Gaussian 09 GINC-KIMIK2070 CBGUSER 000282385 EM64L-G09RevD.01 24-Apr-2018 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 353.71589999999975 0 1 AuxInfo=1/0/N:24,22,23,21,20,17,15,16,14,18,19,13,25,26,12,10,9,11,27,8,7,5,4,6,1,3,2/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s5;s4;s8;s6;s7;s10s12;s8;s9;s9;s10;s11;s11;s14;s17s20;s15;s16;s22s23;s18;s19;s1s25s26;s4;s6;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3481.inp" -scrdir="/scratch/" chk=000282385.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 000282385 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 6 7 4 6 30 5 9 28 7 8 11 29 12 10 14 15 16 13 17 18 19 13 31 32 20 33 22 34 23 35 21 36 25 37 26 38 21 39 40 24 41 24 42 43 27 44 27 45 1.7269 1.4917 1.3696 1.5019 1.4634 1.0279 1.5127 1.5218 1.1276 1.3853 1.4331 1.511 1.1195 1.4316 1.4221 1.4316 1.4001 1.4048 1.4346 1.4288 1.4012 1.4043 1.367 1.0881 1.0911 1.3733 1.0895 1.3989 1.0908 1.3962 1.0897 1.3732 1.0896 1.3977 1.0943 1.3963 1.0924 1.4235 1.0898 1.088 1.3973 1.0888 1.3994 1.0885 1.0881 1.396 1.0896 1.3974 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 3 3 3 5 5 9 4 4 7 2 2 2 3 3 11 2 2 5 5 5 10 4 4 15 8 8 13 6 6 18 7 7 13 10 10 12 8 8 20 9 9 22 9 9 23 10 10 21 11 11 25 11 11 26 14 14 21 17 17 20 15 15 24 16 16 24 22 22 23 18 18 27 19 19 27 1 1 25 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 7 6 30 30 5 9 28 9 28 28 7 8 8 3 11 29 11 29 29 5 12 12 10 14 14 15 16 16 13 17 17 18 19 19 13 31 31 12 32 32 20 33 33 22 34 34 23 35 35 21 36 36 25 37 37 26 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 27 44 44 27 45 45 25 26 26 116.8616 112.0988 110.8618 111.8041 110.3179 108.5579 106.5682 114.0659 108.8714 108.1733 119.4658 121.9285 118.592 111.2064 105.2399 104.2707 111.9091 111.2999 112.4933 124.2116 113.0222 122.7538 119.2099 122.2876 118.5021 122.1616 118.2815 119.5562 119.8612 119.5078 120.6308 121.2985 118.4105 120.2814 118.606 118.4793 122.9146 120.9563 118.4946 120.5489 120.7311 118.982 120.2818 120.0798 120.3516 119.5676 120.1891 119.7895 120.016 120.6565 118.6402 120.7032 120.1207 119.7383 120.1409 120.1034 119.8925 120.0027 120.6297 120.6525 118.7176 119.9681 121.0509 118.9808 120.2676 119.7019 120.0305 120.1214 119.9123 119.9663 119.7845 120.1497 120.0658 118.6595 120.6135 120.727 118.6404 120.6918 120.6678 118.9426 118.8629 122.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 7 7 7 6 6 6 6 6 30 30 30 4 4 4 30 30 30 3 3 9 9 28 28 3 3 5 5 28 28 4 4 8 8 4 4 7 7 2 2 3 3 29 29 2 2 5 5 5 5 14 14 5 5 10 10 4 4 16 16 4 4 15 15 8 8 17 17 8 8 13 13 6 6 19 19 6 6 18 18 7 7 31 31 8 8 33 33 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 11 11 38 38 14 14 39 39 15 15 41 41 16 16 42 42 18 18 44 44 19 19 45 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 6 6 6 7 7 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 21 21 21 21 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 3 11 29 5 12 5 9 28 5 9 28 2 11 29 2 11 29 7 8 7 8 7 8 15 16 15 16 15 16 2 12 2 12 10 14 10 14 18 19 18 19 18 19 13 31 13 31 13 17 13 17 20 33 20 33 22 34 22 34 23 35 23 35 12 32 12 32 21 36 21 36 25 37 25 37 26 38 26 38 10 32 10 32 21 39 21 39 24 41 24 41 24 42 24 42 20 40 20 40 27 44 27 44 27 45 27 45 17 40 17 40 23 43 23 43 22 43 22 43 1 26 1 26 1 25 1 25 -35.8821 -157.2502 84.1662 6.0749 -175.1764 -49.9154 75.7463 -167.9499 75.7992 -158.539 -42.2353 58.4864 175.8703 -57.3033 -66.7115 50.6724 177.4987 20.0894 -158.5452 -102.3937 78.9717 136.6993 -41.9353 -117.7686 62.5516 5.6723 -174.0074 126.967 -52.7127 1.6064 -177.0241 -179.7133 1.6561 177.05 -3.1786 -1.5961 178.1753 -2.1759 178.9494 -123.0844 58.0408 110.7374 -68.1374 -179.4992 0.605 -0.7297 179.3745 0.6754 -179.4549 -179.1047 0.765 179.5655 -1.2496 -0.6615 178.5233 -179.2113 0.4255 0.4645 -179.8987 179.3714 -1.4788 -0.317 178.8329 0.2615 -179.9009 -179.6067 0.2309 -0.3322 179.7119 179.5364 -0.4195 -178.7775 1.1677 0.0764 -179.9784 178.8981 -1.5366 0.0115 179.5768 -0.2583 179.9074 179.6326 -0.2016 0.112 179.9204 -179.0622 0.7461 -0.2739 179.7474 -179.9136 0.1077 -0.0231 179.9358 -179.171 0.788 -0.2268 179.945 179.7282 -0.1 -0.0814 179.9088 179.9736 -0.0362 -0.0909 179.9273 -179.6557 0.3624 0.3412 -179.827 -179.4708 0.361 -0.068 179.9948 179.9107 -0.0265 0.2161 -179.8466 -179.7428 0.1945 -179.985 -0.0002 0.0249 -179.9904 -179.9288 0.0864 0.053 -179.9318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 17194 LenP2D= 53760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00475 0.00600 0.01006 0.01397 0.01435 0.01466 0.01559 0.01695 0.01706 0.01763 0.01892 0.01945 0.01999 0.02007 0.02051 0.02061 0.02068 0.02078 0.02083 0.02090 0.02096 0.02103 0.02105 0.02110 0.02113 0.02114 0.02116 0.02122 0.02126 0.02129 0.02131 0.02132 0.02153 0.02166 0.02204 0.02267 0.02526 0.04923 0.05635 0.05763 0.06382 0.06723 0.08791 0.09986 0.15160 0.15237 0.15961 0.15971 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16013 0.16105 0.16151 0.19019 0.20019 0.21460 0.21991 0.22001 0.22004 0.22013 0.22458 0.22770 0.23340 0.23566 0.24139 0.24627 0.24702 0.24784 0.24948 0.25006 0.25363 0.27151 0.29292 0.30396 0.30509 0.31001 0.31564 0.31834 0.33835 0.34364 0.34547 0.34689 0.34733 0.34841 0.34846 0.34855 0.34862 0.34869 0.34945 0.34972 0.35005 0.35041 0.35055 0.35308 0.35749 0.36961 0.38425 0.38969 0.39644 0.40125 0.41025 0.41582 0.41782 0.41807 0.42032 0.42346 0.42919 0.44303 0.45262 0.45383 0.45681 0.45921 0.45990 0.46058 0.46875 0.48023 0.48436 0.49067 0.50138 0.51890 RFO step: Lambda=-3.10332801D-08. 1 2 0.00032278 0.00000005 0.00000007 0.00000006 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 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 D122 D123 D124 D125 D126 D127 3.45076 2.88978 2.65621 2.82968 2.71991 1.94304 2.89234 2.91302 2.09383 2.66315 2.72749 2.87096 2.09463 2.70746 2.74009 2.71529 2.67352 2.68152 2.71343 2.70585 2.67429 2.67899 2.62459 2.06761 2.07152 2.64201 2.06897 2.67389 2.06974 2.66595 2.07210 2.64021 2.07273 2.67039 2.06443 2.66822 2.06856 2.70064 2.07065 2.06976 2.66890 2.07075 2.67614 2.07104 2.07084 2.65976 2.06689 2.66114 2.06689 1.99398 1.96594 1.98053 1.97106 1.92234 1.90868 1.84086 2.01074 1.89609 1.87690 2.08476 2.12490 2.07199 1.95790 1.86826 1.82386 1.97443 1.88826 1.94600 2.16770 1.99459 2.12076 2.09196 2.13301 2.05822 2.13957 2.06785 2.07574 2.07723 2.08930 2.11664 2.12627 2.07240 2.08390 2.09552 2.05899 2.12867 2.10885 2.07741 2.09692 2.11397 2.08993 2.07911 2.10288 2.08753 2.09276 2.10710 2.07805 2.09786 2.11110 2.07065 2.10143 2.10319 2.08285 2.09710 2.10707 2.08061 2.09550 2.10615 2.09067 2.08635 2.08759 2.10300 2.09260 2.09883 2.08951 2.09485 2.09472 2.09374 2.09473 2.08710 2.09851 2.09758 2.07451 2.10690 2.10177 2.07028 2.10938 2.10353 2.07836 2.07742 2.12740 -0.64735 -2.82295 1.39427 0.09583 -3.06382 -0.88213 1.34434 -2.92501 1.38504 -2.67168 -0.65784 1.06617 -3.10138 -0.93648 -1.20583 0.90980 3.07471 0.32531 -2.75594 -1.84337 1.35856 2.33353 -0.74772 -2.07384 1.05892 0.10200 -3.04843 2.21871 -0.93171 0.05289 -3.06939 3.13598 0.01370 3.07130 -0.06854 -0.01038 3.13297 -0.24220 2.93719 -2.40771 0.77168 1.74251 -1.36128 -3.13397 0.00983 -0.00990 3.13390 0.00338 -3.13372 -3.13990 0.00619 3.13132 -0.03022 -0.00855 3.11309 3.13098 -0.01656 -0.00174 3.13390 -3.13406 -0.01284 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0.00002 0.00013 0.00019 0.00003 0.00009 -0.00012 -0.00008 -0.00001 0.00002 0.00042 0.00030 0.00033 0.00021 0.00054 0.00042 -0.00004 -0.00003 -0.00010 -0.00008 -0.00005 -0.00002 -0.00008 -0.00005 0.00002 0.00002 0.00005 0.00005 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00006 0.00001 0.00003 0.00002 0.00001 0.00005 0.00005 -0.00016 -0.00021 -0.00003 -0.00009 0.00015 0.00004 0.00003 -0.00008 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00003 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00006 0.00005 0.00000 -0.00004 0.00011 0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00009 -0.00012 0.00005 0.00008 0.00010 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 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0.00000 -0.00035 -0.00024 -0.00025 0.00005 -0.00001 0.00004 0.00031 0.00024 0.00030 0.00011 0.00022 0.00009 0.00020 -0.00002 0.00009 0.00002 -0.00001 0.00006 0.00003 0.00012 0.00009 -0.00001 0.00001 -0.00011 -0.00009 -0.00008 0.00003 0.00002 0.00014 -0.00041 -0.00029 -0.00038 -0.00025 -0.00044 -0.00032 0.00009 0.00002 0.00007 0.00000 0.00007 0.00003 -0.00004 -0.00008 -0.00004 -0.00005 0.00007 0.00006 0.00003 0.00003 0.00006 0.00006 -0.00002 0.00001 -0.00005 -0.00002 -0.00009 0.00000 -0.00006 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00011 0.00021 -0.00002 0.00009 -0.00014 -0.00001 -0.00001 0.00011 0.00003 -0.00007 0.00010 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00001 0.00004 0.00006 -0.00007 -0.00005 0.00002 0.00011 -0.00011 -0.00002 -0.00006 0.00000 -0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00003 -0.00005 -0.00005 0.00001 0.00000 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0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00004 -0.00020 -0.00027 -0.00012 -0.00003 -0.00009 -0.00064 -0.00055 -0.00060 0.00008 0.00008 0.00003 0.00068 0.00068 0.00063 0.00010 0.00032 0.00013 0.00034 -0.00001 0.00020 0.00003 -0.00003 0.00004 -0.00002 0.00017 0.00011 0.00012 0.00020 -0.00009 0.00000 -0.00020 -0.00005 0.00001 0.00016 0.00001 0.00001 -0.00005 -0.00004 0.00010 0.00010 0.00005 -0.00001 -0.00003 -0.00008 0.00002 0.00001 -0.00012 -0.00013 -0.00002 -0.00004 0.00012 0.00011 -0.00001 -0.00001 0.00005 0.00005 0.00000 0.00002 -0.00006 -0.00003 -0.00005 0.00006 -0.00004 0.00006 0.00004 0.00004 0.00004 0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00002 0.00003 0.00006 -0.00005 0.00011 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00005 0.00006 -0.00001 0.00000 0.00003 0.00007 0.00001 0.00005 -0.00007 0.00000 -0.00007 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 3.45088 2.88958 2.65633 2.82989 2.72009 1.94310 2.89228 2.91297 2.09384 2.66318 2.72745 2.87095 2.09464 2.70737 2.74020 2.71525 2.67354 2.68152 2.71337 2.70580 2.67430 2.67898 2.62463 2.06761 2.07152 2.64204 2.06896 2.67388 2.06973 2.66594 2.07210 2.64024 2.07273 2.67036 2.06444 2.66824 2.06855 2.70058 2.07065 2.06976 2.66890 2.07075 2.67614 2.07104 2.07084 2.65976 2.06689 2.66110 2.06689 1.99400 1.96577 1.98026 1.97098 1.92233 1.90860 1.84076 2.01086 1.89611 1.87694 2.08476 2.12492 2.07195 1.95795 1.86822 1.82394 1.97445 1.88812 1.94603 2.16767 1.99460 2.12078 2.09198 2.13301 2.05819 2.13956 2.06786 2.07574 2.07719 2.08929 2.11670 2.12623 2.07247 2.08387 2.09553 2.05908 2.12857 2.10886 2.07749 2.09683 2.11400 2.08998 2.07904 2.10288 2.08750 2.09279 2.10709 2.07802 2.09789 2.11113 2.07067 2.10138 2.10321 2.08283 2.09709 2.10709 2.08062 2.09546 2.10615 2.09060 2.08642 2.08758 2.10293 2.09267 2.09882 2.08951 2.09485 2.09472 2.09374 2.09472 2.08711 2.09851 2.09757 2.07449 2.10692 2.10178 2.07025 2.10937 2.10356 2.07834 2.07742 2.12743 -0.64730 -2.82293 1.39423 0.09563 -3.06410 -0.88225 1.34430 -2.92510 1.38440 -2.67222 -0.65844 1.06624 -3.10130 -0.93645 -1.20515 0.91048 3.07534 0.32541 -2.75563 -1.84324 1.35890 2.33352 -0.74752 -2.07381 1.05889 0.10204 -3.04845 2.21888 -0.93160 0.05301 -3.06919 3.13590 0.01369 3.07110 -0.06859 -0.01037 3.13313 -0.24219 2.93720 -2.40776 0.77164 1.74261 -1.36118 -3.13393 0.00982 -0.00993 3.13382 0.00339 -3.13371 -3.14002 0.00606 3.13130 -0.03025 -0.00843 3.11320 3.13097 -0.01658 -0.00170 3.13395 -3.13406 -0.01282 -0.00103 3.12021 0.00054 -3.14082 3.13757 -0.00379 0.00001 3.14048 -3.13699 0.00348 -3.11037 0.04191 -0.00682 -3.13773 3.11064 -0.03481 0.00592 -3.13954 0.00255 -3.13928 -3.14128 0.00007 0.00470 3.13950 -3.11706 0.01774 0.00307 -3.13980 -3.13256 0.00776 0.00240 -3.14007 -3.11862 0.02211 -0.00395 3.14116 3.13879 0.00071 0.00420 -3.13740 3.13502 -0.00658 -0.00239 3.14021 -3.14009 0.00251 0.00164 3.13974 -3.13318 0.00493 -0.00169 3.13963 3.14118 -0.00069 -0.00102 3.14085 3.14144 0.00013 3.14115 -0.00061 -0.00044 3.14099 3.14114 -0.00029 -0.00146 3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001584 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.402964e-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 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 6 7 4 6 30 5 9 28 7 8 11 29 12 10 14 15 16 13 17 18 19 13 31 32 20 33 22 34 23 35 21 36 25 37 26 38 21 39 40 24 41 24 42 43 27 44 27 45 1.8261 1.5292 1.4056 1.4974 1.4393 1.0282 1.5306 1.5415 1.108 1.4093 1.4433 1.5192 1.1084 1.4327 1.45 1.4369 1.4148 1.419 1.4359 1.4319 1.4152 1.4177 1.3889 1.0941 1.0962 1.3981 1.0948 1.415 1.0953 1.4108 1.0965 1.3971 1.0968 1.4131 1.0924 1.412 1.0946 1.4291 1.0957 1.0953 1.4123 1.0958 1.4162 1.0959 1.0958 1.4075 1.0938 1.4082 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 6 3 3 3 5 5 9 4 4 7 2 2 2 3 3 11 2 2 5 5 5 10 4 4 15 8 8 13 6 6 18 7 7 13 10 10 12 8 8 20 9 9 22 9 9 23 10 10 21 11 11 25 11 11 26 14 14 21 17 17 20 15 15 24 16 16 24 22 22 23 18 18 27 19 19 27 1 1 25 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 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120.0258 120.0186 119.9625 120.0189 119.582 120.2355 120.1824 118.8606 120.7168 120.4226 118.6181 120.8586 120.5233 119.0812 119.0275 121.8913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 D126 7 7 7 6 6 6 6 6 30 30 30 4 4 4 30 30 30 3 3 9 9 28 28 3 3 5 5 28 28 4 4 8 8 4 4 7 7 2 2 3 3 29 29 2 2 5 5 5 5 14 14 5 5 10 10 4 4 16 16 4 4 15 15 8 8 17 17 8 8 13 13 6 6 19 19 6 6 18 18 7 7 31 31 8 8 33 33 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 11 11 38 38 14 14 39 39 15 15 41 41 16 16 42 42 18 18 44 44 19 19 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 6 6 6 7 7 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 21 21 21 21 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 3 11 29 5 12 5 9 28 5 9 28 2 11 29 2 11 29 7 8 7 8 7 8 15 16 15 16 15 16 2 12 2 12 10 14 10 14 18 19 18 19 18 19 13 31 13 31 13 17 13 17 20 33 20 33 22 34 22 34 23 35 23 35 12 32 12 32 21 36 21 36 25 37 25 37 26 38 26 38 10 32 10 32 21 39 21 39 24 41 24 41 24 42 24 42 20 40 20 40 27 44 27 44 27 45 27 45 17 40 17 40 23 43 23 43 22 43 22 43 1 26 1 26 1 25 1 -37.0904 -161.7429 79.8857 5.4906 -175.5442 -50.5422 77.0249 -167.5907 79.3572 -153.0757 -37.6913 61.087 -177.6962 -53.6563 -69.089 52.1278 176.1677 18.6389 -157.9038 -105.6176 77.8397 133.7015 -42.8412 -118.8221 60.6718 5.8439 -174.6623 127.1229 -53.3833 3.0306 -175.863 179.6785 0.7849 175.9727 -3.9269 -0.5945 179.5059 -13.8771 168.2886 -137.9517 44.214 99.8384 -77.9959 -179.5634 0.5632 -0.5673 179.5593 0.1934 -179.549 -179.9027 0.3548 179.4112 -1.7314 -0.4902 178.3672 179.3917 -0.949 -0.0999 179.5593 -179.5684 -0.7358 -0.0557 178.7769 0.0337 -179.9588 179.7719 -0.2206 -0.0018 179.9341 -179.7382 0.1976 -178.2082 2.4009 -0.3878 -179.7787 178.2261 -1.9963 0.3381 -179.8843 0.1432 -179.8643 -179.9886 0.0038 0.2706 179.8815 -178.5937 1.0172 0.1763 -179.8973 -179.482 0.4444 0.1357 -179.9144 -178.6837 1.2662 -0.2294 179.9755 179.8359 0.0408 0.2376 -179.7632 179.6235 -0.3773 -0.1383 179.9169 -179.9141 0.1412 0.0976 179.894 -179.5142 0.2821 -0.0954 179.8861 179.9784 -0.0402 -0.0594 179.9591 179.9907 0.0093 179.9754 -0.0346 -0.0238 179.9662 179.9753 -0.0147 -0.0798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.71589999999975 AuxInfo=1/0/N:24,22,23,21,20,17,15,16,14,18,19,13,25,26,12,10,9,11,27,8,7,5,4,6,1,3,2/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s5;s4;s8;s6;s7;s10s12;s8;s9;s9;s10;s11;s11;s14;s17s20;s15;s16;s22s23;s18;s19;s1s25s26;s4;s6;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.585182 0.000000 6.694103 2.438474 0.000000 8.170072 2.905572 1.501936 0.000000 8.629928 2.434912 2.474206 1.512657 0.000000 6.007812 1.491727 1.463416 2.459912 2.831669 0.000000 7.889436 1.369647 2.760855 2.503787 1.385349 2.438753 0.000000 10.012532 3.713470 3.801053 2.575847 1.433137 4.262822 2.423504 0.000000 8.754812 3.754134 2.454915 1.521812 2.545875 3.064636 3.468071 3.335030 0.000000 10.600248 4.154841 4.898261 3.865244 2.462851 5.086084 2.790466 1.422145 4.625860 0.000000 4.497381 2.386053 2.464705 3.809590 4.225087 1.510975 3.632150 5.647230 4.427083 6.373677 0.000000 8.623734 2.336480 4.164973 3.845018 2.472799 3.712124 1.431612 2.846492 4.747000 2.438059 4.693510 0.000000 9.941963 3.595595 5.023284 4.346765 2.835866 4.841291 2.406665 2.472289 5.193784 1.434598 5.947448 1.366966 0.000000 10.975840 4.939292 4.428149 2.999528 2.509017 5.192754 3.751186 1.431581 3.441786 2.452542 6.602164 4.276987 3.769699 0.000000 9.496348 4.055984 3.541193 2.558200 2.893340 3.692183 3.631701 3.402919 1.400060 4.452508 5.117903 4.653562 4.977722 3.582098 0.000000 8.844570 4.820821 3.006382 2.513003 3.834127 3.792722 4.744131 4.593268 1.404794 5.946671 4.879327 6.085278 6.568593 4.438399 2.423626 0.000000 12.003527 5.583166 6.195684 5.038084 3.768853 6.487213 4.219302 2.462891 5.672420 1.428850 7.790733 3.739088 2.487664 2.809139 5.403203 6.921788 0.000000 3.989638 2.642597 3.578789 4.820254 4.877441 2.538948 3.952863 6.218951 5.600462 6.678874 1.401227 4.649432 5.979233 7.345640 6.159363 6.204352 8.092753 0.000000 3.988391 3.709929 3.003402 4.434298 5.211035 2.504872 4.863627 6.632837 4.816268 7.522283 1.404341 6.030273 7.237018 7.399133 5.654314 4.864341 8.914127 2.433131 0.000000 12.283385 6.139129 5.788848 4.372353 3.758304 6.522889 4.861204 2.438133 4.725138 2.812856 7.928358 5.086789 4.247418 1.373261 4.682082 5.653090 2.421783 8.598522 8.762043 0.000000 12.764673 6.417288 6.563022 5.240248 4.262901 7.090172 5.056808 2.830080 5.716318 2.434810 8.461399 4.872357 3.743676 2.429850 5.501643 6.804410 1.373224 8.935937 9.453433 1.423510 0.000000 10.262843 5.283379 4.693142 3.836523 4.290152 4.780174 4.976175 4.680738 2.424910 5.664861 6.082042 5.931690 6.215651 4.643126 1.398861 2.794170 6.464828 7.184837 6.421158 5.568449 6.428257 0.000000 9.660617 5.887748 4.302769 3.805818 4.971420 4.855753 5.834834 5.604449 2.428062 6.899085 5.880190 7.107146 7.546943 5.331413 2.797538 1.396222 7.776946 7.220353 5.736106 6.406389 7.572279 2.419385 0.000000 10.342145 6.086634 5.004601 4.326065 5.157322 5.277592 5.933922 5.642687 2.804892 6.781455 6.420335 7.044827 7.398347 5.419370 2.424823 2.422548 7.579135 7.665453 6.460655 6.370034 7.406995 1.397321 1.399386 0.000000 2.695278 4.038013 4.742508 6.092107 6.246005 3.819388 5.336761 7.585567 6.837421 8.031529 2.425426 5.956232 7.284598 8.688221 7.447970 7.285639 9.434285 1.397713 2.810770 9.945805 10.288267 8.397515 8.250894 8.767399 0.000000 2.695324 4.807471 4.321121 5.788485 6.509756 3.795783 6.044643 7.928644 6.206879 8.747528 2.426670 7.091120 8.351838 8.732105 7.032955 6.177278 10.149672 2.811225 1.396274 10.086568 10.741459 7.750098 6.981184 7.729901 2.445458 0.000000 1.726937 4.910615 5.015169 6.473544 6.924381 4.280954 6.214715 8.319579 7.068073 8.945981 2.770445 7.034531 8.347684 9.282340 7.799187 7.248968 10.357453 2.402932 2.402636 10.596946 11.093939 8.620019 8.123201 8.771318 1.396014 1.397385 0.000000 8.713407 3.833726 2.119711 1.127602 2.159399 3.392475 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4.711080 0.000000 4.636908 2.451213 2.469293 3.813849 4.280754 1.519249 3.714752 5.717638 4.419773 6.500043 0.000000 8.972541 2.384262 4.184000 3.871340 2.479793 3.762906 1.432729 2.851970 4.832950 2.456567 4.821948 0.000000 10.322854 3.673127 5.063746 4.393343 2.865103 4.908481 2.444467 2.486780 5.287833 1.435887 6.092833 1.388872 0.000000 11.202516 5.005313 4.438848 3.017068 2.521656 5.201040 3.787038 1.436867 3.457575 2.473587 6.650527 4.287849 3.784949 0.000000 9.586002 4.213460 3.588839 2.593650 2.964514 3.764437 3.767213 3.465424 1.414766 4.566050 5.145714 4.793107 5.116107 3.598673 0.000000 8.817233 4.920098 3.032158 2.544773 3.892273 3.814064 4.834629 4.653668 1.419002 6.045255 4.830921 6.174318 6.670676 4.480797 2.440791 0.000000 12.362199 5.674586 6.238723 5.089313 3.809323 6.545234 4.274303 2.492108 5.746617 1.431873 7.916621 3.767882 2.499350 2.832692 5.500399 7.012317 0.000000 4.109949 2.744892 3.684455 4.931957 5.053538 2.564847 4.134087 6.431194 5.635753 6.953220 1.415174 4.898441 6.264692 7.540594 6.193159 6.184790 8.379750 0.000000 4.107064 3.776177 2.930957 4.359364 5.203434 2.527665 4.913245 6.625883 4.760947 7.581397 1.417661 6.128405 7.335501 7.352001 5.668019 4.750186 8.962553 2.445842 0.000000 12.555857 6.233054 5.823679 4.414421 3.798013 6.560632 4.922937 2.468975 4.762515 2.839856 8.010400 5.120978 4.275687 1.398089 4.718553 5.712830 2.442840 8.839304 8.742108 0.000000 13.099431 6.523138 6.609891 5.293989 4.312942 7.148588 5.127913 2.869809 5.777041 2.461789 8.577978 4.918287 3.777443 2.456747 5.572988 6.883124 1.397141 9.219365 9.475910 1.429116 0.000000 10.275855 5.451961 4.751140 3.888387 4.378444 4.862557 5.127140 4.769418 2.456597 5.805921 6.092253 6.097236 6.382912 4.690764 1.414962 2.819160 6.594275 7.161084 6.434511 5.633125 6.529335 0.000000 9.562882 6.015123 4.344679 3.854584 5.052180 4.901386 5.955512 5.690560 2.459587 7.028130 5.829046 7.233624 7.685124 5.395501 2.824361 1.410761 7.898577 7.154330 5.642669 6.486933 7.676576 2.444359 0.000000 10.269343 6.244289 5.062120 4.385091 5.251897 5.349982 6.080622 5.742214 2.844298 6.929726 6.397341 7.204221 7.565006 5.487962 2.451630 2.448411 7.719201 7.600152 6.428269 6.455199 7.523183 1.412323 1.416155 0.000000 2.795345 4.151730 4.847058 6.201908 6.431403 3.859604 5.531445 7.813226 6.858769 8.332988 2.455559 6.235423 7.605333 8.893993 7.468993 7.235237 9.753774 1.413109 2.828438 10.202672 10.598176 8.346198 8.138113 8.657675 0.000000 2.795192 4.900251 4.299596 5.754556 6.550894 3.835924 6.139741 7.975360 6.155596 8.867235 2.459446 7.248031 8.514648 8.733653 7.036688 6.046810 10.261871 2.833848 1.411962 10.117936 10.823355 7.727374 6.838151 7.642396 2.461370 0.000000 1.826063 5.023724 5.069413 6.522252 7.050539 4.329311 6.371871 8.471566 7.054490 9.173856 2.810847 7.268717 8.607718 9.400188 7.809664 7.153793 10.592399 2.428564 2.425164 10.756748 11.308065 8.572083 7.979327 8.654305 1.407484 1.408215 0.000000 8.850382 3.848085 2.086909 1.108010 2.157372 3.344311 3.321483 2.776751 2.152518 4.158640 4.550595 4.530490 4.851887 2.784050 3.318601 2.759136 5.144834 5.694518 4.914520 4.103935 5.132202 4.506168 4.108752 4.825737 6.890404 6.257506 7.106781 0.000000 6.618422 2.101398 2.072742 2.621390 3.056780 1.108432 2.827429 4.418340 2.693479 5.315851 2.184255 4.080700 5.149266 5.254845 3.065320 3.421357 6.674713 3.173540 2.978669 6.599910 7.224924 3.993669 4.274801 4.519926 4.409988 4.271620 4.826537 3.657548 0.000000 6.688237 2.790672 1.028213 2.127466 2.894532 2.069345 3.097152 4.109496 3.361126 5.150592 2.676135 4.373292 5.231286 4.733037 4.523256 3.813047 6.411454 3.733389 3.061533 6.057981 6.798134 5.721848 5.176491 5.997538 4.782032 4.276147 4.980743 2.299434 2.962088 0.000000 8.623181 2.543523 4.752045 4.711191 3.448904 4.062788 2.172637 3.945258 5.651439 3.461540 4.843705 1.094134 2.176009 5.381564 5.590086 6.951039 4.671602 4.603142 6.230838 6.195435 5.905319 6.835967 7.987744 7.941068 5.841876 7.202767 7.013685 5.431011 4.414058 4.891733 0.000000 11.028587 4.542574 6.118595 5.489269 3.961301 5.880477 3.441993 3.477383 6.358632 2.188819 6.976064 2.158646 1.096200 4.659385 6.097462 7.750715 2.724087 6.988848 8.269715 4.908121 4.116319 7.304234 8.731781 8.539856 8.276470 9.389895 9.368848 5.924824 6.118712 6.242596 2.518663 0.000000 10.947345 5.180674 4.099104 2.654303 2.762901 5.049176 4.160203 2.196418 2.858187 3.471421 6.460528 4.948366 4.676468 1.094849 3.248028 3.631731 3.927146 7.509666 6.968275 2.154845 3.442643 4.233038 4.531907 4.790209 8.814062 8.354652 9.162628 2.225359 5.055048 4.444448 6.020695 5.625995 0.000000 9.823875 3.867048 3.858382 2.807649 2.569977 3.833838 3.204196 2.897245 2.175366 3.750108 5.286055 3.989520 4.210200 3.308853 1.095257 3.434556 4.696466 6.145735 6.051010 4.338821 4.949114 2.178777 3.919595 3.442238 7.493221 7.415022 8.023005 3.610634 3.208753 4.726519 4.792141 5.131617 3.307808 0.000000 8.417213 5.118974 2.863404 2.715849 4.223404 3.893988 5.141326 5.052933 2.174301 6.475808 4.698900 6.532318 7.084238 4.867132 3.431259 1.096510 7.464646 6.101665 4.397918 6.115127 7.322402 3.915508 2.179167 3.443583 7.043620 5.622786 6.819366 2.640969 3.770216 3.415751 7.284835 8.179634 3.964970 4.336359 0.000000 12.942243 6.258907 7.112885 6.054879 4.682377 7.290971 4.901306 3.478423 6.740827 2.181473 8.601867 4.099705 2.715935 3.929495 6.419591 8.043448 1.096840 8.919032 9.730153 3.443300 2.169363 7.487289 8.918061 8.674983 10.270115 10.986176 11.205200 6.163721 7.437313 7.251318 4.824181 2.479092 5.023954 5.532950 8.507799 0.000000 4.972720 2.330034 3.987446 5.013163 4.799766 2.772749 3.656455 6.079357 5.796476 6.391399 2.170520 4.149340 5.534326 7.316019 6.185531 6.564988 7.800440 1.092450 3.433368 8.539013 8.759621 7.227879 7.555815 7.856323 2.177450 3.926260 3.422968 5.831705 3.342427 4.058763 3.687996 6.155192 7.441383 5.945163 6.601997 8.236557 0.000000 4.972331 4.162280 2.657513 3.960649 5.072903 2.708960 5.082564 6.436416 4.177415 7.548838 2.173155 6.419760 7.509364 6.965026 5.212566 3.908641 8.871590 3.434117 1.094634 8.357241 9.229222 5.888400 4.772388 5.703873 3.923036 2.177245 3.422010 4.397440 3.003265 2.897044 6.694237 8.512831 6.438553 5.765294 3.446763 9.725619 4.331745 0.000000 13.293004 7.159431 6.477486 5.044307 4.681763 7.335705 5.900456 3.459268 5.218035 3.935568 8.776307 6.192219 5.371413 2.162717 5.210063 5.958500 3.431311 9.696685 9.389199 1.095741 2.187940 5.941016 6.605012 6.600173 11.040178 10.769226 11.503055 4.587342 7.336919 6.709984 7.273213 5.986223 2.475356 4.998305 6.327496 4.344720 9.469429 8.901002 0.000000 14.182739 7.598026 7.689282 6.360153 5.408186 8.243774 6.197667 3.965008 6.785212 3.456800 9.671627 5.893386 4.665744 3.443528 6.528890 7.838384 2.169008 10.297646 10.565407 2.191431 1.095268 7.382287 8.560772 8.357946 11.674224 11.912371 12.395544 6.142863 8.307235 7.856421 6.832524 4.820545 4.337368 5.913079 8.280792 2.508003 9.814568 10.303763 2.515265 0.000000 10.984656 6.008594 5.659601 4.768572 4.997878 5.606401 5.626169 5.235776 3.445765 6.069063 6.835196 6.405279 6.595259 5.196634 2.177210 3.914942 6.745205 7.783383 7.279194 5.969130 6.709928 1.095794 3.439188 2.178128 8.978944 8.542244 9.294960 5.431492 4.675268 6.638125 7.093961 7.412417 4.901163 2.504305 5.011265 7.544215 7.747396 6.817919 6.282790 7.485502 0.000000 9.774155 6.899625 5.046794 4.720665 6.024197 5.667500 6.927923 6.675327 3.450371 8.046294 6.415391 8.245378 8.723162 6.297191 3.920302 2.176170 8.895360 7.773684 5.999670 7.351273 8.603270 3.438676 1.095949 2.181632 8.633943 7.067903 8.304888 4.839802 5.099326 5.788946 8.983760 9.781282 5.356010 5.015535 2.509744 9.933395 8.286483 5.033813 7.368414 9.458073 4.346874 0.000000 10.973272 7.251260 6.119533 5.480865 6.319251 6.346598 7.117245 6.752316 3.940141 7.892011 7.313653 8.198317 8.533360 6.436542 3.445461 3.442086 8.609892 8.491269 7.268712 7.300474 8.357988 2.180417 2.183301 1.095843 9.488586 8.404515 9.428956 5.898545 5.461232 7.056692 8.908751 9.474214 5.740570 4.348085 4.350427 9.542115 8.767967 6.532167 7.359821 9.129049 2.512466 2.515384 0.000000 2.922700 4.770426 5.796570 7.096417 7.161332 4.746665 6.122741 8.491191 7.800011 8.860706 3.449738 6.618904 7.990251 9.655008 8.326360 8.259238 10.263415 2.184522 3.922152 10.920160 11.203207 9.218384 9.158359 9.608934 1.093753 3.448648 2.176321 7.801677 5.280921 5.694073 6.060185 8.544311 9.662504 8.253055 8.102449 10.683830 2.520581 5.016766 11.806215 12.260624 9.783558 9.684147 10.430169 0.000000 2.923971 5.891855 4.974983 6.395482 7.349269 4.711772 7.072103 8.752498 6.683001 9.732647 3.454062 8.240747 9.471859 9.392088 7.630977 6.350089 11.103136 3.927568 2.184989 10.779163 11.576311 8.208888 7.033759 7.942285 3.449228 1.093753 2.178050 6.794255 5.074840 4.932299 8.250193 10.379203 8.911722 8.125960 5.818605 11.874570 5.019992 2.521349 11.354780 12.657856 9.064995 7.094910 8.631509 4.346717 0.000000 0.3005790 0.0942564 0.0767584 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= 291 292 293 293 293 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 17105 LenP2D= 53307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.15D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 290 290 290 290 292 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1513.51901376989 -1513.64414085647 -0.125127086584 -1513.85706869081 -0.212927834343 -1513.86307993576 -0.006011244947 -1513.88804347015 -0.024963534386 -1513.88934922962 -0.001305759473 -1513.88944045232 -0.000091222697 -1513.88946673507 -0.000026282753 -1513.88958894713 -0.000122212065 -1513.88960895295 -0.000020005813 -1513.88959768671 0.000011266233 -1513.88961084941 -0.000013162694 -1513.88961130059 -0.000000451186 -1513.88961130370 -0.000000003108 -1513.88961130387 -0.000000000166 -1513.88961130394 -0.000000000075 -1513.88961130392 0.000000000025 -1513.88961130 17 1.508338132526e+03 -8.323069392858e+03 2.911186096873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. 8.40783732e-01 -2.79801360e-01 -1.29482318e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045274040 0.006268429 -0.005619944 -0.016610733 0.004395460 0.008758424 0.000048723 -0.002313425 0.005650610 -0.001124716 -0.000975322 -0.009839049 0.007859562 -0.004829762 -0.005953202 0.004644295 -0.001717355 -0.005858563 0.003773537 0.013051834 0.006621027 -0.004170207 -0.008127314 -0.004023883 0.000678606 0.004992934 -0.006261185 0.007069737 0.013243891 0.006238662 0.009387192 -0.006015470 0.001884133 -0.008416896 -0.005714813 -0.001701146 0.015873200 0.005794171 -0.000582470 -0.016628882 -0.005067053 0.000241518 0.002562052 0.006260172 0.004452531 -0.002438035 -0.000970938 -0.005258283 -0.010132732 0.009323735 0.007689819 0.005287575 0.009627612 0.004585058 0.003602110 -0.007175769 -0.001474531 0.016432873 0.001484214 -0.003235556 0.012778579 -0.007753040 -0.007445671 0.003904733 -0.000607829 0.009338596 -0.003707534 -0.008127319 -0.005286826 0.002175570 -0.008504035 0.005700504 -0.000200795 0.005169864 0.001211825 -0.001162332 -0.006509372 -0.002593156 0.020840328 -0.002614906 0.002695647 -0.006582026 0.000832634 0.009612794 -0.000473151 -0.000150178 -0.010293039 -0.004285784 0.000728136 -0.000614731 -0.002606806 0.001712283 0.001680535 0.001408152 0.002943872 0.001486664 0.000292708 -0.003338858 -0.001610161 0.000885952 0.002665795 0.000159274 -0.001939530 0.001250414 -0.003706899 0.001462537 0.004127335 0.002032739 -0.000776236 -0.002308218 -0.000518414 0.001350484 -0.001140383 -0.000228988 0.001919520 -0.003070076 -0.002113027 0.004816730 0.001904695 0.000058931 0.002102001 -0.000212355 0.004333879 -0.001298248 -0.004512302 -0.002169980 0.001035004 -0.004632739 0.002531779 -0.001995154 0.002219113 0.000343833 -0.002367925 -0.001607762 -0.000920076 0.045274040 0.007074073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1513.90343927491 -1513.90346363092 -0.000024356010 -1513.90346365615 -0.000000025231 -1513.90346373216 -0.000000076011 -1513.90346376003 -0.000000027872 -1513.90346376268 -0.000000002646 -1513.90346376268 -0.000000000001 -1513.90346376272 -0.000000000045 -1513.90346376 8 1.507180395280e+03 -8.261230235893e+03 2.880927863779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.702207 -18.790096 -14.011557 -9.994633 -9.969739 -9.968777 -9.957057 -9.928797 -9.923304 -9.922443 -9.922163 -9.920076 -9.919915 -9.917773 -9.917028 -9.916776 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0.126679 0.131034 0.132272 0.134445 0.137319 0.143759 0.144923 0.150124 0.154180 0.160300 0.164415 0.170703 0.175698 0.179214 0.188398 0.191677 0.198946 0.203879 0.206607 0.211238 0.226253 0.232839 0.234318 0.240350 0.245956 0.250202 0.256190 0.258775 0.262869 0.272297 0.273968 0.276697 0.289029 0.292209 0.293544 0.297618 0.300285 0.301395 0.311077 0.320519 0.324519 0.329207 0.332551 0.339437 0.343029 0.346822 0.348848 0.350687 0.353329 0.354761 0.362512 0.363084 0.366625 0.368879 0.371306 0.371929 0.380621 0.383440 0.390019 0.395286 0.397522 0.401119 0.401620 0.408412 0.409797 0.412976 0.415154 0.420245 0.424721 0.427774 0.433339 0.436927 0.439692 0.440467 0.449589 0.454076 0.459563 0.468741 0.475650 0.485165 0.491554 0.503180 0.508673 0.514218 0.519074 0.523387 0.541595 0.556536 0.565039 0.577928 0.582646 0.594820 0.597722 0.605227 0.612071 0.617382 0.619207 0.630007 0.635658 0.638928 0.649332 0.658127 0.668998 0.680858 0.688486 0.689296 0.692218 0.705887 0.724996 0.736104 0.738127 0.745689 0.768141 0.779811 0.794652 0.797922 0.828165 0.834137 0.860491 0.884014 0.893700 0.901973 0.912155 0.915228 0.930186 0.940400 0.949826 0.952957 0.958926 0.980293 0.980854 0.992671 0.998156 1.000214 1.013777 1.030569 1.032959 1.044528 1.058119 1.070340 1.080828 1.094315 1.115393 1.123342 1.139031 1.164832 1.173372 1.182429 1.193050 1.217472 1.225486 1.238518 1.253675 1.279074 1.293504 1.317743 1.364218 1.369909 1.381179 1.438715 1.456585 1.479907 1.495070 1.518295 1.557874 1.841772 5.875747 5.906868 5.911113 8.807475 22.268647 22.330795 22.373759 22.473711 22.507461 22.551887 22.554341 22.563053 22.571884 22.584360 22.594044 22.616022 22.643840 22.653984 22.675488 22.682708 22.691036 22.697185 22.714388 22.747757 22.770011 22.771214 22.779386 22.810823 31.510347 41.580917 217.708666 137.016895 29.115641 22.046833 15.958536 15.956603 15.955146 15.957261 15.953995 15.954645 15.954691 15.953260 15.954795 15.954449 15.954467 15.953107 15.952992 15.954007 15.955694 15.956051 15.953858 15.955800 15.954722 15.955401 15.954117 15.954364 15.955858 15.953994 21.398067 20.479119 20.497455 20.497529 2.388865 1.919009 1.828966 1.542755 1.533853 2.103171 1.664827 1.623399 1.762077 1.617900 1.716587 1.612316 1.742423 1.757560 1.712440 1.704362 1.495915 1.491735 1.423729 1.606184 1.463158 1.558622 1.413985 1.311043 1.411639 1.168898 1.085057 1.455700 1.557471 1.320597 1.431131 1.380239 1.333912 1.367189 1.434087 1.434820 1.319356 1.460365 1.200435 1.509101 1.235058 1.356732 1.478228 1.145324 1.104697 1.455371 1.514302 1.639778 1.104734 1.447724 1.462895 1.430066 1.402745 1.663815 1.652472 1.746896 1.377996 2.309834 1.239171 1.145215 1.191857 1.296671 1.579596 1.441315 1.807556 1.525921 1.431921 1.493353 1.386485 1.476580 1.438488 1.504769 2.650591 1.487032 1.877399 2.172936 1.353563 1.647550 1.306213 1.475595 1.325264 1.262913 1.564499 1.259910 1.372215 1.379421 1.362596 1.282012 1.292250 1.438744 1.233706 1.321297 1.307517 1.385734 1.711534 1.415417 1.525972 1.571653 1.586015 1.520519 1.747051 1.256207 1.256098 1.314461 1.001664 1.391993 1.153164 1.229600 1.227050 1.372875 1.351782 1.315220 1.365355 1.396224 1.423923 1.419054 1.430086 1.423260 1.561502 1.722717 1.563642 1.372997 1.602970 1.573750 1.784531 1.482792 1.676961 1.393671 1.872792 1.757754 1.703892 1.936379 1.648876 1.681026 1.876232 1.786731 1.502983 1.637614 1.693625 1.619550 1.844509 1.641025 1.648844 1.728971 1.794563 1.803008 1.797776 1.850438 1.899723 1.702878 1.902684 1.923693 2.158974 1.862135 2.057757 2.325520 1.864746 1.934032 2.090747 2.029136 1.817467 2.132056 1.885691 2.063804 1.744992 1.864946 2.077666 2.055482 2.069898 2.294376 2.109920 2.055428 2.124743 1.943660 1.998543 2.460987 2.087622 1.846339 2.166785 2.265418 3.259944 2.068788 2.853433 2.964021 3.173768 2.448350 2.194504 2.728837 2.136312 2.049710 2.490473 2.890516 2.729923 2.847804 2.548037 2.642791 2.497992 2.393520 2.377726 2.300502 2.575470 2.489052 2.404664 2.614200 2.432065 2.753306 2.721435 2.889388 2.861899 2.877256 2.880000 2.859955 2.913886 2.902877 2.893734 2.984467 2.963478 2.994211 2.930093 2.929168 2.918197 2.997945 3.004369 2.993894 2.975276 3.006355 2.917607 3.445156 2.763400 2.693742 2.645516 2.929567 2.580760 2.722139 2.666199 2.924850 2.941368 2.990093 2.769219 2.802069 3.081527 2.865585 2.854713 3.037259 2.818195 3.049135 3.028530 2.951546 2.979452 3.278630 3.483269 5.356207 16.519417 16.515635 16.581176 34.858940 57.409069 57.406573 57.406500 57.406660 57.409033 57.410127 57.406418 57.407853 57.400738 57.401336 57.405062 57.412476 57.402492 57.391382 57.401406 57.400408 57.398220 57.399922 57.397819 57.395192 57.386200 57.385964 57.382713 57.383523 80.073256 105.840893 561.918760 1.507180395280D+03 PT7538.500S 2018-04-24T23:06:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.015450 -0.273289 -0.289642 -0.429017 0.143456 -0.208612 0.178752 0.205906 0.466399 0.399982 0.360421 -0.412365 -0.458293 -0.384790 -0.377223 -0.388624 -0.449038 -0.385591 -0.354364 -0.274770 -0.253447 -0.259038 -0.239244 -0.241316 -0.204698 -0.220421 -0.151851 0.251669 0.261264 0.271601 0.255714 0.243442 0.250533 0.266139 0.252638 0.243757 0.285327 0.263585 0.230399 0.232273 0.231661 0.230314 0.233171 0.256259 0.256420 0.00000 -9.96878 -9.95706 -9.92880 -9.92330 -9.92244 -9.92216 -9.92008 -9.91992 -9.91777 -9.91703 -9.91678 -9.91231 -9.91099 -9.91050 -9.90977 -9.90962 -9.90895 -9.90860 -9.90811 -9.90747 -9.90636 -9.90572 -9.18124 -7.00694 -6.99332 -6.99295 -0.97037 -0.85545 -0.81166 -0.79938 -0.78035 -0.76657 -0.74852 -0.72295 -0.69468 -0.69230 -0.68629 -0.67762 -0.67006 -0.65681 -0.62097 -0.60837 -0.56934 -0.56642 -0.55156 -0.54940 -0.54140 -0.53771 -0.51747 -0.49510 -0.47956 -0.46687 -0.46161 -0.45732 -0.43548 -0.42945 -0.42304 -0.41422 -0.41178 -0.40751 -0.40074 -0.39670 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97456 1.01043 1.08730 0.92848 1.78212 1.80302 1.80243 0.22892 0.22743 0.22778 0.66059 0.92521 0.91442 0.57250 0.97232 0.97604 1.13239 0.85926 0.94680 0.91941 1.02563 1.11442 1.27129 0.25862 0.30318 0.44997 1.15933 0.83095 0.83232 0.75542 0.94676 1.17286 0.94034 0.16069 0.40429 0.09935 1.17431 0.81387 0.71981 0.70922 0.78658 0.88564 0.93646 0.06065 0.07522 0.23795 1.17426 0.81383 0.73781 0.39853 0.90382 0.87841 0.83766 -0.06671 0.00243 0.17604 1.17447 0.81385 0.74563 0.62220 0.89078 0.76233 0.87716 0.03525 0.13912 0.12436 1.17442 0.81382 0.76650 0.36326 0.76618 0.92709 0.84444 0.03837 -0.02420 0.16160 1.17434 0.81371 0.74821 0.50534 0.91028 0.88682 0.80942 -0.06699 -0.10880 0.12859 1.17441 0.81390 0.75550 0.39227 0.80647 0.89113 0.88025 0.12255 -0.13653 -0.15079 1.17433 0.81381 0.75197 0.45358 0.91874 0.88224 0.81332 -0.10416 -0.22479 0.10546 1.17436 0.81391 0.75206 0.44058 0.88764 0.89234 0.81858 -0.13792 -0.11921 0.13016 1.17434 0.81403 0.74792 0.56059 0.93423 0.88132 0.81371 0.09246 0.15157 0.23215 1.17438 0.81397 0.75146 0.57585 0.92120 0.89646 0.79606 0.16114 0.16103 0.21119 1.17435 0.81398 0.75007 0.55886 0.91786 0.90210 0.80224 0.04584 0.18955 0.23386 1.17439 0.81399 0.75222 0.56690 0.79035 0.93999 0.88308 0.20806 0.13179 0.11679 1.17439 0.81404 0.75232 0.55244 0.79610 0.91316 0.90291 0.22184 0.02000 0.22908 1.17438 0.81398 0.75211 0.56341 0.90980 0.90177 0.80004 0.08611 0.21007 0.23458 1.17439 0.81401 0.75268 0.57099 0.91583 0.89723 0.79818 0.04354 0.19890 0.23045 1.17439 0.81401 0.75230 0.55985 0.91644 0.89705 0.79910 0.03936 0.19674 0.21304 1.17441 0.81409 0.75362 0.53873 0.92443 0.88627 0.79336 0.06893 0.09671 0.21760 1.17440 0.81415 0.75243 0.53709 0.93383 0.87814 0.79762 0.14609 0.03392 0.18366 1.17441 0.81413 0.75483 0.52993 0.79108 0.91079 0.90259 0.22717 -0.03154 0.17231 1.17442 0.81413 0.75439 0.53014 0.78959 0.93054 0.88416 0.20384 0.12019 0.03403 1.17443 0.81415 0.75552 0.54032 0.78537 0.93140 0.88399 0.18897 0.10407 0.05980 1.17438 0.81407 0.75253 0.52236 0.91797 0.89224 0.80679 0.02076 0.12186 0.17821 1.17438 0.81407 0.75201 0.52485 0.91873 0.88607 0.81343 0.02378 0.10011 0.20903 1.17452 0.81397 0.75215 0.64546 0.74708 0.92492 0.85545 -0.04010 0.04656 0.18584 0.51378 0.23268 0.51174 0.22403 0.50001 0.22419 0.51202 0.23784 0.51538 0.24330 0.51820 0.23422 0.51432 0.22368 0.51578 0.24054 0.51622 0.24282 0.51127 0.20842 0.51186 0.22012 0.51627 0.25679 0.51602 0.25513 0.51582 0.25618 0.51613 0.25731 0.51579 0.25465 0.51153 0.23292 0.51166 0.23277 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.061412 -0.280965 -0.302286 -0.399731 0.143908 -0.185143 0.168518 0.199062 0.450836 0.415487 0.347518 -0.402332 -0.462740 -0.388714 -0.377565 -0.376279 -0.446240 -0.396189 -0.362278 -0.268145 -0.251339 -0.245688 -0.235420 -0.238023 -0.201165 -0.216444 -0.105867 0.253545 0.264233 0.275793 0.250137 0.241319 0.247588 0.262005 0.243680 0.240965 0.280306 0.268022 0.226945 0.228856 0.227995 0.226560 0.229560 0.255553 0.255573 0.00000 1.04970520e+00 -3.30735502e-01 -1.86470373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6681 -0.8406 -0.4740 2.8373 -176.2987 -148.8539 -158.9985 3.5597 0.9659 6.5755 -14.9150 12.5298 2.3852 3.5597 0.9659 6.5755 367.6898 -20.0021 12.6035 54.1811 13.5243 6.3789 52.9307 -17.1170 31.9288 -12.9193 -14033.7468 -3673.3917 -811.1337 158.1189 -334.9466 -29.4293 78.7832 -137.0957 9.4635 -2736.8359 -2372.9360 -773.8884 141.8592 24.2203 -68.7251 0 -1513.9034638 7.811E-9 1.855E-5 -11.0889177,9.3156117,1.773306,2.6465613,0.718115,4.88875 C01 [X(C24H18Cl1N1O1)] 1.0497052 -0.3307355 -0.1864704 @ -0.000038369 0.000007375 -0.000001310 -0.000059821 -0.000046481 -0.000014665 -0.000034939 -0.000039912 -0.000032091 0.000057970 0.000000127 0.000028324 -0.000006362 -0.000014630 -0.000008571 0.000001734 0.000070812 0.000051376 0.000063113 0.000032528 0.000005997 -0.000013123 -0.000033021 -0.000004123 -0.000012822 0.000003665 -0.000014810 0.000017582 0.000043002 0.000008232 0.000002459 -0.000003745 -0.000001829 -0.000033991 -0.000026053 -0.000011840 0.000030422 -0.000013724 -0.000012475 -0.000020063 0.000008277 0.000002704 0.000002016 -0.000004316 0.000009677 -0.000005622 -0.000004090 0.000005804 -0.000017569 -0.000006241 -0.000003312 -0.000004482 -0.000008321 -0.000000102 0.000006853 0.000008728 0.000006260 0.000021399 0.000014929 0.000002431 0.000002231 -0.000027922 -0.000012789 -0.000002710 0.000003495 -0.000000237 -0.000000653 0.000004032 0.000007078 -0.000000839 0.000003212 -0.000000344 -0.000009438 0.000010333 0.000002849 -0.000031914 0.000007903 -0.000002476 0.000071260 -0.000009210 0.000003996 -0.000001400 -0.000001225 -0.000006533 0.000004275 -0.000004418 -0.000000362 0.000010932 0.000012563 -0.000007702 0.000011911 0.000007485 -0.000004494 -0.000004968 0.000002277 -0.000003835 0.000003995 -0.000003019 -0.000002618 -0.000002580 -0.000000787 -0.000001323 -0.000001169 0.000000618 0.000004817 0.000005895 -0.000003895 -0.000007008 0.000005042 0.000005132 -0.000001225 -0.000003400 0.000003179 0.000004530 -0.000007581 -0.000008755 -0.000002533 -0.000001607 0.000002165 -0.000001069 -0.000001576 0.000001204 0.000001019 -0.000002267 0.000000013 0.000006359 -0.000004036 0.000001915 0.000004216 0.000003068 0.000002466 -0.000002630 0.000001146 0.000002333 0.000006640 353.71589999999975 AuxInfo=1/0/N:24,22,23,21,20,17,15,16,14,18,19,13,25,26,12,10,9,11,27,8,7,5,4,6,1,3,2/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s5;s4;s8;s6;s7;s10s12;s8;s9;s9;s10;s11;s11;s14;s17s20;s15;s16;s22s23;s18;s19;s1s25s26;s4;s6;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000282385 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.71589999999975 0 1 AuxInfo=1/0/N:24,22,23,21,20,17,15,16,14,18,19,13,25,26,12,10,9,11,27,8,7,5,4,6,1,3,2/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s5;s4;s8;s6;s7;s10s12;s8;s9;s9;s10;s11;s11;s14;s17s20;s15;s16;s22s23;s18;s19;s1s25s26;s4;s6;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4204.inp" -scrdir="/scratch/" chk=000282385-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 000282385 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000024 0.038686 0.009651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.587701e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2359.2185552920 314 732 314 97 97 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 45 45 45 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 0 353.71589999999975 AuxInfo=1/0/N:24,22,23,21,20,17,15,16,14,18,19,13,25,26,12,10,9,11,27,8,7,5,4,6,1,3,2/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s5;s4;s8;s6;s7;s10s12;s8;s9;s9;s10;s11;s11;s14;s17s20;s15;s16;s22s23;s18;s19;s1s25s26;s4;s6;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796430 0.000000 6.848307 2.464119 0.000000 8.318244 2.957449 1.497401 0.000000 8.863471 2.487697 2.482585 1.530558 0.000000 6.155276 1.529206 1.439313 2.443991 2.837595 0.000000 8.152991 1.405605 2.777619 2.539595 1.409278 2.465686 0.000000 10.276767 3.776941 3.814686 2.598187 1.443324 4.279929 2.454353 0.000000 8.825065 3.863476 2.479678 1.541506 2.593933 3.094895 3.559033 3.378232 0.000000 10.947108 4.243034 4.944144 3.919835 2.503920 5.145728 2.842483 1.449991 4.711079 0.000000 4.636908 2.451213 2.469293 3.813850 4.280754 1.519250 3.714752 5.717639 4.419774 6.500043 0.000000 8.972540 2.384262 4.184000 3.871340 2.479792 3.762905 1.432729 2.851969 4.832950 2.456567 4.821948 0.000000 10.322853 3.673127 5.063745 4.393342 2.865103 4.908480 2.444467 2.486779 5.287833 1.435888 6.092832 1.388871 0.000000 11.202516 5.005313 4.438848 3.017068 2.521657 5.201041 3.787038 1.436867 3.457575 2.473587 6.650528 4.287849 3.784949 0.000000 9.586001 4.213460 3.588839 2.593650 2.964513 3.764436 3.767213 3.465425 1.414766 4.566050 5.145714 4.793106 5.116106 3.598674 0.000000 8.817233 4.920098 3.032158 2.544773 3.892272 3.814064 4.834628 4.653669 1.419002 6.045255 4.830921 6.174318 6.670676 4.480797 2.440791 0.000000 12.362198 5.674586 6.238722 5.089312 3.809322 6.545233 4.274302 2.492107 5.746617 1.431872 7.916621 3.767881 2.499350 2.832691 5.500399 7.012317 0.000000 4.109948 2.744892 3.684456 4.931957 5.053538 2.564847 4.134088 6.431194 5.635754 6.953220 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7.676576 2.444359 0.000000 10.269343 6.244289 5.062120 4.385090 5.251897 5.349983 6.080622 5.742214 2.844298 6.929725 6.397342 7.204220 7.565006 5.487962 2.451630 2.448411 7.719201 7.600153 6.428269 6.455199 7.523183 1.412322 1.416154 0.000000 2.795345 4.151730 4.847058 6.201908 6.431403 3.859604 5.531445 7.813226 6.858769 8.332988 2.455559 6.235423 7.605333 8.893993 7.468992 7.235237 9.753773 1.413109 2.828438 10.202672 10.598176 8.346198 8.138114 8.657675 0.000000 2.795191 4.900251 4.299596 5.754556 6.550894 3.835925 6.139741 7.975361 6.155597 8.867235 2.459446 7.248031 8.514647 8.733654 7.036689 6.046810 10.261871 2.833848 1.411963 10.117936 10.823356 7.727375 6.838152 7.642397 2.461370 0.000000 1.826063 5.023724 5.069412 6.522251 7.050539 4.329311 6.371871 8.471566 7.054490 9.173856 2.810846 7.268717 8.607717 9.400188 7.809663 7.153793 10.592399 2.428564 2.425163 10.756747 11.308064 8.572083 7.979327 8.654305 1.407484 1.408214 0.000000 8.850382 3.848085 2.086909 1.108010 2.157371 3.344311 3.321482 2.776752 2.152519 4.158640 4.550595 4.530490 4.851886 2.784050 3.318601 2.759137 5.144833 5.694518 4.914521 4.103934 5.132202 4.506169 4.108752 4.825737 6.890404 6.257507 7.106781 0.000000 6.618421 2.101398 2.072742 2.621390 3.056780 1.108431 2.827429 4.418340 2.693480 5.315852 2.184255 4.080700 5.149265 5.254846 3.065320 3.421357 6.674713 3.173540 2.978668 6.599909 7.224924 3.993669 4.274802 4.519927 4.409987 4.271620 4.826536 3.657549 0.000000 6.688237 2.790672 1.028213 2.127466 2.894532 2.069345 3.097152 4.109496 3.361127 5.150592 2.676135 4.373293 5.231285 4.733038 4.523256 3.813047 6.411454 3.733389 3.061533 6.057981 6.798134 5.721848 5.176491 5.997538 4.782032 4.276147 4.980742 2.299433 2.962088 0.000000 8.623181 2.543523 4.752045 4.711191 3.448904 4.062787 2.172637 3.945258 5.651439 3.461541 4.843705 1.094134 2.176009 5.381564 5.590086 6.951038 4.671602 4.603142 6.230838 6.195434 5.905319 6.835967 7.987744 7.941068 5.841876 7.202767 7.013685 5.431011 4.414058 4.891734 0.000000 11.028587 4.542574 6.118595 5.489269 3.961302 5.880477 3.441993 3.477383 6.358632 2.188820 6.976064 2.158646 1.096201 4.659385 6.097462 7.750715 2.724087 6.988848 8.269716 4.908121 4.116319 7.304234 8.731781 8.539856 8.276470 9.389896 9.368848 5.924824 6.118712 6.242596 2.518663 0.000000 10.947344 5.180674 4.099103 2.654303 2.762900 5.049175 4.160203 2.196418 2.858186 3.471420 6.460528 4.948365 4.676467 1.094850 3.248028 3.631731 3.927145 7.509665 6.968275 2.154845 3.442643 4.233038 4.531906 4.790209 8.814062 8.354652 9.162628 2.225359 5.055047 4.444447 6.020694 5.625995 0.000000 9.823875 3.867049 3.858382 2.807649 2.569977 3.833838 3.204196 2.897246 2.175366 3.750108 5.286056 3.989519 4.210200 3.308854 1.095257 3.434556 4.696466 6.145735 6.051010 4.338821 4.949114 2.178777 3.919595 3.442238 7.493221 7.415023 8.023005 3.610634 3.208754 4.726520 4.792142 5.131618 3.307808 0.000000 8.417212 5.118974 2.863404 2.715850 4.223404 3.893989 5.141326 5.052934 2.174301 6.475809 4.698901 6.532318 7.084238 4.867133 3.431260 1.096510 7.464646 6.101665 4.397917 6.115127 7.322402 3.915508 2.179166 3.443583 7.043620 5.622786 6.819365 2.640970 3.770216 3.415751 7.284835 8.179635 3.964970 4.336360 0.000000 12.942242 6.258907 7.112885 6.054879 4.682377 7.290970 4.901306 3.478423 6.740827 2.181473 8.601867 4.099705 2.715935 3.929495 6.419591 8.043448 1.096841 8.919032 9.730153 3.443300 2.169363 7.487290 8.918061 8.674983 10.270114 10.986176 11.205200 6.163721 7.437313 7.251317 4.824181 2.479092 5.023955 5.532950 8.507799 0.000000 4.972720 2.330034 3.987447 5.013163 4.799766 2.772749 3.656455 6.079357 5.796476 6.391400 2.170520 4.149340 5.534325 7.316019 6.185531 6.564988 7.800439 1.092450 3.433368 8.539012 8.759621 7.227879 7.555815 7.856324 2.177450 3.926260 3.422968 5.831705 3.342426 4.058763 3.687996 6.155192 7.441382 5.945164 6.601997 8.236556 0.000000 4.972331 4.162279 2.657513 3.960649 5.072903 2.708960 5.082564 6.436416 4.177415 7.548837 2.173155 6.419759 7.509363 6.965026 5.212566 3.908640 8.871590 3.434117 1.094634 8.357240 9.229222 5.888399 4.772388 5.703873 3.923036 2.177246 3.422010 4.397440 3.003265 2.897043 6.694236 8.512830 6.438553 5.765294 3.446763 9.725619 4.331745 0.000000 13.293003 7.159430 6.477485 5.044307 4.681763 7.335704 5.900455 3.459268 5.218035 3.935567 8.776307 6.192218 5.371413 2.162716 5.210063 5.958500 3.431311 9.696684 9.389198 1.095741 2.187940 5.941017 6.605012 6.600173 11.040178 10.769226 11.503054 4.587341 7.336919 6.709983 7.273213 5.986223 2.475356 4.998305 6.327496 4.344720 9.469429 8.901001 0.000000 14.182739 7.598026 7.689282 6.360153 5.408186 8.243774 6.197667 3.965007 6.785213 3.456800 9.671627 5.893385 4.665744 3.443528 6.528890 7.838384 2.169008 10.297646 10.565407 2.191432 1.095268 7.382288 8.560772 8.357946 11.674224 11.912371 12.395544 6.142863 8.307236 7.856422 6.832524 4.820545 4.337369 5.913079 8.280793 2.508003 9.814568 10.303763 2.515266 0.000000 10.984656 6.008594 5.659601 4.768572 4.997878 5.606401 5.626169 5.235777 3.445765 6.069063 6.835196 6.405278 6.595259 5.196635 2.177210 3.914942 6.745205 7.783383 7.279194 5.969130 6.709928 1.095794 3.439188 2.178129 8.978944 8.542244 9.294959 5.431492 4.675269 6.638125 7.093961 7.412417 4.901163 2.504305 5.011266 7.544216 7.747396 6.817919 6.282790 7.485503 0.000000 9.774155 6.899625 5.046793 4.720664 6.024196 5.667501 6.927923 6.675328 3.450371 8.046294 6.415391 8.245378 8.723162 6.297191 3.920302 2.176170 8.895360 7.773685 5.999669 7.351273 8.603270 3.438676 1.095949 2.181632 8.633943 7.067904 8.304887 4.839802 5.099326 5.788945 8.983760 9.781283 5.356010 5.015535 2.509743 9.933396 8.286483 5.033813 7.368414 9.458074 4.346874 0.000000 10.973272 7.251260 6.119533 5.480864 6.319250 6.346598 7.117244 6.752317 3.940141 7.892010 7.313653 8.198316 8.533360 6.436543 3.445461 3.442086 8.609892 8.491269 7.268712 7.300473 8.357988 2.180416 2.183301 1.095844 9.488586 8.404515 9.428955 5.898545 5.461233 7.056692 8.908751 9.474214 5.740570 4.348084 4.350427 9.542115 8.767967 6.532167 7.359821 9.129049 2.512466 2.515385 0.000000 2.922699 4.770426 5.796571 7.096418 7.161333 4.746666 6.122741 8.491192 7.800012 8.860706 3.449738 6.618904 7.990251 9.655009 8.326361 8.259239 10.263415 2.184522 3.922153 10.920160 11.203208 9.218384 9.158359 9.608935 1.093754 3.448647 2.176322 7.801678 5.280921 5.694073 6.060185 8.544311 9.662504 8.253056 8.102450 10.683830 2.520582 5.016767 11.806215 12.260624 9.783558 9.684147 10.430169 0.000000 2.923972 5.891855 4.974983 6.395482 7.349269 4.711772 7.072102 8.752498 6.683001 9.732647 3.454062 8.240747 9.471859 9.392088 7.630976 6.350089 11.103135 3.927567 2.184989 10.779163 11.576310 8.208887 7.033758 7.942285 3.449228 1.093753 2.178050 6.794255 5.074839 4.932298 8.250193 10.379202 8.911721 8.125960 5.818604 11.874570 5.019992 2.521349 11.354779 12.657856 9.064995 7.094910 8.631508 4.346717 0.000000 C24H18ClNO 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 0 353.71589999999975 AuxInfo=1/0/N:24,22,23,21,20,17,15,16,14,18,19,13,25,26,12,10,9,11,27,8,7,5,4,6,1,3,2/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s5;s4;s8;s6;s7;s10s12;s8;s9;s9;s10;s11;s11;s14;s17s20;s15;s16;s22s23;s18;s19;s1s25s26;s4;s6;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3005790 0.0942564 0.0767584 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= 20503 NPrTT= 104816 LenC2= 17105 LenP2D= 53307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.15D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 290 290 291 292 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1513.56375694420 -1513.67298306880 -0.109226124595 -1513.86808318612 -0.195100117322 -1513.87307673268 -0.004993546563 -1513.90146555069 -0.028388818012 -1513.90317450244 -0.001708951744 -1513.90326273669 -0.000088234257 -1513.90329486442 -0.000032127727 -1513.90345974904 -0.000164884622 -1513.90348142434 -0.000021675294 -1513.90347629196 0.000005132379 -1513.90348237817 -0.000006086209 -1513.90348256767 -0.000000189500 -1513.90348257154 -0.000000003875 -1513.90348257173 -0.000000000190 -1513.90348257171 0.000000000019 -1513.90348257176 -0.000000000052 -1513.90348257 17 1.507180294322e+03 -8.261230142208e+03 2.880927810021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652416 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= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 8.27D+02 1.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.12D+02 2.30D+00. 135 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.06D+00 1.15D-01. 135 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 7.66D-04 3.17D-03. 111 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 2.06D-07 3.41D-05. 17 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 3.12D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 6.49D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 671 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.831 6.763 279.495 2.506 -33.357 174.773 689.650 -6.279 545.353 11.913 -122.479 363.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10307.700S 2018-04-24T23:50:05.000+02:00 -100.70221 -18.79010 -14.01156 -9.99464 -9.96974 -9.96878 -9.95706 -9.92880 -9.92330 -9.92244 -9.92217 -9.92007 -9.91992 -9.91777 -9.91703 -9.91678 -9.91231 -9.91099 -9.91050 -9.90978 -9.90962 -9.90895 -9.90861 -9.90811 -9.90746 -9.90636 -9.90572 -9.18124 -7.00694 -6.99332 -6.99295 -0.97038 -0.85545 -0.81167 -0.79938 -0.78034 -0.76657 -0.74852 -0.72295 -0.69468 -0.69230 -0.68629 -0.67762 -0.67006 -0.65681 -0.62097 -0.60837 -0.56934 -0.56642 -0.55156 -0.54940 -0.54140 -0.53771 -0.51747 -0.49510 -0.47956 -0.46687 -0.46161 -0.45732 -0.43548 -0.42945 -0.42304 -0.41422 -0.41178 -0.40751 -0.40074 -0.39670 -0.38809 -0.38569 -0.38344 -0.37873 -0.37661 -0.36876 -0.36545 -0.35230 -0.34793 -0.33941 -0.32924 -0.32896 -0.32377 -0.31764 -0.31588 -0.30743 -0.30402 -0.29751 -0.29238 -0.28836 -0.26905 -0.26814 -0.25037 -0.24093 -0.23119 -0.23044 -0.22023 -0.21195 -0.20607 -0.18751 -0.07214 -0.05495 -0.05209 -0.04487 -0.04185 -0.03701 -0.01415 -0.01072 0.04482 0.05236 0.05917 0.07922 0.09061 0.09343 0.09540 0.10130 0.10242 0.11711 0.12058 0.12433 0.12668 0.13103 0.13227 0.13444 0.13732 0.14376 0.14492 0.15012 0.15418 0.16030 0.16441 0.17070 0.17570 0.17921 0.18840 0.19167 0.19895 0.20388 0.20661 0.21124 0.22625 0.23283 0.23432 0.24035 0.24595 0.25020 0.25618 0.25877 0.26286 0.27229 0.27397 0.27669 0.28902 0.29220 0.29354 0.29762 0.30028 0.30139 0.31108 0.32051 0.32451 0.32921 0.33255 0.33943 0.34303 0.34682 0.34885 0.35068 0.35333 0.35476 0.36250 0.36308 0.36662 0.36888 0.37130 0.37193 0.38062 0.38343 0.39001 0.39528 0.39752 0.40112 0.40162 0.40840 0.40978 0.41298 0.41515 0.42024 0.42471 0.42777 0.43333 0.43692 0.43968 0.44046 0.44959 0.45407 0.45957 0.46874 0.47565 0.48517 0.49155 0.50318 0.50867 0.51422 0.51907 0.52339 0.54159 0.55655 0.56504 0.57792 0.58265 0.59482 0.59773 0.60522 0.61207 0.61738 0.61921 0.63001 0.63566 0.63893 0.64933 0.65813 0.66901 0.68086 0.68849 0.68928 0.69222 0.70589 0.72499 0.73610 0.73813 0.74569 0.76814 0.77981 0.79465 0.79793 0.82818 0.83413 0.86050 0.88402 0.89370 0.90197 0.91216 0.91523 0.93018 0.94040 0.94982 0.95295 0.95893 0.98030 0.98085 0.99267 0.99815 1.00021 1.01378 1.03057 1.03296 1.04452 1.05812 1.07033 1.08083 1.09432 1.11538 1.12334 1.13902 1.16482 1.17337 1.18243 1.19305 1.21748 1.22548 1.23851 1.25368 1.27908 1.29349 1.31774 1.36422 1.36990 1.38117 1.43871 1.45658 1.47990 1.49507 1.51829 1.55788 1.84177 5.87574 5.90687 5.91111 8.80747 22.26865 22.33079 22.37376 22.47371 22.50746 22.55189 22.55434 22.56305 22.57188 22.58436 22.59404 22.61602 22.64384 22.65398 22.67549 22.68271 22.69104 22.69718 22.71439 22.74775 22.77001 22.77121 22.77939 22.81082 31.51034 41.58092 217.70867 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.061411 -0.280951 -0.302275 -0.399722 0.143943 -0.185124 0.168448 0.199024 0.450859 0.415506 0.347491 -0.402341 -0.462759 -0.388694 -0.377567 -0.376320 -0.446247 -0.396180 -0.362252 -0.268128 -0.251334 -0.245683 -0.235433 -0.238018 -0.201164 -0.216453 -0.105871 0.253541 0.264232 0.275791 0.250135 0.241325 0.247604 0.262015 0.243691 0.240965 0.280298 0.268021 0.226941 0.228858 0.227990 0.226568 0.229554 0.255552 0.255576 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 25 26 27 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C -0.061411 -0.280951 -0.026483 -0.146181 0.143943 0.079107 0.168448 0.199024 0.450859 0.415506 0.347491 -0.152206 -0.221434 -0.141090 -0.115553 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21.2291 27.8018 28.3272 43.8997 56.9066 63.2857 82.8456 125.8405 145.4302 170.6491 180.0199 190.3428 225.2873 237.2690 261.0942 304.1840 336.5273 342.3754 373.3441 400.2902 403.1189 410.6232 415.5863 458.3173 459.9774 483.6609 495.1277 501.8941 519.2383 532.8853 570.6424 583.7358 607.2090 616.1220 623.2332 642.7043 665.5963 685.3002 696.2476 704.9623 710.7766 728.3636 744.9583 757.6187 775.3757 786.3602 797.8391 824.6575 832.3682 837.8125 841.0800 855.3955 869.2178 876.1650 885.1307 928.0968 951.8270 957.1955 971.0759 972.5526 980.9818 982.3532 988.5017 991.1529 998.1435 1004.0236 1020.0443 1033.3358 1035.1362 1059.2932 1071.7753 1085.0060 1106.7284 1120.2345 1150.1363 1168.4377 1171.9918 1178.1683 1179.9259 1187.3873 1194.4344 1214.0624 1225.6975 1234.8801 1242.6534 1276.3742 1284.2768 1292.7937 1314.6665 1323.4128 1343.5495 1363.8370 1372.5911 1383.6578 1389.5980 1405.1824 1422.0075 1432.8057 1437.3549 1450.4894 1456.9925 1478.1706 1481.6778 1517.8580 1579.0777 1586.4561 1593.6181 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