3.825969 5.239158 4.658106 6.855595 7.271618 1.781693 0.000000 7.611885 8.140232 4.352616 2.845818 4.267716 2.201549 3.444034 4.697534 6.242167 1.107032 5.409344 7.039728 5.321258 6.611336 6.233144 4.848892 6.658884 5.409528 6.315522 2.584593 4.942852 4.820524 2.563262 3.112030 4.273916 2.996981 4.463923 4.524600 6.682495 6.652197 1.786714 1.785339 0.000000 3.026571 5.264000 2.120971 4.046786 4.435000 4.930905 2.614501 5.978374 6.711565 5.385577 1.112173 8.230808 2.171993 2.172695 2.650744 3.444036 4.046015 4.610773 4.868872 4.667905 4.159033 4.237260 5.918908 4.732877 2.368791 2.921933 6.406924 6.488291 6.562469 6.525818 4.759656 6.290433 5.843838 0.000000 8.356044 13.295250 7.235442 5.332823 4.286997 5.807196 6.654248 2.844293 2.198754 7.031850 8.540650 1.106697 9.646930 9.064930 10.732516 9.811198 11.831701 11.019488 11.990515 5.171337 4.459162 4.842964 5.089605 6.264666 6.655819 7.456126 2.628469 3.137751 3.109335 2.550833 7.874181 7.487432 6.929769 8.591390 0.000000 7.994900 13.352141 7.006000 5.378812 4.273926 5.483853 6.740312 2.844673 2.197878 6.816349 8.363262 1.106587 9.457300 8.665965 10.682855 9.454806 11.754585 10.671085 11.778727 5.533385 4.762697 4.468917 4.678289 5.676551 6.963128 7.581404 3.184164 2.594420 2.547647 3.108727 7.678838 7.084627 6.962333 8.619055 1.785837 0.000000 7.989759 13.850626 7.563743 6.119446 4.770684 6.608031 7.290705 3.540600 2.204257 8.011779 8.781975 1.105627 10.044300 9.017289 11.170311 10.275217 12.360412 11.574411 12.573124 6.231507 4.865837 4.974296 5.980950 6.796377 7.250502 8.237687 3.826869 3.800396 2.531583 2.529937 8.767026 8.449844 8.112013 8.846679 1.787292 1.787122 0.000000 2.545039 5.513493 3.377597 5.807395 5.997609 6.214444 4.613403 7.467700 8.035954 6.694475 2.194770 9.531313 2.694871 1.099743 3.184708 3.557776 4.274246 4.567724 4.882769 6.692854 5.957996 5.352523 7.174993 5.572868 4.734986 4.903578 8.161186 7.740464 7.554923 8.027622 5.991850 7.315787 7.454878 2.583132 10.122705 9.748663 10.046883 0.000000 2.551903 6.563219 2.571437 4.862794 4.998139 4.951754 4.038040 6.333883 6.966248 5.584564 2.186231 8.372722 2.863704 1.100631 3.979476 3.129496 4.981273 4.353017 5.163803 5.892959 5.259713 4.195791 5.815058 4.120448 4.497489 4.463579 7.132545 6.403645 6.419388 7.182985 5.056467 6.061235 6.489358 3.089242 9.028222 8.428713 8.944492 1.814457 0.000000 4.938062 2.913058 4.057178 5.906330 6.653894 6.539232 4.373838 8.177647 9.054034 6.467751 2.771373 10.547191 2.189403 3.553124 1.095654 3.448739 2.175575 3.923711 3.451543 6.350979 6.434529 6.527535 7.624177 6.378062 4.251649 4.052054 8.481266 8.612018 8.953404 8.870552 5.540984 7.273984 6.848852 2.426282 10.831153 10.899534 11.216816 3.224818 4.367357 0.000000 5.042203 5.721833 2.608250 4.123007 5.073975 3.640723 3.404766 6.288386 7.445056 3.481987 2.750461 8.704040 2.170995 3.283237 3.436230 1.095221 3.895628 2.185369 3.451733 4.935285 5.625672 4.701492 4.640008 3.050885 4.326239 3.156755 6.791082 6.151396 7.233844 7.813839 2.680503 3.801991 4.411355 3.776809 9.115506 8.621253 9.543896 3.839894 2.864181 4.347721 0.000000 7.247932 4.965252 4.965023 6.206931 7.399875 5.565241 5.434679 8.542123 9.818371 4.751614 4.739694 11.007487 3.445335 5.280735 3.923385 2.178073 3.415223 1.095220 2.171301 6.767969 7.932095 7.160414 6.493302 5.191848 6.282355 4.761091 8.887396 8.337443 9.686850 10.191379 3.780887 4.761679 5.462009 5.574770 11.320791 10.867382 11.910302 5.416686 4.947928 5.018900 2.522088 0.000000 8.097377 2.923516 6.196653 7.627615 8.857860 7.386462 6.499250 10.161487 11.404017 6.530569 5.475589 12.707457 3.939998 6.115043 3.452333 3.452486 2.178692 2.191142 1.093735 8.027736 9.129371 8.721361 8.410850 7.173812 7.033285 5.676250 10.402709 10.170630 11.332175 11.573996 5.441911 6.783663 6.979342 5.940103 12.948167 12.732353 13.581727 5.874793 6.172955 4.347553 4.364259 2.516030 0.000000 0.3164730 0.1202059 0.0942925 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= 234 235 235 235 235 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 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= 13695 NPrTT= 66521 LenC2= 11784 LenP2D= 36618. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 8.88D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 227 227 227 228 229 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1171.25193025361 -1171.36372754372 -0.111797290109 -1171.65871946192 -0.294991918206 -1171.66652337811 -0.007803916187 -1171.69198972229 -0.025466344179 -1171.69247011623 -0.000480393936 -1171.69251268557 -0.000042569342 -1171.69252170641 -0.000009020843 -1171.69252227309 -0.000000566676 -1171.69252235522 -0.000000082127 -1171.69252236520 -0.000000009987 -1171.69252236625 -0.000000001053 -1171.69252236630 -0.000000000045 -1171.69252236629 0.000000000007 -1171.69252237 14 1.159038110138e+03 -5.804530368519e+03 1.942494557801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883505. IVT= 204627 IEndB= 204627 NGot= 939524096 MDV= 470266964 LenX= 470266964 LenY= 470205514 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.38553744e-01 6.78951539e-01 2.86800134e-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 35 17 8 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 1 1 -0.016601326 -0.018292904 -0.004176723 0.024513872 0.014100174 -0.036151550 -0.020077759 -0.009766132 0.025399958 -0.000206618 -0.009016543 -0.000831164 -0.004196107 0.002903008 0.008965757 -0.004259378 -0.003307030 -0.001024696 -0.016395425 0.025852860 -0.007184700 -0.001380166 -0.004134101 -0.000115491 0.003085679 -0.000426026 -0.001910353 0.002294882 0.000884260 0.000660933 0.014781805 -0.006381536 -0.000271110 -0.002781564 0.000404165 -0.000275010 -0.007342538 -0.023863769 -0.005726604 0.003202642 0.007717043 0.004180229 0.006987828 0.001478140 -0.013866520 0.003372739 0.005797392 0.019424991 -0.015435500 -0.008439427 0.023879301 -0.000300201 0.001531219 0.008143331 0.012156359 0.010362811 0.003741201 0.002156234 0.007420464 -0.005514187 0.001912058 -0.001851347 -0.007628328 0.001929145 -0.006056328 0.002999633 -0.008345105 0.001462765 -0.000474062 -0.000557922 -0.006982169 0.002104213 -0.000797359 -0.002104107 -0.011016986 0.010760161 0.003541233 0.001561243 -0.001004865 0.008243041 -0.003821491 -0.000000477 0.003337036 0.007808729 0.002230465 -0.007277986 0.003037537 0.001561499 -0.003530287 -0.007717868 0.008456251 -0.002938443 -0.001084411 -0.000140179 0.003247742 0.006446229 0.001766889 0.006921861 -0.004141233 0.003399174 -0.003166981 -0.010014423 -0.001932546 0.006752182 -0.003170021 -0.001888782 0.002473423 0.007063245 -0.007026344 -0.003055991 -0.001289528 0.003956766 0.000454149 -0.002874238 0.001902808 0.004604224 0.003601065 -0.001482230 -0.002142468 -0.005164371 -0.005292798 -0.002871627 0.002952567 0.002342639 0.002631204 0.005063375 0.004675294 0.003484808 -0.001588469 0.036151550 0.008635933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.71401491652 -1171.71414071151 -0.000125794988 -1171.71414046837 0.000000243142 -1171.71414090894 -0.000000440578 -1171.71414094442 -0.000000035480 -1171.71414095122 -0.000000006794 -1171.71414095160 -0.000000000382 -1171.71414095165 -0.000000000047 -1171.71414095 8 1.157750429972e+03 -5.717432603376e+03 1.899754045401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883505. IVT= 204627 IEndB= 204627 NGot= 939524096 MDV= 470266964 LenX= 470266964 LenY= 470205514 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1.21320 0.76816 1.14344 1.21852 1.29105 0.36208 0.43428 0.50474 0.02812 0.03386 0.02751 0.74383 1.22402 0.97462 1.01035 1.08825 0.92920 1.78977 1.80266 1.79506 0.22836 0.22772 0.22797 0.75764 0.91783 0.82472 0.71795 0.97874 0.82054 1.13238 0.85937 0.94028 0.93628 1.10780 1.10020 1.20536 0.32066 0.27537 0.40344 1.17435 0.81405 0.72339 0.58809 0.85295 0.88715 0.87000 -0.00477 0.07566 0.05884 1.17430 0.81417 0.72235 0.64602 0.85499 0.88748 0.91433 0.04404 0.13269 0.19891 1.17429 0.81426 0.72328 0.62588 0.89712 0.89353 0.86645 0.13934 0.13404 0.12773 1.17444 0.81405 0.74280 0.65267 0.92377 0.78313 0.86989 0.11966 0.09224 0.15203 1.17431 0.81423 0.72405 0.61356 0.86129 0.88123 0.90955 0.04967 0.14321 0.19114 1.17431 0.81427 0.72397 0.61173 0.85281 0.88613 0.91017 0.04092 0.15484 0.18993 1.17425 0.81434 0.72245 0.70240 0.89893 0.88950 0.91481 0.19622 0.18425 0.23591 1.17442 0.81393 0.73922 0.60804 0.77971 0.84499 0.93406 0.03590 -0.03262 0.17632 1.17426 0.81436 0.72484 0.68474 0.87661 0.90944 0.91267 0.15529 0.21878 0.22742 1.17442 0.81394 0.75763 0.39954 0.88474 0.80118 0.89348 -0.12349 0.14080 -0.19184 1.17448 0.81403 0.72816 0.84474 0.83141 0.83142 0.92121 0.21160 0.13379 0.24850 1.17435 0.81400 0.74848 0.55562 0.88767 0.81493 0.92332 0.04272 0.20917 0.23881 1.17437 0.81402 0.75202 0.55300 0.92529 0.79694 0.89515 0.13489 0.18565 0.13809 1.17452 0.81396 0.75190 0.63871 0.81260 0.85723 0.85916 0.00252 0.17848 -0.01334 1.17442 0.81413 0.75671 0.52490 0.89345 0.79865 0.91153 -0.03332 0.21100 0.15666 1.17439 0.81410 0.75383 0.54039 0.92874 0.81032 0.87506 0.14524 0.19495 0.00140 0.51355 0.30335 0.51369 0.30995 0.51112 0.25816 0.51642 0.27464 0.51211 0.27300 0.51524 0.28661 0.51648 0.26871 0.51336 0.30863 0.51543 0.28806 0.51374 0.28511 0.51418 0.29127 0.51409 0.25407 0.51093 0.27358 0.51072 0.27879 0.51273 0.26282 0.51103 0.28071 0.51096 0.27983 0.51137 0.27269 0.50965 0.19740 0.50725 0.19843 0.51071 0.22514 0.51125 0.21925 0.51452 0.24736 0.51096 0.22875 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 Br Cl O 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 H H -0.024974 -0.059237 -0.281137 -0.039709 -0.389282 -0.395908 -0.324683 -0.362232 -0.359074 -0.733057 -0.073967 -0.698413 0.449609 -0.739340 -0.409078 -0.369419 -0.075755 -0.208141 -0.238413 0.183107 0.176363 0.230714 0.208935 0.214889 0.198146 0.214812 0.178016 0.196511 0.201143 0.194552 0.231840 0.215489 0.210489 0.224455 0.208261 0.209210 0.215933 0.292952 0.294322 0.264152 0.269504 0.238123 0.260290 0.00000 1.52947830e-01 8.42143276e-01 4.16741382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3888 2.1405 1.0593 2.4197 -140.3061 -140.9487 -128.2155 -2.8727 7.4592 0.8486 -3.8160 -4.4586 8.2746 -2.8727 7.4592 0.8486 -109.0684 137.5021 52.4746 -13.8616 42.6126 51.4385 -17.8352 38.0921 21.9100 13.3908 -11010.6853 -2681.1113 -879.3115 179.8265 386.6809 24.8967 -299.4070 178.2717 -253.0603 -2148.3836 -1889.1243 -567.6839 -28.2874 74.9753 26.2698 0 -1171.714141 9.476E-9 1.332E-5 -2.8371046,-3.3148777,6.1519823,-2.1357993,5.5457081,0.6308786 C01 [X(C16H24Br1Cl1O1)] 0.1529478 0.8421433 0.4167414 @ 0.000015652 0.000013649 0.000001783 -0.000032551 0.000004082 0.000023362 -0.000017715 -0.000018029 -0.000005074 -0.000010754 0.000004321 0.000011836 0.000011428 -0.000009430 -0.000013428 -0.000003762 -0.000007837 -0.000014748 0.000018966 0.000013446 -0.000007066 -0.000009429 0.000012839 0.000002175 0.000005513 -0.000007477 0.000004231 -0.000005366 -0.000000505 -0.000009153 0.000022809 0.000023662 0.000001894 0.000004361 0.000007036 0.000000520 0.000043094 0.000030538 -0.000005472 -0.000029872 -0.000039663 -0.000018579 -0.000039429 -0.000018042 -0.000002761 -0.000034440 -0.000013968 -0.000018860 0.000053413 0.000015694 -0.000025222 0.000020431 0.000020269 0.000020265 -0.000008236 -0.000011857 -0.000020252 -0.000007456 0.000002633 0.000007820 0.000003808 0.000003290 0.000004837 -0.000008566 0.000001387 0.000001684 -0.000007330 -0.000006425 0.000008927 -0.000002759 -0.000002274 -0.000000049 0.000005149 0.000004237 0.000007816 -0.000004440 -0.000003374 0.000006672 0.000002397 -0.000010105 0.000002057 0.000004353 0.000000510 0.000009417 0.000000406 -0.000002875 -0.000000051 -0.000005938 -0.000000668 -0.000001379 0.000010744 0.000005502 0.000002625 0.000002593 -0.000003436 0.000006902 -0.000002297 -0.000002963 0.000004551 -0.000016273 -0.000001559 -0.000005786 -0.000002787 -0.000005427 0.000004582 -0.000001856 -0.000005449 0.000002105 -0.000000023 -0.000008951 -0.000000129 0.000011977 0.000004184 0.000003961 0.000009221 0.000002230 0.000002505 0.000001543 0.000008588 -0.000002080 0.000003520 -0.000003767 0.000000829 0.000000996 -0.000001918 -0.000000803 -0.000001095 0.000007901 0.000007537 323.5275999999998 AuxInfo=1/0/N:12,10,9,6,8,18,5,16,19,15,14,7,4,13,17,11,1,2,3/CRV:6.3,8.3,9.3,10.3,14.3,15.3/rA:43BrClOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s8;s6;s3;s9;s11;s1s11;s13;s13;s2s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000030564 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.5275999999998 0 1 AuxInfo=1/0/N:12,10,9,6,8,18,5,16,19,15,14,7,4,13,17,11,1,2,3/CRV:6.3,8.3,9.3,10.3,14.3,15.3/rA:43BrClOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s8;s6;s3;s9;s11;s1s11;s13;s13;s2s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1632.inp" -scrdir="/scratch/" chk=000030564-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 000030564 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 79 35 16 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 1 1 78.9183361 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 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 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| 0.000336 0.000087 0.081322 0.026013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.303248e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.2139987663 247 559 247 76 76 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 0 323.5275999999998 AuxInfo=1/0/N:12,10,9,6,8,18,5,16,19,15,14,7,4,13,17,11,1,2,3/CRV:6.3,8.3,9.3,10.3,14.3,15.3/rA:43BrClOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s8;s6;s3;s9;s11;s1s11;s13;s13;s2s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.677891 0.000000 3.315830 6.476533 0.000000 5.211213 8.097361 2.443889 0.000000 4.730878 9.138895 2.955196 1.554469 0.000000 5.915801 8.412664 2.974363 1.553949 2.584780 0.000000 4.438883 6.660173 1.477851 1.539988 2.538247 2.566619 0.000000 6.034714 10.596607 4.432154 2.613109 1.545410 3.172350 3.942755 0.000000 6.180732 11.654144 5.387940 3.978684 2.571939 4.626943 5.092572 1.546544 0.000000 6.916325 7.851419 3.683550 2.607378 3.980739 1.544961 3.122049 4.563023 6.074921 0.000000 2.962760 5.342584 1.458987 3.780203 4.270404 4.343683 2.456359 5.794176 6.627074 4.777415 0.000000 7.661858 13.088188 6.821053 5.188019 3.954169 5.605068 6.458682 2.577171 1.543817 6.967703 8.113886 0.000000 4.334001 4.111880 2.486803 4.506980 5.373348 4.753671 3.156527 6.840554 7.860044 4.697059 1.536243 9.289691 0.000000 2.026560 6.024014 2.402131 4.810051 4.942156 5.214047 3.741943 6.392499 6.988036 5.832718 1.534005 8.471047 2.497927 0.000000 5.106851 2.791549 3.723192 5.594119 6.491136 5.983224 4.127880 7.984562 8.979639 5.769014 2.557089 10.435272 1.416448 3.398954 0.000000 5.178755 4.626882 2.923508 4.625472 5.649391 4.395901 3.597005 6.972367 8.122808 4.080876 2.563368 9.446928 1.417343 3.256609 2.449796 0.000000 6.415821 1.826324 4.866036 6.563652 7.622543 6.738052 5.186062 9.062091 10.159913 6.230637 3.843774 11.571373 2.433428 4.586432 1.407282 2.800591 0.000000 6.482638 4.106099 4.304916 5.779864 6.937340 5.405343 4.790407 8.202880 9.427844 4.740421 3.861555 10.706251 2.452490 4.495560 2.828171 1.411727 2.422338 0.000000 7.033322 2.794101 5.130719 6.672580 7.845305 6.520449 5.491452 9.187897 10.389248 5.810607 4.381970 11.722991 2.846319 5.062260 2.465189 2.456148 1.407969 1.414951 0.000000 6.125818 8.403059 3.381560 1.113843 2.175287 2.171178 2.131815 2.813356 4.213045 2.800736 4.574572 5.260848 5.173459 5.749381 6.096137 5.324713 6.992734 6.348115 7.130614 0.000000 4.510216 9.053648 3.206106 2.176271 1.110933 3.526218 2.674007 2.168907 2.735856 4.776871 4.273667 4.197766 5.501134 4.978840 6.455730 6.034673 7.677883 7.340429 8.092084 2.525081 0.000000 3.958657 9.074959 2.631292 2.180739 1.107384 2.822693 2.810855 2.188183 2.853821 4.291838 3.911540 4.274170 5.115357 4.267927 6.328680 5.357837 7.490954 6.710131 7.684915 3.088318 1.770976 0.000000 6.631254 9.507736 3.946703 2.174453 2.757337 1.106459 3.507168 2.754879 4.209651 2.167176 5.365386 4.932584 5.850633 6.137624 7.087761 5.458083 7.837031 6.427604 7.577696 2.521812 3.791489 3.085315 0.000000 5.317725 8.302031 2.628898 2.174526 2.830725 1.107357 2.814857 3.560455 4.824902 2.185431 3.965001 5.873644 4.420993 4.560912 5.768569 3.966811 6.545851 5.060848 6.279027 3.081200 3.802244 2.617081 1.776184 0.000000 4.313669 6.732432 2.116914 2.188102 2.741914 3.529661 1.112437 4.152088 5.092553 4.129416 2.687355 6.509183 3.583030 3.956554 4.287906 4.349022 5.463514 5.521287 6.016045 2.476047 2.403748 3.130622 4.344087 3.826991 0.000000 5.233527 5.963383 2.125973 2.205746 3.518061 2.829276 1.110031 4.791935 6.059665 2.786324 2.731096 7.349646 2.855330 4.179398 3.667736 3.151671 4.514861 4.123291 4.734701 2.478139 3.699380 3.841758 3.841991 3.189287 1.802899 0.000000 6.855190 10.791390 4.985218 2.804903 2.185818 3.449219 4.182069 1.111341 2.180072 4.596194 6.320101 2.813848 7.258650 7.112159 8.309127 7.400535 9.332138 8.550314 9.467980 2.547438 2.567951 3.103189 2.964906 4.117568 4.306396 4.880935 0.000000 6.455957 10.902610 4.690070 2.921141 2.192867 2.895695 4.354718 1.108489 2.171163 4.277245 6.123818 2.780700 7.048236 6.643819 8.288032 6.961951 9.275621 8.134709 9.237566 3.236251 3.093721 2.520414 2.192180 3.183730 4.803283 5.103946 1.777046 0.000000 5.568423 11.612162 5.221358 4.277482 2.783180 4.810844 5.236837 2.177483 1.109173 6.337272 6.397036 2.182507 7.697243 6.518982 8.867749 7.952745 10.076555 9.298994 10.297990 4.761750 3.011091 2.613628 4.487607 4.751597 5.293354 6.267323 3.093053 2.533804 0.000000 6.069932 11.547792 5.523811 4.221919 2.803962 5.176639 5.127501 2.179025 1.109266 6.570021 6.625603 2.182598 7.928080 7.036405 8.927521 8.371697 10.166622 9.695661 10.539256 4.341363 2.506832 3.207802 4.915221 5.438274 4.885430 6.117876 2.524684 3.086853 1.773656 0.000000 6.572089 6.775208 3.294210 2.939207 4.389735 2.210781 2.871822 5.259013 6.722276 1.105163 4.119316 7.761640 3.773686 5.242935 4.774008 3.101999 5.148559 3.684199 4.710451 3.241145 5.051721 4.589444 3.102005 2.533101 3.893914 2.259821 5.359101 5.093406 6.902252 7.120143 0.000000 7.621104 8.451293 4.496864 3.556772 4.772560 2.196173 4.149579 5.163267 6.646789 1.105844 5.568034 7.395775 5.375173 6.471426 6.477523 4.514989 6.797407 4.996171 6.170440 3.789090 5.675080 4.968862 2.471335 2.556630 5.192170 3.825968 5.239159 4.658106 6.855595 7.271618 1.781693 0.000000 7.611884 8.140232 4.352616 2.845818 4.267716 2.201548 3.444034 4.697533 6.242167 1.107032 5.409344 7.039727 5.321258 6.611336 6.233144 4.848892 6.658885 5.409528 6.315522 2.584593 4.942853 4.820524 2.563262 3.112030 4.273916 2.996981 4.463924 4.524600 6.682495 6.652196 1.786715 1.785338 0.000000 3.026571 5.264000 2.120971 4.046786 4.435001 4.930905 2.614501 5.978374 6.711566 5.385577 1.112173 8.230808 2.171993 2.172695 2.650743 3.444036 4.046015 4.610772 4.868872 4.667906 4.159034 4.237261 5.918908 4.732877 2.368792 2.921934 6.406924 6.488291 6.562469 6.525819 4.759656 6.290433 5.843838 0.000000 8.356044 13.295250 7.235442 5.332823 4.286996 5.807197 6.654247 2.844292 2.198753 7.031851 8.540649 1.106698 9.646930 9.064931 10.732516 9.811198 11.831701 11.019488 11.990515 5.171337 4.459161 4.842963 5.089604 6.264666 6.655819 7.456126 2.628468 3.137751 3.109336 2.550832 7.874181 7.487432 6.929769 8.591390 0.000000 7.994900 13.352141 7.006000 5.378812 4.273926 5.483853 6.740312 2.844673 2.197878 6.816349 8.363262 1.106587 9.457300 8.665965 10.682855 9.454806 11.754585 10.671085 11.778728 5.533385 4.762697 4.468916 4.678288 5.676552 6.963128 7.581404 3.184163 2.594419 2.547647 3.108726 7.678838 7.084627 6.962332 8.619055 1.785838 0.000000 7.989760 13.850627 7.563743 6.119446 4.770684 6.608031 7.290705 3.540600 2.204257 8.011779 8.781975 1.105627 10.044300 9.017290 11.170311 10.275217 12.360413 11.574412 12.573124 6.231507 4.865837 4.974296 5.980949 6.796377 7.250502 8.237687 3.826868 3.800397 2.531583 2.529936 8.767027 8.449844 8.112013 8.846680 1.787292 1.787122 0.000000 2.545039 5.513493 3.377597 5.807394 5.997609 6.214443 4.613403 7.467700 8.035954 6.694474 2.194770 9.531313 2.694871 1.099742 3.184708 3.557776 4.274246 4.567724 4.882769 6.692854 5.957996 5.352523 7.174993 5.572867 4.734986 4.903578 8.161185 7.740464 7.554922 8.027622 5.991849 7.315787 7.454877 2.583132 10.122704 9.748662 10.046883 0.000000 2.551903 6.563220 2.571438 4.862794 4.998140 4.951754 4.038041 6.333883 6.966248 5.584564 2.186231 8.372722 2.863703 1.100631 3.979476 3.129497 4.981274 4.353017 5.163803 5.892959 5.259713 4.195791 5.815058 4.120448 4.497489 4.463580 7.132545 6.403646 6.419388 7.182985 5.056467 6.061235 6.489358 3.089242 9.028222 8.428713 8.944493 1.814456 0.000000 4.938061 2.913058 4.057177 5.906330 6.653894 6.539232 4.373839 8.177646 9.054034 6.467750 2.771374 10.547191 2.189404 3.553123 1.095653 3.448739 2.175575 3.923711 3.451543 6.350979 6.434530 6.527535 7.624177 6.378062 4.251649 4.052054 8.481266 8.612018 8.953403 8.870552 5.540984 7.273984 6.848853 2.426282 10.831153 10.899534 11.216817 3.224818 4.367357 0.000000 5.042202 5.721833 2.608250 4.123007 5.073975 3.640722 3.404767 6.288386 7.445056 3.481987 2.750462 8.704039 2.170995 3.283237 3.436230 1.095222 3.895628 2.185370 3.451733 4.935285 5.625672 4.701492 4.640008 3.050884 4.326239 3.156755 6.791082 6.151397 7.233844 7.813839 2.680502 3.801991 4.411355 3.776809 9.115505 8.621253 9.543896 3.839894 2.864181 4.347722 0.000000 7.247931 4.965251 4.965023 6.206930 7.399875 5.565241 5.434679 8.542123 9.818371 4.751614 4.739694 11.007486 3.445335 5.280734 3.923386 2.178072 3.415223 1.095221 2.171302 6.767969 7.932095 7.160414 6.493302 5.191847 6.282356 4.761091 8.887396 8.337443 9.686850 10.191379 3.780886 4.761679 5.462009 5.574770 11.320791 10.867382 11.910302 5.416686 4.947928 5.018900 2.522088 0.000000 8.097376 2.923516 6.196653 7.627614 8.857860 7.386461 6.499251 10.161487 11.404017 6.530569 5.475589 12.707457 3.939998 6.115042 3.452333 3.452486 2.178691 2.191141 1.093734 8.027736 9.129372 8.721361 8.410850 7.173812 7.033285 5.676249 10.402709 10.170630 11.332175 11.573996 5.441911 6.783663 6.979342 5.940102 12.948167 12.732353 13.581727 5.874793 6.172955 4.347553 4.364259 2.516030 0.000000 C16H24BrClO 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 0 323.5275999999998 AuxInfo=1/0/N:12,10,9,6,8,18,5,16,19,15,14,7,4,13,17,11,1,2,3/CRV:6.3,8.3,9.3,10.3,14.3,15.3/rA:43BrClOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s8;s6;s3;s9;s11;s1s11;s13;s13;s2s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164730 0.1202059 0.0942925 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= 13695 NPrTT= 66521 LenC2= 11784 LenP2D= 36618. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 8.88D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 227 227 227 228 229 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1171.31649830788 -1171.41048904966 -0.093990741780 -1171.68461222790 -0.274123178238 -1171.68621032480 -0.001598096900 -1171.71330132664 -0.027091001836 -1171.71401998977 -0.000718663130 -1171.71407048935 -0.000050499586 -1171.71408421987 -0.000013730518 -1171.71408498980 -0.000000769930 -1171.71408512053 -0.000000130732 -1171.71408514036 -0.000000019825 -1171.71408514190 -0.000000001547 -1171.71408514198 -0.000000000071 -1171.71408514202 -0.000000000043 -1171.71408514 14 1.157750517364e+03 -5.717432412307e+03 1.899753811035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=476883917. IVT= 205039 IEndB= 205039 NGot= 939524096 MDV= 470266552 LenX= 470266552 LenY= 470205102 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523415 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=476691609. 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= 30628 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. 130 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.25D+02 7.63D+00. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.70D+01 1.92D+00. 129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.39D-01 1.45D-01. 129 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.95D-04 1.79D-03. 65 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.12D-08 2.18D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.57D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.45D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 587 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.103 28.518 187.515 9.678 -22.265 156.932 390.495 51.787 302.485 29.152 -56.992 296.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3896.900S Mon May 1 18:06:24 2017 -100.71069 -18.77138 -9.98002 -9.97821 -9.95767 -9.94193 -9.93971 -9.93349 -9.93270 -9.93108 -9.92450 -9.90110 -9.88594 -9.88358 -9.88195 -9.88120 -9.87963 -9.87588 -9.18970 -7.01546 -7.00176 -7.00138 -0.94521 -0.82167 -0.77708 -0.75682 -0.73512 -0.71637 -0.70020 -0.68443 -0.66634 -0.65494 -0.62673 -0.58424 -0.57675 -0.56812 -0.54717 -0.53104 -0.51110 -0.49461 -0.48298 -0.45835 -0.44048 -0.42479 -0.42014 -0.41504 -0.40830 -0.40176 -0.39539 -0.38951 -0.38022 -0.37124 -0.36435 -0.36041 -0.35217 -0.35097 -0.34151 -0.33488 -0.33236 -0.32252 -0.32016 -0.30311 -0.29730 -0.29253 -0.28866 -0.28763 -0.27699 -0.27281 -0.27090 -0.26289 -0.25787 -0.25086 -0.23990 -0.23861 -0.23265 -0.21591 -0.07365 -0.06025 -0.04230 -0.02318 0.03409 0.03911 0.04835 0.06048 0.06959 0.08163 0.08582 0.09699 0.09962 0.10548 0.10794 0.11058 0.11927 0.12289 0.12956 0.13476 0.14268 0.14507 0.14587 0.14829 0.15179 0.15568 0.16210 0.16716 0.17439 0.17958 0.18135 0.18549 0.18810 0.19304 0.19846 0.20030 0.20420 0.21044 0.21549 0.22084 0.22854 0.23437 0.23511 0.24306 0.25108 0.25594 0.26469 0.26748 0.27814 0.28212 0.28671 0.29078 0.29442 0.29886 0.30839 0.32031 0.32335 0.33061 0.33551 0.34073 0.34907 0.35474 0.35742 0.35829 0.36427 0.37079 0.37563 0.38076 0.38737 0.39079 0.39973 0.40847 0.41185 0.41883 0.42408 0.43849 0.45132 0.46037 0.46795 0.47110 0.47918 0.48381 0.49416 0.50008 0.50378 0.51292 0.51456 0.52460 0.53740 0.54249 0.55551 0.57326 0.58902 0.60534 0.61207 0.61948 0.64766 0.65271 0.68740 0.68853 0.72423 0.72848 0.77311 0.78292 0.81021 0.85951 0.86512 0.87572 0.88402 0.90868 0.92260 0.94425 0.95057 0.95682 0.96450 0.98292 0.99352 1.01217 1.02439 1.03595 1.04276 1.05737 1.06537 1.07500 1.08699 1.08847 1.09677 1.11104 1.12443 1.12974 1.14323 1.14556 1.15956 1.17763 1.19968 1.20681 1.23258 1.24377 1.27856 1.28880 1.30023 1.32144 1.34798 1.37947 1.40347 1.47808 1.53282 1.77812 5.86831 5.89991 5.90219 6.56286 8.80064 22.27949 22.47281 22.49674 22.52630 22.55408 22.56918 22.58710 22.61551 22.63265 22.63875 22.66200 22.67058 22.67929 22.68414 22.70741 22.76241 41.54975 217.70147 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 Br Cl O 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 H H -0.025080 -0.059218 -0.281148 -0.039333 -0.389633 -0.396185 -0.324792 -0.362206 -0.359045 -0.733046 -0.073688 -0.698397 0.449458 -0.739253 -0.409041 -0.369417 -0.075741 -0.208195 -0.238340 0.183045 0.176425 0.230777 0.208965 0.214944 0.198158 0.214824 0.178027 0.196526 0.201142 0.194555 0.231859 0.215493 0.210505 0.224403 0.208256 0.209209 0.215922 0.292922 0.294270 0.264158 0.269491 0.238163 0.260260 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 Br Cl O C C C C C C C C C C C C C C C C -0.025080 -0.059218 -0.281148 0.143712 0.017569 0.027725 0.088190 0.012347 0.036652 -0.075188 0.150714 -0.065009 0.449458 -0.152061 -0.144883 -0.099925 -0.075741 0.029968 0.021920 0.00000 -1.50424000e-01 -9.18319460e-01 2.02421331e-01 2.65102604e+02 2.85184048e+01 1.87515499e+02 9.67831718e+00 -2.22645906e+01 1.56931580e+02 -9.5723 -6.9722 -6.1318 -0.0003 0.0017 0.0023 8.6257 14.7780 25.4786 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 7.7680 14.5358 25.2046 38.4490 49.5726 56.0554 68.3878 71.1171 85.9399 118.4563 119.5943 140.6111 157.8539 183.8254 185.2410 213.7952 221.6356 229.0184 233.0302 258.7210 292.9116 307.9983 324.7249 376.6668 412.4660 414.3408 442.9765 468.0408 496.2203 532.3043 582.1488 611.3306 644.3690 692.0005 712.3933 724.4268 761.0383 773.0607 790.2704 801.4164 831.5079 849.3535 890.2039 893.8455 908.2990 922.0616 924.1714 942.7252 980.9671 985.7554 992.5284 1016.1158 1017.3879 1035.2114 1049.8033 1068.7210 1071.9438 1078.7221 1081.9185 1089.9830 1118.6061 1132.1297 1161.8938 1173.2375 1174.6951 1192.8278 1209.7624 1219.7683 1226.3471 1242.2059 1264.6183 1272.6978 1274.4871 1290.9105 1302.4406 1304.7122 1315.2161 1318.5528 1346.1697 1347.3370 1359.8280 1375.1863 1383.5377 1387.9441 1389.1329 1418.0415 1425.9584 1459.2028 1461.3565 1465.4959 1469.2092 1472.5856 1476.3417 1477.1811 1482.0200 1487.7232 1495.1252 1577.2071 1603.3606 2930.2088 2946.3964 2952.2674 2952.7854 2960.0414 2968.8434 2971.4755 2972.2859 2988.0537 2992.8869 2997.4657 3019.4122 3038.0351 3041.1485 3060.5572 3065.3665 3067.7534 3070.6056 3073.3924 3139.2870 3143.9062 3149.7385 3158.1771 3175.8817 4.4292 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