Gaussian 09 GINC-KIMIK2035 CBGUSER 000243540 EM64L-G09RevD.01 20-Jan-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 331.19996099999975 0 1 AuxInfo=1/0/N:12,13,10,11,25,23,24,21,22,17,18,15,16,8,9,20,19,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,23.1,25.4/rA:50P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29971.inp" -scrdir="/scratch/" chk=000243540.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243540 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 31 16 16 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 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 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 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 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 R50 R51 R52 R53 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 2 3 4 5 14 6 8 7 9 8 10 26 9 11 27 28 29 30 31 12 32 33 13 34 35 36 37 38 39 40 41 15 16 17 42 18 43 19 44 19 45 20 21 22 23 46 24 47 25 48 25 49 50 1.6854 1.4814 1.7404 1.7501 1.3928 1.5009 1.4941 1.5029 1.4952 1.5222 1.5163 1.1047 1.5205 1.5162 1.1073 1.0954 1.0954 1.0939 1.0962 1.5255 1.1112 1.1086 1.5255 1.1108 1.1088 1.0956 1.1001 1.0956 1.0954 1.1 1.0961 1.4012 1.4016 1.3951 1.0895 1.3945 1.0901 1.4054 1.0904 1.4056 1.0901 1.479 1.4042 1.4042 1.3971 1.0889 1.3971 1.0888 1.3987 1.0888 1.3987 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 2 2 2 3 3 4 1 1 1 1 1 4 4 8 8 10 5 5 9 9 11 4 4 6 6 28 5 5 7 7 30 6 6 6 12 12 32 7 7 7 13 13 34 10 10 10 36 36 37 11 11 11 39 39 40 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 3 4 5 4 5 5 14 6 8 7 9 10 26 10 26 26 11 27 11 27 27 28 29 28 29 29 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 18 20 20 21 22 22 23 46 46 24 47 47 25 48 48 25 49 49 24 50 50 113.7483 100.8315 102.355 116.22 116.3139 105.3648 115.3596 121.279 122.4683 118.5841 120.3363 115.5092 120.006 121.0523 118.3167 112.8233 115.672 119.6535 120.8711 118.6786 112.7818 121.8476 114.5094 120.3797 120.6304 111.0941 122.3245 114.2804 121.0075 120.51 110.5715 110.9345 110.3573 109.0713 109.6213 110.6286 106.1174 111.0538 110.4243 108.9346 109.6395 110.5414 106.1307 111.2893 111.0531 112.1414 107.3283 107.5894 107.2012 111.3078 111.1137 112.0738 107.3594 107.5768 107.1713 118.9472 118.4012 122.4566 118.2723 120.4383 121.2876 118.3388 120.0425 121.6163 120.505 119.6976 119.7969 120.4501 119.7685 119.7801 119.9753 120.0187 120.0059 120.134 120.156 119.71 119.9921 119.8844 120.1226 119.9926 119.8751 120.1305 120.2123 119.8296 119.958 120.2119 119.8332 119.9548 119.8808 120.0581 120.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 10 10 26 26 4 4 4 8 8 8 26 26 26 11 11 27 27 5 5 5 9 9 9 27 27 27 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 2 2 16 16 2 2 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 18 18 19 19 22 22 19 19 21 21 20 20 46 46 20 20 47 47 21 21 48 48 22 22 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 14 14 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 14 14 6 8 6 8 6 8 7 9 7 9 7 9 15 16 10 26 28 29 11 27 30 31 28 29 28 29 12 32 33 12 32 33 12 32 33 30 31 30 31 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 18 20 18 20 17 20 17 20 21 22 21 22 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 -59.0442 175.8122 67.2656 50.0854 -23.4237 -73.3696 -146.8788 156.2561 82.7469 -130.8043 157.9737 -6.1761 -77.3981 124.1437 52.9217 89.9296 -95.0177 135.1383 -5.3836 1.5373 -136.9538 137.0656 -3.1116 -1.6853 -139.5541 -145.4538 0.8447 1.5539 147.8524 -95.9201 25.7772 141.9817 -163.9378 -42.2405 73.964 47.4003 169.0977 -74.6979 -144.7632 1.338 2.5057 148.607 -94.3824 27.4642 143.6428 -162.4774 -40.6308 75.5479 48.487 170.3336 -73.4877 175.836 56.3297 -63.5866 53.7087 -65.7975 174.2861 -62.9782 177.5155 57.5992 179.3635 59.7653 -60.109 57.0604 -62.5378 177.5879 -59.6024 -179.2006 60.9251 174.5834 -5.8914 -0.2587 179.2665 -174.3603 6.1862 0.5087 -178.9448 -0.0904 -179.8229 -179.6114 0.6562 -0.4107 -179.9883 179.0337 -0.5438 0.1778 -179.9834 179.91 -0.2512 0.0797 -179.7591 179.6573 -0.1816 -56.7098 123.2957 123.129 -56.8656 -179.9079 -0.2594 0.0866 179.7352 -179.963 -0.4486 0.0424 179.5568 -0.1305 179.8675 -179.7782 0.2198 -0.1282 179.803 -179.6414 0.2898 0.0449 -179.9175 -179.9531 0.0845 0.0848 -179.9528 -179.8463 0.1161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 17173 LenP2D= 51654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.16D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00245 0.00301 0.00400 0.00429 0.00480 0.00701 0.00947 0.01541 0.01731 0.01766 0.01930 0.01989 0.02026 0.02056 0.02083 0.02090 0.02092 0.02103 0.02107 0.02111 0.02112 0.02116 0.02118 0.02125 0.02137 0.02155 0.02229 0.02457 0.02566 0.02993 0.03460 0.03611 0.03627 0.03729 0.04224 0.04323 0.04662 0.04950 0.04987 0.05527 0.05537 0.05613 0.05623 0.05894 0.08153 0.08368 0.08501 0.10790 0.11044 0.11554 0.11706 0.12099 0.12164 0.12280 0.12484 0.12745 0.14353 0.15361 0.15613 0.15772 0.15914 0.15968 0.15996 0.15998 0.15999 0.16001 0.16002 0.16014 0.16024 0.16034 0.16049 0.16145 0.16178 0.17029 0.18099 0.18603 0.19020 0.21053 0.21858 0.21916 0.22006 0.22018 0.22341 0.22884 0.23037 0.23561 0.24398 0.25054 0.25688 0.26278 0.26734 0.27963 0.28117 0.29173 0.29944 0.30113 0.30322 0.30810 0.31295 0.31465 0.31828 0.32266 0.32484 0.32616 0.32772 0.32835 0.32930 0.33187 0.33684 0.33764 0.34132 0.34171 0.34177 0.34184 0.34190 0.34204 0.34276 0.34386 0.34702 0.34786 0.34838 0.34860 0.34928 0.34948 0.34953 0.35018 0.35060 0.35371 0.35965 0.41605 0.41692 0.41770 0.42412 0.45056 0.45200 0.45307 0.45552 0.45822 0.45911 0.46315 0.47242 0.53681 0.66087 RFO step: Lambda=-1.14488870D-08. 1 2 0.00106019 0.00000027 0.00000009 0.00000002 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 R50 R51 R52 R53 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 A87 A88 A89 A90 A91 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 3.35235 3.02195 3.29294 3.36532 2.67686 2.86296 2.85474 2.89638 2.88794 2.87744 2.86962 2.07917 2.85983 2.87005 2.07967 2.07016 2.06943 2.07342 2.06827 2.91971 2.09037 2.09512 2.91798 2.09059 2.09571 2.08763 2.08691 2.08995 2.08771 2.08668 2.08980 2.67461 2.67065 2.66493 2.06826 2.66013 2.06792 2.68699 2.07064 2.68925 2.07036 2.81725 2.68946 2.68946 2.66652 2.07123 2.66665 2.07129 2.67264 2.07105 2.67277 2.07108 2.07040 2.00685 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00017 0.00016 -0.00003 -0.00011 -0.00003 -0.00010 -0.00003 -0.00010 -0.00039 -0.00040 -0.00042 -0.00044 -0.00044 -0.00045 0.00025 0.00022 0.00000 0.00000 0.00007 0.00006 0.00010 0.00008 0.00011 0.00007 -0.00003 -0.00001 -0.00007 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00004 0.00002 -0.00015 -0.00008 -0.00006 -0.00010 -0.00011 -0.00010 -0.00013 -0.00015 -0.00001 -0.00005 -0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00019 0.00019 0.00018 0.00027 0.00026 0.00025 0.00024 0.00023 0.00023 -0.00003 -0.00010 0.00001 -0.00006 0.00005 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00002 -0.00010 -0.00008 -0.00011 -0.00010 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 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0.00001 0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00005 0.00001 -0.00002 -0.00005 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00022 0.00004 -0.00005 0.00002 0.00006 -0.00010 -0.00005 -0.00012 0.00009 0.00002 0.00002 0.00000 0.00002 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00006 -0.00004 0.00013 0.00012 0.00007 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00008 0.00006 -0.00004 0.00005 -0.00002 -0.00001 0.00005 -0.00004 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00087 0.00086 0.00090 -0.00017 -0.00031 -0.00018 -0.00033 -0.00022 -0.00036 -0.00022 -0.00023 -0.00025 -0.00026 -0.00026 -0.00028 -0.00008 -0.00012 -0.00004 -0.00006 0.00020 0.00015 0.00000 0.00006 0.00003 0.00002 0.00000 -0.00002 -0.00006 -0.00008 0.00017 0.00018 0.00018 0.00017 0.00019 0.00019 0.00022 0.00023 0.00024 -0.00013 -0.00001 -0.00014 -0.00002 0.00031 0.00025 0.00028 0.00029 0.00024 0.00027 0.00028 0.00023 0.00026 0.00009 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00005 0.00006 0.00005 0.00003 0.00004 0.00013 0.00011 0.00012 0.00007 0.00006 0.00007 -0.00005 -0.00013 -0.00002 -0.00010 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00008 0.00006 0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00005 0.00004 -0.00003 -0.00004 0.00004 -0.00001 0.00007 -0.00009 -0.00010 -0.00017 -0.00018 0.00003 0.00005 0.00004 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00001 3.35213 3.02199 3.29289 3.36534 2.67692 2.86286 2.85469 2.89627 2.88803 2.87746 2.86965 2.07918 2.85984 2.87011 2.07968 2.07017 2.06943 2.07342 2.06826 2.91970 2.09037 2.09512 2.91796 2.09059 2.09570 2.08763 2.08690 2.08995 2.08771 2.08668 2.08981 2.67463 2.67062 2.66493 2.06825 2.66014 2.06791 2.68700 2.07064 2.68924 2.07036 2.81724 2.68946 2.68946 2.66652 2.07123 2.66665 2.07128 2.67264 2.07105 2.67277 2.07108 2.07040 2.00682 1.78834 1.77518 2.00949 2.05824 1.78767 2.19561 2.14264 2.16320 2.05024 2.02247 2.01920 2.01613 2.15205 2.00981 2.01659 2.01068 2.01828 2.14396 2.01129 2.02098 2.05341 1.98243 2.05760 2.08881 2.02538 2.05215 1.97468 2.05392 2.09227 2.02666 1.95028 1.89949 1.89389 1.91949 1.92653 1.87219 1.95987 1.89881 1.88888 1.91929 1.92415 1.87033 1.93874 1.92592 1.94218 1.89176 1.88289 1.88036 1.93767 1.92674 1.94472 1.88927 1.88330 1.88004 2.15736 2.02085 2.10428 2.07501 2.09366 2.11441 2.08742 2.07870 2.11702 2.12869 2.06809 2.08566 2.11860 2.07551 2.08845 2.05234 2.11682 2.11402 2.11242 2.11273 2.05804 2.11324 2.08646 2.08307 2.11327 2.08643 2.08299 2.10009 2.08863 2.09441 2.09998 2.08857 2.09457 2.08175 2.10078 2.10066 -0.63185 -2.82494 1.61315 0.82465 -0.46842 -1.36670 -2.65977 2.66008 1.36701 -1.58286 -2.75514 0.62901 -0.54327 2.85471 1.68242 0.50778 -2.67390 2.29368 -0.14015 0.06515 -2.38390 2.44045 0.00738 0.00136 -2.43794 -2.61853 0.01455 0.02485 2.65794 -1.39727 0.72584 2.75776 -2.60518 -0.48207 1.54985 1.03637 -3.12371 -1.09179 -2.61641 0.01926 0.02357 2.65923 -1.40606 0.72259 2.74921 -2.61986 -0.49121 1.53541 1.02589 -3.12864 -1.10202 3.11806 1.01953 -1.06693 1.00654 -1.09199 3.10473 -1.05585 3.12880 1.04234 -3.13559 1.05236 -1.03589 1.03065 -1.06459 3.13034 -1.02789 -3.12312 1.07181 3.10492 -0.02096 0.00525 -3.12063 -3.10202 0.04903 0.00080 -3.13134 -0.00662 -3.10630 3.11907 0.01938 -0.00576 -3.10925 3.12616 0.02268 0.00184 -3.13662 3.10111 -0.03735 0.00444 -3.14029 3.10764 -0.03708 -0.56263 2.57894 2.58221 -0.55941 3.14052 -0.03243 -0.00105 3.10918 3.13916 -0.03633 -0.00245 3.10524 0.00337 3.13419 -3.10692 0.02390 0.00365 3.13317 -3.10410 0.02541 -0.00217 3.14028 -3.13295 0.00950 -0.00130 3.13943 -3.13077 0.00996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.003479 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.497504e-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 R50 R51 R52 R53 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 2 3 4 5 14 6 8 7 9 8 10 26 9 11 27 28 29 30 31 12 32 33 13 34 35 36 37 38 39 40 41 15 16 17 42 18 43 19 44 19 45 20 21 22 23 46 24 47 25 48 25 49 50 1.774 1.5991 1.7425 1.7808 1.4165 1.515 1.5107 1.5327 1.5282 1.5227 1.5185 1.1003 1.5134 1.5188 1.1005 1.0955 1.0951 1.0972 1.0945 1.545 1.1062 1.1087 1.5441 1.1063 1.109 1.1047 1.1043 1.106 1.1048 1.1042 1.1059 1.4153 1.4132 1.4102 1.0945 1.4077 1.0943 1.4219 1.0957 1.4231 1.0956 1.4908 1.4232 1.4232 1.4111 1.096 1.4111 1.0961 1.4143 1.096 1.4144 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 2 2 2 3 3 4 1 1 1 1 1 4 4 8 8 10 5 5 9 9 11 4 4 6 6 28 5 5 7 7 30 6 6 6 12 12 32 7 7 7 13 13 34 10 10 10 36 36 37 11 11 11 39 39 40 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 3 4 5 4 5 5 14 6 8 7 9 10 26 10 26 26 11 27 11 27 27 28 29 28 29 29 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 18 20 20 21 22 22 23 46 46 24 47 47 25 48 48 25 49 49 24 50 50 114.9838 102.4603 101.7135 115.1361 117.9248 102.4283 125.7921 122.7575 123.9383 117.47 115.8797 115.6911 115.5128 123.3042 115.1522 115.5442 115.2082 115.6356 122.8421 115.2357 115.7945 117.6524 113.5823 117.8939 119.6786 116.0454 117.5817 113.1411 117.6818 119.877 116.1166 111.7427 108.8324 108.5127 109.9776 110.3824 107.2683 112.2951 108.7962 108.223 109.9668 110.2441 107.1604 111.0813 110.3471 111.2792 108.3894 107.8817 107.7369 111.0193 110.3953 111.4242 108.2462 107.9056 107.718 123.608 115.7883 120.5636 118.8915 119.9582 121.1439 119.6012 119.0998 121.2967 121.9648 118.4909 119.5012 121.3881 118.9173 119.6587 117.5892 121.2856 121.125 121.0342 121.0499 117.9159 121.0804 119.5463 119.3492 121.0818 119.5442 119.3458 120.3264 119.6698 120.0009 120.3203 119.6662 120.0099 119.2747 120.366 120.3593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 10 10 26 26 4 4 4 8 8 8 26 26 26 11 11 27 27 5 5 5 9 9 9 27 27 27 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 2 2 16 16 2 2 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 18 18 19 19 22 22 19 19 21 21 20 20 46 46 20 20 47 47 21 21 48 48 22 22 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 14 14 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 14 14 6 8 6 8 6 8 7 9 7 9 7 9 15 16 10 26 28 29 11 27 30 31 28 29 28 29 12 32 33 12 32 33 12 32 33 30 31 30 31 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 18 20 18 20 17 20 17 20 21 22 21 22 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 -36.2525 -161.9063 92.3752 47.2584 -26.8203 -78.296 -152.3747 152.4235 78.3448 -90.6787 -157.8448 36.0539 -31.1123 163.5778 96.4116 29.0984 -153.1967 131.4208 -8.0263 3.7214 -136.5957 139.8271 0.4194 0.076 -139.6849 -150.0311 0.8347 1.4273 152.2932 -80.0672 41.5771 157.9974 -149.2757 -27.6314 88.789 59.367 -178.9886 -62.5683 -149.9018 1.1041 1.3583 152.3641 -80.5791 41.3866 157.502 -150.1237 -28.158 87.9573 58.7629 -179.2714 -63.156 178.6468 58.4109 -61.1353 57.6656 -62.5703 177.8835 -60.4997 179.2644 59.7182 -179.6584 60.2939 -59.3545 59.0445 -61.0032 179.3484 -58.8975 -178.9451 61.4065 177.9019 -1.1932 0.3019 -178.7932 -177.7348 2.8074 0.0454 -179.4124 -0.3791 -177.9769 178.7049 1.1071 -0.3313 -178.146 179.1142 1.2995 0.1037 -179.7124 177.6779 -2.1381 0.2563 -179.9274 178.055 -2.1286 -32.2311 147.7683 147.9594 -32.0413 179.9371 -1.8613 -0.0623 178.1394 179.8624 -2.0804 -0.1382 177.919 0.1936 179.5757 -178.0115 1.3706 0.2087 179.5171 -177.8522 1.4561 -0.1232 179.9254 -179.5032 0.5453 -0.0756 179.8759 -179.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 331.19996099999975 AuxInfo=1/0/N:12,13,10,11,25,23,24,21,22,17,18,15,16,8,9,20,19,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,23.1,25.4/rA:50P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.685411 0.000000 1.481426 2.654480 0.000000 1.740413 2.640475 2.738966 0.000000 1.750095 2.676882 2.748822 2.775963 0.000000 2.827437 3.115458 3.537176 1.500929 4.166180 0.000000 2.799733 3.911489 3.129128 3.953612 1.502926 5.384052 0.000000 2.837818 2.945320 4.047488 1.494086 3.596787 1.522163 4.988666 0.000000 2.818142 4.065542 3.560791 3.266515 1.495235 4.766716 1.520506 4.158846 0.000000 4.039766 4.594230 4.457130 2.551913 5.314676 1.516319 6.367420 2.645244 5.600916 0.000000 4.035710 4.743369 4.391074 5.286796 2.555800 6.691186 1.516220 6.131050 2.641350 7.778383 0.000000 4.471717 5.139234 4.378557 3.405139 5.950611 2.505830 6.789361 3.924793 6.262089 1.525461 8.252497 0.000000 4.458641 4.873023 4.514100 6.003037 3.395475 7.265980 2.507536 6.881108 3.919707 8.444429 1.525453 8.750802 0.000000 2.605997 1.392779 3.154835 3.950219 3.146435 4.476503 4.049663 4.308447 4.637342 5.932731 4.506249 6.329547 4.228515 0.000000 3.408556 2.406729 3.378987 4.797736 4.242595 5.103219 4.891212 5.291284 5.678129 6.449354 5.340872 6.544977 4.739584 1.401206 0.000000 3.450142 2.400249 4.195541 4.749411 3.269743 5.461747 4.059737 4.942400 4.696128 6.950174 4.067166 7.517007 3.765240 1.401565 2.456754 0.000000 4.652863 3.669178 4.542310 6.133328 5.188223 6.490594 5.615027 6.597900 6.605511 7.844195 5.731638 7.906647 4.807428 2.400304 1.395082 2.814552 0.000000 4.684628 3.664882 5.175285 6.096451 4.438343 6.773062 4.918607 6.323493 5.794103 8.256804 4.584926 8.721141 3.865791 2.400960 2.815875 1.394516 2.434096 0.000000 5.183159 4.161813 5.324743 6.690437 5.276068 7.218356 5.633204 7.042963 6.662468 8.653989 5.400889 8.898275 4.404239 2.772270 2.431426 2.430476 1.405383 1.405620 0.000000 6.622695 5.640381 6.667328 8.161117 6.609941 8.689019 6.796800 8.511856 7.929736 10.117074 6.338882 10.311805 5.146820 4.251249 3.782243 3.781352 2.498437 2.498480 1.478980 0.000000 7.222682 6.479006 7.006212 8.864302 7.213012 9.451002 7.141514 9.402576 8.433276 10.810150 6.631455 10.847948 5.249650 5.102528 4.436572 4.788807 3.109376 3.592536 2.498883 1.404217 0.000000 7.601821 6.442070 7.823067 9.027117 7.516775 9.487609 7.823764 9.182196 8.848892 10.957613 7.274245 11.265480 6.181515 5.103464 4.791732 4.438025 3.593656 3.110731 2.499112 1.404161 2.428565 0.000000 8.614273 7.851566 8.384030 10.256207 8.542864 10.835309 8.405081 10.768651 9.724433 12.197982 7.768809 12.220021 6.343479 6.467428 5.796549 6.068787 4.437004 4.786182 3.780224 2.425902 1.397083 2.798524 0.000000 8.933833 7.821223 9.075763 10.396986 8.800836 10.866984 8.991218 10.577485 10.086859 12.328228 8.323958 12.590601 7.132915 6.468198 6.071428 5.797370 4.787268 4.437747 3.780404 2.425893 2.798526 1.397120 2.421123 0.000000 9.384368 8.442873 9.325450 10.954301 9.259186 11.482058 9.251953 11.302831 10.484174 12.899841 8.546363 13.030651 7.205696 7.054112 6.497327 6.496248 5.131461 5.131087 4.281843 2.802863 2.423796 2.423802 1.398689 1.398664 0.000000 3.006364 2.852114 3.515484 2.265288 4.558112 1.104701 5.772950 2.265524 5.410874 2.195241 7.007394 2.702271 7.363028 4.085693 4.482430 5.221099 5.856280 6.433218 6.707183 8.146700 8.910945 8.930412 10.275687 10.292109 10.903966 0.000000 2.945426 4.227507 2.719441 4.190330 2.265319 5.533545 1.107312 5.436665 2.270254 6.396186 2.196657 6.567967 2.712461 4.324442 4.883326 4.586228 5.598992 5.348415 5.812770 6.936830 7.101523 8.093238 8.364190 9.219417 9.341906 5.849816 0.000000 3.054281 2.572671 4.381474 2.271390 3.665419 2.281054 5.154906 1.095360 4.489143 3.573828 6.096557 4.779111 6.734389 3.810693 4.882925 4.291912 6.100110 5.641297 6.424341 7.863394 8.864470 8.409757 10.196481 9.805082 10.620782 2.600401 5.715858 0.000000 3.687753 3.960264 4.901372 2.188663 4.123681 2.283882 5.443709 1.095449 4.355151 2.884591 6.563022 4.334835 7.492462 5.287802 6.341937 5.772448 7.624846 7.161983 7.985590 9.442563 10.351991 10.069957 11.709722 11.462168 12.218203 3.188880 5.968305 1.806522 0.000000 3.021691 4.504136 3.565954 3.058910 2.276338 4.506996 2.285259 4.102461 1.093946 5.068682 3.571745 5.654513 4.784585 5.266873 6.205623 5.544177 7.244595 6.694689 7.465556 8.772277 9.229186 9.746214 10.545241 11.000047 11.364694 5.271959 2.615999 4.682265 4.190600 0.000000 3.685860 4.693027 4.600120 3.922141 2.187535 5.379934 2.281653 4.505279 1.096184 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10.963772 12.582342 12.321148 13.080562 2.574522 7.811099 3.926199 3.312051 6.875975 7.458456 1.783514 0.000000 4.402451 4.788972 5.338839 5.299061 2.689131 6.657661 2.147852 5.701819 2.762896 7.843210 1.106294 8.447106 2.185149 5.223064 5.853050 5.561957 6.689925 6.445982 6.984900 8.157119 8.590114 9.110504 9.836940 10.293158 10.630959 6.972618 3.113794 5.433300 5.964820 3.820788 2.605094 7.697634 8.675562 0.000000 4.940871 5.385705 5.398413 6.216386 3.474763 7.596913 2.142423 6.910510 3.137994 8.764116 1.109004 9.097499 2.190732 5.458962 5.681757 5.891761 6.290151 6.486632 6.689924 7.686017 7.830619 8.784518 9.002457 9.842325 9.948501 7.783365 2.577839 6.681062 7.323959 3.903385 3.284711 8.713801 9.675252 1.782626 0.000000 5.364517 6.242100 5.168950 4.241561 6.739944 3.497685 7.906945 4.793328 7.119277 2.198970 9.272960 1.104727 9.789257 7.257435 7.411777 8.382841 8.659513 9.493834 9.648575 10.986969 11.632228 11.813080 12.946196 13.110558 13.643663 3.883144 7.894825 5.714912 4.998879 6.579718 7.637442 2.526052 2.551409 9.368112 10.028756 0.000000 3.782013 4.900696 3.422617 2.999256 5.172962 2.781986 6.218981 4.020289 5.483652 2.189358 7.636453 1.104343 8.200029 5.885940 5.949782 7.130549 7.246286 8.233310 8.315469 9.678359 10.236682 10.627081 11.582619 11.930526 12.376004 3.175183 6.144989 4.894718 4.439224 4.896181 6.114308 2.546219 3.108738 7.823619 8.340342 1.791576 0.000000 4.508621 5.032459 4.248056 3.749941 6.147583 2.818314 7.243490 4.331990 6.780471 2.202396 8.586897 1.105955 8.866811 5.853382 5.935360 6.951851 7.099463 7.958511 8.053830 9.345536 10.024326 10.127072 11.309966 11.402863 11.954409 2.698668 7.083660 5.011331 4.907423 6.321333 7.487953 3.112342 2.550053 8.829791 9.382603 1.787136 1.785181 0.000000 5.495941 5.108484 6.335177 6.710357 4.264713 7.816754 3.502792 6.948781 4.788650 9.213617 2.197408 9.789171 1.104768 4.900362 5.484359 4.692327 5.825099 5.103534 5.672076 6.552303 6.979263 7.347666 8.066788 8.385454 8.717932 7.796041 3.885978 6.339865 7.453387 5.709094 4.990937 9.320226 9.927188 2.532868 2.537542 10.821513 9.257803 9.917469 0.000000 3.970754 3.372135 5.005780 5.125427 3.031460 6.113202 2.807150 5.295367 4.038717 7.553262 2.189075 8.174446 1.104222 3.328813 4.179909 3.226938 4.797822 4.012200 4.755985 5.928074 6.599687 6.730279 7.847584 7.956145 8.461541 6.039579 3.206459 4.641374 5.910185 4.919224 4.447572 7.745414 8.217789 2.535734 3.107382 9.228442 7.738290 8.260989 1.789896 0.000000 4.565123 4.171276 5.074526 6.075358 3.756229 7.127509 2.816303 6.582886 4.320442 8.510684 2.203356 8.850340 1.105877 3.674636 3.923720 3.746693 4.203787 4.051302 4.286172 5.234783 5.551130 6.254731 6.748061 7.336434 7.560466 6.959143 2.698612 6.054881 7.285631 4.999900 4.895157 8.763810 9.270360 3.113075 2.560171 9.904958 8.267560 8.852051 1.787378 1.784805 0.000000 2.973146 2.755785 2.336395 4.449338 4.106723 4.905304 4.125462 5.396891 4.832278 5.984360 5.178131 5.712644 4.968715 2.179033 1.094476 3.445649 2.187034 3.922592 3.469805 4.724667 5.103975 5.912439 6.476437 7.132220 7.381936 4.351226 3.350230 5.259351 6.411055 4.686731 5.901217 6.636262 6.705947 5.987405 5.741369 6.737111 5.197911 5.333350 6.006673 4.729599 4.407449 0.000000 4.269833 2.582084 5.300207 5.052188 4.566509 5.253931 5.047052 4.777250 6.013431 6.753497 5.118239 7.430077 4.078688 2.167712 3.439893 1.094295 3.909489 2.186193 3.464915 4.722365 5.910721 5.103027 7.131364 6.476470 7.381801 4.708581 5.090520 3.833298 5.658461 6.611738 6.641439 7.309602 7.075953 5.441130 6.071902 8.513257 7.364455 7.185628 4.640514 3.110665 4.097403 4.337494 0.000000 5.347829 4.647412 4.792323 6.850282 6.170124 7.175655 5.803738 7.603905 6.865342 8.293785 6.427343 7.985892 5.769863 3.419881 2.159530 3.910619 1.095734 3.430931 2.181028 2.754674 2.769111 4.066271 4.063096 5.039144 5.046201 6.442194 4.900813 7.244548 8.656014 6.820269 7.903140 9.035462 8.884235 7.393803 6.786280 8.980352 7.557327 7.421230 6.570785 5.691376 4.859701 2.499165 5.004690 0.000000 6.172205 4.558125 6.762569 7.267617 6.485799 7.434737 6.486745 7.189483 7.740663 8.882332 6.368348 9.310926 5.009885 3.425081 3.923471 2.161793 3.431728 1.095586 2.183690 2.755281 4.068097 2.766440 5.039539 4.060082 5.044597 6.708037 6.218273 6.297732 8.124898 8.263073 8.466725 9.556143 9.186250 6.948021 7.054982 10.398529 9.199503 8.867620 5.332089 4.427786 4.566293 5.017833 2.506105 4.345827 0.000000 7.155984 6.370153 6.733293 8.764918 7.569862 9.224400 6.863371 9.442383 8.157308 10.436151 7.062009 10.211350 6.167738 5.028600 4.059169 5.036327 2.766795 4.065457 2.751651 2.182950 1.096048 3.435785 2.169905 3.914108 3.438384 8.524465 5.981818 8.949412 10.459950 8.251189 9.103146 11.124067 11.033334 8.090508 7.185196 11.220490 9.741299 9.683680 6.663702 6.331963 5.103486 4.567994 6.047334 2.277728 4.569176 0.000000 7.871403 6.293782 8.148601 8.976406 8.452671 8.935270 8.387616 8.967505 9.641732 10.263056 8.390648 10.486250 7.062564 5.027912 5.042612 4.053973 4.063380 2.763371 2.752008 2.182953 3.435752 1.096077 3.914005 2.169951 3.438413 8.041538 7.920986 8.141238 9.967825 10.015892 10.466360 11.079271 10.472741 9.079467 8.968587 11.527191 10.439898 9.843825 7.378443 6.604847 6.424553 6.048959 4.567707 4.565027 2.274399 4.348248 0.000000 9.630162 8.740592 9.196143 11.211323 10.016960 11.585606 9.253560 11.816093 10.589558 12.788033 9.289635 12.530239 8.282948 7.353291 6.461387 7.118619 5.089602 5.901321 4.708879 3.455531 2.173297 3.914300 1.095955 3.436277 2.179774 10.814246 8.391382 11.257216 12.845349 10.695858 11.503726 13.527476 13.316562 10.306157 9.308952 13.516934 12.107557 11.916159 8.573980 8.489324 7.224080 6.991266 8.044585 4.555163 6.044830 2.490876 5.009951 0.000000 10.173305 8.685036 10.282840 11.380003 10.691130 11.364878 10.421822 11.441431 11.761680 12.658812 10.315744 12.771101 8.946098 7.352832 7.125238 6.455796 5.901446 5.085962 4.709100 3.455577 3.914366 2.173326 3.436330 1.095966 2.179940 10.448882 9.858210 10.624909 12.447535 12.103900 12.597817 13.499366 12.869649 11.078124 10.723461 13.790081 12.690051 12.066087 9.111728 8.674223 8.189034 8.045095 6.992039 6.043531 4.551142 5.010067 2.490858 4.345950 0.000000 10.923563 9.706121 10.733746 12.351398 11.368518 12.522784 10.803951 12.689532 12.184214 13.778179 10.716895 13.677375 9.477958 8.293328 7.694156 7.687709 6.303042 6.300748 5.446328 3.955504 3.444648 3.444661 2.183398 2.183387 1.095607 11.650295 10.071775 11.983494 13.723589 12.412138 13.064733 14.591184 14.140027 11.625822 10.890092 14.681564 13.427179 12.981783 9.644075 9.481537 8.537953 8.435062 8.435474 6.053534 6.051693 4.342799 4.342791 2.516165 2.516277 0.000000 0.3441650 0.0924330 0.0815561 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= 289 289 289 290 290 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 16966 LenP2D= 50630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.01D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 289 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1376.11692246817 -1375.99834265395 0.118579814222 -1376.42975577589 -0.431413121940 -1375.45790255276 0.971853223131 -1376.68899683211 -1.231094279349 -1376.74221980722 -0.053222975117 -1376.74452921640 -0.002309409176 -1376.74469274210 -0.000163525704 -1376.74475697748 -0.000064235377 -1376.74476457892 -0.000007601439 -1376.74467207611 0.000092502811 -1376.74468180592 -0.000009729817 -1376.74467931652 0.000002489409 -1376.74468218725 -0.000002870734 -1376.74468227794 -0.000000090688 -1376.74468227908 -0.000000001147 -1376.74468227938 -0.000000000296 -1376.74468227935 0.000000000026 -1376.74468227936 -0.000000000009 -1376.74468228 19 1.371761374740e+03 -7.866782924122e+03 2.795786323961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -1.10256121e-01 9.65997077e-02 8.81246054e-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 46 47 48 49 50 15 8 8 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 1 1 1 -0.032523207 0.031430518 0.091542075 0.000543323 0.021026278 0.004345374 0.007342274 -0.054271604 -0.108693809 0.002230473 -0.005532294 -0.000298778 0.000038172 0.004270656 -0.000584320 -0.010009117 0.007900303 0.004539727 -0.000781567 -0.012625073 0.009372890 -0.004892381 0.008711296 0.009208599 -0.005064925 -0.009468435 0.009029826 -0.004971645 0.000212692 0.005354721 -0.001032713 -0.000795271 0.006523118 -0.002005908 -0.005084008 -0.005415794 0.006858139 0.002752798 -0.002320520 0.011089683 0.010746648 0.000685894 -0.003327620 -0.000433276 -0.002695695 -0.002787861 0.001344423 0.004291091 0.002131967 -0.002733093 -0.007472331 0.003969723 0.001283334 0.006176840 0.009271282 -0.000726869 -0.001010096 -0.009315533 0.001004881 0.000987470 -0.001998147 -0.002621727 -0.005568336 -0.000217817 0.002681291 0.005764499 0.003935613 -0.007102647 -0.006872486 0.006263603 0.006388002 0.005774860 0.010473744 -0.000830816 -0.001214740 0.004011671 -0.004245035 0.005363702 -0.004692316 0.007967021 0.002472435 0.005747414 -0.002864513 -0.006377500 -0.004498973 -0.001680634 -0.002672767 0.000360124 0.003121187 -0.008905835 0.004788743 -0.000094275 0.001135979 0.004495594 0.001640876 0.000249475 0.000785922 0.001141090 -0.001066297 -0.003144540 0.000014110 -0.002706103 -0.000322115 -0.000787449 -0.001331724 -0.006035396 -0.000036943 -0.002187346 0.001803732 -0.003304135 0.000302851 0.003053312 0.005429235 -0.003140879 0.005423655 -0.002415468 0.003026765 0.000133835 0.002202522 -0.000118099 -0.001637791 -0.004411390 -0.004904048 -0.002809268 0.001033820 -0.001113961 -0.002250213 0.000443002 0.001260324 0.002234988 0.000575231 -0.002629594 0.002828664 -0.001005931 0.002284182 -0.003450606 -0.002818922 -0.001662977 -0.002523551 0.003295968 0.002413064 0.002022109 -0.003501323 -0.002826926 0.003102743 0.003162465 0.002272251 0.005352707 -0.000388519 -0.000587051 0.108693809 0.013804092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1376.77761485147 -1376.77763172098 -0.000016869513 -1376.77762962592 0.000002095060 -1376.77763196093 -0.000002335010 -1376.77763201514 -0.000000054210 -1376.77763202065 -0.000000005510 -1376.77763202153 -0.000000000879 -1376.77763202154 -0.000000000016 -1376.77763202159 -0.000000000049 -1376.77763202 9 1.370436176658e+03 -7.758045014232e+03 2.742179288129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.493100 -18.796439 -18.739821 -14.025323 -14.024479 -9.969609 -9.952508 -9.949695 -9.943634 -9.940765 -9.916668 -9.914712 -9.908566 -9.907289 -9.907251 -9.905932 -9.905841 -9.904974 -9.903933 -9.903817 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0.146526 0.148821 0.153379 0.156868 0.162945 0.170143 0.173403 0.175901 0.182016 0.183697 0.186383 0.194469 0.198620 0.202538 0.203404 0.205347 0.213506 0.215709 0.218493 0.222230 0.230442 0.234330 0.239737 0.248717 0.253136 0.257921 0.266921 0.270276 0.273333 0.275210 0.282126 0.285133 0.289974 0.298590 0.304270 0.308530 0.312075 0.318536 0.324567 0.327612 0.331620 0.334120 0.340535 0.341534 0.346615 0.347932 0.350545 0.360151 0.364693 0.366921 0.373596 0.375988 0.379489 0.380221 0.386626 0.391992 0.394739 0.397106 0.400888 0.403404 0.411757 0.414782 0.427254 0.428766 0.431706 0.439303 0.445252 0.447304 0.457189 0.460714 0.464487 0.469999 0.472366 0.480446 0.484135 0.492053 0.504248 0.512528 0.528021 0.531946 0.544976 0.554595 0.568167 0.579820 0.593127 0.602934 0.612851 0.619644 0.623795 0.631747 0.638947 0.643406 0.659603 0.663348 0.672174 0.693999 0.706586 0.733391 0.749892 0.765675 0.770491 0.780625 0.801166 0.813335 0.825691 0.851688 0.855785 0.872674 0.889357 0.898242 0.899604 0.908099 0.922268 0.931979 0.934763 0.945278 0.960080 0.968379 0.981985 0.987571 0.995979 1.000571 1.020679 1.039468 1.047500 1.056956 1.069846 1.075212 1.080508 1.090733 1.092554 1.100535 1.120641 1.130402 1.139417 1.153650 1.171589 1.175511 1.185659 1.188659 1.200864 1.214668 1.228691 1.260878 1.266626 1.277132 1.307049 1.315949 1.349452 1.376210 1.392385 1.405861 1.447976 1.483956 1.496627 1.604774 1.769786 4.722293 4.744109 4.804796 6.302691 22.264544 22.429074 22.430171 22.445099 22.532977 22.556165 22.560556 22.563196 22.580496 22.597808 22.613909 22.621649 22.631456 22.658573 22.662175 22.680493 22.713187 22.720269 22.771929 22.793733 31.474353 31.504140 41.513960 41.562005 166.673354 106.132990 29.116579 29.118757 22.046230 22.046657 15.957503 15.957947 15.957622 15.957018 15.956753 15.954543 15.954087 15.954499 15.954097 15.954564 15.955857 15.955536 15.956278 15.954581 15.954724 15.957913 15.953832 15.957913 15.957532 15.957680 15.607574 14.673855 14.671139 14.674891 2.491322 2.053906 1.764469 2.542409 1.507412 1.532918 1.634318 1.576700 1.424282 1.589120 1.622759 1.761446 1.795126 1.712504 1.492119 1.446164 1.592362 1.476730 1.499001 1.480526 1.521640 1.355724 1.393183 1.288079 1.283066 1.215719 1.354222 1.271752 1.243902 1.214032 1.568726 1.048947 1.222971 1.148298 1.336428 1.646311 1.180770 1.294628 1.196011 1.350383 1.418978 1.224530 1.470162 1.216676 1.128177 1.424802 1.351080 1.508136 1.248750 1.311280 1.392729 1.337994 1.495215 1.269569 1.441349 1.402355 1.605649 1.602204 1.906545 1.711243 1.787218 1.236490 1.140509 1.804925 1.972859 1.469128 1.582621 1.794096 2.303494 1.695933 1.676700 2.398788 2.125611 2.174992 1.694320 1.618538 1.273349 1.607916 1.315397 1.394185 1.217238 1.314503 1.393919 1.288958 1.445404 1.167962 1.459162 1.363039 1.257057 1.227557 1.221842 1.276359 1.252421 1.297644 1.274155 1.411508 1.545014 1.256868 1.206022 1.233481 1.242043 1.240177 1.142657 1.387188 1.263396 1.290534 1.535429 1.357737 1.243086 1.320555 1.040646 1.125201 1.077997 1.139708 1.370868 1.400915 1.406163 1.502285 1.524478 1.305239 1.284558 1.417907 1.459574 1.353669 1.537063 1.439565 1.610075 1.726493 1.742700 1.524324 1.545334 1.629167 1.533410 1.575159 1.548972 1.582104 1.536845 1.869508 1.455524 1.880927 1.762746 1.709870 1.773021 1.769226 1.993724 1.856395 1.939838 1.864324 1.812789 2.110142 2.023494 1.854694 1.803377 2.003256 1.905103 1.883628 1.814831 1.967760 2.185256 2.254397 2.388576 2.121651 1.706885 2.264737 2.018696 2.193730 1.686304 2.027417 1.841185 2.129883 2.035477 1.930057 2.058695 2.079699 2.145196 2.004186 2.312823 2.132928 2.052100 1.975907 2.954561 2.299226 2.619553 3.497598 2.343272 2.106487 2.114191 2.177500 2.323303 2.423433 2.246684 2.454776 2.236477 2.477946 2.444903 2.487736 2.496120 2.719638 2.650612 2.785452 2.550809 2.908689 2.875191 2.824736 2.718429 2.817958 2.837387 2.927107 2.868496 3.035040 2.968585 3.001982 3.018344 2.945251 2.923503 3.028877 3.099648 2.924465 2.934459 2.903424 2.607121 2.777414 2.582755 2.715869 2.655774 2.693146 2.609381 2.859069 2.678415 2.628412 2.758035 2.732890 2.726531 2.912752 2.804045 2.827671 2.733906 2.742996 2.845247 2.860048 2.685203 3.153315 2.841533 3.635421 2.978741 3.612186 2.897042 2.974534 4.984800 5.378937 11.505120 11.466159 11.509595 25.493858 57.409893 57.415940 57.405373 57.416047 57.410279 57.406663 57.398648 57.401932 57.407423 57.400325 57.390368 57.390240 57.399184 57.376371 57.376632 57.396821 57.396749 57.397596 57.384291 57.378153 80.072365 80.074486 105.846262 105.840960 431.509456 1.370436176658D+03 PT19957.800S 2018-01-20T19:09:44.000+01:00 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 46 47 48 49 50 P O O 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 H H H 1.230987 -0.547915 -0.572699 -0.468475 -0.463378 -0.007782 -0.021930 -0.452598 -0.455178 -0.392670 -0.397600 -0.700360 -0.700196 0.359493 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0.25911 0.51628 0.25938 0.51595 0.25515 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 47 48 49 50 P O O 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 H H H 1.231387 -0.551582 -0.607604 -0.464679 -0.445241 -0.035472 -0.010911 -0.442791 -0.468790 -0.387968 -0.394523 -0.679538 -0.674635 0.367312 -0.370429 -0.407602 -0.381100 -0.376880 0.354233 0.340725 -0.393956 -0.395855 -0.236214 -0.234995 -0.243762 0.270800 0.271350 0.265920 0.241985 0.270359 0.247885 0.210447 0.201069 0.210086 0.201945 0.213161 0.246717 0.209316 0.213292 0.236883 0.214569 0.306603 0.249330 0.239271 0.239775 0.236609 0.235634 0.224630 0.224337 0.228901 0.00000 -6.19256351e-02 1.32405290e-02 8.94569484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1574 0.0337 2.2738 2.2795 -141.2922 -142.9663 -157.2243 -4.0829 -8.0180 1.3347 5.8688 4.1946 -10.0634 -4.0829 -8.0180 1.3347 177.0898 79.9021 68.4328 27.2170 89.0438 15.5100 65.1599 35.7969 36.3989 34.4566 -12629.5484 -2737.4855 -1777.1818 -426.4427 287.9765 -284.1433 402.9965 544.2703 468.4921 -2568.2064 -2578.1392 -753.2847 221.0641 183.2502 -215.7221 0 -1376.777632 4.107E-9 8.978E-6 4.3632743,3.1185906,-7.4818649,-3.0355176,-5.9612182,0.9923173 C01 [X(C20H25N2O2P1)] -0.0619256 0.0132405 0.8945695 @ 0.000000999 0.000019119 0.000016864 -0.000035318 -0.000020357 -0.000004042 0.000001966 -0.000000372 -0.000010174 0.000028002 0.000044058 -0.000005478 0.000015546 0.000011518 0.000031772 -0.000000617 -0.000019038 0.000008919 -0.000007859 0.000009714 -0.000014017 -0.000013081 -0.000020019 -0.000004239 -0.000011733 -0.000013913 -0.000004291 -0.000002640 0.000005321 -0.000004529 0.000002630 -0.000003492 0.000019429 -0.000001588 -0.000000326 0.000003675 -0.000001106 0.000005486 0.000002031 0.000036391 0.000005320 -0.000005516 -0.000004575 -0.000003526 -0.000010681 -0.000013132 -0.000002822 -0.000002822 -0.000007153 -0.000002912 0.000001344 0.000010169 -0.000000558 0.000003171 -0.000006665 -0.000001932 -0.000005518 0.000005697 -0.000004114 -0.000001260 -0.000001071 -0.000008381 -0.000003931 0.000001029 -0.000001494 -0.000004391 -0.000000271 -0.000005176 -0.000002717 0.000002930 -0.000006288 -0.000005730 -0.000003470 -0.000006780 -0.000004474 0.000001254 0.000005263 0.000001303 -0.000002664 -0.000001008 0.000001376 0.000005603 0.000005505 -0.000001349 0.000005111 0.000006934 0.000005256 -0.000004077 0.000003298 0.000006598 -0.000000633 0.000005416 0.000006347 0.000001123 0.000005565 0.000003893 0.000003885 0.000004350 -0.000000210 -0.000002867 0.000002660 0.000001848 -0.000000348 0.000005529 0.000001902 0.000000580 0.000003777 0.000002478 -0.000000286 0.000003126 0.000002632 0.000001180 0.000001541 0.000001038 -0.000000426 0.000001272 0.000000768 -0.000001851 0.000000197 -0.000000780 -0.000001531 -0.000000796 0.000001964 -0.000003042 -0.000001442 0.000003692 0.000002120 0.000001195 -0.000002635 0.000004006 -0.000002515 -0.000001431 0.000002257 -0.000001911 -0.000004471 -0.000004983 -0.000003154 -0.000001711 0.000000881 -0.000004077 -0.000006225 -0.000002166 -0.000006608 -0.000003488 0.000001735 -0.000005581 -0.000006919 0.000000058 -0.000007573 -0.000005276 331.19996099999975 AuxInfo=1/0/N:12,13,10,11,25,23,24,21,22,17,18,15,16,8,9,20,19,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,23.1,25.4/rA:50P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000243540 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.19996099999975 0 1 AuxInfo=1/0/N:12,13,10,11,25,23,24,21,22,17,18,15,16,8,9,20,19,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,23.1,25.4/rA:50P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31400.inp" -scrdir="/scratch/" chk=000243540-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243540 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 31 16 16 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 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 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 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 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| 0.000224 0.000043 0.084546 0.024430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.575455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2268.6518603312 308 712 308 95 95 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 50 50 50 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 0 0 0 0 331.19996099999975 AuxInfo=1/0/N:12,13,10,11,25,23,24,21,22,17,18,15,16,8,9,20,19,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,23.1,25.4/rA:50P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.773990 0.000000 1.599149 2.846171 0.000000 1.742546 2.741799 2.821536 0.000000 1.780849 2.757030 2.897596 2.746566 0.000000 2.861578 3.209588 3.671315 1.515012 4.153582 0.000000 2.835268 3.610230 3.348953 4.169019 1.532700 5.550332 0.000000 2.873657 3.083775 4.188491 1.510663 3.539901 1.522677 5.050716 0.000000 2.807620 4.149346 3.283270 3.643875 1.528230 5.145497 1.513354 4.669195 0.000000 4.047727 4.670477 4.499497 2.568255 5.305962 1.518540 6.682315 2.676517 6.023753 0.000000 4.087673 4.417505 4.795593 5.302735 2.576566 6.640299 1.518768 5.886606 2.662686 7.868857 0.000000 4.328280 5.143077 4.204660 3.285916 5.787898 2.536018 6.961542 3.922524 6.293133 1.545044 8.311114 0.000000 4.438289 4.135226 5.232870 5.746138 3.304339 6.868709 2.543698 6.114954 3.919883 8.251992 1.544129 8.752931 0.000000 2.844811 1.416534 3.388142 4.099155 3.648594 4.468706 3.994020 4.474024 4.905665 5.877791 4.616514 6.154757 3.974710 0.000000 3.313149 2.495839 3.158683 4.775101 4.254389 5.167552 4.263874 5.466259 5.200443 6.408522 5.048865 6.345677 4.522758 1.415345 0.000000 4.046793 2.397016 4.781634 5.110848 4.527541 5.360529 4.809610 5.135406 5.872147 6.829000 5.033251 7.283758 4.006452 1.413246 2.456558 0.000000 4.705611 3.758513 4.463218 6.175039 5.479781 6.498145 5.247625 6.786886 6.358826 7.730317 5.794268 7.613843 5.019744 2.433234 1.410223 2.815390 0.000000 5.245688 3.697212 5.719347 6.436264 5.696782 6.649987 5.701995 6.525715 6.918366 8.077053 5.788365 8.402386 4.573986 2.438069 2.828282 1.407677 2.433360 0.000000 5.547087 4.260622 5.620051 6.921099 6.131516 7.172886 5.918433 7.274591 7.158859 8.506644 6.156262 8.579277 5.068603 2.847000 2.476609 2.468495 1.421894 1.423092 0.000000 7.008098 5.751062 6.969894 8.405453 7.535730 8.625228 7.176129 8.752924 8.483109 9.930761 7.284971 9.937965 6.111861 4.337823 3.842167 3.834905 2.538893 2.537925 1.490825 0.000000 7.631794 6.619044 7.356553 9.159578 8.089938 9.498436 7.502529 9.687155 8.828380 10.750420 7.618186 10.608255 6.559990 5.216434 4.426583 4.959323 3.039043 3.775231 2.536884 1.423200 0.000000 8.017556 6.577860 8.124661 9.275937 8.559278 9.348692 8.316160 9.431541 9.623820 10.665797 8.323468 10.770355 7.028438 5.216062 4.966286 4.420151 3.775026 3.035963 2.537082 1.423201 2.438766 0.000000 9.042747 8.006478 8.738647 10.563922 9.475279 10.867477 8.834256 11.065133 10.183929 12.107257 8.863922 11.937539 7.762003 6.596788 5.824579 6.238541 4.425767 4.960268 3.835053 2.467804 1.411064 2.818384 0.000000 9.370966 7.972501 9.395459 10.665338 9.878702 10.737467 9.534496 10.842037 10.880561 12.033132 9.475816 12.083301 8.160179 6.596565 6.245439 5.818382 4.961104 4.422688 3.835257 2.467879 2.818449 1.411129 2.440697 0.000000 9.835838 8.610597 9.675946 11.257778 10.297568 11.439282 9.773616 11.597878 11.141528 12.705919 9.726472 12.628517 8.494777 7.197720 6.615019 6.608387 5.232269 5.230089 4.350721 2.859897 2.450851 2.450891 1.414300 1.414366 0.000000 2.974391 2.825316 3.634346 2.222998 4.485425 1.100252 5.752829 2.225581 5.609084 2.226526 6.819754 2.859037 6.835077 3.868868 4.521487 4.719230 5.764922 5.918212 6.397488 7.808891 8.725600 8.473615 10.063744 9.846856 10.577925 0.000000 2.890733 3.589772 2.923161 4.481403 2.240500 5.748647 1.100515 5.511703 2.218446 6.864274 2.229891 6.932797 2.868620 3.674952 3.590141 4.620652 4.482193 5.342348 5.308088 6.506617 6.702621 7.741224 8.030775 8.915929 9.051817 5.793476 0.000000 3.030446 2.638884 4.488626 2.240154 3.549177 2.253750 4.971886 1.095483 4.899855 3.592804 5.600869 4.783828 5.574793 3.928054 5.109105 4.337520 6.330590 5.732302 6.627662 8.081685 9.101983 8.664777 10.452850 10.074092 10.898881 2.503090 5.436873 0.000000 3.706960 4.105668 4.999524 2.192034 4.043157 2.273549 5.573388 1.095095 4.979397 2.916105 6.325248 4.306211 6.695538 5.505096 6.510463 6.109594 7.838995 7.512287 8.309733 9.788075 10.720116 10.453376 12.100221 11.864389 12.632268 3.160481 6.173275 1.858175 0.000000 2.883177 4.473402 2.845468 3.682017 2.256569 5.121389 2.244300 4.948951 1.097208 5.805072 3.580713 5.822004 4.782622 5.207798 5.270946 6.346157 6.453221 7.353420 7.428512 8.738074 8.994118 9.944627 10.348686 11.184951 11.375567 5.588416 2.492495 5.347218 5.288850 0.000000 3.677373 4.950807 4.308182 4.170656 2.201827 5.680789 2.266782 4.998168 1.094480 6.476341 2.900794 6.885312 4.299588 5.791959 6.211965 6.638003 7.357083 7.721249 8.068745 9.386810 9.755785 10.485194 11.095966 11.742000 12.028322 6.277601 3.155168 5.255147 5.085188 1.859838 0.000000 4.335090 5.197328 4.880422 2.689717 5.289831 2.148035 6.697566 2.776348 5.833273 1.106176 7.848677 2.186005 8.396175 6.504164 7.086479 7.455757 8.455902 8.763207 9.239668 10.694938 11.488355 11.470935 12.868687 12.853900 13.508582 3.111696 7.013879 3.831923 2.621004 5.627576 6.117137 0.000000 4.940842 5.272378 5.460240 3.466728 6.205164 2.145760 7.618745 3.161352 7.032955 1.108688 8.733169 2.193070 9.000889 6.426769 7.032314 7.233956 8.288701 8.456032 8.959373 10.350238 11.257549 10.963772 12.582342 12.321148 13.080563 2.574523 7.811100 3.926200 3.312052 6.875975 7.458457 1.783515 0.000000 4.402450 4.788972 5.338839 5.299061 2.689131 6.657661 2.147852 5.701819 2.762895 7.843210 1.106293 8.447105 2.185149 5.223063 5.853050 5.561957 6.689925 6.445982 6.984899 8.157119 8.590114 9.110503 9.836940 10.293157 10.630959 6.972618 3.113793 5.433299 5.964820 3.820788 2.605094 7.697634 8.675562 0.000000 4.940871 5.385706 5.398413 6.216387 3.474763 7.596914 2.142423 6.910510 3.137994 8.764116 1.109005 9.097499 2.190733 5.458962 5.681757 5.891761 6.290151 6.486632 6.689923 7.686018 7.830618 8.784518 9.002457 9.842325 9.948501 7.783365 2.577838 6.681062 7.323960 3.903385 3.284711 8.713801 9.675252 1.782627 0.000000 5.364517 6.242100 5.168950 4.241560 6.739944 3.497685 7.906945 4.793327 7.119278 2.198969 9.272960 1.104726 9.789257 7.257435 7.411777 8.382841 8.659514 9.493834 9.648575 10.986969 11.632228 11.813079 12.946196 13.110558 13.643663 3.883144 7.894825 5.714912 4.998879 6.579718 7.637442 2.526052 2.551409 9.368112 10.028757 0.000000 3.782013 4.900696 3.422617 2.999256 5.172963 2.781986 6.218981 4.020289 5.483653 2.189359 7.636453 1.104343 8.200029 5.885941 5.949782 7.130549 7.246286 8.233310 8.315469 9.678359 10.236683 10.627080 11.582619 11.930526 12.376005 3.175183 6.144989 4.894719 4.439224 4.896180 6.114308 2.546219 3.108738 7.823618 8.340342 1.791577 0.000000 4.508621 5.032458 4.248056 3.749940 6.147582 2.818314 7.243490 4.331990 6.780471 2.202396 8.586897 1.105955 8.866811 5.853382 5.935359 6.951851 7.099463 7.958510 8.053830 9.345536 10.024326 10.127071 11.309966 11.402863 11.954409 2.698668 7.083660 5.011331 4.907423 6.321332 7.487953 3.112342 2.550054 8.829790 9.382602 1.787137 1.785181 0.000000 5.495940 5.108484 6.335177 6.710357 4.264712 7.816753 3.502792 6.948781 4.788649 9.213617 2.197408 9.789170 1.104767 4.900362 5.484359 4.692327 5.825099 5.103534 5.672076 6.552303 6.979262 7.347666 8.066788 8.385454 8.717933 7.796040 3.885977 6.339864 7.453387 5.709094 4.990936 9.320226 9.927188 2.532867 2.537541 10.821512 9.257803 9.917468 0.000000 3.970754 3.372135 5.005780 5.125427 3.031460 6.113202 2.807151 5.295367 4.038717 7.553263 2.189075 8.174447 1.104222 3.328813 4.179909 3.226938 4.797822 4.012200 4.755985 5.928074 6.599686 6.730279 7.847584 7.956145 8.461541 6.039580 3.206459 4.641374 5.910185 4.919224 4.447572 7.745414 8.217789 2.535734 3.107382 9.228442 7.738290 8.260989 1.789896 0.000000 4.565124 4.171276 5.074527 6.075359 3.756230 7.127509 2.816304 6.582886 4.320442 8.510685 2.203356 8.850340 1.105877 3.674636 3.923721 3.746693 4.203787 4.051302 4.286172 5.234783 5.551129 6.254730 6.748061 7.336433 7.560466 6.959143 2.698612 6.054881 7.285631 4.999900 4.895158 8.763811 9.270360 3.113075 2.560171 9.904958 8.267560 8.852051 1.787378 1.784805 0.000000 2.973146 2.755785 2.336395 4.449337 4.106722 4.905303 4.125462 5.396890 4.832278 5.984360 5.178131 5.712644 4.968715 2.179032 1.094476 3.445649 2.187035 3.922592 3.469805 4.724667 5.103975 5.912439 6.476438 7.132220 7.381936 4.351225 3.350230 5.259350 6.411054 4.686731 5.901217 6.636262 6.705947 5.987405 5.741369 6.737111 5.197911 5.333349 6.006673 4.729599 4.407449 0.000000 4.269833 2.582084 5.300207 5.052188 4.566509 5.253931 5.047053 4.777250 6.013431 6.753498 5.118238 7.430078 4.078687 2.167712 3.439893 1.094295 3.909490 2.186192 3.464915 4.722365 5.910721 5.103026 7.131364 6.476469 7.381801 4.708582 5.090520 3.833298 5.658461 6.611738 6.641439 7.309603 7.075954 5.441130 6.071902 8.513258 7.364456 7.185628 4.640513 3.110664 4.097402 4.337494 0.000000 5.347829 4.647412 4.792323 6.850282 6.170124 7.175655 5.803738 7.603905 6.865342 8.293785 6.427343 7.985892 5.769863 3.419881 2.159529 3.910619 1.095733 3.430931 2.181027 2.754674 2.769111 4.066271 4.063096 5.039144 5.046202 6.442194 4.900813 7.244548 8.656013 6.820268 7.903140 9.035462 8.884235 7.393803 6.786281 8.980352 7.557327 7.421229 6.570785 5.691376 4.859701 2.499165 5.004690 0.000000 6.172205 4.558125 6.762570 7.267617 6.485799 7.434737 6.486745 7.189483 7.740663 8.882332 6.368348 9.310927 5.009885 3.425081 3.923471 2.161792 3.431728 1.095586 2.183691 2.755281 4.068097 2.766440 5.039539 4.060082 5.044597 6.708037 6.218273 6.297732 8.124898 8.263073 8.466725 9.556143 9.186251 6.948021 7.054982 10.398529 9.199503 8.867620 5.332089 4.427786 4.566293 5.017833 2.506105 4.345827 0.000000 7.155984 6.370154 6.733293 8.764918 7.569861 9.224400 6.863371 9.442383 8.157308 10.436152 7.062009 10.211350 6.167738 5.028600 4.059169 5.036327 2.766794 4.065457 2.751651 2.182950 1.096048 3.435785 2.169905 3.914108 3.438384 8.524465 5.981818 8.949412 10.459949 8.251189 9.103146 11.124067 11.033334 8.090508 7.185195 11.220490 9.741299 9.683680 6.663702 6.331963 5.103486 4.567995 6.047334 2.277728 4.569176 0.000000 7.871403 6.293782 8.148601 8.976405 8.452670 8.935269 8.387616 8.967504 9.641731 10.263056 8.390648 10.486250 7.062564 5.027911 5.042611 4.053972 4.063380 2.763370 2.752009 2.182953 3.435752 1.096077 3.914006 2.169951 3.438414 8.041538 7.920986 8.141237 9.967824 10.015892 10.466360 11.079271 10.472741 9.079467 8.968587 11.527190 10.439898 9.843824 7.378443 6.604847 6.424553 6.048959 4.567707 4.565027 2.274398 4.348248 0.000000 9.630162 8.740593 9.196143 11.211323 10.016960 11.585606 9.253560 11.816093 10.589558 12.788034 9.289636 12.530240 8.282948 7.353291 6.461387 7.118619 5.089602 5.901322 4.708879 3.455531 2.173297 3.914300 1.095955 3.436276 2.179774 10.814246 8.391383 11.257216 12.845349 10.695858 11.503726 13.527476 13.316563 10.306157 9.308953 13.516935 12.107558 11.916159 8.573981 8.489325 7.224080 6.991266 8.044585 4.555164 6.044830 2.490876 5.009952 0.000000 10.173305 8.685036 10.282840 11.380002 10.691129 11.364878 10.421823 11.441430 11.761680 12.658811 10.315744 12.771102 8.946097 7.352831 7.125238 6.455796 5.901446 5.085962 4.709100 3.455577 3.914367 2.173326 3.436330 1.095966 2.179940 10.448882 9.858210 10.624909 12.447534 12.103900 12.597816 13.499366 12.869649 11.078124 10.723461 13.790081 12.690051 12.066086 9.111728 8.674223 8.189033 8.045095 6.992038 6.043531 4.551141 5.010068 2.490858 4.345950 0.000000 10.923563 9.706122 10.733746 12.351397 11.368518 12.522783 10.803952 12.689532 12.184214 13.778179 10.716896 13.677375 9.477958 8.293327 7.694156 7.687709 6.303042 6.300748 5.446329 3.955504 3.444648 3.444661 2.183399 2.183387 1.095607 11.650294 10.071776 11.983493 13.723588 12.412138 13.064733 14.591184 14.140028 11.625822 10.890092 14.681564 13.427179 12.981782 9.644075 9.481537 8.537953 8.435062 8.435474 6.053534 6.051693 4.342800 4.342791 2.516165 2.516277 0.000000 C20H25N2O2P 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 0 0 0 0 331.19996099999975 AuxInfo=1/0/N:12,13,10,11,25,23,24,21,22,17,18,15,16,8,9,20,19,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,23.1,25.4/rA:50P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441649 0.0924330 0.0815561 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= 20910 NPrTT= 104795 LenC2= 16966 LenP2D= 50630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.01D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 289 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1376.16189145528 -1375.81831454578 0.343576909492 -1376.27557793489 -0.457263389104 -1375.68677252344 0.588805411443 -1376.76089049087 -1.074117967430 -1376.77118751231 -0.010297021438 -1376.77686060922 -0.005673096903 -1376.77734170086 -0.000481091641 -1376.77751399052 -0.000172289667 -1376.77754784502 -0.000033854495 -1376.77755711288 -0.000009267857 -1376.77763320372 -0.000076090846 -1376.77763885094 -0.000005647220 -1376.77763453913 0.000004311809 -1376.77763989917 -0.000005360037 -1376.77764013995 -0.000000240778 -1376.77764014495 -0.000000005006 -1376.77764014526 -0.000000000310 -1376.77764014537 -0.000000000107 -1376.77764014535 0.000000000016 -1376.77764015 20 1.370436208325e+03 -7.758045085155e+03 2.742179376353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.90D+02 1.89D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.35D+02 1.61D+00. 150 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.28D-01 6.39D-02. 150 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.50D-04 1.29D-03. 96 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 5.20D-08 2.80D-05. 7 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 6.54D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.48D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.884 -1.059 205.213 6.527 -12.004 221.490 615.448 9.092 314.226 21.072 -31.907 487.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7700.700S 2018-01-20T19:42:11.000+01:00 -76.49310 -18.79647 -18.73980 -14.02531 -14.02445 -9.96963 -9.95251 -9.94968 -9.94364 -9.94076 -9.91666 -9.91472 -9.90858 -9.90730 -9.90726 -9.90592 -9.90584 -9.90497 -9.90393 -9.90381 -9.90298 -9.90293 -9.90232 -9.88167 -9.88018 -6.46341 -4.68071 -4.67914 -4.67852 -0.96250 -0.90565 -0.88936 -0.86758 -0.78753 -0.76705 -0.71183 -0.70045 -0.69906 -0.68111 -0.67185 -0.66788 -0.64334 -0.60771 -0.58005 -0.57779 -0.56858 -0.56208 -0.53967 -0.53531 -0.52510 -0.51970 -0.50857 -0.48524 -0.48021 -0.46901 -0.43139 -0.42749 -0.42326 -0.41951 -0.40134 -0.39325 -0.39274 -0.39232 -0.38924 -0.38364 -0.37900 -0.37276 -0.36975 -0.36245 -0.35599 -0.34843 -0.34246 -0.34135 -0.33029 -0.32625 -0.32420 -0.31789 -0.30871 -0.30696 -0.30344 -0.30001 -0.29890 -0.29621 -0.29440 -0.29174 -0.28724 -0.27829 -0.25331 -0.23602 -0.23559 -0.22872 -0.22516 -0.22289 -0.21439 -0.19148 -0.05930 -0.04426 -0.03933 -0.03354 -0.00467 0.00414 0.02706 0.03858 0.05142 0.06049 0.08077 0.08651 0.09077 0.09133 0.09708 0.09900 0.10731 0.11520 0.11875 0.11934 0.12229 0.12908 0.13065 0.13346 0.13422 0.13780 0.14261 0.14652 0.14881 0.15336 0.15686 0.16294 0.17014 0.17339 0.17590 0.18201 0.18370 0.18638 0.19446 0.19861 0.20252 0.20340 0.20534 0.21349 0.21572 0.21849 0.22222 0.23042 0.23433 0.23973 0.24870 0.25314 0.25791 0.26692 0.27029 0.27334 0.27520 0.28218 0.28513 0.28996 0.29855 0.30426 0.30853 0.31208 0.31853 0.32455 0.32759 0.33161 0.33410 0.34052 0.34151 0.34661 0.34793 0.35054 0.36015 0.36469 0.36690 0.37358 0.37597 0.37945 0.38024 0.38664 0.39203 0.39472 0.39710 0.40087 0.40342 0.41169 0.41476 0.42725 0.42877 0.43170 0.43931 0.44523 0.44730 0.45719 0.46069 0.46448 0.47001 0.47236 0.48042 0.48412 0.49204 0.50424 0.51252 0.52800 0.53196 0.54497 0.55460 0.56816 0.57988 0.59317 0.60294 0.61285 0.61966 0.62379 0.63176 0.63894 0.64340 0.65962 0.66337 0.67222 0.69404 0.70660 0.73343 0.74995 0.76567 0.77050 0.78058 0.80116 0.81330 0.82570 0.85171 0.85579 0.87267 0.88936 0.89823 0.89962 0.90808 0.92226 0.93197 0.93477 0.94528 0.96008 0.96837 0.98199 0.98756 0.99601 1.00058 1.02067 1.03952 1.04748 1.05697 1.06984 1.07521 1.08046 1.09073 1.09252 1.10053 1.12064 1.13041 1.13942 1.15365 1.17159 1.17552 1.18567 1.18866 1.20086 1.21462 1.22867 1.26089 1.26662 1.27711 1.30703 1.31596 1.34945 1.37619 1.39241 1.40582 1.44795 1.48398 1.49664 1.60478 1.76974 4.72230 4.74413 4.80479 6.30270 22.26454 22.42908 22.43017 22.44510 22.53297 22.55617 22.56056 22.56320 22.58049 22.59780 22.61391 22.62165 22.63146 22.65858 22.66217 22.68050 22.71318 22.72026 22.77193 22.79373 31.47437 31.50416 41.51397 41.56199 166.67336 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 47 48 49 50 P O O 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 H H H 1.231304 -0.551449 -0.607557 -0.464581 -0.445083 -0.035709 -0.010861 -0.442797 -0.468916 -0.388018 -0.394534 -0.679512 -0.674664 0.366784 -0.370226 -0.407528 -0.381054 -0.376827 0.354261 0.340672 -0.393966 -0.395830 -0.236201 -0.235049 -0.243729 0.270881 0.271336 0.265926 0.242007 0.270358 0.247909 0.210463 0.201090 0.210084 0.201957 0.213166 0.246712 0.209325 0.213300 0.236876 0.214588 0.306665 0.249292 0.239281 0.239781 0.236595 0.235621 0.224615 0.224370 0.228869 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 P O O N N C C C C C C C C C C C C C C C C C C C C 1.231304 -0.551449 -0.607557 -0.464581 -0.445083 0.235173 0.260476 0.065136 0.049352 0.023536 0.017506 -0.010309 -0.009899 0.366784 -0.063561 -0.158236 -0.141773 -0.137046 0.354261 0.340672 -0.157371 -0.160208 -0.011586 -0.010679 -0.014860 0.00000 1.49841422e-01 3.96102967e-01 7.90633478e-01 3.90883553e+02 -1.05859936e+00 2.05213000e+02 6.52742606e+00 -1.20040955e+01 2.21490368e+02 -17.1142 -2.9399 -0.9716 -0.0008 -0.0001 0.0014 5.1048 10.5970 21.9305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.8200 9.9134 21.7309 30.8511 44.8261 51.7850 63.1637 69.6663 72.4631 86.5988 94.3055 101.5041 130.3560 144.8763 170.7733 181.1427 206.5796 229.1566 234.1528 245.6398 258.9907 265.2421 311.1313 334.2940 337.9471 351.4705 384.5289 397.2113 403.0899 405.9647 415.2738 425.5172 461.6194 479.6880 497.0353 536.6858 555.2629 562.7498 613.1952 621.9050 630.0502 645.7931 702.2077 720.8430 725.4911 727.3541 746.9369 770.2265 796.7779 805.0353 829.1621 831.0173 832.6470 843.8642 849.7960 851.5282 906.5332 917.6626 939.3111 954.5280 955.5345 956.5429 972.4906 973.7237 988.0653 992.5814 992.9950 1013.6720 1016.6903 1022.0722 1027.7779 1040.0158 1050.6199 1052.6864 1084.8725 1089.3751 1090.5434 1115.9287 1119.0519 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