Gaussian 09 GINC-KIMIK2025 CBGUSER 000219096 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:19,13,14,12,16,17,20,22,6,7,8,18,11,10,15,21,9,5,3,4,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,12.3,15.3,16.3,17.3/rA:51ONCCCCCCC3CCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s5;s4;;s2s10;s4;s3;s3;s8s9;s10;s10s16;s9;s12;s15;s1s18;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4702.inp" -scrdir="/scratch/" chk=000219096.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 000219096 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 21 51 5 7 11 4 5 13 14 6 9 12 8 23 7 24 25 26 27 15 28 29 15 18 11 16 17 30 31 32 19 33 34 35 36 37 38 39 40 20 17 41 42 43 44 21 45 46 47 48 22 49 22 50 1.3785 0.9864 1.4964 1.4963 1.4998 1.571 1.5677 1.5392 1.54 1.5605 1.5275 1.5539 1.5472 1.1219 1.5346 1.1057 1.1077 1.1129 1.1123 1.5034 1.109 1.1107 1.4113 1.404 1.5197 1.5206 1.5211 1.0994 1.1118 1.114 1.5253 1.1107 1.1096 1.0944 1.0991 1.0945 1.0937 1.0997 1.0954 1.4067 1.5166 1.0871 1.0867 1.0868 1.0869 1.3985 1.0863 1.1004 1.0967 1.0951 1.3915 1.0904 1.4021 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 21 5 5 7 4 4 4 5 5 13 3 3 3 6 6 9 2 2 2 3 3 8 4 4 4 7 7 24 2 2 2 6 6 26 5 5 5 15 15 28 4 4 15 11 11 11 16 17 2 2 2 10 10 31 4 4 4 19 19 33 3 3 3 35 35 36 3 3 3 38 38 39 8 8 9 10 10 17 17 41 10 10 16 16 43 9 9 21 12 12 12 46 46 47 15 15 22 1 1 18 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 51 7 11 11 5 13 14 13 14 14 6 9 12 9 12 12 3 8 23 8 23 23 7 24 25 24 25 25 6 26 27 26 27 27 15 28 29 28 29 29 15 18 18 16 17 30 30 30 10 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 9 20 20 41 42 41 42 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 22 49 49 18 22 22 21 50 50 111.9551 112.5956 112.0264 111.3048 107.1029 111.7865 112.4786 109.318 108.404 107.6761 108.331 110.653 112.287 106.0585 106.436 112.6955 109.37 114.8957 106.0931 110.1738 107.9888 108.0289 113.0265 109.8222 109.1593 108.9764 109.2321 106.4079 110.0472 107.6688 112.7259 109.4033 110.1279 106.7433 114.7579 109.5507 108.6912 109.4667 108.7695 105.1613 121.0371 119.9315 118.9095 119.0251 120.5362 112.2469 118.1927 117.8019 109.0483 113.1317 108.55 111.018 108.3556 106.5819 116.6188 108.2922 108.6439 108.8055 108.5732 105.328 111.2377 111.4163 111.6429 106.5064 107.7899 108.0172 111.5721 110.9374 112.3203 107.1819 107.8445 106.7128 122.558 117.3523 120.0897 119.3948 120.0091 119.5908 119.4077 110.4043 119.9646 119.4275 119.3894 119.5519 110.4593 119.5022 120.3944 120.1034 111.4205 112.2671 111.0029 106.8314 107.4184 107.6507 121.5011 119.5447 118.9538 122.2777 115.3123 122.4099 117.55 122.2387 120.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 51 51 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 13 13 13 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 2 2 2 3 3 3 23 23 23 4 4 4 24 24 24 25 25 25 5 5 28 28 29 29 4 4 18 18 4 4 15 15 16 16 16 17 17 17 30 30 30 11 11 30 30 11 11 30 30 4 4 4 33 33 33 34 34 34 8 8 9 9 41 41 42 42 9 9 45 45 15 15 49 49 1 1 18 18 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 18 22 3 8 23 3 8 23 6 26 27 6 26 27 10 31 32 10 31 32 6 9 12 6 9 12 6 9 12 2 8 23 2 8 23 2 8 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 7 24 25 7 24 25 7 24 25 15 18 15 18 15 18 19 33 34 19 33 34 19 33 34 15 28 29 15 28 29 15 28 29 2 26 27 2 26 27 2 26 27 9 20 9 20 9 20 8 20 8 20 21 45 21 45 2 31 32 2 31 32 2 31 32 41 42 41 42 43 44 43 44 46 47 48 46 47 48 46 47 48 22 49 22 49 43 44 43 44 1 22 1 22 21 50 21 50 20 50 20 50 0.2138 -179.9125 62.3628 -62.1209 178.6034 -171.2749 64.2414 -55.0343 -56.2049 -175.3738 67.1608 177.0463 57.8773 -59.5881 159.5604 -76.3764 41.7029 -73.3797 50.6835 168.7628 58.9912 -56.8772 176.2449 -60.7265 -176.5948 56.5272 177.9907 62.1223 -64.7557 -62.7802 64.417 -177.8099 58.5085 -174.2943 -56.5212 175.6207 -57.1822 60.591 -176.2207 65.1028 -55.766 65.3731 -53.3035 -174.1722 -52.1976 -170.8741 68.2571 -168.1337 72.4347 -46.9007 -49.8977 -169.3293 71.3352 68.2636 -51.1681 -170.5035 -56.0586 -177.9821 65.7154 62.7588 -59.1647 -175.4672 -177.0079 61.0685 -55.2339 26.9019 -157.1552 -90.3726 85.5703 153.5535 -30.5036 71.4883 -51.5661 -165.48 -170.1335 66.812 -47.1018 -54.2856 -177.34 68.7461 83.8653 -39.7224 -154.124 -40.1943 -163.782 81.8164 -157.9427 78.4696 -35.932 53.2885 171.3924 -71.5822 175.6858 -66.2104 50.8151 -68.4445 49.6594 166.6849 8.5484 -171.477 132.1809 -47.8445 -113.4198 66.5548 -1.8056 178.2205 -177.7891 2.2369 -178.0825 1.8771 -2.0534 177.9061 176.0324 50.7303 -65.9877 105.9262 -19.3758 -136.0938 -39.8011 -165.1032 78.1788 140.2832 -1.6673 -1.7803 -143.7307 -0.7963 -142.8381 143.1013 1.0595 -73.7896 45.9951 166.5367 48.9988 168.7835 -70.6749 163.1421 -77.0732 43.4684 179.0099 -0.7715 -1.0148 179.2038 -141.3488 -0.0428 -0.0596 141.2464 -179.4738 0.6614 0.5665 -179.2983 -0.3949 179.9278 179.3878 -0.2895 -179.297 0.3872 0.5765 -179.7393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 16521 LenP2D= 52686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.67D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00248 0.00337 0.00393 0.00454 0.00488 0.00546 0.00696 0.00903 0.01288 0.01349 0.01585 0.01756 0.01976 0.01987 0.02054 0.02064 0.02085 0.02102 0.02110 0.02141 0.02145 0.02385 0.02849 0.02914 0.02947 0.03275 0.03349 0.03616 0.03746 0.04047 0.04242 0.04396 0.04499 0.04656 0.04690 0.04892 0.05221 0.05235 0.05329 0.05415 0.05439 0.05474 0.05605 0.05627 0.05654 0.05662 0.05864 0.07147 0.07335 0.07725 0.08335 0.08457 0.08790 0.08950 0.09307 0.09522 0.09721 0.09941 0.10079 0.10367 0.10422 0.10961 0.11524 0.12830 0.13207 0.14533 0.14882 0.15563 0.15769 0.15926 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16045 0.16099 0.16211 0.16373 0.16471 0.16999 0.17260 0.19237 0.21436 0.22119 0.22443 0.22496 0.23505 0.24236 0.24739 0.24990 0.25518 0.25765 0.26337 0.26949 0.27506 0.27589 0.27657 0.28559 0.28902 0.29202 0.29954 0.30240 0.30483 0.31010 0.31240 0.31484 0.31907 0.32177 0.32240 0.32366 0.32392 0.32520 0.32535 0.32674 0.32770 0.32831 0.32971 0.33066 0.33684 0.33788 0.33898 0.33971 0.34222 0.34278 0.34293 0.34332 0.34374 0.34720 0.34838 0.35158 0.35165 0.35192 0.35207 0.35269 0.35706 0.39269 0.41574 0.43798 0.45264 0.45525 0.46685 0.48220 0.50190 RFO step: Lambda=-1.14957046D-07. 1 2 0.00129497 0.00000098 0.00000075 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A103 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.66600 1.86971 2.81567 2.79561 2.79481 3.00816 2.95990 2.93159 2.94238 2.98184 2.92734 2.96138 2.94460 2.09667 2.90605 2.09311 2.09070 2.08687 2.11386 2.88201 2.09453 2.09583 2.69358 2.68379 2.88296 2.90214 2.90828 2.07161 2.12266 2.09485 2.92386 2.09175 2.09648 2.09254 2.08174 2.08839 2.09324 2.08266 2.08488 2.68127 2.90368 2.06668 2.07004 2.06977 2.06760 2.66679 2.07275 2.08317 2.08662 2.09107 2.65726 2.07379 2.66753 2.06677 1.92970 1.97869 1.99365 1.99149 1.85964 1.96953 1.97495 1.89644 1.88530 1.87524 1.88620 1.91915 1.99214 1.85512 1.83514 1.96721 1.93558 2.00038 1.84631 1.92435 1.87035 1.87988 1.99404 1.89275 1.89466 1.90076 1.90635 1.87148 1.92620 1.89055 1.95287 1.90740 1.92039 1.86476 1.99974 1.90840 1.89351 1.91468 1.89900 1.84175 2.10963 2.10435 2.06483 2.08116 2.11625 1.97746 2.03710 2.03290 1.96928 1.96911 1.87216 1.88860 1.89966 1.86095 2.08399 1.88013 1.86863 1.90160 1.89002 1.82211 1.90455 1.95111 1.95372 1.87087 1.87049 1.90948 1.91438 1.93880 1.96844 1.86750 1.88821 1.88301 2.12861 2.07259 2.08187 2.06688 2.05451 2.06750 2.05285 1.99261 2.05289 2.06923 2.05117 2.06457 1.99632 2.11914 2.08963 2.07440 1.96017 1.95107 1.91970 1.87818 1.86934 1.88175 2.13398 2.07236 2.07684 2.13985 2.04078 2.10255 2.06392 2.13209 2.08717 0.00955 -3.13329 1.08636 -1.10637 3.10854 -2.87510 1.21535 -0.85292 -0.94918 -3.03666 1.19549 3.01124 0.92376 -1.12727 2.77180 -1.36420 0.67992 -1.19573 0.95146 2.99558 0.99538 -1.02258 3.03005 -1.08446 -3.10242 0.95021 3.06465 1.04668 -1.18387 -1.08642 1.14823 -3.09366 1.04042 -3.00811 -0.96682 3.06966 -0.97887 1.06242 -3.09820 1.11861 -1.03070 1.12661 -0.93977 -3.08908 -0.90910 -2.97547 1.15840 -2.81891 1.40334 -0.71314 -0.76458 -2.82551 1.34119 1.27842 -0.78251 -2.89900 -0.94574 -3.06911 1.18623 1.11371 -1.00966 -3.03751 -3.07988 1.07994 -0.94791 0.52368 -2.71989 -1.51383 1.52579 2.76796 -0.47561 1.19665 -0.98250 -2.93359 -3.02250 1.08152 -0.86957 -1.00906 3.09497 1.14387 1.46323 -0.69409 -2.69447 -0.73535 -2.89267 1.39014 -2.77072 1.35515 -0.64522 0.89699 2.97425 -1.26654 3.01594 -1.18998 0.85241 -1.22857 0.84870 2.89109 0.20184 -2.95577 2.35579 -0.80182 -1.92065 1.20492 -0.10272 3.05497 3.13859 0.01310 -3.05565 0.08148 -0.01346 3.12367 2.92103 0.72964 -1.28619 1.68786 -0.50353 -2.51936 -0.86056 -3.05194 1.21541 2.45060 -0.06468 -0.02981 -2.54510 0.01005 -2.51388 2.54079 0.01685 -1.33445 0.77878 2.86862 0.83437 2.94761 -1.24574 2.80627 -1.36368 0.72616 -3.13118 0.01538 -0.00517 3.14139 -2.51613 -0.00273 -0.00256 2.51084 -3.13736 0.00552 0.00865 -3.13165 -0.00292 -3.13988 3.13369 -0.00327 -3.13758 -0.00050 0.00280 3.13988 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00009 -0.00004 -0.00008 -0.00002 -0.00008 0.00016 -0.00012 -0.00008 0.00006 0.00006 0.00013 -0.00008 0.00000 0.00009 -0.00015 0.00000 -0.00008 0.00020 -0.00031 0.00004 0.00011 0.00005 0.00008 -0.00012 0.00003 0.00009 0.00003 0.00019 -0.00010 -0.00028 -0.00029 -0.00022 0.00029 -0.00005 0.00027 0.00005 -0.00006 -0.00003 -0.00009 0.00007 0.00009 0.00002 0.00004 -0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00006 -0.00012 0.00010 0.00017 0.00006 -0.00014 -0.00004 0.00008 -0.00004 0.00004 0.00026 0.00008 0.00016 -0.00033 -0.00007 0.00018 0.00009 0.00030 -0.00032 0.00001 -0.00001 -0.00001 0.00008 -0.00014 -0.00002 0.00007 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00003 0.00004 -0.00007 0.00006 -0.00003 -0.00003 0.00014 0.00008 -0.00024 -0.00022 -0.00031 -0.00039 -0.00037 -0.00047 0.00024 0.00010 0.00015 0.00012 -0.00003 0.00003 0.00139 0.00092 0.00104 0.00148 0.00101 0.00113 0.00018 0.00021 0.00040 0.00031 0.00034 0.00053 0.00046 0.00049 0.00069 0.00002 0.00008 -0.00001 0.00009 0.00015 0.00006 0.00004 0.00010 0.00001 0.00055 0.00051 0.00055 0.00054 0.00050 0.00054 0.00035 0.00031 0.00035 -0.00105 -0.00114 -0.00095 -0.00091 -0.00101 -0.00081 -0.00102 -0.00112 -0.00093 0.00002 0.00006 -0.00004 -0.00003 0.00002 -0.00008 -0.00013 -0.00008 -0.00018 0.00013 0.00003 0.00014 0.00005 0.00004 -0.00005 0.00052 0.00050 0.00053 0.00066 0.00063 0.00067 0.00066 0.00064 0.00067 -0.00061 -0.00076 -0.00075 -0.00056 -0.00072 -0.00071 -0.00044 -0.00059 -0.00059 -0.00021 -0.00017 -0.00021 -0.00012 -0.00008 -0.00011 -0.00006 -0.00002 -0.00005 0.00091 0.00061 0.00115 0.00085 0.00128 0.00098 -0.00070 -0.00040 -0.00060 -0.00030 0.00027 0.00029 0.00019 0.00020 -0.00039 0.00014 -0.00003 -0.00035 0.00018 0.00001 -0.00015 0.00039 0.00021 -0.00005 0.00012 -0.00041 -0.00023 -0.00008 0.00038 -0.00014 0.00033 -0.00272 -0.00268 -0.00277 -0.00274 -0.00270 -0.00279 -0.00264 -0.00260 -0.00268 0.00045 0.00040 0.00016 0.00011 -0.00008 -0.00008 -0.00036 -0.00036 0.00002 0.00007 0.00000 0.00006 0.00010 0.00000 0.00016 0.00005 -0.00016 -0.00006 -0.00022 -0.00012 2.66589 1.86972 2.81557 2.79548 2.79479 3.00810 2.95992 2.93149 2.94220 2.98174 2.92730 2.96136 2.94451 2.09671 2.90611 2.09316 2.09064 2.08692 2.11385 2.88188 2.09451 2.09586 2.69356 2.68376 2.88294 2.90215 2.90825 2.07163 2.12266 2.09480 2.92389 2.09168 2.09647 2.09256 2.08175 2.08838 2.09326 2.08264 2.08486 2.68122 2.90349 2.06670 2.07006 2.06981 2.06760 2.66675 2.07275 2.08325 2.08660 2.09108 2.65718 2.07378 2.66753 2.06678 1.92978 1.97884 1.99386 1.99114 1.85968 1.96965 1.97478 1.89625 1.88559 1.87515 1.88620 1.91912 1.99219 1.85510 1.83530 1.96706 1.93551 2.00049 1.84640 1.92432 1.87027 1.87985 1.99396 1.89291 1.89454 1.90068 1.90642 1.87154 1.92633 1.89047 1.95288 1.90749 1.92025 1.86476 1.99966 1.90860 1.89320 1.91472 1.89911 1.84179 2.10972 2.10423 2.06486 2.08125 2.11628 1.97765 2.03700 2.03261 1.96899 1.96889 1.87245 1.88854 1.89993 1.86100 2.08393 1.88010 1.86854 1.90167 1.89011 1.82213 1.90460 1.95107 1.95375 1.87090 1.87045 1.90945 1.91433 1.93868 1.96854 1.86767 1.88827 1.88287 2.12857 2.07267 2.08184 2.06692 2.05477 2.06758 2.05301 1.99228 2.05282 2.06942 2.05126 2.06487 1.99599 2.11916 2.08962 2.07440 1.96024 1.95093 1.91968 1.87825 1.86935 1.88177 2.13398 2.07239 2.07681 2.13988 2.04082 2.10248 2.06398 2.13207 2.08713 0.00969 -3.13320 1.08612 -1.10659 3.10823 -2.87549 1.21498 -0.85339 -0.94894 -3.03657 1.19564 3.01136 0.92373 -1.12725 2.77319 -1.36328 0.68096 -1.19425 0.95247 2.99671 0.99556 -1.02237 3.03046 -1.08415 -3.10208 0.95075 3.06511 1.04717 -1.18318 -1.08640 1.14831 -3.09367 1.04051 -3.00796 -0.96676 3.06970 -0.97877 1.06243 -3.09765 1.11911 -1.03015 1.12715 -0.93927 -3.08854 -0.90875 -2.97516 1.15875 -2.81995 1.40220 -0.71409 -0.76548 -2.82652 1.34038 1.27740 -0.78364 -2.89992 -0.94573 -3.06905 1.18619 1.11368 -1.00964 -3.03759 -3.08001 1.07986 -0.94809 0.52381 -2.71985 -1.51369 1.52584 2.76800 -0.47566 1.19718 -0.98201 -2.93307 -3.02184 1.08216 -0.86890 -1.00840 3.09560 1.14454 1.46262 -0.69484 -2.69522 -0.73592 -2.89338 1.38943 -2.77116 1.35456 -0.64581 0.89677 2.97408 -1.26674 3.01582 -1.19006 0.85230 -1.22863 0.84868 2.89104 0.20275 -2.95516 2.35694 -0.80098 -1.91937 1.20591 -0.10342 3.05458 3.13799 0.01280 -3.05538 0.08177 -0.01328 3.12387 2.92064 0.72979 -1.28621 1.68750 -0.50335 -2.51935 -0.86071 -3.05156 1.21563 2.45055 -0.06456 -0.03022 -2.54533 0.00996 -2.51350 2.54065 0.01718 -1.33717 0.77610 2.86586 0.83163 2.94490 -1.24853 2.80363 -1.36628 0.72347 -3.13073 0.01578 -0.00501 3.14150 -2.51622 -0.00281 -0.00292 2.51048 -3.13735 0.00559 0.00866 -3.13159 -0.00282 -3.13989 3.13384 -0.00322 -3.13774 -0.00056 0.00258 3.13976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.007078 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.955935e-07 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 21 51 5 7 11 4 5 13 14 6 9 12 8 23 7 24 25 26 27 15 28 29 15 18 11 16 17 30 31 32 19 33 34 35 36 37 38 39 40 20 17 41 42 43 44 21 45 46 47 48 22 49 22 50 1.4108 0.9894 1.49 1.4794 1.479 1.5919 1.5663 1.5513 1.557 1.5779 1.5491 1.5671 1.5582 1.1095 1.5378 1.1076 1.1063 1.1043 1.1186 1.5251 1.1084 1.1091 1.4254 1.4202 1.5256 1.5357 1.539 1.0962 1.1233 1.1085 1.5472 1.1069 1.1094 1.1073 1.1016 1.1051 1.1077 1.1021 1.1033 1.4189 1.5366 1.0936 1.0954 1.0953 1.0941 1.4112 1.0969 1.1024 1.1042 1.1065 1.4062 1.0974 1.4116 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 21 5 5 7 4 4 4 5 5 13 3 3 3 6 6 9 2 2 2 3 3 8 4 4 4 7 7 24 2 2 2 6 6 26 5 5 5 15 15 28 4 4 15 11 11 11 16 17 2 2 2 10 10 31 4 4 4 19 19 33 3 3 3 35 35 36 3 3 3 38 38 39 8 8 9 10 10 17 17 41 10 10 16 16 43 9 9 21 12 12 12 46 46 47 15 15 22 1 1 18 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 51 7 11 11 5 13 14 13 14 14 6 9 12 9 12 12 3 8 23 8 23 23 7 24 25 24 25 25 6 26 27 26 27 27 15 28 29 28 29 29 15 18 18 16 17 30 30 30 10 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 9 20 20 41 42 41 42 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 22 49 49 18 22 22 21 50 50 110.5638 113.3706 114.2276 114.1038 106.5495 112.8455 113.1562 108.6579 108.0197 107.4433 108.0711 109.9592 114.1413 106.2905 105.1459 112.7128 110.9008 114.6134 105.7859 110.2572 107.1629 107.7089 114.25 108.4467 108.5558 108.9057 109.2259 107.228 110.363 108.3205 111.8915 109.2857 110.0305 106.843 114.5767 109.3432 108.49 109.7033 108.8048 105.5244 120.8731 120.5706 118.3061 119.2415 121.2524 113.2998 116.7174 116.4764 112.8316 112.8218 107.2667 108.2085 108.8423 106.6246 119.404 107.7234 107.0647 108.9538 108.2899 104.3992 109.1229 111.7901 111.9399 107.1931 107.171 109.4051 109.6861 111.0849 112.7832 107.0 108.1866 107.8884 121.9605 118.7508 119.2824 118.4237 117.7149 118.4593 117.6197 114.1681 117.6219 118.5584 117.5236 118.2911 114.3804 121.4179 119.7271 118.8545 112.3093 111.788 109.9905 107.6119 107.1055 107.8166 122.2678 118.7375 118.9941 122.6047 116.928 120.4673 118.2539 122.1598 119.5858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 51 51 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 13 13 13 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 2 2 2 3 3 3 23 23 23 4 4 4 24 24 24 25 25 25 5 5 28 28 29 29 4 4 18 18 4 4 15 15 16 16 16 17 17 17 30 30 30 11 11 30 30 11 11 30 30 4 4 4 33 33 33 34 34 34 8 8 9 9 41 41 42 42 9 9 45 45 15 15 49 49 1 1 18 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 18 22 3 8 23 3 8 23 6 26 27 6 26 27 10 31 32 10 31 32 6 9 12 6 9 12 6 9 12 2 8 23 2 8 23 2 8 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 7 24 25 7 24 25 7 24 25 15 18 15 18 15 18 19 33 34 19 33 34 19 33 34 15 28 29 15 28 29 15 28 29 2 26 27 2 26 27 2 26 27 9 20 9 20 9 20 8 20 8 20 21 45 21 45 2 31 32 2 31 32 2 31 32 41 42 41 42 43 44 43 44 46 47 48 46 47 48 46 47 48 22 49 22 49 43 44 43 44 1 22 1 22 21 50 21 50 20 50 20 0.5474 -179.524 62.2437 -63.3906 178.1062 -164.7313 69.6344 -48.8688 -54.3839 -173.988 68.4964 172.5316 52.9275 -64.588 158.8123 -78.163 38.9564 -68.5102 54.5145 171.6339 57.0312 -58.5897 173.6092 -62.1348 -177.7556 54.4432 175.5913 59.9705 -67.8307 -62.2473 65.7889 -177.2536 59.6117 -172.3521 -55.3946 175.8784 -56.0853 60.8722 -177.5137 64.0915 -59.0548 64.5498 -53.8449 -176.9912 -52.0873 -170.4821 66.3716 -161.5114 80.4057 -40.86 -43.807 -161.8899 76.8445 73.2481 -44.8348 -166.1004 -54.1871 -175.847 67.9657 63.8106 -57.8493 -174.0366 -176.4641 61.876 -54.3113 30.0047 -155.8381 -86.7361 87.4211 158.5925 -27.2503 68.5631 -56.2933 -168.0826 -173.1767 61.9668 -49.8225 -57.8151 177.3285 65.5392 83.8366 -39.7683 -154.3815 -42.1327 -165.7376 79.6492 -158.7505 77.6446 -36.9686 51.3935 170.4122 -72.5672 172.8005 -68.1808 48.8398 -70.3919 48.6268 165.6473 11.5647 -169.3531 134.9768 -45.9411 -110.0451 69.037 -5.8855 175.0371 179.8279 0.7506 -175.0759 4.6685 -0.7714 178.973 167.3625 41.8055 -73.6931 96.707 -28.85 -144.3486 -49.3064 -174.8634 69.638 140.4092 -3.7061 -1.7082 -145.8235 0.5758 -144.035 145.5764 0.9656 -76.4583 44.621 164.3601 47.8061 168.8854 -71.3755 160.7875 -78.1332 41.6058 -179.4033 0.8814 -0.2961 179.9886 -144.1639 -0.1565 -0.1469 143.8605 -179.7576 0.3162 0.4958 -179.4303 -0.1675 -179.902 179.5471 -0.1874 -179.7699 -0.0284 0.1603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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-0.00020 -0.00999 0.00211 -0.00357 0.00546 -0.00144 -0.03238 0.00040 -0.00005 -0.00126 0.00003 -0.00001 0.00051 0.00005 0.00014 0.00075 0.00002 -0.00002 -0.00105 0.00000 0.00068 0.00003 0.00000 0.00026 0.00020 0.00014 0.00011 0.00003 0.00015 0.01063 -0.00165 -0.00372 -0.00290 0.00527 0.00247 -0.01765 0.00513 0.00566 0.02169 0.01560 0.02298 -0.01541 -0.05893 0.01968 -0.01604 0.04408 -0.00464 0.01254 -0.02936 -0.08124 0.00353 -0.01746 -0.02000 -0.00490 -0.03535 0.00549 -0.03670 -0.00611 0.01803 0.02123 -0.00914 -0.01822 -0.00014 -0.01317 0.02551 0.00987 -0.03731 -0.01291 -0.00234 0.00169 0.02952 0.02897 0.03618 -0.05018 0.04485 0.00936 0.06370 0.04445 -0.01258 -0.00855 0.01767 0.01349 -0.02864 0.00342 0.00291 -0.00511 0.00323 -0.00038 0.00085 0.00576 -0.01246 1.27324 0.01249 0.14954 -0.00211 0.06633 0.00136 -0.08496 0.09293 -0.03512 -0.03902 -0.05495 0.10676 0.08854 0.05349 -0.32108 0.11713 0.05092 -0.04607 0.01446 -0.02632 -0.13773 -0.12482 -0.06203 -0.22369 0.26791 -0.12681 0.43457 0.04266 -0.33835 -0.15593 -0.24223 0.05066 -0.38502 0.50039 -0.11634 -0.32024 0.57845 0.28964 -0.15542 -0.03908 0.12475 0.02314 -0.29918 -0.13733 -0.14225 -0.05427 0.20507 -0.08756 -0.19057 0.04148 -0.04652 0.00086 0.05119 -0.03710 -0.05182 -0.10804 -0.07309 -0.13746 -0.02495 0.14757 0.09496 -0.07908 -0.22591 -0.06843 -0.01660 -0.24849 0.14526 -0.05555 0.08842 -0.20241 -0.21536 0.13034 0.15782 -0.17654 0.04604 0.00695 0.02223 0.25506 0.05347 0.02340 -0.04636 0.22436 -0.02955 -0.07963 -0.02009 0.10804 -0.06102 0.02783 0.21960 0.12787 -0.07571 -0.29140 -0.12477 -0.02889 -0.04635 0.15192 0.15371 0.02497 -0.02194 -0.00653 -0.00066 -0.04753 0.20944 -0.10111 -0.23182 0.04463 -0.08501 -0.29640 -0.15454 0.25806 -0.24963 0.05759 -0.45572 0.14287 0.00711 -0.36404 1.28168 0.52628 0.74193 -0.69065 -0.49516 0.55169 0.20902 -0.04894 -0.10336 -0.17963 -0.60789 -0.18419 -0.06206 -0.09214 0.59076 0.07670 -0.31761 0.30624 0.18013 -0.14169 -0.02992 -0.13614 -0.07283 -0.00572 -0.31408 0.01407 0.22301 0.14470 -0.00161 -0.05426 -0.24258 0.17368 0.13773 -0.16036 0.32012 0.07406 0.08074 -0.14730 0.05519 0.02836 -0.02988 0.04021 -0.12991 0.01208 0.09881 0.11811 0.24610 -0.15363 -0.15406 0.10870 -0.01079 -0.03739 -0.02711 0.03004 0.03463 0.36330 0.01036 -0.00885 0.04445 0.04271 -0.01826 -0.01221 -0.02662 0.00100 -0.00362 0.00651 -0.01628 -0.00529 0.00249 -0.02041 0.01953 0.01881 0.04621 -0.01284 -0.00110 -0.01272 0.00307 -0.00317 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 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 1 -0.4445 0.8593 -0.7100 1.2000 -136.5907 -138.9126 -126.8205 6.1247 -7.6824 -2.5109 -2.4828 -4.8046 7.2874 6.1247 -7.6824 -2.5109 11.0650 -20.8513 -11.0299 -6.4886 15.4023 -36.4918 18.1766 -17.7844 12.2839 -0.0326 -5852.7959 -2526.0399 -1104.3514 -54.5722 -158.6852 -63.1648 -33.8918 -48.2505 27.8949 -1524.0316 -1057.5623 -582.6723 -11.2683 13.7917 -63.0772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:19,13,14,12,16,17,20,22,6,7,8,18,11,10,15,21,9,5,3,4,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,12.3,15.3,16.3,17.3/rA:51ONCCCCCCC3CCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s5;s4;;s2s10;s4;s3;s3;s8s9;s10;s10s16;s9;s12;s15;s1s18;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245143 0.1988251 0.1664811 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= 267 268 269 270 271 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 16468 LenP2D= 52370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.80D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 268 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -907.732865725012 -907.875187294518 -0.142321569506 -908.177614507134 -0.302427212616 -908.182062524124 -0.004448016990 -908.199497802971 -0.017435278847 -908.200473889394 -0.000976086423 -908.200526710560 -0.000052821166 -908.200536104968 -0.000009394408 -908.200940237572 -0.000404132605 -908.200941506598 -0.000001269026 -908.200941275126 0.000000231473 -908.200942379432 -0.000001104307 -908.200942398484 -0.000000019052 -908.200942399463 -0.000000000978 -908.200942399625 -0.000000000163 -908.200942399689 -0.000000000063 -908.200942399709 -0.000000000021 -908.200942400 17 9.041284725193e+02 -6.036557597111e+03 2.261452088634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74864307e-01 3.38056321e-01 -2.79334148e-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 8 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 1 1 1 1 0.020596547 -0.009671922 -0.011753568 0.000395543 -0.013901186 0.006952628 -0.006588214 -0.000157065 0.006265438 -0.001915243 0.001945098 -0.005714332 -0.002822260 0.007800425 -0.000016554 -0.006336096 0.000612351 -0.004826837 -0.008672770 0.005048660 -0.004003263 -0.006746605 0.002897981 0.008448713 -0.002329055 0.005561853 0.001804716 0.004042056 0.002765044 0.004149057 -0.000271048 0.015995186 -0.001819368 -0.001921528 0.000773446 -0.005560539 -0.005559756 -0.002390801 -0.005900353 0.005526717 0.001866034 0.000420729 -0.002039696 -0.001470531 0.002220436 -0.012359590 -0.000907335 0.004212190 0.000360898 -0.005908721 -0.013397128 -0.000621027 -0.003725881 0.003637375 0.005895790 0.006568995 0.004553705 -0.000137743 -0.003323331 0.002615793 -0.000243673 -0.001545575 0.000045118 -0.000721660 -0.000643609 0.002235582 0.003713934 -0.002516315 -0.006212682 0.001884763 -0.001068992 0.000247790 0.000345449 -0.000669197 0.000367856 0.003260396 0.000791170 0.003633917 0.000465906 -0.002044103 0.002190675 -0.000090445 0.000826377 0.000306441 -0.001011592 0.000289850 -0.000357459 -0.000970909 -0.002769126 0.000957898 0.000228285 -0.004254087 -0.001231987 0.003642638 0.000862772 -0.002735661 0.002064926 -0.004111053 -0.001954920 -0.001558029 -0.000082501 -0.000253465 -0.001863067 0.002691800 0.007323972 -0.001901352 -0.000794242 -0.000441697 0.003085778 0.005853248 -0.000451442 -0.006793119 0.001392672 0.005812890 -0.003746459 0.001469051 0.003532158 0.004053105 -0.003530066 0.001866517 -0.003748833 0.003807947 -0.004394759 0.005426166 -0.004198063 0.005086772 0.005295517 -0.003825663 0.005306626 -0.004752101 0.003923556 -0.004100186 0.002971497 0.002804519 -0.004977086 0.004353778 0.001373664 -0.003216856 0.002277811 -0.003482734 0.001567219 0.004638869 0.003325657 -0.004868448 -0.002702824 -0.001471496 0.003533926 0.003302254 -0.003786507 0.000280060 0.000596070 0.001002747 -0.001387607 0.020596547 0.004647714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.212491470794 -908.212500276342 -0.000008805548 -908.212500239543 0.000000036799 -908.212500307617 -0.000000068074 -908.212500311110 -0.000000003493 -908.212500312135 -0.000000001025 -908.212500312119 0.000000000016 -908.212500312164 -0.000000000045 -908.212500312 8 9.033985407545e+02 -5.996016588930e+03 2.241603286306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -18.785712 -13.976034 -9.958865 -9.918516 -9.915656 -9.913540 -9.907121 -9.906577 -9.904576 -9.901387 -9.900458 -9.897713 -9.897310 -9.895385 -9.894583 -9.894380 -9.890750 -9.889873 -9.886567 -9.877916 -9.873227 -9.868741 -0.961997 -0.837639 -0.782208 -0.771138 -0.742633 -0.713960 -0.685970 -0.673049 -0.667567 -0.639199 -0.615969 -0.607861 -0.596224 -0.562705 -0.555035 -0.532841 -0.525826 -0.523519 -0.511150 -0.496555 -0.485556 -0.445623 -0.441383 -0.433301 -0.420697 -0.415530 -0.410846 -0.402209 -0.395298 -0.384162 -0.380329 -0.372073 -0.370162 -0.364234 -0.356902 -0.350902 -0.344679 -0.342070 -0.337202 -0.332249 -0.325086 -0.319584 -0.316422 -0.313863 -0.311133 -0.304084 -0.302678 -0.297689 -0.288673 -0.286207 -0.284774 -0.271780 -0.261819 -0.257403 -0.250962 -0.240332 -0.239938 -0.213749 -0.185009 -0.151650 -0.033508 -0.017538 0.035433 0.069604 0.076607 0.081926 0.083735 0.093243 0.097281 0.099678 0.102094 0.103153 0.108482 0.115450 0.119520 0.121003 0.124048 0.131072 0.135099 0.138281 0.140445 0.146515 0.148736 0.151555 0.155136 0.158853 0.163202 0.164939 0.172208 0.178055 0.180227 0.182175 0.185534 0.194073 0.196843 0.201893 0.202622 0.207465 0.214622 0.219373 0.220071 0.226962 0.231709 0.238585 0.244132 0.246147 0.251620 0.260935 0.266520 0.270770 0.272777 0.280898 0.283804 0.289568 0.291737 0.297957 0.303273 0.311087 0.312916 0.315197 0.322262 0.323447 0.328361 0.336570 0.347457 0.349291 0.354443 0.358085 0.366328 0.368604 0.373229 0.383077 0.387784 0.392086 0.396221 0.405021 0.408297 0.412740 0.415236 0.420257 0.424548 0.428300 0.436900 0.443229 0.445339 0.452292 0.464611 0.467130 0.473157 0.483589 0.486342 0.494793 0.503910 0.512397 0.516385 0.526675 0.533642 0.539906 0.566990 0.572953 0.577394 0.588993 0.593363 0.604891 0.631781 0.637557 0.638052 0.656128 0.678693 0.690529 0.703421 0.720707 0.728314 0.754962 0.763697 0.777237 0.804837 0.842892 0.847348 0.855860 0.873071 0.890614 0.905917 0.913915 0.915795 0.926973 0.937620 0.949746 0.966090 0.973491 0.986650 0.992119 1.002574 1.012534 1.023280 1.037859 1.050255 1.062017 1.073520 1.077465 1.087791 1.099011 1.107084 1.127085 1.131041 1.137353 1.146383 1.156945 1.163948 1.171756 1.179832 1.187681 1.195870 1.202025 1.224818 1.229209 1.235411 1.251144 1.267917 1.275889 1.285171 1.297705 1.306501 1.331624 1.365419 1.376659 1.401506 1.456827 1.483774 1.499592 1.521022 1.601289 1.684707 1.743194 22.343854 22.464070 22.528080 22.574544 22.592243 22.595208 22.620641 22.623444 22.627549 22.644814 22.655410 22.677308 22.683337 22.704456 22.713871 22.724451 22.745405 22.758948 22.792906 22.826203 31.595887 41.529387 29.117013 22.047929 15.956357 15.958018 15.958148 15.959104 15.953556 15.959225 15.957115 15.957748 15.953859 15.952723 15.954265 15.954283 15.958156 15.957459 15.957344 15.955444 15.955946 15.956843 15.955467 15.955580 2.580393 1.626870 1.448722 1.498987 1.446614 1.398597 1.550536 1.403894 1.564518 1.579862 1.450508 1.399605 1.505496 1.454760 1.434968 1.346187 1.470251 1.490252 1.362233 1.281636 1.516648 1.116320 1.200157 1.151757 1.172161 1.153832 1.220989 1.167705 1.030402 1.201345 1.148904 1.244081 1.160026 1.066593 1.133583 1.141449 1.260171 1.303766 1.132060 1.239311 1.195865 1.348795 1.119056 1.257301 1.378463 1.432175 1.438781 1.339718 1.331940 1.233922 1.250864 1.476688 1.371219 1.485911 1.362675 1.315291 1.436924 1.222887 1.621756 1.731306 1.395689 1.624339 1.425217 1.150308 1.230834 1.232945 1.167915 1.366861 1.399145 1.136396 1.133664 1.139807 1.078820 1.268042 1.181031 1.213986 1.383158 1.312053 1.199384 1.196411 1.340934 1.409219 1.193790 1.214566 1.312929 1.073661 1.259124 1.339994 1.438724 1.164589 1.312844 1.312783 1.352316 1.340189 1.259619 1.293663 1.248575 1.370360 1.341375 1.411140 1.309028 1.266129 1.369163 1.328874 1.364749 1.384232 1.180915 1.673118 1.483511 1.490749 1.430857 1.388485 1.679858 1.673806 1.296736 1.457587 1.265502 1.653950 1.383246 1.654401 1.786417 1.590268 1.554054 1.594251 1.721832 1.558986 1.769008 1.854069 1.757381 1.711098 2.033001 1.882854 1.945520 2.033843 2.112036 2.078819 2.124385 2.155231 2.133076 2.164600 2.315728 2.109993 2.417679 2.070816 2.525380 1.880204 2.224695 2.106870 1.898080 2.044705 2.106247 2.100932 1.902077 2.029227 2.235399 1.886647 1.977725 1.951952 1.972155 2.200868 2.018934 2.365440 2.306466 1.930768 2.292699 2.752274 2.247662 2.329606 1.940483 2.481246 2.235142 2.501633 2.387158 2.170812 2.124484 2.243557 2.228547 2.524965 2.669739 2.543144 2.685303 2.815264 2.647182 2.826090 2.861165 2.885811 2.949542 2.796379 2.792530 2.951938 2.960402 2.922411 2.888622 2.798343 2.987177 2.850042 2.814532 2.796445 2.721904 2.937960 2.717678 2.747501 2.845640 2.710514 2.746328 2.882801 2.776569 2.683316 2.683513 2.722370 2.726990 2.799642 2.693085 2.686968 2.709664 2.730596 2.774162 2.754491 2.806708 2.793887 2.936425 2.934229 2.821119 3.221235 2.770782 2.916919 2.912520 3.114162 3.173094 2.967493 3.217318 3.310480 4.124223 5.042196 57.409015 57.425464 57.413075 57.402528 57.404681 57.404865 57.401224 57.380127 57.405285 57.395353 57.394210 57.392613 57.394087 57.387543 57.393143 57.396465 57.402295 57.395420 57.405133 57.392431 80.072089 105.845185 9.033985407545D+02 PT5994.500S 2017-11-28T11:00:53.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 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 1.13226 0.85948 0.94584 0.88991 1.13750 1.21734 1.11887 0.36938 0.43555 0.32515 1.15947 0.83071 0.83097 0.80930 0.95322 1.11004 0.92688 0.11820 0.27860 0.06725 1.17435 0.81384 0.71972 0.52625 0.86236 0.85699 0.85683 -0.06135 -0.04939 -0.04125 1.17433 0.81376 0.71461 0.60196 0.86532 0.85800 0.86385 -0.00148 -0.04110 -0.05823 1.17439 0.81392 0.72129 0.65226 0.85748 0.87404 0.84297 0.11492 0.06668 0.08824 1.17428 0.81401 0.71927 0.67261 0.88160 0.90398 0.87753 0.13117 0.17343 0.18170 1.17430 0.81411 0.72647 0.66373 0.89917 0.89355 0.84441 0.11855 0.15720 0.11360 1.17420 0.81406 0.71628 0.68760 0.88820 0.90601 0.90305 0.14936 0.17564 0.21123 1.17434 0.81362 0.74901 0.43618 0.86705 0.86993 0.86457 -0.00135 -0.02505 -0.11179 1.17425 0.81422 0.73536 0.50725 0.86890 0.88632 0.88984 0.05720 0.11377 0.10564 1.17435 0.81412 0.73639 0.63236 0.83485 0.89483 0.89858 0.06672 0.17349 0.14744 1.17427 0.81410 0.72027 0.66077 0.87941 0.89798 0.88725 0.10991 0.16901 0.17331 1.17420 0.81418 0.72208 0.72694 0.91649 0.88821 0.92376 0.21724 0.18881 0.25033 1.17420 0.81415 0.72104 0.73456 0.91365 0.92212 0.89344 0.20339 0.23055 0.19543 1.17429 0.81379 0.74713 0.40901 0.86908 0.88359 0.86817 0.04446 -0.05976 -0.01578 1.17418 0.81441 0.73031 0.59148 0.88760 0.91443 0.89799 0.15730 0.18889 0.16384 1.17420 0.81441 0.73416 0.57005 0.91284 0.89743 0.88546 0.18604 0.17008 0.16046 1.17422 0.81396 0.73813 0.56118 0.89540 0.88623 0.89404 0.25898 0.14783 0.28620 1.17419 0.81427 0.72215 0.70349 0.88902 0.92443 0.91461 0.17321 0.22239 0.17805 1.17434 0.81396 0.75015 0.55050 0.87454 0.88282 0.87688 0.11945 0.11771 0.21431 1.17441 0.81390 0.77437 0.31095 0.78074 0.89991 0.87187 0.06826 0.02246 -0.00619 1.17429 0.81406 0.74611 0.56129 0.88804 0.89625 0.86654 0.14157 0.18975 0.13668 0.51444 0.27002 0.51505 0.28199 0.51471 0.26317 0.51442 0.25512 0.51491 0.27487 0.51347 0.25548 0.51193 0.24915 0.51291 0.23083 0.51527 0.31099 0.51331 0.27890 0.51416 0.26847 0.51748 0.29095 0.51581 0.26987 0.51132 0.23252 0.51831 0.27408 0.51695 0.26782 0.51783 0.27425 0.51672 0.23789 0.51692 0.24449 0.51658 0.26193 0.51654 0.25484 0.51733 0.24798 0.52038 0.23170 0.51754 0.26677 0.51405 0.23955 0.51615 0.27350 0.52054 0.23777 0.51507 0.22896 0.48645 0.16286 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 O 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 H H H H -0.431278 -0.084638 0.341627 0.208983 -0.206210 -0.529580 -0.405103 -0.625627 0.363471 -0.152749 -0.373124 -0.486286 -0.822243 -0.802530 0.266010 -0.520436 -0.505118 -0.656163 -0.715815 -0.374661 0.289311 -0.414583 0.215540 0.202951 0.222121 0.230459 0.210225 0.231044 0.238916 0.256263 0.173740 0.207783 0.217372 0.191572 0.214319 0.256162 0.207609 0.215228 0.207928 0.245394 0.238590 0.221492 0.228621 0.234686 0.247925 0.215694 0.246401 0.210350 0.241697 0.255977 0.350684 0.00000 -9.91354 -9.90712 -9.90658 -9.90458 -9.90139 -9.90046 -9.89771 -9.89731 -9.89539 -9.89458 -9.89438 -9.89075 -9.88987 -9.88657 -9.87792 -9.87323 -9.86874 -0.96200 -0.83764 -0.78221 -0.77114 -0.74263 -0.71396 -0.68597 -0.67305 -0.66757 -0.63920 -0.61597 -0.60786 -0.59622 -0.56271 -0.55503 -0.53284 -0.52583 -0.52352 -0.51115 -0.49656 -0.48556 -0.44562 -0.44138 -0.43330 -0.42070 -0.41553 -0.41085 -0.40221 -0.39530 -0.38416 -0.38033 -0.37207 -0.37016 -0.36423 -0.35690 -0.35090 -0.34468 -0.34207 -0.33720 -0.33225 -0.32509 -0.31958 -0.31642 -0.31386 -0.31113 -0.30408 -0.30268 -0.29769 -0.28867 -0.28621 -0.28477 -0.27178 -0.26182 -0.25740 -0.25096 -0.24033 -0.23994 -0.21375 -0.18501 -0.15165 -0.03351 -0.01754 0.03543 0.06960 0.07661 0.08193 0.08374 0.09324 0.09728 0.09968 0.10209 0.10315 0.10848 0.11545 0.11952 0.12100 0.12405 0.13107 0.13510 0.13828 0.14044 0.14651 0.14874 0.15156 0.15514 0.15885 0.16320 0.16494 0.17221 0.17805 0.18023 0.18217 0.18553 0.19407 0.19684 0.20189 0.20262 0.20746 0.21462 0.21937 0.22007 0.22696 0.23171 0.23858 0.24413 0.24615 0.25162 0.26094 0.26652 0.27077 0.27278 0.28090 0.28380 0.28957 0.29174 0.29796 0.30327 0.31109 0.31292 0.31520 0.32226 0.32345 0.32836 0.33657 0.34746 0.34929 0.35444 0.35809 0.36633 0.36860 0.37323 0.38308 0.38778 0.39209 0.39622 0.40502 0.40830 0.41274 0.41524 0.42026 0.42455 0.42830 0.43690 0.44323 0.44534 0.45229 0.46461 0.46713 0.47316 0.48359 0.48634 0.49479 0.50391 0.51240 0.51638 0.52667 0.53364 0.53991 0.56699 0.57295 0.57739 0.58899 0.59336 0.60489 0.63178 0.63756 0.63805 0.65613 0.67869 0.69053 0.70342 0.72071 0.72831 0.75496 0.76370 0.77724 0.80484 0.84289 0.84735 0.85586 0.87307 0.89061 0.90592 0.91392 0.91580 0.92697 0.93762 0.94975 0.96609 0.97349 0.98665 0.99212 1.00257 1.01253 1.02328 1.03786 1.05025 1.06202 1.07352 1.07747 1.08779 1.09901 1.10708 1.12709 1.13104 1.13735 1.14638 1.15695 1.16395 1.17176 1.17983 1.18768 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 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 1.13231 0.85944 0.94840 0.90015 1.12156 1.20268 1.12823 0.37369 0.42835 0.34324 1.15934 0.83087 0.82154 0.77697 0.94580 1.14051 0.94116 0.09334 0.29462 0.07517 1.17439 0.81385 0.71906 0.54107 0.85635 0.85145 0.84940 -0.05463 -0.04739 -0.03606 1.17440 0.81378 0.71409 0.62049 0.85496 0.84860 0.85489 0.00376 -0.02664 -0.05329 1.17439 0.81392 0.72251 0.64600 0.85955 0.87308 0.84413 0.11230 0.06473 0.08830 1.17430 0.81402 0.71984 0.66972 0.87827 0.90283 0.87362 0.12137 0.16774 0.18326 1.17429 0.81412 0.72656 0.66326 0.90177 0.89270 0.84840 0.11783 0.16084 0.10906 1.17422 0.81407 0.71618 0.69427 0.88176 0.90361 0.89973 0.14715 0.17534 0.20922 1.17439 0.81366 0.74785 0.46760 0.86209 0.86168 0.85396 -0.02083 -0.00894 -0.08922 1.17428 0.81423 0.73416 0.51364 0.86845 0.88027 0.88463 0.06759 0.11725 0.10054 1.17435 0.81415 0.73610 0.62858 0.82757 0.90566 0.89751 0.05585 0.18029 0.14795 1.17430 0.81411 0.71984 0.67104 0.87607 0.89489 0.88237 0.11295 0.14845 0.17921 1.17424 0.81420 0.72139 0.73464 0.90989 0.88153 0.91906 0.22117 0.19014 0.24162 1.17424 0.81419 0.72065 0.74072 0.90866 0.91973 0.88196 0.20297 0.23670 0.18797 1.17434 0.81382 0.74672 0.43602 0.86053 0.87767 0.85806 0.04510 -0.07812 -0.01429 1.17422 0.81441 0.73021 0.60200 0.88226 0.90597 0.88947 0.16133 0.19173 0.15928 1.17424 0.81441 0.73308 0.58599 0.90783 0.89296 0.87297 0.18820 0.17676 0.15112 1.17427 0.81398 0.73799 0.57397 0.88991 0.88040 0.88258 0.24653 0.13299 0.28263 1.17423 0.81431 0.72135 0.70966 0.88133 0.91544 0.91221 0.17958 0.22378 0.18403 1.17437 0.81400 0.74941 0.56262 0.86955 0.88225 0.86611 0.12912 0.11861 0.21652 1.17445 0.81393 0.77093 0.34123 0.77093 0.89852 0.85966 0.06613 0.02318 0.01387 1.17433 0.81409 0.74614 0.56834 0.88192 0.89545 0.85634 0.13608 0.18264 0.14238 0.51929 0.26849 0.51383 0.28746 0.51492 0.26834 0.51720 0.24918 0.51295 0.28168 0.51315 0.25757 0.51221 0.25000 0.51547 0.23511 0.51153 0.32871 0.51543 0.27650 0.51519 0.26515 0.51739 0.29301 0.51101 0.28196 0.51011 0.23725 0.51355 0.27719 0.51162 0.28013 0.51514 0.27292 0.51285 0.24425 0.51398 0.24620 0.51291 0.26838 0.51313 0.26008 0.51398 0.25057 0.51644 0.24997 0.51479 0.26856 0.51109 0.24954 0.51137 0.28116 0.51706 0.24752 0.51190 0.23849 0.48588 0.16437 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 O 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 H H H H -0.438051 -0.079325 0.332511 0.194984 -0.198912 -0.504972 -0.408823 -0.615553 0.337742 -0.155028 -0.368001 -0.473227 -0.807872 -0.787801 0.280147 -0.510893 -0.497563 -0.615246 -0.715926 -0.382560 0.267170 -0.397694 0.212221 0.198717 0.216744 0.233618 0.205375 0.229277 0.237792 0.249421 0.159759 0.208067 0.219664 0.189597 0.207028 0.252640 0.209261 0.208248 0.211941 0.242899 0.239819 0.218706 0.226784 0.235449 0.233590 0.216652 0.239370 0.207470 0.235424 0.249610 0.349751 0.00000 -3.12348086e-01 4.68776304e-01 -2.55114214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7939 1.1915 -0.6484 1.5718 -136.5266 -139.1853 -127.5547 6.5596 -7.3549 -2.8747 -2.1044 -4.7631 6.8675 6.5596 -7.3549 -2.8747 -0.1411 -16.2736 -12.2014 -8.7508 23.6691 -39.9346 15.4589 -14.8848 13.2580 -1.4004 -6016.4590 -2546.3422 -1138.5047 -11.1100 -147.9295 -31.2854 -33.8264 -47.3679 31.5331 -1574.8458 -1098.2132 -595.2984 -15.5951 15.0225 -51.5833 0 -908.2125003 5.327E-9 1.541E-5 -1.5645455,-3.5412498,5.1057953,4.8769363,-5.4682091,-2.1372336 C01 [X(C20H29N1O1)] -0.3123481 0.4687763 -0.2551142 @ -0.000015995 -0.000000908 0.000030829 0.000023551 -0.000003692 0.000014473 0.000015759 0.000006102 0.000007479 -0.000020875 0.000007091 -0.000024281 -0.000001342 -0.000002322 -0.000040484 0.000026465 -0.000018557 -0.000001321 -0.000035113 0.000000609 0.000013997 0.000004249 0.000007769 -0.000007983 0.000007973 0.000010405 0.000003936 0.000029402 -0.000020021 -0.000008959 -0.000022561 0.000023915 0.000029475 0.000006120 -0.000018511 0.000013537 -0.000012600 -0.000001920 -0.000011897 0.000004904 0.000004785 -0.000022494 -0.000013558 -0.000001960 0.000017480 0.000043095 -0.000012774 -0.000021856 -0.000045667 0.000038159 0.000021132 -0.000015492 -0.000002078 0.000026151 0.000015314 -0.000011448 0.000004251 0.000017665 0.000006633 -0.000007189 0.000015336 0.000002472 0.000009824 -0.000028723 0.000026684 0.000025737 0.000002848 0.000014683 0.000004518 0.000002414 -0.000019024 -0.000004722 0.000007593 -0.000015659 0.000009761 -0.000018572 -0.000019595 0.000007141 0.000004946 -0.000000335 -0.000002265 0.000001234 0.000002684 0.000011384 -0.000000358 0.000029723 -0.000000374 -0.000006965 -0.000013865 -0.000022360 0.000014889 0.000005882 0.000004025 0.000000035 -0.000016365 -0.000009331 -0.000000719 -0.000022792 -0.000001950 -0.000001878 -0.000002108 -0.000019599 0.000002278 0.000012059 -0.000014741 0.000002656 -0.000012952 -0.000011113 -0.000007508 -0.000002942 -0.000006739 -0.000006892 0.000008259 -0.000006035 -0.000006850 -0.000008586 -0.000018071 -0.000009866 0.000028146 -0.000001470 -0.000000352 -0.000009834 0.000010593 -0.000019710 -0.000000781 0.000003972 0.000012382 -0.000007342 0.000002657 0.000021775 -0.000032027 0.000000150 0.000006528 0.000004687 0.000005753 0.000001568 0.000014312 -0.000026971 -0.000020644 0.000002955 -0.000009071 0.000008816 -0.000008774 -0.000007906 -0.000000332 0.000014243 0.000011168 -0.000000705 0.000009314 0.000019872 0.000013480 0.000005600 -0.000000111 270.22009999999983 AuxInfo=1/0/N:19,13,14,12,16,17,20,22,6,7,8,18,11,10,15,21,9,5,3,4,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,12.3,15.3,16.3,17.3/rA:51ONCCCCCCC3CCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s5;s4;;s2s10;s4;s3;s3;s8s9;s10;s10s16;s9;s12;s15;s1s18;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000219096 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:19,13,14,12,16,17,20,22,6,7,8,18,11,10,15,21,9,5,3,4,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,12.3,15.3,16.3,17.3/rA:51ONCCCCCCC3CCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s5;s4;;s2s10;s4;s3;s3;s8s9;s10;s10s16;s9;s12;s15;s1s18;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-640.inp" -scrdir="/scratch/" chk=000219096-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219096 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000258 0.000063 0.022103 0.006526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.022019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1942.8022804869 278 644 278 82 82 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 51 51 51 1.00e+00 60 F C20H29NO 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 0 270.22009999999983 AuxInfo=1/0/N:19,13,14,12,16,17,20,22,6,7,8,18,11,10,15,21,9,5,3,4,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,12.3,15.3,16.3,17.3/rA:51ONCCCCCCC3CCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s5;s4;;s2s10;s4;s3;s3;s8s9;s10;s10s16;s9;s12;s15;s1s18;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245143 0.1988251 0.1664811 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= 18145 NPrTT= 90649 LenC2= 16468 LenP2D= 52370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.80D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 268 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -907.764729328264 -907.900326721715 -0.135597393451 -908.190116680934 -0.289789959219 -908.194309900942 -0.004193220008 -908.211072108784 -0.016762207842 -908.212060403500 -0.000988294716 -908.212114537597 -0.000054134096 -908.212125591473 -0.000011053876 -908.212395931664 -0.000270340191 -908.212401268378 -0.000005336714 -908.212398960511 0.000002307867 -908.212402150580 -0.000003190069 -908.212402205662 -0.000000055082 -908.212402206738 -0.000000001075 -908.212402206980 -0.000000000242 -908.212402206991 -0.000000000011 -908.212402207026 -0.000000000035 -908.212402207 17 9.033990462113e+02 -5.996016982396e+03 2.241603253491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254308 IEndB= 254308 NGot= 402653184 MDV= 402493079 LenX= 402493079 LenY= 402415354 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652392 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= 820000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.92D+02 7.95D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 6.36D+01 2.34D+00. 153 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.08D-01 3.44D-02. 153 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 5.39D-05 3.88D-04. 73 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 5.45D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.36D-13 1.44D-07. 1 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 7.31D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 689 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.992 -10.835 214.662 -16.857 -8.803 189.137 387.179 -38.550 375.595 -54.476 -27.695 357.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11432S 2017-11-28T11:48:45.000+01:00 -18.78571 -13.97602 -9.95887 -9.91850 -9.91566 -9.91354 -9.90713 -9.90657 -9.90457 -9.90139 -9.90046 -9.89772 -9.89731 -9.89539 -9.89458 -9.89438 -9.89075 -9.88986 -9.88656 -9.87792 -9.87322 -9.86874 -0.96200 -0.83763 -0.78221 -0.77114 -0.74264 -0.71396 -0.68597 -0.67305 -0.66757 -0.63920 -0.61597 -0.60786 -0.59622 -0.56271 -0.55503 -0.53284 -0.52583 -0.52352 -0.51115 -0.49656 -0.48556 -0.44561 -0.44138 -0.43330 -0.42069 -0.41553 -0.41084 -0.40221 -0.39529 -0.38416 -0.38033 -0.37207 -0.37016 -0.36423 -0.35691 -0.35090 -0.34468 -0.34207 -0.33720 -0.33225 -0.32509 -0.31959 -0.31642 -0.31386 -0.31113 -0.30409 -0.30268 -0.29769 -0.28868 -0.28621 -0.28477 -0.27178 -0.26182 -0.25740 -0.25096 -0.24033 -0.23994 -0.21375 -0.18501 -0.15164 -0.03351 -0.01754 0.03543 0.06961 0.07661 0.08193 0.08374 0.09324 0.09727 0.09968 0.10210 0.10317 0.10849 0.11545 0.11952 0.12100 0.12405 0.13108 0.13510 0.13829 0.14045 0.14652 0.14874 0.15156 0.15513 0.15886 0.16320 0.16494 0.17221 0.17805 0.18023 0.18217 0.18553 0.19408 0.19684 0.20190 0.20261 0.20747 0.21462 0.21938 0.22007 0.22696 0.23171 0.23858 0.24414 0.24615 0.25162 0.26093 0.26652 0.27077 0.27278 0.28090 0.28380 0.28957 0.29174 0.29796 0.30328 0.31110 0.31291 0.31520 0.32226 0.32344 0.32836 0.33657 0.34745 0.34931 0.35446 0.35809 0.36634 0.36861 0.37322 0.38308 0.38779 0.39208 0.39622 0.40502 0.40830 0.41275 0.41524 0.42025 0.42455 0.42830 0.43690 0.44323 0.44534 0.45229 0.46461 0.46714 0.47315 0.48360 0.48634 0.49480 0.50392 0.51239 0.51640 0.52668 0.53366 0.53992 0.56701 0.57295 0.57742 0.58899 0.59336 0.60491 0.63181 0.63758 0.63811 0.65614 0.67872 0.69053 0.70344 0.72071 0.72832 0.75498 0.76370 0.77724 0.80485 0.84290 0.84737 0.85589 0.87309 0.89062 0.90595 0.91392 0.91580 0.92698 0.93762 0.94976 0.96610 0.97350 0.98665 0.99214 1.00258 1.01255 1.02328 1.03787 1.05025 1.06203 1.07352 1.07747 1.08779 1.09901 1.10709 1.12709 1.13104 1.13734 1.14638 1.15695 1.16395 1.17176 1.17984 1.18769 1.19587 1.20203 1.22482 1.22921 1.23541 1.25115 1.26792 1.27588 1.28518 1.29771 1.30650 1.33162 1.36542 1.37666 1.40151 1.45684 1.48377 1.49960 1.52102 1.60129 1.68471 1.74320 22.34385 22.46407 22.52808 22.57454 22.59225 22.59521 22.62064 22.62345 22.62755 22.64482 22.65541 22.67731 22.68334 22.70446 22.71387 22.72445 22.74540 22.75895 22.79291 22.82620 31.59590 41.52938 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 O 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 H H H H -0.438049 -0.079444 0.333073 0.194687 -0.199011 -0.505096 -0.408407 -0.615293 0.337618 -0.154982 -0.368131 -0.473089 -0.807905 -0.787908 0.280091 -0.510940 -0.497476 -0.615252 -0.715941 -0.382597 0.267184 -0.397678 0.212215 0.198732 0.216735 0.233565 0.205261 0.229242 0.237687 0.249412 0.159798 0.208095 0.219663 0.189586 0.207013 0.252597 0.209239 0.208228 0.211954 0.242889 0.239818 0.218720 0.226763 0.235430 0.233596 0.216653 0.239373 0.207465 0.235456 0.249609 0.349751 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 O N C C C C C C C C C C C C C C C C C C C C -0.088298 -0.079444 0.333073 0.194687 0.013204 -0.089628 0.030419 -0.148365 0.337618 0.094431 -0.000237 -0.063840 -0.139057 -0.124838 0.280091 -0.052402 -0.035282 -0.381657 -0.052450 -0.147141 0.267184 -0.148070 0.00000 -2.97577540e-01 4.83528568e-01 -2.44933315e-01 2.49991602e+02 -1.08349278e+01 2.14661588e+02 -1.68567012e+01 -8.80283342e+00 1.89137289e+02 -21.9758 -11.2054 -7.9576 -0.0008 -0.0008 -0.0006 30.9994 52.7527 73.5767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8088 52.5645 73.5174 87.8139 89.6869 110.4773 141.0450 146.6250 166.6686 184.7710 201.9842 219.5550 233.4707 240.2292 249.4828 278.2328 283.4286 307.5394 320.6889 330.3793 342.5409 344.8554 351.1013 368.4232 382.4948 391.4879 415.5304 442.8574 459.0173 467.2078 478.6414 498.0051 520.9511 546.9765 593.1015 629.7950 657.9967 685.2334 701.5351 726.6544 749.8190 764.1472 778.5242 799.9056 803.0760 817.9294 820.2722 851.3369 856.2597 882.5312 890.2475 907.5193 928.3560 935.7498 939.2391 946.4263 951.7875 959.2696 994.1664 1000.7177 1012.8709 1030.1807 1032.1686 1043.0158 1060.7016 1065.0615 1067.0339 1089.4884 1102.6293 1109.8335 1115.3329 1133.8112 1135.0074 1148.6913 1154.4835 1165.8530 1166.2076 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