Gaussian 09 GINC-KIMIK2029 CBGUSER 000166544 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.3046999999997 0 1 AuxInfo=1/0/N:24,28,27,23,22,12,9,19,16,17,15,26,25,13,18,10,11,8,21,20,14,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.1,25.1/rA:53SOOO1O1NCCCC3C3CC3C3CC3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s7;s7;s9;s10s12;s1s11;s6s14;s11;s10;s1s16;s13;s2s17;s3s19s20;s18;s22;s23;s2s4;s3s5;s25;s26;s7;s8;s9;s9;s12;s12;s6;s15;s15;s16;s17;s19;s22;s22;s23;s23;s24;s24;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3014.inp" -scrdir="/scratch/" chk=000166544.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166544 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 32 16 16 16 16 14 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 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 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 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 R54 R55 R56 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 28 14 18 20 25 21 26 25 26 8 15 35 8 10 11 29 9 30 12 31 32 13 17 14 16 13 33 34 19 15 36 37 18 38 20 39 22 21 40 21 23 41 42 24 43 44 45 46 47 27 28 48 49 50 51 52 53 1.7011 1.7077 1.3619 1.4042 1.3616 1.4043 1.2239 1.2239 1.4781 1.4732 1.0196 1.5569 1.5162 1.5198 1.0996 1.5386 1.0987 1.524 1.0971 1.0968 1.4087 1.4082 1.3868 1.433 1.5074 1.0976 1.0968 1.406 1.497 1.0967 1.0958 1.3787 1.0817 1.3947 1.0886 1.4788 1.3932 1.0883 1.3892 1.5411 1.0978 1.0976 1.5205 1.0969 1.0971 1.0946 1.0946 1.0943 1.5 1.5 1.0927 1.0938 1.0928 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 14 20 21 8 8 15 8 8 8 10 10 11 6 6 6 7 7 9 8 8 8 12 12 31 7 7 13 7 7 14 9 9 9 13 13 33 10 10 12 1 1 11 6 6 6 14 14 36 11 11 18 10 10 20 1 1 16 13 13 21 2 2 17 3 3 19 18 18 18 23 23 41 22 22 22 24 24 43 23 23 23 45 45 46 2 2 4 3 3 5 25 25 25 48 48 49 26 26 26 51 51 52 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 25 26 15 35 35 10 11 29 11 29 29 7 9 30 9 30 30 12 31 32 31 32 32 13 17 17 14 16 16 13 33 34 33 34 34 12 19 19 11 15 15 14 36 37 36 37 37 18 38 38 20 39 39 16 22 22 21 40 40 17 21 21 19 20 20 23 41 42 41 42 42 24 43 44 43 44 44 45 46 47 46 47 47 4 27 27 5 28 28 48 49 50 49 50 50 51 52 53 52 53 53 91.5881 114.0929 114.0991 113.2091 109.75 109.0291 112.411 110.5613 107.8951 109.1538 108.8937 107.7998 111.0323 112.0784 106.7672 111.4983 107.6201 107.5634 110.9196 110.4876 111.3593 109.1101 108.3077 106.5197 121.878 119.5917 118.4679 119.59 130.224 110.0836 114.0048 108.9081 108.6956 107.773 109.8816 107.3692 122.1688 119.6319 117.9844 113.4711 121.5316 124.972 112.0659 109.8082 107.9091 109.6384 110.1059 107.1803 112.7768 125.382 121.8411 121.2823 119.7247 118.9929 112.0434 119.5417 128.4139 120.8978 119.707 119.3855 119.4709 120.6521 119.8765 119.5384 120.6803 119.7697 112.5279 109.1427 110.8419 108.8804 109.3877 105.8213 112.4514 109.8603 109.7179 108.9881 108.9745 106.6756 110.9193 110.9115 110.3181 108.3169 108.136 108.1389 125.7832 110.0028 124.2139 125.7739 110.0131 124.2129 109.7042 109.3793 109.7279 108.6404 110.6743 108.6858 109.7097 109.3849 109.7271 108.6449 110.6638 108.6815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 18 18 14 14 25 25 20 20 26 26 21 21 15 15 15 35 35 35 8 8 8 35 35 35 10 10 10 11 11 11 29 29 29 8 8 11 11 29 29 8 8 10 10 29 29 6 6 6 7 7 7 30 30 30 8 8 8 31 31 31 32 32 32 7 7 17 17 7 7 13 13 7 7 16 16 7 7 14 14 9 9 33 33 34 34 10 10 12 12 1 1 1 11 11 11 11 11 38 38 10 10 39 39 1 1 1 16 16 16 13 13 40 40 2 2 17 17 18 18 18 41 41 41 42 42 42 22 22 22 43 43 43 44 44 44 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 14 14 18 18 20 20 25 25 21 21 26 26 8 8 8 8 8 8 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 13 13 13 13 13 13 19 19 19 19 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 11 15 16 22 17 21 4 27 19 20 5 28 7 9 30 7 9 30 14 36 37 14 36 37 6 9 30 6 9 30 6 9 30 13 17 13 17 13 17 14 16 14 16 14 16 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 12 19 12 19 20 39 20 39 1 15 1 15 18 38 18 38 10 19 10 19 10 19 21 40 21 40 6 36 37 6 36 37 1 22 1 22 2 21 2 21 23 41 42 23 41 42 3 20 3 20 3 19 3 19 24 43 44 24 43 44 24 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 51 52 53 51 52 53 1.3458 179.6027 -0.2149 179.4435 89.9979 -90.2402 -0.1176 -179.9981 90.0038 -88.7533 -0.113 179.9994 -62.6133 62.8137 -179.65 175.3216 -59.2513 58.2849 42.7656 -79.3383 164.1525 165.2326 43.1287 -73.3805 171.3982 45.647 -72.0881 49.1391 -76.6121 165.6527 -68.5199 165.7289 47.9937 -18.8948 158.1886 104.1574 -78.7591 -138.3967 38.6868 -20.5435 163.5317 -144.6917 39.3835 97.174 -78.7507 175.0936 53.9638 -64.2039 -59.7355 179.1347 60.967 58.0339 -63.0959 178.7364 45.1494 -75.2315 168.086 167.0874 46.7065 -69.9761 -77.3427 162.2764 45.5939 5.288 179.8525 -171.8271 2.7374 179.7881 -0.0724 -3.0291 177.1104 -178.7437 3.0695 -2.0557 179.7574 178.1138 -1.9164 1.8865 -178.1436 -18.5382 166.8118 102.4765 -72.1735 -140.8261 44.5239 -0.6616 -179.5294 174.1287 -4.7391 168.7756 -69.0236 48.6608 -13.1757 109.0251 -133.2905 -0.9235 179.4558 179.1055 -0.5152 -179.0557 1.1805 0.8058 -178.958 90.4116 -148.6036 -32.4392 -89.9925 30.9923 147.1567 179.9996 -1.2319 -1.129 177.6395 -0.0299 -178.7841 179.7311 0.9769 178.4568 -59.9705 57.0019 57.322 178.8947 -64.1329 -57.8803 63.6924 -179.3352 -60.1933 60.2197 -179.9875 177.7383 -61.8487 57.9441 61.6847 -177.9023 -58.1095 -60.5155 -179.5851 61.2756 119.6016 0.532 -118.6072 -60.5227 -179.6046 61.2585 119.5876 0.5057 -118.6312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 318 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 20569 LenP2D= 61792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00127 0.00230 0.00434 0.00501 0.00535 0.00729 0.00777 0.00904 0.01001 0.01093 0.01151 0.01309 0.01375 0.01555 0.01645 0.01770 0.01809 0.01871 0.02029 0.02082 0.02096 0.02128 0.02215 0.02310 0.02343 0.02666 0.02777 0.03386 0.03561 0.03580 0.03893 0.03955 0.04000 0.04235 0.04367 0.04847 0.04973 0.05125 0.05379 0.05417 0.05570 0.05588 0.05605 0.05731 0.05863 0.06494 0.06918 0.07205 0.07385 0.07514 0.07695 0.07726 0.07972 0.08240 0.09015 0.09426 0.09583 0.09766 0.10136 0.11744 0.12146 0.12358 0.13074 0.15167 0.15939 0.15987 0.16000 0.16000 0.16002 0.16004 0.16025 0.16062 0.16102 0.16209 0.16462 0.16556 0.18206 0.19063 0.20606 0.21898 0.21981 0.22150 0.22608 0.23636 0.23873 0.24012 0.24266 0.24703 0.24968 0.25015 0.25045 0.25106 0.25217 0.25527 0.25656 0.26518 0.27138 0.28032 0.28330 0.28501 0.29139 0.30198 0.30486 0.30966 0.31823 0.32117 0.32421 0.32682 0.32980 0.33738 0.33797 0.33901 0.33931 0.33950 0.33959 0.34005 0.34025 0.34038 0.34047 0.34084 0.34150 0.34180 0.34287 0.34289 0.34323 0.34381 0.34396 0.34453 0.34496 0.34519 0.34539 0.34925 0.35034 0.35260 0.36033 0.36641 0.40010 0.40332 0.41630 0.43435 0.43826 0.44284 0.44673 0.45075 0.45903 0.46683 0.47121 0.48187 0.52229 0.54778 0.93079 0.93655 RFO step: Lambda=-2.42741718D-08. 1 2 3 0.00126875 0.00000105 0.00000000 0.00000076 0.00000002 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 R54 R55 R56 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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.41134 3.44679 2.69568 2.68914 2.69620 2.69736 2.35292 2.34560 2.80153 2.80268 1.94104 2.93770 2.89190 2.90446 2.09594 2.93829 2.09572 2.91674 2.09309 2.09070 2.69018 2.67455 2.61685 2.74249 2.88131 2.09894 2.09153 2.67671 2.84606 2.11543 2.09311 2.61424 2.06576 2.65174 2.06689 2.84541 2.65088 2.07032 2.66884 2.93741 2.09308 2.09722 2.91609 2.09375 2.09185 2.09061 2.09128 2.08868 2.85400 2.85510 2.08643 2.07707 2.08476 2.08658 2.07725 2.08454 1.57391 2.09149 2.07005 2.02419 1.96040 1.95585 1.95451 1.91332 1.86514 1.96598 1.88735 1.87271 1.89987 2.01541 1.85553 1.92199 1.88113 1.88453 1.92875 1.91275 1.91000 1.91315 1.92083 1.87765 2.13418 2.06734 2.08146 2.09822 2.21303 1.97167 1.97146 1.90015 1.92803 1.89083 1.91793 1.85104 2.12110 2.07847 2.08260 1.95176 2.13309 2.19773 1.89671 1.97979 1.89029 1.90455 1.93209 1.86052 2.00226 2.16718 2.11364 2.11203 2.08819 2.08286 1.92517 2.09938 2.25860 2.11380 2.10259 2.06677 2.14070 2.05199 2.09002 2.08052 2.11097 2.08952 1.99481 1.87851 1.92965 1.90386 1.89406 1.85796 1.95663 1.90643 1.90000 1.91669 1.92316 1.85821 1.93839 1.93856 1.94216 1.87910 1.88142 1.88154 2.16210 1.90065 2.22041 2.15247 1.90063 2.23004 1.91751 1.91650 1.92176 1.91462 1.86994 1.92302 1.91536 1.91632 1.92456 1.91375 1.87119 1.92219 0.00386 3.11010 -0.00135 -3.13483 0.89376 -2.28088 0.00573 3.14122 1.98022 -1.23237 -0.09459 3.05673 -1.14712 1.02456 3.11392 2.85541 -1.25610 0.83327 0.77149 -1.35010 2.87147 3.05431 0.93272 -1.12890 3.06824 0.84244 -1.20934 0.87289 -1.35290 2.87850 -1.15125 2.90614 0.85436 -0.35365 2.80984 1.81257 -1.30713 -2.40410 0.75939 -0.38357 2.78502 -2.57234 0.59625 1.63576 -1.47883 3.01772 0.90756 -1.14754 -1.10535 3.06767 1.01258 0.94432 -1.16584 3.06226 0.82757 -1.27358 2.98368 2.93749 0.83634 -1.18958 -1.28393 2.89810 0.87218 0.09404 -3.09620 -3.06962 0.02333 3.07001 -0.05621 -0.05036 3.10661 -3.12347 0.05506 -0.00535 -3.11001 3.12071 -0.03627 0.00445 3.13066 -0.33208 2.85827 1.77439 -1.31845 -2.49376 0.69659 0.01045 -3.13890 3.10449 -0.04487 2.96716 -1.14906 0.89328 -0.21496 1.95201 -2.28884 -0.00138 3.13114 -3.12811 0.00441 -3.13226 0.04308 -0.00600 -3.11384 1.10628 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0.00001 -0.00015 0.00021 -0.00006 -0.00009 0.00004 0.00005 -0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00007 -0.00001 -0.00005 0.00006 -0.00012 0.00003 0.00007 -0.00015 0.00002 0.00014 -0.00009 0.00002 0.00006 -0.00011 0.00001 0.00009 0.00010 0.00022 -0.00006 0.00029 0.00012 0.00032 -0.00014 -0.00030 0.00185 0.00180 -0.00070 -0.00070 0.00029 0.00027 0.00025 -0.00028 -0.00030 -0.00031 -0.00056 -0.00063 -0.00061 -0.00001 -0.00007 -0.00006 0.00000 0.00001 0.00005 0.00002 0.00003 0.00007 -0.00001 -0.00001 0.00004 -0.00004 0.00004 -0.00007 0.00001 -0.00003 0.00005 -0.00010 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 0.00000 0.00004 0.00007 0.00007 0.00000 0.00003 0.00003 0.00003 0.00006 0.00006 0.00003 -0.00002 -0.00004 -0.00010 -0.00002 0.00003 0.00006 0.00010 -0.00010 -0.00023 -0.00011 -0.00024 0.00005 0.00010 0.00006 0.00011 -0.00003 0.00002 -0.00006 0.00000 -0.00007 -0.00001 0.00003 0.00007 -0.00003 0.00002 0.00044 0.00058 0.00041 0.00059 0.00073 0.00056 0.00002 -0.00038 -0.00003 -0.00043 0.00026 0.00006 0.00022 0.00001 0.00158 0.00150 0.00159 0.00202 0.00194 0.00202 0.00005 0.00009 0.00000 0.00004 -0.00027 -0.00032 -0.00008 -0.00013 -0.00006 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00002 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00247 -0.00224 -0.00248 -0.00264 -0.00241 -0.00265 -0.00211 -0.00194 -0.00211 -0.00212 -0.00194 -0.00211 3.41114 3.44682 2.69573 2.68925 2.69607 2.69747 2.35290 2.34557 2.80141 2.80254 1.94099 2.93768 2.89192 2.90446 2.09594 2.93833 2.09573 2.91673 2.09309 2.09071 2.69023 2.67452 2.61689 2.74248 2.88131 2.09895 2.09153 2.67667 2.84609 2.11545 2.09315 2.61426 2.06577 2.65177 2.06689 2.84540 2.65095 2.07032 2.66885 2.93747 2.09308 2.09721 2.91610 2.09375 2.09185 2.09061 2.09128 2.08869 2.85400 2.85509 2.08646 2.07707 2.08473 2.08660 2.07726 2.08452 1.57393 2.09143 2.07019 2.02443 1.96053 1.95599 1.95452 1.91329 1.86514 1.96598 1.88734 1.87275 1.89990 2.01541 1.85556 1.92195 1.88113 1.88450 1.92877 1.91270 1.90997 1.91315 1.92088 1.87765 2.13419 2.06735 2.08144 2.09825 2.21304 1.97163 1.97146 1.90014 1.92805 1.89081 1.91794 1.85103 2.12107 2.07846 2.08264 1.95181 2.13309 2.19768 1.89679 1.97988 1.89032 1.90451 1.93200 1.86045 2.00226 2.16719 2.11363 2.11206 2.08821 2.08281 1.92513 2.09936 2.25865 2.11385 2.10263 2.06668 2.14066 2.05203 2.09003 2.08038 2.11117 2.08946 1.99472 1.87855 1.92970 1.90382 1.89408 1.85800 1.95662 1.90641 1.89996 1.91673 1.92317 1.85822 1.93837 1.93857 1.94217 1.87910 1.88143 1.88153 2.16209 1.90059 2.22049 2.15246 1.90058 2.23010 1.91739 1.91653 1.92183 1.91447 1.86997 1.92317 1.91527 1.91634 1.92463 1.91364 1.87120 1.92228 0.00396 3.11032 -0.00142 -3.13454 0.89388 -2.28057 0.00559 3.14092 1.98207 -1.23057 -0.09529 3.05602 -1.14683 1.02483 3.11418 2.85514 -1.25639 0.83295 0.77093 -1.35072 2.87085 3.05430 0.93265 -1.12896 3.06824 0.84245 -1.20929 0.87291 -1.35288 2.87857 -1.15126 2.90614 0.85440 -0.35368 2.80988 1.81250 -1.30712 -2.40413 0.75943 -0.38367 2.78493 -2.57243 0.59617 1.63567 -1.47892 3.01768 0.90753 -1.14752 -1.10537 3.06766 1.01261 0.94428 -1.16587 3.06226 0.82761 -1.27351 2.98375 2.93750 0.83637 -1.18955 -1.28390 2.89816 0.87224 0.09407 -3.09622 -3.06967 0.02323 3.06999 -0.05618 -0.05030 3.10671 -3.12357 0.05483 -0.00546 -3.11025 3.12076 -0.03617 0.00451 3.13077 -0.33211 2.85829 1.77433 -1.31845 -2.49383 0.69658 0.01048 -3.13883 3.10446 -0.04485 2.96761 -1.14848 0.89370 -0.21437 1.95273 -2.28828 -0.00136 3.13076 -3.12814 0.00398 -3.13200 0.04314 -0.00578 -3.11383 1.10786 -3.05795 -1.03522 -2.02345 0.09393 2.11666 3.05349 -0.01795 -0.08054 3.13121 0.09455 -3.11846 -3.07890 -0.00873 3.12850 -1.02613 0.99628 1.02512 -3.12951 -1.10710 -0.99238 1.13617 -3.12460 -1.04579 1.04495 3.14130 3.11474 -1.07770 1.01866 1.07314 -3.11930 -1.02294 -1.09739 3.07879 0.95814 2.03767 -0.06933 -2.18998 -1.14213 3.03653 0.91530 2.00974 -0.09478 -2.21601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.007604 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.419403e-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 R54 R55 R56 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 28 14 18 20 25 21 26 25 26 8 15 35 8 10 11 29 9 30 12 31 32 13 17 14 16 13 33 34 19 15 36 37 18 38 20 39 22 21 40 21 23 41 42 24 43 44 45 46 47 27 28 48 49 50 51 52 53 1.8052 1.824 1.4265 1.423 1.4268 1.4274 1.2451 1.2412 1.4825 1.4831 1.0272 1.5546 1.5303 1.537 1.1091 1.5549 1.109 1.5435 1.1076 1.1064 1.4236 1.4153 1.3848 1.4513 1.5247 1.1107 1.1068 1.4165 1.5061 1.1194 1.1076 1.3834 1.0932 1.4032 1.0938 1.5057 1.4028 1.0956 1.4123 1.5544 1.1076 1.1098 1.5431 1.108 1.107 1.1063 1.1067 1.1053 1.5103 1.5109 1.1041 1.0991 1.1032 1.1042 1.0992 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 14 20 21 8 8 15 8 8 8 10 10 11 6 6 6 7 7 9 8 8 8 12 12 31 7 7 13 7 7 14 9 9 9 13 13 33 10 10 12 1 1 11 6 6 6 14 14 36 11 11 18 10 10 20 1 1 16 13 13 21 2 2 17 3 3 19 18 18 18 23 23 41 22 22 22 24 24 43 23 23 23 45 45 46 2 2 4 3 3 5 25 25 25 48 48 49 26 26 26 51 51 52 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 25 26 15 35 35 10 11 29 11 29 29 7 9 30 9 30 30 12 31 32 31 32 32 13 17 17 14 16 16 13 33 34 33 34 34 12 19 19 11 15 15 14 36 37 36 37 37 18 38 38 20 39 39 16 22 22 21 40 40 17 21 21 19 20 20 23 41 42 41 42 42 24 43 44 43 44 44 45 46 47 46 47 47 4 27 27 5 28 28 48 49 50 49 50 50 51 52 53 52 53 53 90.1783 119.8338 118.6049 115.9775 112.3228 112.0617 111.9853 109.6252 106.8648 112.6423 108.1373 107.2984 108.8545 115.4748 106.3143 110.1218 107.7809 107.9754 110.5091 109.5923 109.4348 109.6153 110.0554 107.5815 122.2793 118.45 119.259 120.219 126.7972 112.9681 112.9563 108.8704 110.468 108.3367 109.8893 106.0567 121.5303 119.0874 119.3244 111.8276 122.2173 125.9204 108.6735 113.4334 108.3054 109.1225 110.7007 106.6001 114.7208 124.1703 121.1029 121.0106 119.6446 119.339 110.3044 120.2855 129.4082 121.112 120.4696 118.417 122.653 117.5705 119.7496 119.2053 120.9494 119.7208 114.2942 107.6307 110.5609 109.0829 108.5219 106.4535 112.1068 109.2301 108.8617 109.818 110.1892 106.4676 111.0613 111.0712 111.2779 107.6645 107.7975 107.8041 123.8794 108.8992 127.2203 123.3273 108.8981 127.772 109.8653 109.8075 110.1088 109.6995 107.1399 110.1812 109.7418 109.7969 110.2693 109.6499 107.2111 110.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 18 18 14 14 25 25 20 20 26 26 21 21 15 15 15 35 35 35 8 8 8 35 35 35 10 10 10 11 11 11 29 29 29 8 8 11 11 29 29 8 8 10 10 29 29 6 6 6 7 7 7 30 30 30 8 8 8 31 31 31 32 32 32 7 7 17 17 7 7 13 13 7 7 16 16 7 7 14 14 9 9 33 33 34 34 10 10 12 12 1 1 1 11 11 11 11 11 38 38 10 10 39 39 1 1 1 16 16 16 13 13 40 40 2 2 17 17 18 18 18 41 41 41 42 42 42 22 22 22 43 43 43 44 44 44 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 2 2 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 14 14 18 18 20 20 25 25 21 21 26 26 8 8 8 8 8 8 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 13 13 13 13 13 13 19 19 19 19 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 11 15 16 22 17 21 4 27 19 20 5 28 7 9 30 7 9 30 14 36 37 14 36 37 6 9 30 6 9 30 6 9 30 13 17 13 17 13 17 14 16 14 16 14 16 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 12 19 12 19 20 39 20 39 1 15 1 15 18 38 18 38 10 19 10 19 10 19 21 40 21 40 6 36 37 6 36 37 1 22 1 22 2 21 2 21 23 41 42 23 41 42 3 20 3 20 3 19 3 19 24 43 44 24 43 44 24 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 51 52 53 51 52 0.2211 178.1955 -0.0775 -179.6125 51.2089 -130.685 0.3282 179.9786 113.4582 -70.6098 -5.4198 175.1375 -65.7249 58.7031 178.4146 163.603 -71.969 47.7426 44.2032 -77.3548 164.5228 174.9988 53.4409 -64.6815 175.7971 48.2683 -69.2901 50.0131 -77.5157 164.9258 -65.9615 166.5097 48.9512 -20.2626 160.9919 103.8525 -74.893 -137.7449 43.5097 -21.977 159.5697 -147.3844 34.1624 93.7224 -84.7309 172.9024 51.9991 -65.749 -63.3321 175.7646 58.0165 54.1058 -66.7975 175.4544 47.4164 -72.971 170.9525 168.3061 47.9186 -68.1579 -73.5638 166.0488 49.9722 5.388 -177.3992 -175.8764 1.3365 175.8988 -3.2204 -2.8854 177.9954 -178.9615 3.1547 -0.3067 -178.1905 178.8033 -2.078 0.2548 179.3736 -19.0268 163.7668 101.665 -75.5414 -142.8818 39.9118 0.5988 -179.846 177.8741 -2.5708 170.0059 -65.8361 51.1814 -12.3162 111.8418 -131.1407 -0.079 179.4013 -179.2275 0.2528 -179.4655 2.4682 -0.3437 -178.41 63.3849 -175.2938 -59.405 -116.0506 5.2707 121.1595 174.9495 -1.0333 -4.6146 179.4026 5.4327 -178.6561 -176.4039 -0.4927 179.2533 -58.7918 57.0846 58.7365 -179.3086 -63.4322 -56.8566 65.0983 -179.0253 -59.9225 59.8685 179.9805 178.4589 -61.7501 58.3619 61.4865 -178.7224 -58.6104 -62.734 176.5298 55.0396 116.9016 -3.8346 -125.3249 -65.3185 174.0914 52.5638 115.2707 -5.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 374.3046999999997 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0.03708 -0.00652 0.09333 0.02871 0.06787 -0.05717 0.05941 -0.05346 0.01839 0.00207 0.01338 0.00311 -0.02872 0.02482 -0.08087 0.07683 0.02782 0.02561 -0.08531 -0.02812 -0.12100 0.06511 0.03407 0.03455 0.04135 -0.02193 -0.01621 0.00289 -0.00503 -0.00426 -0.00257 0.01294 0.00416 -0.00146 0.00068 -0.00109 -0.00679 -0.02646 -0.04088 0.00456 0.00353 0.00289 0.00044 -0.00017 0.05453 -0.07404 0.02548 -0.00409 -0.00015 -0.00060 -0.00017 0.00008 0.00049 0.00473 0.00099 -0.00411 0.01337 -0.03313 -0.02180 0.00225 -0.01754 0.00667 -0.01469 -0.01105 0.00678 -0.04095 0.06401 -0.03189 -0.01464 0.01186 0.00452 -0.01985 -0.02285 0.00988 -0.00449 0.00945 -0.02387 -0.06333 -0.00849 0.09893 0.00976 0.01452 0.00465 -0.00674 -0.00754 -0.00908 -0.00092 -0.00127 -0.00236 -0.01495 0.00233 -0.03262 -0.00854 -0.00396 -0.01692 0.01458 -0.00876 -0.02869 0.00486 -0.02822 0.01962 -0.01253 0.04356 -0.00360 -0.00797 0.00155 0.01087 0.00377 0.00377 -0.00156 0.00747 -0.00276 0.00410 -0.00409 0.00035 0.00089 -0.00602 0.00216 -0.00057 -0.00014 0.00568 0.01505 0.00202 -0.00010 0.00852 -0.00018 -0.00347 0.01009 -0.00090 -0.00822 0.00922 -0.00383 -0.00084 -0.00578 0.00820 0.00590 -0.00916 -0.00479 -0.00568 -0.00102 -0.00554 0.00596 0.01042 0.01595 -0.00719 -0.01114 0.00496 -0.01514 0.00291 0.00542 -0.01221 -0.03188 -0.04558 -0.02415 -0.03204 -0.10694 -0.01589 0.01509 -0.10430 -0.02658 -0.03713 -0.05925 -0.02264 -0.01528 -0.01531 0.05666 0.01400 -0.04663 0.18904 -0.04321 0.00299 -0.00444 -0.05377 0.01031 0.05060 0.08173 0.03361 0.06235 0.03188 0.03106 0.01365 -0.03059 -0.00009 -0.03256 -0.09815 -0.02612 0.19233 0.05974 0.01083 -0.06512 -0.00682 -0.08732 -0.00663 -0.00831 0.03276 0.02128 -0.02495 0.07546 0.15433 -0.32322 -0.06032 -0.07878 -0.41119 -0.11752 -0.07259 -0.26689 -0.05281 -0.07358 0.31211 0.59060 -0.29786 -0.69608 -0.26039 -0.22197 0.21888 0.08998 -0.10217 0.12778 -0.07450 0.07942 -0.05950 -0.04238 -0.09131 -0.01205 0.03864 -0.06661 -0.04601 0.01670 -0.02729 -0.45749 -0.54375 -0.01750 0.01458 -0.01595 0.01891 0.00028 -0.05458 0.01752 -0.00940 0.02294 -0.01233 0.00178 -0.03679 -0.06370 0.00034 -0.00092 0.00008 -0.00035 0.00956 -0.01525 0.00952 -0.00262 0.00231 -0.00348 0.00165 0.00114 0.00636 0.00570 0.00367 0.00022 0.00015 -0.00008 0.00008 -0.00022 0.00020 0.00139 0.00005 -0.00036 0.00090 0.00105 0.00034 0.00070 -0.00034 -0.00311 -0.00064 -0.00006 0.00000 -0.00009 0.00009 -0.00002 0.00006 0.00004 -0.00009 0.00111 0.00045 0.00003 0.00010 0.00004 0.00026 0.00019 0.00004 0.00009 0.00004 -0.00004 0.00377 0.00024 -0.00006 0.00003 0.00014 0.00003 0.00006 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00608 -0.00784 -0.00489 -0.00543 -0.00117 -0.00038 -0.00300 -0.00116 -0.00005 0.00096 0.00544 -0.00078 -0.00071 -0.00682 0.00666 0.00458 -0.00438 -0.00880 0.01386 0.00772 -0.00480 -0.01737 0.00356 -0.00232 -0.00363 -0.00229 -0.01260 -0.00047 -0.03517 0.04641 0.01919 -0.00182 0.05706 0.01246 0.03891 -0.02843 0.03705 -0.03111 0.01160 0.00292 0.00763 0.00744 -0.01533 0.01331 -0.05144 0.04782 0.02509 0.01897 -0.06384 -0.01439 -0.07895 0.04723 0.02326 0.03204 0.03366 -0.01462 -0.01941 0.00246 -0.00377 0.00251 0.00509 0.02401 0.00324 -0.01145 0.01073 -0.01557 0.01690 -0.02954 -0.04071 -0.00089 0.00913 0.00877 0.00061 -0.00046 0.11865 -0.16738 0.08442 -0.00891 0.00580 0.01348 0.04087 -0.32018 0.03463 0.06541 0.11202 0.22276 0.37103 -0.73207 -0.39457 -0.06378 -0.20195 0.10540 -0.18271 -0.18063 0.04490 -0.50837 0.75315 -0.31756 -0.03914 0.15917 0.05061 -0.18239 -0.20316 0.06133 -0.08070 0.09453 -0.34632 -1.00276 -0.11782 1.55312 0.06399 0.19673 0.08285 -0.04915 -0.08059 -0.03679 0.00619 0.02337 -0.03464 -0.02304 -0.02552 -0.22756 -0.10642 -0.01571 -0.30646 0.34899 -0.12166 -0.19552 -0.00637 -0.08376 0.13319 -0.10947 0.21477 0.00347 -0.08814 -0.06625 0.15332 0.10081 0.09678 0.03612 0.02040 -0.20374 -0.04825 0.18261 -0.06344 0.22537 0.05526 -0.10199 -0.13177 0.07043 -0.06426 0.35924 -0.00970 0.00080 0.21079 0.06097 -0.18705 0.17905 -0.06532 -0.16606 0.03128 -0.05874 -0.05420 0.08961 0.04280 -0.00168 0.01376 0.12911 -0.25934 0.12714 0.00040 -0.04643 -0.02352 0.00217 0.14405 -0.13361 0.01787 0.06903 0.01996 -0.00133 0.02010 -0.05316 -0.15972 -0.00608 -0.14107 -0.28557 0.03128 -0.00640 -0.38007 0.04305 -0.17627 -0.20252 0.03188 -0.16402 -0.19158 -0.26008 0.02131 0.27007 0.16706 0.05884 -0.04344 0.02507 -0.09176 0.12496 0.05205 0.09840 -0.19588 -0.09345 0.08456 0.05487 -0.14490 -0.02883 -0.03509 0.35929 0.22774 0.14835 -0.66403 -0.29942 0.28729 0.79159 0.03372 -0.16579 -0.03985 -0.20844 -0.11529 0.11611 0.00021 -0.25249 0.11242 0.64658 0.17254 0.09277 0.82139 0.11523 0.12126 0.56436 0.14050 0.08289 -0.58499 -1.11755 0.56436 1.32803 0.51275 0.43594 -0.54805 -0.49549 0.19557 -0.32659 0.12261 -0.09955 0.00309 0.02858 0.06238 -0.01505 0.04933 0.06396 0.04264 -0.05784 0.04144 0.21460 0.31139 0.08744 -0.05436 -0.09629 -0.00874 -0.00347 0.07146 -0.06311 0.03519 -0.09964 0.02854 -0.03943 0.00985 0.10818 -0.00151 0.00386 0.00019 -0.00077 -0.04468 0.08077 -0.05978 0.01031 -0.01093 0.02094 -0.01120 -0.00758 -0.06700 -0.08242 -0.07403 -0.00851 -0.00373 -0.00082 0.00002 0.00297 -0.00439 -0.00381 0.00106 -0.00877 -0.00281 -0.00444 -0.00264 -0.00656 -0.00505 0.00283 0.00610 -0.00017 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.9953 -0.0359 1.3771 1.6995 -159.5261 -156.9933 -171.1314 13.4791 -1.5023 15.2667 3.0242 5.5570 -8.5812 13.4791 -1.5023 15.2667 -224.3568 55.2921 -7.6474 -18.2575 -43.4726 55.4216 -61.4348 -0.5140 -8.4368 -20.3208 -10219.7372 -5141.0037 -1078.2055 387.5241 -267.1263 300.5640 134.1147 -25.9174 40.8116 -2585.9781 -2051.2694 -1078.4557 135.4479 62.8685 -6.6701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3046999999997 AuxInfo=1/0/N:24,28,27,23,22,12,9,19,16,17,15,26,25,13,18,10,11,8,21,20,14,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.1,25.1/rA:53SOOO1O1NCCCC3C3CC3C3CC3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s7;s7;s9;s10s12;s1s11;s6s14;s11;s10;s1s16;s13;s2s17;s3s19s20;s18;s22;s23;s2s4;s3s5;s25;s26;s7;s8;s9;s9;s12;s12;s6;s15;s15;s16;s17;s19;s22;s22;s23;s23;s24;s24;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2142085 0.1057318 0.0801511 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= 323 323 323 323 324 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 20365 LenP2D= 61007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.17D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 322 322 323 323 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1604.68216662937 -1604.54532606495 0.136840564428 -1605.08075287216 -0.535426807217 -1604.96535588369 0.115396988474 -1605.30741958145 -0.342063697759 -1605.37436507622 -0.066945494773 -1605.37709059609 -0.002725519867 -1605.37770380034 -0.000613204255 -1605.37775050953 -0.000046709186 -1605.37775638813 -0.000005878602 -1605.37778866462 -0.000032276490 -1605.37779920055 -0.000010535930 -1605.37779108024 0.000008120306 -1605.37780111485 -0.000010034604 -1605.37780146409 -0.000000349239 -1605.37780146850 -0.000000004417 -1605.37780146890 -0.000000000401 -1605.37780146893 -0.000000000022 -1605.37780146898 -0.000000000059 -1605.37780147 19 1.600295221703e+03 -9.405489496438e+03 3.378194025198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. -3.91592878e-01 -1.41332572e-02 5.41784670e-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 51 52 53 16 8 8 8 8 7 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 1 1 1 1 1 1 1 0.058805042 -0.000376599 0.015400022 -0.019880025 -0.025149507 -0.017309450 -0.031392049 -0.013837849 0.012482963 0.022208765 0.003686362 0.022941902 0.012027980 0.021026613 -0.019802112 -0.005297782 -0.009738427 -0.011472802 0.002918481 -0.002466268 0.005426328 0.000925327 -0.000740926 0.001850564 -0.003639440 -0.005322008 0.002675338 -0.006308118 0.005666530 -0.007795335 0.012180300 0.006856205 -0.002750085 0.001298398 0.000673231 0.003851468 -0.002916323 0.002790450 0.004747412 -0.024859142 0.043223856 -0.007629534 0.003311480 0.001239028 -0.002358549 -0.007011216 -0.000431995 -0.001094094 0.006567769 0.001694292 0.001039615 -0.024404155 -0.027964831 -0.010129423 0.004622813 0.001112490 -0.000074980 0.026405795 0.030631060 0.005929417 0.035862285 0.016110274 0.000260185 -0.002315250 -0.009649916 0.002826484 -0.000484259 -0.000457800 0.001113102 0.000800498 -0.003147385 0.001350329 -0.020242455 -0.021517791 -0.019214158 -0.028737432 -0.014228917 0.013815922 0.001087141 -0.003828913 0.001661545 -0.003098788 0.002137313 -0.001821121 -0.000676133 0.001584879 -0.005319544 -0.004274762 0.003346331 -0.003857150 0.002451895 0.007069027 -0.000230053 0.005516972 -0.005187583 -0.000073723 -0.004812954 0.006368172 -0.000411565 -0.003864288 0.000958846 0.006364509 0.001196224 0.009310043 -0.001905444 0.006353767 -0.000049334 0.013661520 0.007253829 0.000839548 -0.002849796 -0.005965000 -0.003390918 0.000066620 0.000807443 -0.002510806 -0.004511103 -0.003189840 0.001416702 0.004051315 -0.004073383 -0.003864580 -0.003050597 0.006782036 -0.001927758 -0.000713944 0.003420720 0.005696608 0.003346306 -0.005741943 0.003525065 0.000134021 -0.003616040 -0.005098711 -0.004200156 0.007017352 -0.003044894 -0.001629637 -0.000726830 -0.004000351 0.006205844 -0.007135505 0.001917791 -0.004091731 0.001504639 -0.003388729 0.001857033 -0.003201625 0.001614867 -0.007689184 -0.000530313 -0.007665377 0.003505079 -0.002629118 0.002517825 -0.002065946 -0.000302784 -0.004025235 0.007486374 0.058805042 0.011378854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.41279338005 -1605.41280540817 -0.000012028116 -1605.41280535849 0.000000049683 -1605.41280542796 -0.000000069478 -1605.41280543689 -0.000000008928 -1605.41280543823 -0.000000001341 -1605.41280543855 -0.000000000320 -1605.41280543861 -0.000000000057 -1605.41280544 8 1.598475339221e+03 -9.315466421486e+03 3.334561990587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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 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-18.814460 -18.777356 -18.769077 -13.982119 -10.047165 -10.039003 -9.974357 -9.972876 -9.930924 -9.930836 -9.920762 -9.919669 -9.919110 -9.918192 -9.917804 -9.914493 -9.912685 -9.912417 -9.912135 -9.904863 -9.901461 -9.896557 -9.892765 -9.887666 -9.886007 -9.877524 -7.697774 -5.719725 -5.715072 -5.709180 -1.025276 -1.014015 -0.954291 -0.944314 -0.836482 -0.796325 -0.785986 -0.742571 -0.718500 -0.711962 -0.702866 -0.699338 -0.672484 -0.666367 -0.661121 -0.640204 -0.620110 -0.595485 -0.584589 -0.567831 -0.553040 -0.536346 -0.533141 -0.521289 -0.489336 -0.473821 -0.462151 -0.452671 -0.445960 -0.442524 -0.437079 -0.428237 -0.427898 -0.416004 -0.413408 -0.412748 -0.409632 -0.403150 -0.402210 -0.396071 -0.391032 -0.377453 -0.371182 -0.367249 -0.366743 -0.363499 -0.360704 -0.356276 -0.350123 -0.348566 -0.344897 -0.340272 -0.335936 -0.329118 -0.326968 -0.320957 -0.308645 -0.303637 -0.301439 -0.297776 -0.292904 -0.285387 -0.282087 -0.279606 -0.277383 -0.272848 -0.268523 -0.243845 -0.237541 -0.222442 -0.210880 -0.205525 -0.179841 -0.167309 -0.065855 -0.055325 -0.042493 -0.033916 -0.027922 0.010294 0.033876 0.042353 0.050996 0.072468 0.080451 0.082725 0.089632 0.092925 0.098504 0.104337 0.111637 0.113977 0.117996 0.119060 0.124424 0.127025 0.128952 0.129885 0.134374 0.144177 0.148000 0.151971 0.155371 0.158440 0.162931 0.164001 0.165483 0.167258 0.168763 0.172053 0.175329 0.179482 0.182471 0.185368 0.188676 0.191402 0.194324 0.199324 0.207050 0.211507 0.215203 0.221907 0.223447 0.227794 0.230098 0.236432 0.239301 0.244245 0.249447 0.253658 0.256369 0.259731 0.267015 0.270477 0.274844 0.276760 0.279954 0.281818 0.283732 0.286045 0.295696 0.297983 0.303192 0.309390 0.323412 0.328630 0.336044 0.337622 0.339487 0.352608 0.353565 0.359442 0.365702 0.367723 0.370134 0.373722 0.375664 0.380091 0.386509 0.393839 0.397946 0.404701 0.405943 0.413897 0.414515 0.419022 0.425605 0.434666 0.440104 0.441704 0.448983 0.463130 0.465795 0.471004 0.474677 0.481138 0.486197 0.489009 0.505045 0.508824 0.515002 0.517774 0.528542 0.538116 0.545607 0.554457 0.566146 0.570762 0.579069 0.581927 0.593273 0.597829 0.609192 0.615404 0.628063 0.633626 0.641554 0.642793 0.650815 0.660088 0.672911 0.689591 0.693449 0.700303 0.706269 0.722096 0.744962 0.761674 0.772238 0.776886 0.780251 0.799815 0.816369 0.821945 0.839844 0.851426 0.858405 0.874731 0.877991 0.880422 0.889937 0.905789 0.914943 0.919874 0.926215 0.944545 0.953178 0.963346 0.974175 0.988418 0.996979 1.006128 1.013986 1.026031 1.032643 1.037978 1.041262 1.047940 1.055452 1.061641 1.066112 1.078249 1.080342 1.093364 1.098067 1.107844 1.113045 1.117777 1.123424 1.134498 1.136819 1.162001 1.163756 1.181464 1.189711 1.219165 1.241933 1.256606 1.269460 1.279589 1.298543 1.312759 1.343967 1.367754 1.420184 1.432852 1.458227 1.482429 1.540905 1.613107 1.664737 1.675262 1.736444 1.761059 5.125505 5.145120 5.303108 7.555523 22.320331 22.351289 22.366046 22.425239 22.512558 22.545322 22.565959 22.581190 22.596040 22.603284 22.609026 22.624102 22.637960 22.655806 22.681274 22.690900 22.713103 22.721024 22.738030 22.741696 22.801905 22.819862 31.533509 41.513822 41.522000 41.529180 41.541234 191.834986 121.095767 29.115016 29.115196 29.116657 29.116709 22.048688 15.958546 15.958513 15.954837 15.955121 15.958038 15.959363 15.954220 15.955007 15.953728 15.953479 15.954758 15.954854 15.952789 15.952440 15.956058 15.956654 15.954352 15.957259 15.956743 15.958960 15.953053 15.957723 18.391956 17.453559 17.459803 17.470132 2.475199 2.530661 2.796852 2.840480 1.635990 1.568984 1.694319 1.580571 1.518448 1.484274 1.525767 1.553103 1.574198 1.723392 1.643225 1.914965 1.481148 1.689992 1.692730 1.591361 1.488885 1.701390 1.616444 1.375316 1.427511 1.589479 1.325465 1.604864 1.546917 1.449417 1.507424 1.544091 1.280264 1.555730 1.531358 1.545693 1.327013 1.186261 1.101698 1.258606 1.080064 1.269763 1.466896 1.394769 1.343240 1.253170 1.233879 1.380498 1.628326 1.339063 1.542164 1.288656 1.522499 1.808891 1.537104 1.470303 1.367142 1.634196 1.495718 1.347292 1.465845 1.775115 1.714309 1.383971 1.625357 1.494737 2.022292 2.411210 2.284527 1.525206 1.601660 1.608177 1.334648 1.697520 2.092564 2.007977 1.781085 1.795278 1.661074 1.873699 2.090496 1.732409 1.870404 1.545396 1.700449 1.763770 1.469732 1.318759 1.068764 1.208896 1.483996 1.286154 1.642164 1.418917 1.383948 1.059322 1.137308 1.309858 1.152107 1.461445 1.376217 1.225254 1.223993 1.474431 1.150537 1.342420 1.162858 1.288774 1.304383 1.534255 1.498126 1.797264 0.960888 1.231261 1.278917 1.325758 2.140213 1.465347 1.589201 1.408298 1.399338 1.729941 1.446994 1.443488 1.545441 1.365791 1.653951 1.500625 1.581993 1.238932 1.403957 1.404770 1.335899 1.462232 1.413085 1.409295 1.552046 1.559109 1.637922 1.334266 1.408094 1.401925 1.730501 1.721721 1.595268 1.675892 1.553991 1.823222 1.793689 1.904703 1.762730 1.759402 2.216018 2.002346 2.129009 2.122017 1.829878 2.112257 1.897167 2.072229 1.765279 2.055500 1.999114 2.044942 2.014623 2.065678 2.284558 2.191159 1.994380 1.898958 2.183146 2.029728 2.359056 2.210488 2.125648 2.605271 2.186022 2.085163 2.620987 2.327436 2.137297 2.483201 2.676831 1.782673 2.254544 2.067212 2.198455 2.252179 2.093611 2.360378 2.629400 2.656985 2.298730 2.769419 2.387623 2.639081 2.554888 2.360658 2.474221 2.203767 2.578459 2.339605 2.385622 2.295734 2.225293 2.306206 2.343363 2.197145 2.208276 2.412525 2.268606 2.331232 2.489435 2.536697 2.686396 2.478688 2.782104 2.954129 2.751576 2.879690 2.910305 2.926081 2.723410 2.723106 2.870047 2.913504 2.651173 2.972665 2.945567 3.000984 2.988106 2.789119 2.858579 2.860647 2.899643 2.711062 2.632349 2.660339 2.856282 2.644722 2.685164 2.821896 2.795507 2.856734 2.785625 2.673749 2.682080 2.797737 2.724317 2.797608 2.930628 2.806103 2.865087 2.834931 2.862020 2.973504 3.107715 2.943830 2.870340 2.883027 2.941006 3.000319 2.883678 2.947530 2.926788 2.921848 2.977666 3.024706 3.230485 3.463153 5.095726 5.047772 5.383945 5.342820 13.841008 13.888634 13.865007 29.856534 57.406364 57.406337 57.405327 57.406450 57.417393 57.414712 57.408649 57.412366 57.389719 57.390349 57.402637 57.401875 57.405353 57.385815 57.383463 57.380871 57.395935 57.406019 57.388525 57.405078 57.389927 57.392387 80.071761 105.846731 105.843432 105.843264 105.844003 495.407610 1.598475339221D+03 PT22684.700S 2017-09-10T05:04:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74099 1.22741 0.97720 1.00651 1.08125 0.85021 1.80130 1.79237 1.80583 0.20940 0.21087 0.20922 0.75066 0.63395 0.80188 0.52693 0.26435 0.79666 1.13228 0.85934 0.94437 0.89894 1.24221 0.99880 1.22828 0.41464 0.13247 0.40399 1.13228 0.85934 0.94450 0.89730 0.99917 1.23108 1.23924 0.12827 0.41042 0.41613 1.13251 0.85914 0.97845 0.84542 1.04709 1.29264 1.04852 0.29826 0.41301 0.27703 1.13252 0.85914 0.97883 0.84532 1.31641 1.03841 1.03285 0.42073 0.27743 0.28804 1.15935 0.83093 0.83372 0.78421 0.89548 0.92872 1.22438 0.04856 0.10021 0.45581 1.17422 0.81393 0.71613 0.69276 0.86851 0.86827 0.92911 0.07094 0.03825 0.19778 1.17434 0.81407 0.72540 0.60855 0.81758 0.89564 0.88216 0.03160 0.19139 0.09826 1.17423 0.81415 0.71991 0.63091 0.87780 0.92540 0.88472 0.12859 0.20906 0.10338 1.17434 0.81376 0.75060 0.43479 0.88173 0.85606 0.86655 -0.07039 0.00444 -0.11017 1.17432 0.81388 0.74853 0.33254 0.88669 0.90723 0.81702 -0.24665 -0.13975 0.15063 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0.92129 0.87894 0.92454 0.22195 0.13282 0.22883 1.17465 0.81401 0.81251 0.22243 0.80425 0.82371 0.81556 0.11064 0.08821 0.10134 1.17465 0.81401 0.81247 0.22121 0.86030 0.79395 0.78984 0.08388 0.10577 0.11128 1.17413 0.81430 0.72876 0.70588 0.92597 0.91008 0.92820 0.19659 0.17528 0.19704 1.17413 0.81430 0.72864 0.70636 0.88391 0.94205 0.93821 0.15607 0.20850 0.20548 0.51567 0.22165 0.52261 0.23057 0.51919 0.28119 0.51815 0.23540 0.51632 0.24815 0.51733 0.25577 0.51436 0.23148 0.52150 0.26560 0.51832 0.24475 0.51861 0.20437 0.51663 0.21213 0.51621 0.23182 0.51519 0.26115 0.51652 0.27147 0.51873 0.27121 0.51719 0.25500 0.51551 0.27010 0.51570 0.27446 0.51551 0.26042 0.50722 0.24470 0.50788 0.24304 0.50710 0.24271 0.50732 0.24537 0.50785 0.24264 0.50724 0.24348 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 51 52 53 S O O O O N 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 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0.29570 0.29798 0.30319 0.30939 0.32341 0.32863 0.33604 0.33762 0.33949 0.35261 0.35356 0.35944 0.36570 0.36772 0.37013 0.37372 0.37566 0.38009 0.38651 0.39384 0.39795 0.40470 0.40594 0.41390 0.41451 0.41902 0.42560 0.43467 0.44010 0.44170 0.44898 0.46313 0.46580 0.47100 0.47468 0.48114 0.48620 0.48901 0.50505 0.50882 0.51500 0.51777 0.52854 0.53812 0.54561 0.55446 0.56615 0.57076 0.57907 0.58193 0.59327 0.59783 0.60919 0.61540 0.62806 0.63363 0.64155 0.64279 0.65081 0.66009 0.67291 0.68959 0.69345 0.70030 0.70627 0.72210 0.74496 0.76167 0.77224 0.77689 0.78025 0.79982 0.81637 0.82195 0.83984 0.85143 0.85840 0.87473 0.87799 0.88042 0.88994 0.90579 0.91494 0.91987 0.92621 0.94455 0.95318 0.96335 0.97417 0.98842 0.99698 1.00613 1.01399 1.02603 1.03264 1.03798 1.04126 1.04794 1.05545 1.06164 1.06611 1.07825 1.08034 1.09336 1.09807 1.10784 1.11305 1.11778 1.12342 1.13450 1.13682 1.16200 1.16376 1.18146 1.18971 1.21917 1.24193 1.25661 1.26946 1.27959 1.29854 1.31276 1.34397 1.36775 1.42018 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0.92415 0.87571 0.10722 0.21367 0.10075 1.17437 0.81378 0.74928 0.45886 0.88161 0.85181 0.85492 -0.07215 -0.00452 -0.08656 1.17436 0.81390 0.74873 0.34885 0.88531 0.89837 0.81265 -0.28086 -0.11509 0.16779 1.17424 0.81415 0.72043 0.66851 0.87507 0.88934 0.91572 0.11859 0.18048 0.21544 1.17438 0.81380 0.75151 0.44662 0.88373 0.84825 0.85189 -0.10636 0.04176 -0.03949 1.17436 0.81385 0.72549 0.76209 0.87935 0.85673 0.84492 0.05259 0.03629 0.29751 1.17428 0.81420 0.72669 0.67469 0.88139 0.84259 0.92555 0.15425 0.13146 0.16657 1.17433 0.81390 0.74435 0.57323 0.93041 0.90059 0.80454 0.12542 0.13133 0.22843 1.17431 0.81391 0.74811 0.56664 0.88517 0.86523 0.88994 0.15627 0.17200 0.25404 1.17447 0.81388 0.74721 0.58037 0.83183 0.88791 0.82816 -0.05531 -0.05188 0.27685 1.17432 0.81394 0.74614 0.58858 0.89824 0.85466 0.88429 0.14786 0.21172 0.23840 1.17436 0.81388 0.76340 0.33939 0.89150 0.79423 0.86900 0.02881 0.07031 0.00314 1.17437 0.81390 0.76315 0.36779 0.77610 0.89851 0.87705 0.01439 0.03597 0.05044 1.17426 0.81418 0.72184 0.67185 0.93571 0.85708 0.88208 0.22501 0.10131 0.10090 1.17432 0.81429 0.72664 0.60419 0.91950 0.86724 0.85857 0.19228 0.07225 0.11437 1.17426 0.81438 0.72532 0.68372 0.91686 0.86686 0.91725 0.22996 0.13486 0.22711 1.17473 0.81402 0.81479 0.24092 0.87157 0.79516 0.74380 0.05797 0.09626 0.14260 1.17473 0.81403 0.81476 0.23742 0.82357 0.76436 0.82206 0.08528 0.13188 0.07706 1.17416 0.81432 0.72740 0.71485 0.90845 0.91420 0.92480 0.18251 0.18216 0.20012 1.17417 0.81433 0.72752 0.71263 0.89451 0.92364 0.92820 0.16948 0.20282 0.19966 0.51163 0.23142 0.51820 0.24457 0.51435 0.29132 0.51304 0.24679 0.51086 0.26389 0.51281 0.26170 0.50743 0.23250 0.51132 0.28442 0.51254 0.25539 0.51029 0.18546 0.51308 0.19759 0.51191 0.23185 0.51002 0.25955 0.51003 0.28152 0.51392 0.28245 0.51314 0.27036 0.51085 0.27544 0.51066 0.27992 0.51116 0.26895 0.50233 0.24695 0.50521 0.24738 0.50180 0.23966 0.50237 0.24808 0.50537 0.24725 0.50299 0.24466 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 51 52 53 S O O O O N 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 H H H H H H H 0.173241 -0.279473 -0.290365 -0.213227 -0.200826 -0.303346 -0.327167 -0.237539 -0.437777 0.378596 0.545991 -0.571974 0.333915 -0.443184 -0.491668 -0.426517 -0.525614 -0.033505 -0.558135 0.251996 0.228323 -0.484225 -0.343661 -0.690568 0.248179 0.254852 -0.742980 -0.746957 0.256956 0.237233 0.194327 0.240171 0.225248 0.225493 0.260073 0.204261 0.232073 0.304257 0.289332 0.256238 0.230424 0.208447 0.203631 0.216494 0.213716 0.209416 0.219888 0.250714 0.247410 0.258537 0.249550 0.247378 0.252347 0.00000 -6.42274724e-01 8.12597507e-02 7.46198389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6325 0.2065 1.8966 2.5110 -162.8603 -151.5698 -170.8659 18.6203 -4.0193 8.9328 -1.0950 10.1955 -9.1006 18.6203 -4.0193 8.9328 -209.9845 62.4596 -5.6668 -25.4887 -46.0236 62.8209 -65.7746 -2.0449 -1.3903 -28.1396 -10740.5091 -5132.6608 -1293.8189 527.9023 -519.0258 317.6376 44.4932 -119.4351 39.2354 -2527.0835 -2120.8863 -1103.1246 98.4589 -7.7032 37.8640 0 -1605.4128054 5.895E-9 1.49E-5 -0.8140693,7.5801241,-6.7660548,13.8437112,-2.9882355,6.6413188 C01 [X(C22H25N1O4S1)] -0.6422747 0.0812598 0.7461984 @ -0.000023670 0.000031182 0.000003822 -0.000004287 0.000002858 -0.000015529 0.000027039 0.000033539 -0.000003115 0.000009803 0.000007227 0.000002558 0.000004604 0.000002331 -0.000002228 0.000005930 -0.000016010 0.000068654 0.000010123 -0.000022146 0.000012187 0.000025971 0.000017059 -0.000037705 -0.000022502 -0.000001028 0.000037109 -0.000015640 -0.000000267 0.000000275 -0.000016751 0.000022028 -0.000001371 0.000013166 -0.000003861 -0.000003036 -0.000010911 -0.000000414 0.000015158 0.000033255 -0.000033239 0.000023768 -0.000048753 0.000049420 -0.000027550 -0.000005597 0.000010501 -0.000000396 0.000011706 0.000008718 -0.000002582 0.000031728 -0.000000299 0.000000035 0.000017276 -0.000003233 0.000004123 0.000008334 0.000010663 -0.000016291 -0.000028981 -0.000033702 0.000007463 -0.000009017 -0.000008427 0.000005782 0.000001115 0.000003323 0.000001477 0.000003245 0.000001232 -0.000003358 0.000001500 -0.000026320 -0.000014654 -0.000026536 -0.000029656 -0.000021411 0.000018797 -0.000002025 -0.000020093 -0.000005435 -0.000005604 -0.000024427 -0.000001484 0.000008103 0.000003937 -0.000003551 0.000005453 0.000014698 -0.000005349 -0.000001256 0.000008451 -0.000003319 -0.000001977 0.000003947 -0.000008160 -0.000000569 0.000006280 -0.000013126 -0.000003197 0.000006987 -0.000008270 -0.000004053 0.000002248 0.000008487 -0.000000589 0.000018297 0.000007488 0.000003077 0.000008836 0.000002035 0.000003682 -0.000002339 -0.000000192 -0.000000285 0.000000718 -0.000011163 -0.000008842 0.000000223 0.000004635 0.000004053 -0.000005999 0.000006430 0.000005401 -0.000000213 -0.000000260 0.000002482 0.000000818 -0.000001467 -0.000000829 -0.000000762 0.000002490 0.000000339 -0.000005194 0.000004477 0.000002874 -0.000002505 0.000001271 -0.000001982 -0.000002549 0.000003574 -0.000003027 -0.000008540 0.000005031 0.000002640 -0.000012159 0.000001689 0.000006732 -0.000005193 0.000003619 -0.000009880 -0.000005285 0.000000894 -0.000009773 -0.000008421 -0.000001288 -0.000012429 -0.000004951 374.3046999999997 AuxInfo=1/0/N:24,28,27,23,22,12,9,19,16,17,15,26,25,13,18,10,11,8,21,20,14,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.1,25.1/rA:53SOOO1O1NCCCC3C3CC3C3CC3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s7;s7;s9;s10s12;s1s11;s6s14;s11;s10;s1s16;s13;s2s17;s3s19s20;s18;s22;s23;s2s4;s3s5;s25;s26;s7;s8;s9;s9;s12;s12;s6;s15;s15;s16;s17;s19;s22;s22;s23;s23;s24;s24;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000166544 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3046999999997 0 1 AuxInfo=1/0/N:24,28,27,23,22,12,9,19,16,17,15,26,25,13,18,10,11,8,21,20,14,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.1,25.1/rA:53SOOO1O1NCCCC3C3CC3C3CC3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s7;s7;s9;s10s12;s1s11;s6s14;s11;s10;s1s16;s13;s2s17;s3s19s20;s18;s22;s23;s2s4;s3s5;s25;s26;s7;s8;s9;s9;s12;s12;s6;s15;s15;s16;s17;s19;s22;s22;s23;s23;s24;s24;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4397.inp" -scrdir="/scratch/" chk=000166544-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 000166544 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 32 16 16 16 16 14 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 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 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 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| 0.000176 0.000037 0.060117 0.018500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.992800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2777.0163122551 338 784 338 106 106 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 53 53 53 1.00e+00 60 F C22H25NO4S 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 0 0 0 374.3046999999997 AuxInfo=1/0/N:24,28,27,23,22,12,9,19,16,17,15,26,25,13,18,10,11,8,21,20,14,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.1,25.1/rA:53SOOO1O1NCCCC3C3CC3C3CC3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s7;s7;s9;s10s12;s1s11;s6s14;s11;s10;s1s16;s13;s2s17;s3s19s20;s18;s22;s23;s2s4;s3s5;s25;s26;s7;s8;s9;s9;s12;s12;s6;s15;s15;s16;s17;s19;s22;s22;s23;s23;s24;s24;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2142085 0.1057318 0.0801511 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= 24753 NPrTT= 124913 LenC2= 20365 LenP2D= 61007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.17D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 321 322 322 323 323 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1604.75106084114 -1604.52915001828 0.221910822861 -1605.11303814954 -0.583888131265 -1605.16662392167 -0.053585772122 -1605.38316223914 -0.216538317478 -1605.40931649030 -0.026154251154 -1605.41192254738 -0.002606057085 -1605.41244407244 -0.000521525057 -1605.41248336246 -0.000039290020 -1605.41273103149 -0.000247669024 -1605.41273325425 -0.000002222760 -1605.41272432623 0.000008928020 -1605.41274210556 -0.000017779339 -1605.41274243556 -0.000000330000 -1605.41274244761 -0.000000012050 -1605.41274244827 -0.000000000653 -1605.41274244825 0.000000000022 -1605.41274244829 -0.000000000048 -1605.41274245 18 1.598475627919e+03 -9.315466790002e+03 3.334562107379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 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= 700000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 4.85D+02 8.39D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 2.11D+02 2.60D+00. 159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 6.76D-01 5.52D-02. 159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 4.58D-04 1.15D-03. 109 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 4.58D-08 1.30D-05. 15 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.95D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 2.83D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 763 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.753 17.684 295.808 3.827 -8.405 194.244 556.373 30.744 502.942 -2.440 -16.552 370.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11261S 2017-09-10T05:51:20.000+02:00 -88.09603 -18.82185 -18.81446 -18.77736 -18.76908 -13.98213 -10.04717 -10.03900 -9.97435 -9.97287 -9.93093 -9.93083 -9.92076 -9.91967 -9.91910 -9.91819 -9.91780 -9.91449 -9.91268 -9.91241 -9.91213 -9.90485 -9.90146 -9.89656 -9.89275 -9.88767 -9.88601 -9.87753 -7.69777 -5.71973 -5.71507 -5.70918 -1.02528 -1.01402 -0.95429 -0.94431 -0.83648 -0.79631 -0.78598 -0.74256 -0.71850 -0.71196 -0.70286 -0.69934 -0.67248 -0.66637 -0.66112 -0.64020 -0.62011 -0.59548 -0.58459 -0.56783 -0.55304 -0.53634 -0.53314 -0.52129 -0.48934 -0.47382 -0.46214 -0.45267 -0.44596 -0.44252 -0.43708 -0.42824 -0.42789 -0.41600 -0.41341 -0.41275 -0.40963 -0.40315 -0.40221 -0.39607 -0.39103 -0.37745 -0.37118 -0.36725 -0.36674 -0.36350 -0.36070 -0.35628 -0.35012 -0.34856 -0.34490 -0.34027 -0.33594 -0.32912 -0.32697 -0.32096 -0.30864 -0.30364 -0.30144 -0.29778 -0.29290 -0.28539 -0.28209 -0.27961 -0.27738 -0.27285 -0.26852 -0.24385 -0.23754 -0.22244 -0.21088 -0.20553 -0.17984 -0.16732 -0.06586 -0.05533 -0.04249 -0.03392 -0.02792 0.01030 0.03388 0.04236 0.05099 0.07247 0.08045 0.08273 0.08964 0.09293 0.09850 0.10434 0.11164 0.11397 0.11800 0.11906 0.12443 0.12703 0.12895 0.12989 0.13437 0.14417 0.14800 0.15197 0.15537 0.15844 0.16293 0.16400 0.16548 0.16726 0.16877 0.17206 0.17533 0.17949 0.18247 0.18537 0.18867 0.19140 0.19432 0.19933 0.20705 0.21151 0.21520 0.22190 0.22345 0.22780 0.23010 0.23643 0.23930 0.24425 0.24944 0.25366 0.25637 0.25972 0.26701 0.27048 0.27484 0.27676 0.27995 0.28182 0.28373 0.28604 0.29569 0.29798 0.30320 0.30939 0.32341 0.32864 0.33604 0.33762 0.33949 0.35261 0.35357 0.35945 0.36570 0.36772 0.37014 0.37373 0.37567 0.38010 0.38651 0.39384 0.39793 0.40471 0.40595 0.41390 0.41451 0.41902 0.42561 0.43466 0.44011 0.44170 0.44898 0.46313 0.46581 0.47100 0.47468 0.48113 0.48619 0.48901 0.50504 0.50882 0.51501 0.51778 0.52855 0.53812 0.54560 0.55447 0.56617 0.57077 0.57907 0.58193 0.59328 0.59784 0.60919 0.61540 0.62807 0.63362 0.64156 0.64279 0.65082 0.66010 0.67291 0.68960 0.69345 0.70031 0.70627 0.72210 0.74496 0.76167 0.77224 0.77689 0.78025 0.79982 0.81636 0.82194 0.83985 0.85144 0.85840 0.87473 0.87799 0.88044 0.88993 0.90579 0.91494 0.91987 0.92622 0.94454 0.95319 0.96335 0.97418 0.98842 0.99698 1.00613 1.01398 1.02603 1.03265 1.03798 1.04126 1.04794 1.05546 1.06164 1.06611 1.07824 1.08033 1.09337 1.09806 1.10784 1.11305 1.11778 1.12342 1.13449 1.13681 1.16200 1.16375 1.18147 1.18971 1.21917 1.24194 1.25660 1.26946 1.27959 1.29854 1.31275 1.34397 1.36774 1.42018 1.43285 1.45822 1.48243 1.54090 1.61310 1.66474 1.67526 1.73645 1.76106 5.12550 5.14511 5.30310 7.55552 22.32034 22.35129 22.36604 22.42524 22.51256 22.54533 22.56596 22.58120 22.59604 22.60328 22.60903 22.62410 22.63797 22.65580 22.68127 22.69091 22.71311 22.72103 22.73803 22.74170 22.80191 22.81987 31.53350 41.51382 41.52200 41.52918 41.54123 191.83499 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 51 52 53 S O O O O N 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 H H H H H H H 0.173203 -0.279465 -0.290356 -0.213226 -0.200827 -0.303357 -0.327319 -0.237343 -0.437735 0.378676 0.546029 -0.572039 0.334014 -0.443138 -0.491688 -0.426549 -0.525677 -0.033479 -0.558018 0.251910 0.228294 -0.484246 -0.343691 -0.690585 0.248167 0.254836 -0.742965 -0.746951 0.256947 0.237145 0.194295 0.240156 0.225241 0.225496 0.260088 0.204274 0.232067 0.304249 0.289335 0.256234 0.230431 0.208450 0.203640 0.216504 0.213723 0.209421 0.219897 0.250714 0.247407 0.258536 0.249548 0.247380 0.252348 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 28 S O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.173203 -0.279465 -0.290356 -0.213226 -0.200827 -0.043269 -0.070372 -0.000198 -0.003284 0.378676 0.546029 -0.121302 0.334014 -0.443138 -0.055347 -0.122300 -0.236342 -0.033479 -0.301784 0.251910 0.228294 -0.045365 0.076453 -0.047543 0.248167 0.254836 0.013692 0.002326 0.00000 6.17689139e-01 -8.31212443e-02 7.66372493e-01 3.30752931e+02 1.76838262e+01 2.95807638e+02 3.82725883e+00 -8.40531742e+00 1.94243987e+02 -11.4055 -3.0695 -0.0012 -0.0005 0.0010 4.4603 20.9907 24.3588 36.1103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9755 24.3099 36.0710 41.3481 43.7453 48.2661 56.5507 62.2319 73.9794 79.4223 81.3233 89.9848 93.9331 108.4496 133.4606 169.7848 186.0601 197.6384 221.4162 228.0750 241.8853 246.3702 247.4731 270.2800 278.2940 294.9875 303.6523 331.6410 353.8814 373.6354 377.3003 395.4270 439.7204 453.1460 470.0676 477.2955 495.5759 519.6300 540.1140 548.6715 555.8076 563.7655 576.1739 587.1913 608.9250 621.5486 639.9676 653.9335 662.9424 700.0773 713.6659 733.4694 741.4473 770.5853 773.1676 804.8354 824.1135 845.2070 861.7459 870.7369 879.5904 892.9127 893.8881 911.0121 920.4222 936.4413 959.9659 983.8217 991.7154 998.3789 1006.8382 1038.6930 1040.4680 1040.6694 1057.7102 1069.0006 1073.4942 1090.5505 1095.5152 1130.3744 1141.4815 1148.7764 1158.2004 1170.0305 1175.3460 1179.1273 1192.7089 1199.7509 1203.9054 1216.4067 1233.3449 1239.2084 1250.8120 1265.2159 1274.8891 1286.6117 1286.7844 1292.7185 1310.6252 1329.9769 1336.8167 1348.2412 1363.5634 1381.5708 1382.8884 1384.2326 1385.7441 1389.4549 1401.3458 1450.1264 1451.1800 1452.2016 1453.6599 1454.0985 1456.8063 1458.5095 1469.3537 1472.4079 1476.7548 1476.9906 1485.3288 1495.3544 1542.4452 1588.9152 1591.9500 1615.6936 1670.6243 1690.1658 2846.4283 2955.6225 2963.9274 2968.6232 2973.0390 2984.9015 2987.0311 2989.6903 2994.6431 3009.4380 3010.1981 3018.8240 3020.7191 3043.0529 3050.8599 3072.4288 3073.9464 3098.0328 3098.3064 3142.7667 3145.1499 3146.0395 3158.8683 3163.3846 3462.6496 4.3005 4.9863 4.4919 2.1448 7.4523 2.3109 2.9864 2.6889 2.0566 4.0847 1.9214 1.5278 3.3448 4.4899 5.2373 3.2403 3.2227 4.3737 4.3880 1.2015 2.9188 3.2870 4.0853 6.7757 3.1824 3.6713 4.3507 4.8019 3.4817 4.3067 3.4734 4.7588 3.6715 3.7207 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