Gaussian 09 GINC-KIMIK2070 CBGUSER 000208144 EM64L-G09RevD.01 10-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 332.35739999999976 0 1 AuxInfo=1/0/N:11,24,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46SSNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s9;s1s10;s12;s10;s1s14;s13;s2s15;s14;s17s18;s16;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25453.inp" -scrdir="/scratch/" chk=000208144.chk nprocshared=4 mem=3GB #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 000208144 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 32 32 14 14 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 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 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 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 13 16 18 24 5 6 9 7 8 11 7 25 26 8 27 28 29 30 31 32 10 12 13 15 33 34 35 14 36 17 16 19 18 37 21 20 38 20 22 39 40 23 41 23 42 43 44 45 46 1.7631 1.7633 1.7573 1.8039 1.5022 1.4975 1.4388 1.5001 1.4998 1.4929 1.5407 1.1138 1.1114 1.5427 1.1117 1.1136 1.1114 1.1116 1.1113 1.1116 1.4903 1.3523 1.3989 1.4083 1.1023 1.0997 1.1021 1.4627 1.0936 1.3976 1.403 1.4097 1.3926 1.0916 1.3956 1.3955 1.0917 1.4027 1.3948 1.0881 1.0908 1.397 1.0908 1.4011 1.0895 1.0876 1.0956 1.0995 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 13 18 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 10 9 9 13 4 4 4 33 33 34 9 9 14 1 1 10 12 12 16 10 10 18 1 1 14 13 13 20 2 2 15 14 14 22 17 17 18 16 16 23 19 19 23 21 21 22 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 24 6 9 9 8 11 11 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 12 12 13 15 15 33 34 35 34 35 35 14 36 36 10 17 17 16 19 19 18 37 37 14 21 21 20 38 38 15 20 20 22 39 39 18 40 40 23 41 41 23 42 42 22 43 43 44 45 46 45 46 46 99.4613 105.7881 110.1943 114.1581 116.7744 109.5574 110.4938 110.4816 109.3298 111.2746 109.7205 109.8944 109.3584 107.2257 109.0948 108.9622 112.1301 109.0282 109.6924 107.8788 109.3297 113.1108 108.1798 109.8489 108.9975 107.2718 109.4627 108.1798 113.0568 108.9587 109.7549 107.3242 112.4192 123.3456 123.9099 121.6994 119.5252 118.7718 108.8923 115.1627 108.9377 108.3554 106.7786 108.3959 126.9807 120.6633 112.3432 119.7283 118.7535 121.5114 122.0965 119.6568 118.1517 119.5885 118.7235 121.6849 119.5824 118.5704 121.8435 119.5698 120.3666 120.0612 123.4998 115.1454 121.3354 120.3472 119.5819 120.0703 119.1939 119.9088 120.8923 119.2723 120.5376 120.1901 120.5407 119.7742 119.6851 119.8397 120.0887 120.0709 112.2773 107.2006 112.1872 108.1 108.9656 107.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 16 16 13 13 24 24 18 18 18 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 12 12 3 3 10 10 9 9 15 15 9 9 13 13 9 9 36 36 1 1 10 10 12 12 19 19 12 12 16 16 10 10 37 37 1 1 14 14 13 13 38 38 2 2 15 15 14 14 39 39 16 16 41 41 19 19 42 42 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 22 13 13 16 16 18 18 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 10 17 14 21 15 20 44 45 46 7 25 26 7 25 26 8 27 28 8 27 28 10 12 10 12 5 29 30 5 29 30 6 31 32 6 31 32 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 13 15 13 15 14 36 14 36 1 17 1 17 18 37 18 37 16 19 16 19 20 38 20 38 1 21 1 21 22 39 22 39 2 20 2 20 23 41 23 41 18 40 18 40 17 40 17 40 23 42 23 42 22 43 22 43 21 43 21 43 -64.5895 114.4768 63.9249 -116.7682 16.5821 -165.0045 -68.0773 173.3502 55.0414 59.6746 -61.8975 179.602 -166.6132 71.8147 -46.6858 -59.6443 -178.5755 62.0732 167.9777 49.0465 -70.3048 56.9288 -129.397 -172.5224 1.1519 60.3587 -62.3874 178.9326 -177.69 59.5638 -59.1161 -60.5531 -179.1555 62.132 177.4884 58.8859 -59.8266 61.1894 -60.715 177.2928 -177.405 60.6905 -61.3017 -59.5688 65.1017 -177.6324 62.8333 -172.4962 -55.2302 -179.7185 -55.048 62.218 59.847 177.9647 -64.7825 178.737 -63.1453 54.1075 -63.3355 54.7823 172.0351 -134.23 45.0761 52.1375 -128.5564 -175.6469 5.7631 -2.6964 178.7135 -3.4836 177.4766 177.2052 -1.8346 -178.0275 1.3406 1.299 -179.333 -48.708 134.9035 129.9808 -46.4077 -178.2291 1.2127 0.8198 -179.7384 3.2256 -176.0579 179.6662 0.3827 176.2175 -4.0532 -0.3127 179.4166 178.5409 0.2224 -0.8079 -179.1263 -179.1759 0.8778 0.1146 -179.8317 0.7258 179.9171 -178.7177 0.4736 -179.6992 1.1176 -1.2482 179.5687 -0.2505 179.8116 -179.9785 0.0836 -0.6844 179.6346 179.262 -0.419 0.7572 -179.5617 -179.3048 0.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 16556 LenP2D= 50487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.25D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00462 0.00486 0.00676 0.00735 0.00989 0.01245 0.01339 0.01579 0.01674 0.01784 0.01855 0.01864 0.01901 0.01937 0.01989 0.02048 0.02055 0.02075 0.02086 0.02097 0.02115 0.02118 0.02125 0.02132 0.02138 0.02183 0.02272 0.02393 0.02530 0.02974 0.04339 0.04412 0.04692 0.04955 0.05318 0.05594 0.06021 0.06095 0.06846 0.07258 0.07719 0.08814 0.08860 0.08919 0.08978 0.09128 0.09699 0.09735 0.10578 0.12702 0.14218 0.14637 0.15767 0.15785 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16019 0.16031 0.16085 0.16172 0.16475 0.17401 0.19279 0.20320 0.21194 0.21639 0.21912 0.22043 0.22464 0.22650 0.23473 0.23792 0.24584 0.24864 0.24996 0.25415 0.25755 0.27069 0.27192 0.28201 0.28317 0.29536 0.30154 0.30601 0.31568 0.32169 0.32215 0.32321 0.32416 0.32426 0.32444 0.32448 0.32491 0.32625 0.33060 0.33352 0.33435 0.33509 0.33685 0.33904 0.34090 0.34194 0.34486 0.34629 0.34709 0.34723 0.34794 0.34865 0.35032 0.35085 0.35465 0.38691 0.39839 0.41293 0.41724 0.41812 0.43379 0.44337 0.45055 0.45315 0.45815 0.46044 0.46371 0.46525 0.49294 0.55528 RFO step: Lambda=-7.48180490D-08. 1 2 0.00057628 0.00000047 0.00000024 0.00000003 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 R47 R48 R49 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 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.48079 3.48922 3.46693 3.54364 2.81477 2.78964 2.69308 2.79563 2.79537 2.78705 2.90154 2.10283 2.08155 2.91127 2.08740 2.10618 2.12309 2.08953 2.09026 2.12025 2.83072 2.61550 2.68138 2.69390 2.08746 2.11641 2.08767 2.78087 2.07296 2.67407 2.69700 2.69972 2.66136 2.06675 2.66895 2.65916 2.06834 2.68334 2.66125 2.07278 2.07027 2.66947 2.06911 2.67456 2.07061 2.06989 2.08245 2.08054 2.08097 1.72149 1.78819 1.95338 2.05477 2.09540 1.92510 1.96860 1.96545 1.93324 1.91508 1.90783 1.89929 1.92062 1.88718 1.92458 1.90129 1.94545 1.89688 1.90434 1.89038 1.92390 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0.00003 -0.00006 -0.00006 -0.00001 -0.00001 -0.00004 -0.00003 -0.00019 -0.00019 -0.00001 -0.00002 -0.00010 -0.00004 -0.00007 -0.00001 0.00002 -0.00005 0.00002 -0.00005 0.00006 0.00013 0.00000 0.00007 3.48107 3.48955 3.46719 3.54395 2.81490 2.78970 2.69311 2.79564 2.79540 2.78703 2.90150 2.10279 2.08157 2.91125 2.08745 2.10617 2.12310 2.08954 2.09029 2.12028 2.83076 2.61544 2.68134 2.69394 2.08745 2.11645 2.08765 2.78092 2.07296 2.67401 2.69688 2.69971 2.66136 2.06675 2.66893 2.65921 2.06832 2.68326 2.66126 2.07279 2.07026 2.66948 2.06909 2.67455 2.07058 2.06988 2.08240 2.08050 2.08094 1.72128 1.78802 1.95344 2.05470 2.09533 1.92513 1.96856 1.96548 1.93316 1.91502 1.90775 1.89944 1.92063 1.88725 1.92459 1.90125 1.94544 1.89699 1.90434 1.89030 1.92390 1.94634 1.89989 1.90274 1.90732 1.88289 1.94107 1.89931 1.94459 1.90034 1.89507 1.88210 1.98493 2.11331 2.17478 2.16845 2.05363 2.06096 1.91312 1.97820 1.91491 1.88517 1.88469 1.88525 2.26864 2.03728 1.97538 2.11840 2.06334 2.10099 2.17125 2.06981 2.03948 2.12225 2.03735 2.12358 2.09796 2.06074 2.12107 2.11092 2.07784 2.09443 2.16200 2.03409 2.08708 2.12813 2.06527 2.08973 2.08385 2.09569 2.10361 2.09947 2.07969 2.10392 2.09417 2.09241 2.09660 2.08356 2.09508 2.10452 1.93460 1.83795 1.93212 1.91223 1.93239 1.91220 -1.11524 2.05873 1.09029 -2.13860 -0.00209 -3.13984 -1.07007 -3.13660 1.08137 0.96940 -1.12799 3.08844 -2.77911 1.40668 -0.66008 -0.95341 -3.03381 1.16453 2.81094 0.73053 -1.35431 0.97429 -2.31334 -2.82497 0.17058 1.01831 -1.09773 3.11011 -3.05040 1.11674 -0.95861 -1.01697 -3.11028 1.09996 3.05003 0.95672 -1.11622 1.00307 -1.10444 3.06986 -3.08727 1.08841 -1.02048 -0.99126 1.15058 -3.07855 1.11541 -3.02594 -0.97188 -3.10268 -0.96085 1.09321 0.97806 3.07076 -1.16759 3.06106 -1.12943 0.91541 -1.16416 0.92855 2.97338 -2.51266 0.64762 0.78093 -2.34198 -3.01805 0.05229 -0.03903 3.03132 0.04032 -3.13435 -3.12003 -0.01151 -3.13702 0.00550 0.02208 -3.11859 -0.73208 2.49023 2.47874 -0.58214 3.09895 -0.04059 -0.01060 3.13305 -0.04638 -3.09760 3.01577 -0.03544 3.08901 -0.06318 0.02205 -3.13014 3.13511 -0.01044 -0.00746 3.13018 -3.02512 0.10060 0.02796 -3.12951 0.02253 -3.12808 -3.12114 0.01143 3.12590 -0.00663 -0.01202 3.13863 -0.00097 3.13809 -3.13182 0.00724 -0.00547 3.12859 -3.13096 0.00310 -0.00777 3.14139 3.13636 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.003351 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.614868e-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 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 13 16 18 24 5 6 9 7 8 11 7 25 26 8 27 28 29 30 31 32 10 12 13 15 33 34 35 14 36 17 16 19 18 37 21 20 38 20 22 39 40 23 41 23 42 43 44 45 46 1.842 1.8464 1.8346 1.8752 1.4895 1.4762 1.4251 1.4794 1.4792 1.4748 1.5354 1.1128 1.1015 1.5406 1.1046 1.1145 1.1235 1.1057 1.1061 1.122 1.498 1.3841 1.4189 1.4256 1.1046 1.12 1.1047 1.4716 1.097 1.4151 1.4272 1.4286 1.4083 1.0937 1.4123 1.4072 1.0945 1.42 1.4083 1.0969 1.0955 1.4126 1.0949 1.4153 1.0957 1.0953 1.102 1.101 1.1012 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 13 18 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 10 9 9 13 4 4 4 33 33 34 9 9 14 1 1 10 12 12 16 10 10 18 1 1 14 13 13 20 2 2 15 14 14 22 17 17 18 16 16 23 19 19 23 21 21 22 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 24 6 9 9 8 11 11 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 12 12 13 15 15 33 34 35 34 35 35 14 36 36 10 17 17 16 19 19 18 37 37 14 21 21 20 38 38 15 20 20 22 39 39 18 40 40 23 41 41 23 42 42 22 43 43 44 45 46 45 46 46 98.6339 102.4555 111.9205 117.7296 120.0577 110.3004 112.7924 112.6118 110.7665 109.7258 109.3106 108.8216 110.0434 108.1275 110.2703 108.936 111.4661 108.6835 109.1106 108.3106 110.2314 111.519 108.8558 109.0161 109.2813 107.8828 111.2158 108.8219 111.4176 108.8772 108.5792 107.8396 113.7204 121.0892 124.6042 124.24 117.6621 118.0898 109.612 113.3427 109.7168 108.0149 107.9803 108.0193 129.9857 116.7259 113.1807 121.3763 118.2268 120.371 124.4013 118.5913 116.8562 121.5965 116.7364 121.6671 120.2061 118.0761 121.5228 120.9493 119.0481 120.0024 123.8802 116.5418 119.5776 121.9323 118.3306 119.7343 119.3972 120.0752 120.5256 120.2943 119.1555 120.5438 119.9879 119.8887 120.1232 119.3787 120.0429 120.577 110.8562 105.3115 110.7069 109.5558 110.7089 109.5563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 16 16 13 13 24 24 18 18 18 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 12 12 3 3 10 10 9 9 15 15 9 9 13 13 9 9 36 36 1 1 10 10 12 12 19 19 12 12 16 16 10 10 37 37 1 1 14 14 13 13 38 38 2 2 15 15 14 14 39 39 16 16 41 41 19 19 42 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 13 13 16 16 18 18 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 10 17 14 21 15 20 44 45 46 7 25 26 7 25 26 8 27 28 8 27 28 10 12 10 12 5 29 30 5 29 30 6 31 32 6 31 32 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 13 15 13 15 14 36 14 36 1 17 1 17 18 37 18 37 16 19 16 19 20 38 20 38 1 21 1 21 22 39 22 39 2 20 2 20 23 41 23 41 18 40 18 40 17 40 17 40 23 42 23 42 22 43 22 43 21 43 21 -63.884 117.9619 62.465 -122.5323 -0.0427 -179.8329 -61.3821 -179.786 61.8864 55.544 -64.6224 176.9614 -159.2214 80.6122 -37.804 -54.6302 -173.8219 66.7187 161.0424 41.8507 -77.6088 55.8291 -132.5613 -161.8461 9.7636 58.3382 -62.8999 178.1889 -174.784 63.978 -54.9333 -58.2675 -178.2006 63.0245 174.7541 54.821 -63.9539 57.4777 -63.2759 175.8898 -176.8831 62.3633 -58.471 -56.7918 65.9268 -176.3849 63.9127 -173.3687 -55.6803 -177.7765 -55.058 62.6304 56.0446 175.9449 -66.8934 175.3898 -64.7099 52.4518 -66.6955 53.2048 170.3665 -143.969 37.0873 44.7631 -134.1807 -172.9128 3.0162 -2.2533 173.6757 2.2882 -179.5969 -178.7723 -0.6573 -179.7256 0.3195 1.2642 -178.6907 -41.9298 142.6883 142.0255 -33.3564 177.5637 -2.3197 -0.6097 179.5068 -2.6599 -177.4869 172.7951 -2.0319 176.9894 -3.6157 1.2598 -179.3453 179.6172 -0.5987 -0.4301 179.3539 -173.3277 5.7621 1.6056 -179.3046 1.2915 -179.2254 -178.8262 0.6569 179.1118 -0.369 -0.6879 179.8314 -0.0496 179.8017 -179.4362 0.4151 -0.315 179.2576 -179.392 0.1805 -0.4486 179.9811 179.7004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 332.35739999999976 AuxInfo=1/0/N:11,24,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46SSNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s9;s1s10;s12;s10;s1s14;s13;s2s15;s14;s17s18;s16;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.285392 0.000000 4.273532 5.454043 0.000000 6.747852 7.204849 2.898992 0.000000 4.476653 5.524409 1.502219 2.480745 0.000000 5.261047 6.804147 1.497478 2.484156 2.460124 0.000000 6.012203 5.940492 2.482492 1.500064 1.540737 2.902101 0.000000 6.614949 7.139374 2.476617 1.499813 2.896456 1.542654 2.450692 0.000000 3.068763 5.282739 1.438807 4.301082 2.469000 2.500759 3.783683 3.802918 0.000000 2.740729 4.072613 2.434482 5.149933 2.930964 3.811757 4.231849 4.879610 1.490297 0.000000 8.200961 7.954321 4.286543 1.492950 3.814101 3.816869 2.459112 2.458724 5.717374 6.471336 0.000000 3.065851 6.364474 2.457238 5.096761 3.597687 2.864357 4.880316 4.369248 1.352320 2.509671 6.534423 0.000000 1.763126 4.523764 3.617960 6.212048 3.813122 4.936078 5.226418 6.090501 2.523642 1.398880 7.566732 3.148913 0.000000 2.742303 6.762311 3.840558 6.549278 4.878435 4.315604 6.246919 5.819462 2.519540 3.064914 7.992160 1.462714 3.191707 0.000000 4.043791 2.780116 2.904884 5.288940 3.314187 4.311946 4.217262 5.034140 2.504578 1.408306 6.405667 3.621048 2.415917 4.214212 0.000000 1.763288 6.791172 4.566947 7.277695 5.281323 5.289623 6.771785 6.778329 3.164752 3.198711 8.750507 2.507753 2.690704 1.403009 4.442164 0.000000 2.726303 3.987447 4.761817 7.199612 4.764703 6.172015 6.033805 7.192218 3.811648 2.440074 8.455403 4.503484 1.397624 4.397286 2.807820 3.704014 0.000000 4.531911 1.757332 4.231905 6.414401 4.366370 5.673947 5.178505 6.314257 3.781267 2.420632 7.430935 4.828377 2.769424 5.169267 1.392609 5.102366 2.413367 0.000000 4.042730 7.590361 4.844362 7.458805 6.059558 5.056112 7.316591 6.512896 3.657761 4.251923 8.844281 2.483423 4.461360 1.409711 5.199156 2.412890 5.544171 6.135588 0.000000 4.027860 2.674029 5.012497 7.288580 4.997772 6.486334 6.012079 7.290734 4.307318 2.817559 8.394238 5.203610 2.413651 5.265198 2.436895 4.819705 1.395493 1.402652 6.305339 0.000000 2.722270 7.623832 5.945051 8.668798 6.664505 6.627939 8.159493 8.130080 4.528924 4.422412 10.141702 3.791912 3.721350 2.445891 5.545034 1.395629 4.398132 6.003469 2.805054 5.529471 0.000000 4.539745 8.339973 6.154252 8.816797 7.292655 6.435717 8.613200 7.903684 4.878476 5.229039 10.218453 3.764725 5.144800 2.433028 6.162599 2.776577 6.027539 6.899094 1.394801 6.860495 2.421258 0.000000 4.024253 8.364789 6.624526 9.357965 7.557487 7.117127 8.989295 8.624074 5.237255 5.307268 10.808524 4.279969 4.850078 2.819047 6.320163 2.409543 5.544051 6.850158 2.427915 6.526982 1.396965 1.401125 0.000000 7.077629 1.803870 5.227001 6.741380 5.579135 6.325337 5.715871 6.440383 5.311992 4.492699 7.331165 6.332825 5.372648 6.906792 3.098157 7.288138 5.236808 2.840273 7.538305 4.119747 8.209382 8.426935 8.743759 0.000000 4.295984 6.452370 2.170571 2.754118 1.113795 2.747821 2.186851 3.325850 2.859395 3.470704 4.120032 3.718504 4.060698 4.939590 4.161155 5.226493 5.089448 5.162122 6.171510 5.568536 6.588402 7.357269 7.540480 6.641321 0.000000 4.137182 4.712389 2.149086 3.443657 1.111390 3.426733 2.178135 3.898290 2.648612 2.495218 4.627743 3.918942 3.195249 4.994203 2.728766 5.161621 3.910759 3.529778 6.257747 4.051405 6.486690 7.385593 7.490280 5.064862 1.791334 0.000000 5.514855 7.025448 2.135489 3.443724 3.421770 1.111729 3.896305 2.175782 2.696201 4.058971 4.625737 2.674649 5.217871 3.999409 4.531290 5.180812 6.475745 5.923604 4.454236 6.778714 6.426249 5.846813 6.705015 6.388809 3.765110 4.264042 0.000000 5.152801 7.630847 2.176880 2.759187 2.760689 1.113558 3.337855 2.185752 2.898418 4.282257 4.121846 2.987846 5.183445 4.365727 5.034975 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1.425115 4.312377 2.494997 2.513484 3.783229 3.794802 0.000000 2.850914 4.194317 2.447924 5.141261 2.998423 3.807901 4.228424 4.832129 1.497954 0.000000 8.592292 7.524739 4.299940 1.474844 3.806715 3.819718 2.460533 2.457838 5.724701 6.453454 0.000000 3.210964 6.514602 2.446143 5.139595 3.644488 2.888287 4.908256 4.382579 1.384062 2.552317 6.566240 0.000000 1.841955 4.664866 3.713255 6.380319 4.051267 5.045082 5.389867 6.166264 2.578578 1.418924 7.715560 3.205771 0.000000 2.845648 7.055091 3.858703 6.609108 4.987717 4.329274 6.313502 5.815812 2.588197 3.182468 8.032170 1.471573 3.291198 0.000000 4.160146 2.868779 2.852692 5.061759 3.223440 4.186240 4.010397 4.813957 2.501763 1.425552 6.167417 3.684367 2.439342 4.387233 0.000000 1.846414 7.084241 4.663430 7.485880 5.522303 5.417197 6.965374 6.886158 3.268797 3.319744 8.934439 2.564292 2.796991 1.427193 4.605223 0.000000 2.803697 4.099801 4.845730 7.329688 4.998165 6.248730 6.173609 7.216580 3.861533 2.458876 8.560767 4.571586 1.415058 4.531435 2.805879 3.846615 0.000000 4.672825 1.834621 4.223146 6.210838 4.351202 5.577436 5.009896 6.099071 3.815128 2.473729 7.190830 4.923665 2.832141 5.387712 1.408329 5.316956 2.440904 0.000000 4.149147 8.037701 4.851143 7.426298 6.132130 4.984923 7.336794 6.423693 3.752882 4.447111 8.789135 2.493729 4.624056 1.428629 5.492604 2.433114 5.763776 6.488908 0.000000 4.130790 2.776742 5.059317 7.264072 5.127601 6.480778 6.017838 7.198500 4.352322 2.856223 8.337111 5.288787 2.455729 5.451150 2.444148 5.005853 1.407169 1.419960 6.611060 0.000000 2.803326 8.023943 6.049894 8.877029 6.932676 6.737335 8.371891 8.216708 4.650730 4.593133 10.322010 3.850553 3.883418 2.477773 5.778558 1.412347 4.627251 6.311991 2.812237 5.816037 0.000000 4.659709 8.888337 6.195743 8.824106 7.427558 6.391526 8.683148 7.830226 5.004769 5.470325 10.193760 3.803107 5.359949 2.480417 6.515967 2.819439 6.322624 7.337051 1.408273 7.255767 2.441366 0.000000 4.129497 8.883822 6.710276 9.479508 7.779146 7.159340 9.147157 8.636991 5.375559 5.534849 10.897611 4.340481 5.059795 2.871329 6.642411 2.450117 5.836942 7.261455 2.445152 6.907112 1.412625 1.415315 0.000000 7.233995 1.875215 4.911059 5.748666 5.006483 5.817723 4.789673 5.628837 5.228477 4.506235 6.202871 6.390549 5.445363 7.199840 3.095740 7.585982 5.326126 2.892454 8.053109 4.228009 8.662844 9.083706 9.363668 0.000000 4.859311 6.465361 2.139106 2.745786 1.112770 2.753377 2.167546 3.299128 2.940948 3.626793 4.082972 3.820493 4.449291 5.129739 4.145703 5.609417 5.491207 5.243676 6.280508 5.833119 7.004750 7.550646 7.870768 6.106115 0.000000 4.431846 4.734868 2.125347 3.427348 1.101507 3.403350 2.174898 3.865222 2.633319 2.548827 4.623781 3.928996 3.411279 5.087489 2.665388 5.364537 4.151510 3.562118 6.356226 4.217645 6.739673 7.555135 7.725767 4.607559 1.792846 0.000000 5.721869 6.858327 2.111322 3.431737 3.404040 1.104606 3.867888 2.164211 2.681017 4.000471 4.614756 2.674130 5.225810 3.953803 4.386515 5.211815 6.440496 5.781535 4.336773 6.685637 6.425273 5.734946 6.652290 5.986819 3.770384 4.219374 0.000000 5.613661 7.576307 2.150722 2.796255 2.794031 1.114541 3.362346 2.177127 2.966006 4.366933 4.122864 3.057128 5.426853 4.443405 4.985545 5.494774 6.720143 6.366686 5.078139 7.127775 6.791714 6.453153 7.208067 6.838152 2.626070 3.793676 1.798866 0.000000 6.645332 4.812352 2.786428 2.161053 2.178058 3.328465 1.123492 2.734716 3.976889 4.166523 2.785636 5.193492 5.399139 6.533634 3.580267 7.181535 6.013321 4.449869 7.522132 5.620247 8.555586 8.845216 9.310175 3.755430 3.093547 2.476675 4.094876 4.061020 0.000000 6.852997 6.064478 3.439326 2.113897 2.168274 3.890500 1.105729 3.382901 4.626034 4.923236 2.666030 5.775124 5.925424 7.148149 4.698265 7.671234 6.595292 5.512718 8.248683 6.417352 9.077658 9.570286 9.946033 5.322491 2.462658 2.521249 4.913462 4.169913 1.802167 0.000000 7.727826 7.866056 3.422294 2.113636 3.867297 2.167848 3.383010 1.106121 4.643063 5.807673 2.661298 4.989053 7.118655 6.374807 5.862989 7.546872 8.229292 7.167724 6.801844 8.261123 8.829064 8.196422 9.121693 6.594893 4.097828 4.905320 2.515457 2.450890 3.745311 4.209750 0.000000 7.206920 6.200005 2.774607 2.158507 3.313529 2.175708 2.733496 1.121989 3.990518 4.811262 2.779884 4.673605 6.215881 6.029276 4.507214 7.102867 7.135534 5.708186 6.585398 6.933222 8.397943 7.964209 8.784009 4.830914 4.011254 4.111385 2.437355 3.093462 2.559624 3.743522 1.800768 0.000000 8.926459 7.834207 4.894390 2.118736 4.084320 4.605802 2.695756 3.407966 6.291577 6.908014 1.104637 7.212745 8.073617 8.677023 6.622945 9.465387 8.846758 7.538947 9.538831 8.613346 10.871676 10.932984 11.547182 6.632221 4.220992 4.777213 5.509829 4.785023 3.130788 2.424914 3.662550 3.789781 0.000000 8.965768 7.064672 4.608586 2.176791 4.237926 4.241508 2.804420 2.793978 6.000473 6.577908 1.119957 6.916482 7.894123 8.348772 6.061863 9.260860 8.624514 6.981570 9.074188 8.231358 10.630750 10.467352 11.184546 5.572353 4.753119 4.920832 4.888249 4.779954 2.663815 3.098770 3.082051 2.649218 1.799927 0.000000 9.225777 8.497249 4.892546 2.120142 4.588010 4.098559 3.410387 2.701760 6.299962 7.198381 1.104745 6.961053 8.476616 8.419217 7.013329 9.424514 9.414841 8.116305 9.043376 9.262989 10.786138 10.450402 11.256446 7.112912 4.727707 5.510651 4.777733 4.248028 3.799595 3.662412 2.429101 3.138262 1.787205 1.800064 0.000000 4.150762 7.323973 2.624968 4.873393 3.864619 2.464298 4.962474 3.980542 2.117675 3.510544 6.260837 1.096962 4.270466 2.153997 4.512409 3.408557 5.646206 5.833886 2.677712 6.315485 4.572694 4.052006 4.835479 6.970580 3.901672 4.414315 2.116621 2.408338 5.360556 5.860181 4.372846 4.415008 6.970335 6.693135 6.490843 0.000000 5.002532 3.063037 2.501391 4.338834 2.980034 3.626705 3.426135 3.998892 2.636359 2.152013 5.339650 3.829935 3.413435 4.758386 1.093678 5.256824 3.898934 2.190147 5.725358 3.448327 6.475388 6.867840 7.198322 2.593034 4.032089 2.719502 3.813393 4.571091 2.832526 4.244718 5.039501 3.538822 5.892305 5.133342 6.160889 4.445088 0.000000 2.895766 4.948310 5.805447 8.304914 5.912575 7.186914 7.142754 8.221424 4.743456 3.442851 9.557597 5.284314 2.168959 5.017063 3.900293 4.055159 1.094517 3.435687 6.204704 2.172182 4.566635 6.562063 5.849525 6.325745 6.284413 5.048922 7.370947 7.568518 7.041567 7.496777 9.216659 8.191018 9.799458 9.663409 10.407637 6.365747 4.993153 0.000000 5.015742 8.302125 4.766946 7.086593 6.149455 4.596792 7.195469 5.942614 3.927634 4.851435 8.373502 2.674349 5.302437 2.175176 5.759623 3.426390 6.487914 6.873164 1.096870 7.198114 3.909097 2.172240 3.437856 8.069278 6.324281 6.536802 3.785377 4.707431 7.374106 8.168932 6.180679 6.087021 9.201974 8.640506 8.520704 2.471609 5.785403 7.046102 0.000000 4.976075 2.881921 6.120192 8.198773 6.103180 7.543327 6.898385 8.192145 5.447782 3.951710 9.195826 6.366235 3.446138 6.445859 3.440884 5.894090 2.173809 2.190153 7.564566 1.095541 6.557464 8.105154 7.652832 4.621346 6.806440 5.141231 7.750745 8.204237 6.434834 7.211529 9.266414 7.875626 9.417786 9.030003 10.159469 7.401953 4.364452 2.503506 8.186274 0.000000 2.896819 8.272327 6.767757 9.593756 7.496289 7.583257 8.969246 9.045311 5.358980 5.075879 11.042903 4.729220 4.097872 3.459406 6.228259 2.168030 4.580358 6.565439 3.907045 5.842587 1.094926 3.439443 2.183220 9.117841 7.540280 7.172053 7.361460 7.625607 9.149298 9.590845 9.714572 9.230349 11.521358 11.356118 11.566868 5.517442 7.044888 4.261423 5.003903 6.451348 0.000000 5.754458 9.722130 7.005270 9.513764 8.304631 7.036792 9.488683 8.419431 5.905483 6.445559 10.835987 4.666128 6.414737 3.466941 7.416027 3.915112 7.354115 8.250733 2.172948 8.227761 3.436976 1.095717 2.181804 9.823570 8.434152 8.503486 6.270375 7.090177 9.633670 10.416236 8.678126 8.524225 11.631872 11.089274 11.011747 4.744038 7.682676 7.598852 2.498323 9.059371 4.350672 0.000000 4.977857 9.712962 7.801551 10.574724 8.856439 8.247146 10.232951 9.721704 6.457538 6.540449 11.991691 5.435651 5.961892 3.966652 7.611056 3.441788 6.597588 8.128604 3.441023 7.672312 2.178204 2.186341 1.095336 10.279532 8.936932 8.769124 7.715975 8.282639 10.382204 11.022231 10.188987 9.853214 12.642072 12.270937 12.343661 5.906648 8.201955 6.477153 4.346710 8.326987 2.517448 2.522412 0.000000 7.080993 2.490424 4.324275 4.808880 4.192837 5.207109 3.796211 4.885206 4.882283 4.321889 5.221296 6.137099 5.368215 7.121546 3.007708 7.559811 5.415785 3.097640 8.058654 4.455514 8.749371 9.190964 9.506163 1.101984 5.276796 3.854572 5.550270 6.176385 2.739499 4.261749 5.878602 4.181219 5.579741 4.637743 6.183341 6.636597 2.363332 6.447925 8.041158 4.969839 9.228218 9.967738 10.479085 0.000000 8.303839 2.412249 5.934054 6.463515 5.963320 6.752175 5.562188 6.397452 6.317682 5.601817 6.709044 7.468366 6.498092 8.270657 4.185583 8.658150 6.272003 3.834515 9.078118 5.074258 9.701773 10.087730 10.377325 1.100975 7.056799 5.579923 6.911620 7.786050 4.471743 6.001993 7.304020 5.526721 7.093247 5.945450 7.606906 8.016096 3.681655 7.224277 9.059264 5.293387 10.138977 10.792050 11.269054 1.799647 0.000000 7.094256 2.487847 4.654067 5.713909 5.071555 5.418787 4.953789 5.311665 4.894552 4.331196 6.247180 5.904495 5.369194 6.660039 3.012939 7.177913 5.410816 3.099725 7.363853 4.455150 8.211587 8.383618 8.772386 1.101201 6.179142 4.829407 5.397297 6.492791 3.964632 5.673962 6.210405 4.428446 6.840671 5.620928 7.047996 6.432486 2.364652 6.437288 7.301500 4.969061 8.759371 9.047793 9.680921 1.812526 1.799013 0.000000 0.2443364 0.1504763 0.1082690 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= 285 286 286 286 286 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 16488 LenP2D= 50210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 284 287 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1679.14513873458 -1679.25799139344 -0.112852658855 -1679.50262221744 -0.244630823996 -1679.49638439390 0.006237823536 -1679.52347091597 -0.027086522073 -1679.53068975897 -0.007218842994 -1679.53080527312 -0.000115514153 -1679.53083163322 -0.000026360097 -1679.53083473587 -0.000003102654 -1679.53100920235 -0.000174466476 -1679.53101738181 -0.000008179464 -1679.53101565590 0.000001725911 -1679.53101772403 -0.000002068128 -1679.53101776905 -0.000000045023 -1679.53101777052 -0.000000001470 -1679.53101777065 -0.000000000129 -1679.53101777069 -0.000000000043 -1679.53101777065 0.000000000044 -1679.53101777 18 1.673829301614e+03 -8.577020301038e+03 2.907490931509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.61657647e-01 -2.56625539e-01 1.03508886e+00 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 16 16 7 7 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 1 0.008092273 -0.012763321 -0.050369692 -0.010871614 0.039282225 -0.007501235 0.008760050 -0.011782879 -0.006166942 -0.009479788 0.010087925 0.011933397 -0.006583099 0.008024958 0.002237308 -0.002811408 0.007617924 0.007473584 0.004612713 -0.009561258 -0.010226157 0.004231649 -0.008741109 -0.010476531 -0.026603622 0.008894569 -0.003598813 -0.003540284 -0.007172842 0.007662376 0.008928614 -0.010024888 -0.011321180 0.011635667 -0.015658975 0.005576425 -0.003782324 0.007403889 0.003557499 -0.006369054 -0.003070013 0.007364203 -0.002079387 -0.007784104 0.002646446 0.008822521 0.001505134 0.009286638 0.000567940 0.009513727 -0.003821941 0.001227423 -0.004575806 0.001293074 -0.000034832 -0.003577486 0.002159354 0.006289106 0.004293419 -0.008578782 0.008994899 0.002961020 -0.002204475 0.006313684 -0.003282292 0.009885189 0.009939924 0.001548562 0.001167463 -0.009569933 -0.010936132 0.018720371 -0.000339829 -0.001187690 0.002794961 -0.000240569 -0.004814955 0.003455910 -0.001990558 0.001721877 -0.003320027 -0.000437714 0.001341252 -0.001174064 -0.000491332 0.001255416 0.004917396 0.001453024 -0.001180835 0.002468610 0.000411165 0.002245666 -0.001560481 -0.001342245 0.004507434 0.000914002 -0.000973668 0.001330276 -0.001554691 -0.002264866 0.007620186 0.007365878 -0.000154280 -0.001697211 0.001727275 -0.005005583 -0.000727770 0.002272098 -0.000724508 -0.001457351 0.000453337 0.001885702 -0.000737899 -0.000730197 -0.003008548 -0.002580878 0.003551520 -0.000652660 0.003284817 0.000252058 -0.000440056 0.001469400 -0.002625267 0.002344944 -0.001002883 0.003744385 0.005277515 0.001249849 0.000338794 -0.003400813 -0.003508300 -0.000914486 -0.000428010 0.001987014 -0.001113392 0.003831770 -0.001319661 0.002038804 0.050369692 0.008265269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.55171327390 -1679.55172426518 -0.000010991278 -1679.55172427820 -0.000000013019 -1679.55172435705 -0.000000078847 -1679.55172438220 -0.000000025154 -1679.55172438450 -0.000000002299 -1679.55172438469 -0.000000000189 -1679.55172438465 0.000000000044 -1679.55172438 8 1.672803621328e+03 -8.518672710884e+03 2.878771240451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V -88.092798 -88.080638 -14.016439 -13.997266 -9.945836 -9.942765 -9.934095 -9.931278 -9.930098 -9.928674 -9.927776 -9.927496 -9.926326 -9.926104 -9.918900 -9.917448 -9.913453 -9.912587 -9.910300 -9.904978 -9.903948 -9.903580 -9.902979 -9.895357 -7.693877 -7.682018 -5.717395 -5.712016 -5.705324 -5.702887 -5.700682 -5.690668 -0.876200 -0.838819 -0.796908 -0.781520 -0.742684 -0.719428 -0.708956 -0.703257 -0.689902 -0.672724 -0.670343 -0.642133 -0.625359 -0.598228 -0.589271 -0.581330 -0.566175 -0.545787 -0.537447 -0.519228 -0.509808 -0.486305 -0.467563 -0.447821 -0.441910 -0.428417 -0.423308 -0.420381 -0.419093 -0.410239 -0.404394 -0.397605 -0.395754 -0.391722 -0.389700 -0.385594 -0.373853 -0.364454 -0.362765 -0.356292 -0.344768 -0.342441 -0.340554 -0.332334 -0.331347 -0.319373 -0.316192 -0.309479 -0.306176 -0.305378 -0.300434 -0.291361 -0.284618 -0.271479 -0.251016 -0.234015 -0.228903 -0.217534 -0.196076 -0.180103 -0.172608 -0.166111 -0.068459 -0.042545 -0.036400 -0.034236 -0.001832 0.011374 0.029571 0.031001 0.042787 0.063027 0.069768 0.081695 0.088596 0.091175 0.106083 0.111756 0.114908 0.121283 0.125566 0.127412 0.128487 0.131768 0.137742 0.139395 0.143236 0.146243 0.148410 0.154047 0.156103 0.163040 0.169114 0.173114 0.174485 0.182900 0.183081 0.188912 0.194028 0.199790 0.206010 0.206826 0.216909 0.219536 0.224832 0.229152 0.233307 0.237528 0.242484 0.250664 0.252561 0.256758 0.264358 0.270334 0.275902 0.282171 0.285749 0.296039 0.299651 0.302483 0.310346 0.319380 0.328059 0.331790 0.335027 0.336470 0.338143 0.347323 0.348204 0.354024 0.358939 0.363524 0.366823 0.372345 0.378909 0.381053 0.383008 0.384669 0.389520 0.398484 0.401883 0.403056 0.410893 0.416797 0.419622 0.423099 0.425995 0.435518 0.439583 0.444444 0.450364 0.454554 0.462244 0.478152 0.483432 0.488926 0.504043 0.515289 0.520460 0.529668 0.542888 0.552398 0.557504 0.561098 0.566372 0.586736 0.591791 0.602441 0.607684 0.615303 0.618412 0.621081 0.630381 0.638168 0.645536 0.652633 0.669437 0.689696 0.705806 0.727116 0.743853 0.756375 0.767096 0.776322 0.801784 0.805824 0.826196 0.841077 0.849940 0.852150 0.890422 0.901855 0.908357 0.916342 0.924027 0.926648 0.937745 0.945521 0.956274 0.963518 0.970902 0.985828 0.999296 1.006356 1.020028 1.025404 1.037292 1.048303 1.061320 1.066934 1.082839 1.100986 1.108091 1.113699 1.133644 1.141482 1.147304 1.162560 1.173749 1.176085 1.186006 1.208320 1.223054 1.238797 1.243466 1.251028 1.269221 1.292548 1.315265 1.352776 1.430758 1.472143 1.483101 1.515331 1.524915 1.571556 5.122733 5.142571 5.159983 5.199628 5.233102 5.266317 7.442606 7.540133 22.278537 22.420305 22.503422 22.524491 22.534463 22.564267 22.568523 22.580043 22.584098 22.593441 22.616726 22.631552 22.667896 22.676744 22.683733 22.702991 22.722276 22.767851 22.789394 22.808758 31.521838 31.569380 191.696806 191.806170 121.096135 121.095966 22.047341 22.049506 15.955881 15.955346 15.954177 15.957278 15.954596 15.956483 15.957501 15.957237 15.957484 15.953290 15.954415 15.957590 15.954755 15.954664 15.952556 15.954609 15.955516 15.956135 15.954736 15.953422 18.392711 18.392368 17.452315 17.460848 17.452398 17.473410 17.459689 17.472975 1.698809 1.805077 1.564460 1.522479 1.756780 1.619812 1.803490 1.481501 1.595013 1.645080 1.592974 1.705327 1.763696 1.496862 1.751923 1.749751 1.536350 1.478865 1.503519 1.531293 1.509651 1.318671 1.245312 1.258774 1.350819 1.294129 1.237757 1.192210 1.123022 1.334238 1.387655 1.395741 1.179928 0.984779 1.299852 1.259321 1.259796 1.167685 1.387412 1.193645 1.187945 1.232767 1.371066 1.291824 1.197371 1.327761 1.187525 1.495742 1.435329 1.570292 1.502307 1.560124 1.623837 1.432315 1.440907 1.237677 1.290514 1.352283 1.746081 1.807113 1.639689 1.534551 1.473465 1.447351 1.477241 1.547715 1.861285 1.757378 2.228989 1.893261 2.361526 1.276090 1.374867 1.192499 1.362887 1.519345 1.412390 1.406556 1.424544 1.363699 1.435814 1.064696 1.261821 1.284210 1.145903 1.365896 1.183535 1.261507 1.332034 1.250690 1.292398 1.293935 1.338669 1.336942 1.370152 1.364133 1.443875 1.421728 1.300164 1.364031 1.504196 1.342790 1.287039 1.285352 1.142729 1.218791 1.201500 1.350155 1.379605 1.463291 1.473570 1.493416 1.494539 1.385853 1.366577 1.501635 1.613933 1.319775 1.505846 1.988205 1.619014 1.546255 1.901258 1.698746 1.744433 1.897428 1.603039 1.705440 2.057181 1.813750 1.775855 1.722955 1.626608 1.769141 1.622015 1.657313 1.256510 1.775024 1.982095 1.706664 1.840798 2.060716 1.836171 2.429680 1.972916 2.176298 1.898632 2.140526 2.195405 2.355880 2.064815 1.994063 2.026050 2.331371 2.056673 2.072801 2.449368 2.159380 1.957704 1.975020 2.192420 2.188709 2.417004 2.056720 1.894764 2.498108 2.395684 2.466173 2.469797 2.939780 2.246315 2.394221 2.631424 2.715856 2.407828 2.573077 2.120680 2.119010 2.467955 2.413440 2.398702 2.421682 2.485843 2.481697 2.377801 2.525260 2.779248 2.501168 2.811981 2.679041 2.845966 2.644780 2.587554 2.778122 2.865924 2.851299 2.932788 2.802770 2.891255 2.995255 2.661796 2.933014 2.948303 2.950279 2.553358 2.909748 2.863518 2.810823 2.858316 2.822937 2.701152 2.818961 3.020826 2.893014 2.746860 2.659508 2.873395 2.754249 2.756080 2.704381 2.673805 2.615807 2.967674 2.797372 2.906342 3.112858 2.852287 2.797787 2.946574 2.828272 2.876869 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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AuxInfo=1/0/N:11,24,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46SSNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s9;s1s10;s12;s10;s1s14;s13;s2s15;s14;s17s18;s16;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000208144 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.35739999999976 0 1 AuxInfo=1/0/N:11,24,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46SSNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s9;s1s10;s12;s10;s1s14;s13;s2s15;s14;s17s18;s16;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26212.inp" -scrdir="/scratch/" chk=000208144-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208144 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 32 32 14 14 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 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 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| 0.000320 0.000072 0.060873 0.018644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.180428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2287.5461231413 300 688 300 94 94 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 46 46 46 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 0 0 332.35739999999976 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6.228259 2.168030 4.580358 6.565440 3.907045 5.842587 1.094926 3.439443 2.183220 9.117842 7.540280 7.172053 7.361460 7.625607 9.149298 9.590845 9.714572 9.230349 11.521359 11.356118 11.566869 5.517442 7.044887 4.261423 5.003903 6.451348 0.000000 5.754458 9.722130 7.005270 9.513764 8.304631 7.036792 9.488683 8.419431 5.905483 6.445559 10.835987 4.666127 6.414737 3.466941 7.416027 3.915112 7.354115 8.250733 2.172949 8.227761 3.436975 1.095717 2.181804 9.823571 8.434152 8.503486 6.270375 7.090177 9.633670 10.416236 8.678126 8.524224 11.631872 11.089273 11.011747 4.744037 7.682675 7.598853 2.498323 9.059371 4.350672 0.000000 4.977857 9.712962 7.801552 10.574724 8.856440 8.247146 10.232952 9.721704 6.457539 6.540450 11.991692 5.435651 5.961893 3.966653 7.611057 3.441789 6.597588 8.128604 3.441024 7.672312 2.178205 2.186341 1.095337 10.279533 8.936933 8.769125 7.715976 8.282640 10.382204 11.022232 10.188987 9.853214 12.642073 12.270938 12.343662 5.906648 8.201955 6.477154 4.346711 8.326987 2.517449 2.522412 0.000000 7.080993 2.490424 4.324275 4.808880 4.192837 5.207109 3.796211 4.885206 4.882282 4.321889 5.221296 6.137099 5.368214 7.121545 3.007708 7.559811 5.415785 3.097640 8.058653 4.455514 8.749371 9.190964 9.506162 1.101984 5.276795 3.854571 5.550270 6.176385 2.739499 4.261748 5.878602 4.181219 5.579741 4.637743 6.183341 6.636597 2.363332 6.447924 8.041157 4.969838 9.228218 9.967738 10.479085 0.000000 8.303839 2.412249 5.934054 6.463515 5.963321 6.752175 5.562189 6.397452 6.317682 5.601817 6.709044 7.468367 6.498093 8.270657 4.185584 8.658150 6.272003 3.834515 9.078117 5.074257 9.701773 10.087730 10.377325 1.100975 7.056799 5.579923 6.911620 7.786050 4.471744 6.001993 7.304021 5.526721 7.093247 5.945451 7.606906 8.016096 3.681656 7.224277 9.059264 5.293387 10.138977 10.792050 11.269054 1.799648 0.000000 7.094256 2.487846 4.654067 5.713910 5.071556 5.418787 4.953790 5.311665 4.894552 4.331196 6.247181 5.904495 5.369193 6.660039 3.012939 7.177913 5.410816 3.099725 7.363852 4.455149 8.211587 8.383618 8.772386 1.101200 6.179141 4.829407 5.397296 6.492791 3.964633 5.673962 6.210406 4.428446 6.840672 5.620929 7.047997 6.432486 2.364652 6.437288 7.301500 4.969061 8.759371 9.047793 9.680921 1.812527 1.799013 0.000000 C20H22N2S2 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 0 0 332.35739999999976 AuxInfo=1/0/N:11,24,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46SSNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s9;s1s10;s12;s10;s1s14;s13;s2s15;s14;s17s18;s16;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2443365 0.1504763 0.1082690 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= 19306 NPrTT= 95834 LenC2= 16488 LenP2D= 50210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 288 288 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1679.17531425544 -1679.26732464915 -0.092010393711 -1679.51657585411 -0.249251204963 -1679.51303504781 0.003540806299 -1679.54035750696 -0.027322459147 -1679.55133444769 -0.010976940734 -1679.55148153728 -0.000147089589 -1679.55152401198 -0.000042474702 -1679.55153069078 -0.000006678802 -1679.55173044547 -0.000199754682 -1679.55173928525 -0.000008839780 -1679.55173603609 0.000003249151 -1679.55173987111 -0.000003835017 -1679.55173996953 -0.000000098418 -1679.55173997129 -0.000000001766 -1679.55173997138 -0.000000000085 -1679.55173997150 -0.000000000121 -1679.55173997144 0.000000000063 -1679.55173997 18 1.672803508992e+03 -8.518672694353e+03 2.878771322248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 8.91D+02 1.77D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.04D+02 1.81D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 8.75D-01 6.43D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.09D-04 1.66D-03. 93 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.04D-07 3.13D-05. 10 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.13D-11 2.76D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.79D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.104 -27.474 274.486 -2.712 -25.806 193.186 671.608 -62.608 514.104 -18.170 -73.796 377.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9251.800S 2017-11-10T13:52:20.000+01:00 -88.09280 -88.08064 -14.01644 -13.99726 -9.94582 -9.94277 -9.93410 -9.93128 -9.93010 -9.92868 -9.92778 -9.92750 -9.92632 -9.92610 -9.91890 -9.91745 -9.91345 -9.91258 -9.91029 -9.90498 -9.90395 -9.90358 -9.90299 -9.89535 -7.69388 -7.68202 -5.71739 -5.71201 -5.70533 -5.70289 -5.70069 -5.69067 -0.87620 -0.83881 -0.79690 -0.78153 -0.74269 -0.71943 -0.70896 -0.70326 -0.68990 -0.67272 -0.67034 -0.64213 -0.62536 -0.59823 -0.58927 -0.58133 -0.56617 -0.54579 -0.53745 -0.51923 -0.50981 -0.48631 -0.46756 -0.44783 -0.44191 -0.42842 -0.42331 -0.42038 -0.41909 -0.41024 -0.40439 -0.39760 -0.39575 -0.39172 -0.38970 -0.38559 -0.37385 -0.36445 -0.36276 -0.35629 -0.34477 -0.34244 -0.34055 -0.33233 -0.33135 -0.31937 -0.31619 -0.30948 -0.30618 -0.30538 -0.30043 -0.29136 -0.28462 -0.27148 -0.25102 -0.23401 -0.22890 -0.21753 -0.19608 -0.18010 -0.17260 -0.16611 -0.06846 -0.04254 -0.03641 -0.03424 -0.00183 0.01137 0.02957 0.03100 0.04279 0.06302 0.06977 0.08169 0.08860 0.09117 0.10608 0.11176 0.11490 0.12128 0.12556 0.12741 0.12848 0.13176 0.13774 0.13940 0.14324 0.14624 0.14842 0.15405 0.15610 0.16304 0.16911 0.17311 0.17447 0.18290 0.18306 0.18892 0.19402 0.19980 0.20602 0.20682 0.21689 0.21952 0.22483 0.22917 0.23330 0.23754 0.24249 0.25066 0.25256 0.25676 0.26435 0.27033 0.27589 0.28215 0.28574 0.29603 0.29965 0.30248 0.31035 0.31938 0.32805 0.33180 0.33501 0.33647 0.33813 0.34733 0.34820 0.35402 0.35894 0.36352 0.36682 0.37234 0.37888 0.38107 0.38300 0.38467 0.38951 0.39849 0.40188 0.40305 0.41091 0.41679 0.41962 0.42310 0.42600 0.43551 0.43957 0.44443 0.45035 0.45454 0.46224 0.47816 0.48343 0.48893 0.50406 0.51530 0.52046 0.52968 0.54290 0.55241 0.55750 0.56113 0.56639 0.58675 0.59180 0.60245 0.60769 0.61531 0.61842 0.62109 0.63037 0.63818 0.64554 0.65264 0.66947 0.68970 0.70579 0.72713 0.74383 0.75638 0.76710 0.77633 0.80178 0.80578 0.82620 0.84108 0.84994 0.85216 0.89041 0.90186 0.90836 0.91633 0.92403 0.92665 0.93775 0.94552 0.95628 0.96352 0.97091 0.98585 0.99933 1.00638 1.02003 1.02538 1.03731 1.04831 1.06132 1.06694 1.08283 1.10098 1.10812 1.11369 1.13362 1.14148 1.14731 1.16256 1.17375 1.17609 1.18602 1.20832 1.22308 1.23880 1.24347 1.25103 1.26922 1.29255 1.31528 1.35277 1.43075 1.47217 1.48313 1.51533 1.52491 1.57154 5.12275 5.14256 5.15997 5.19960 5.23312 5.26631 7.44261 7.54012 22.27854 22.42030 22.50342 22.52449 22.53446 22.56427 22.56853 22.58004 22.58410 22.59344 22.61673 22.63155 22.66790 22.67674 22.68373 22.70299 22.72228 22.76786 22.78939 22.80876 31.52184 31.56938 191.69681 191.80616 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 45 46 S S N N 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 H 0.241531 0.199372 -0.210850 -0.058850 -0.382024 -0.400138 -0.378533 -0.388959 0.356667 0.336154 -0.614055 -0.476918 -0.420079 0.489050 -0.274622 -0.371604 -0.227361 -0.233735 -0.407855 -0.250504 -0.248177 -0.249797 -0.240665 -0.869612 0.230795 0.239674 0.220809 0.213569 0.173745 0.216156 0.213641 0.181567 0.226050 0.186901 0.225356 0.234456 0.278192 0.256319 0.235171 0.246158 0.252114 0.226842 0.229898 0.261326 0.264208 0.268621 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 24 S S N N C C C C C C C C C C C C C C C C C C C C 0.241531 0.199372 -0.210850 -0.058850 0.088446 0.034240 0.011368 0.006248 0.356667 0.336154 0.024251 -0.242462 -0.420079 0.489050 0.003569 -0.371604 0.028958 -0.233735 -0.172684 -0.004346 0.003937 -0.022956 -0.010767 -0.075457 0.00000 -1.26412982e+00 -5.92455187e-01 8.13430649e-01 3.79103883e+02 -2.74743668e+01 2.74486073e+02 -2.71210737e+00 -2.58062463e+01 1.93185506e+02 -0.0017 -0.0017 -0.0011 1.9671 5.0741 8.7966 27.1006 35.3218 41.8537 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0981 35.3059 41.8310 60.9276 65.8680 85.8227 103.4814 107.7523 152.7050 159.1882 183.6476 199.6316 222.2744 231.6694 235.5215 254.0870 273.8385 285.6921 291.1536 310.6308 327.6854 338.3904 350.5620 365.6931 379.2050 399.3340 426.2057 450.1890 468.2094 480.0291 489.7249 498.3306 529.3681 556.2804 587.2064 601.2785 645.4903 658.5204 669.4455 674.1295 687.4863 731.3841 738.3843 754.6870 755.3182 798.0949 811.4770 825.3143 825.5039 852.4418 873.4417 902.7334 916.1449 937.7099 949.1312 957.1494 967.4587 983.4275 989.7270 1004.7889 1014.7575 1028.7179 1038.3913 1045.6113 1050.9057 1071.7033 1078.8246 1090.9795 1117.1863 1124.7772 1133.0021 1147.0683 1149.5969 1163.2735 1169.9020 1197.8704 1218.8479 1225.5800 1242.1669 1255.2643 1256.7776 1287.4031 1293.0911 1333.9954 1340.5123 1342.9537 1349.7488 1355.0175 1367.3236 1368.7909 1374.4537 1375.2719 1401.0067 1419.4296 1431.4646 1451.6648 1452.8659 1454.1487 1456.3906 1460.3885 1463.1580 1464.8976 1466.5574 1474.1569 1481.5872 1554.1181 1559.6495 1579.2194 1593.8256 1609.5442 2817.5746 2836.6639 2861.6311 2915.2966 2935.8998 3002.9443 3021.1844 3028.4125 3034.0352 3047.4738 3079.4129 3083.4320 3115.7416 3118.2222 3119.5956 3132.3796 3134.0849 3136.6096 3147.4567 3156.4217 3161.0261 3164.8973 3.8980 4.1880 5.4884 4.2027 3.1141 4.5518 4.8747 4.0954 4.0273 3.7036 5.2068 2.2943 1.4419 3.5071 1.3192 2.6470 5.3019 3.2698 2.6485 3.9009 2.8023 4.1680 7.3971 2.7409 5.0493 2.3131 4.5290 3.8347 4.1793 3.1072 4.3275 4.1955 4.1872 4.1876 3.9664 5.0601 4.0740 3.9551 6.9452 4.9557 6.1318 3.7872 4.6230 1.3481 3.1673 4.2849 2.4931 1.3780 2.2991 1.5995 1.5065 1.4654 3.5021 2.0191 1.4090 1.3473 1.1819 1.3305 1.3078 2.5623 4.4611 4.3021 2.6583 2.4646 1.7301 1.6367 1.7908 2.3979 1.7329 1.6649 2.0511 2.0256 2.3044 2.4150 1.0673 1.1128 1.8390 2.0348 2.1104 1.5023 1.4434 1.6301 1.4561 1.8479 1.2948 1.5705 1.5198 1.4387 2.8648 3.2435 2.4559 1.4765 2.3944 2.2080 1.1700 1.7769 1.0819 1.1163 1.0812 1.0803 2.5001 1.1263 1.1625 1.1030 1.0535 7.4862 6.2062 6.8252 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