Gaussian 09 GINC-KIMIK2019 CBGUSER 000211212 EM64L-G09RevD.01 20-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 375.6999999999997 0 1 AuxInfo=1/0/N:26,27,28,22,21,12,14,20,17,11,7,8,9,10,19,18,15,16,13,23,24,25,1,5,6,2,3,4/E:(1,2)(11,12)(13,14)(15,16)(20,21)(26,27)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s14;s1s13;s13;s15;s15;s16;s17;s20s21;s2s19;s3s18;s4s23s24;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1249.inp" -scrdir="/scratch/" chk=000211212.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 000211212 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 35 16 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 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 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 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 R57 R58 R59 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 16 23 26 24 27 25 28 7 8 11 9 10 13 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 16 17 15 41 42 18 19 20 21 43 24 44 23 45 22 46 22 47 48 25 25 49 50 51 52 53 54 55 56 57 1.7233 1.3688 1.4515 1.369 1.4515 1.3933 1.4579 1.5011 1.5007 1.5007 1.4984 1.502 1.441 1.5432 1.1122 1.1108 1.541 1.1117 1.1125 1.1111 1.1125 1.1127 1.1103 1.5379 1.1109 1.1123 1.5354 1.1079 1.1099 1.4124 1.4084 1.5053 1.1093 1.1095 1.3993 1.399 1.3953 1.3963 1.0885 1.4062 1.0868 1.4062 1.0872 1.3978 1.0906 1.398 1.0898 1.088 1.4139 1.4137 1.0956 1.0961 1.0929 1.0956 1.0929 1.0961 1.0935 1.094 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 23 24 25 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 12 12 37 11 11 11 14 14 39 6 6 16 12 12 12 15 15 41 14 14 18 1 1 13 13 13 21 15 15 24 15 15 23 16 16 22 17 17 22 20 20 21 2 2 19 3 3 18 4 4 23 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 8 11 11 10 13 13 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 16 17 17 15 41 42 41 42 42 18 19 19 13 20 20 21 43 43 24 44 44 23 45 45 22 46 46 22 47 47 21 48 48 19 25 25 18 25 25 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 119.113 119.1238 112.272 109.4493 110.6255 111.2295 110.1517 114.9117 113.2004 109.2405 112.9472 108.4089 109.5826 108.9847 107.5924 109.3464 108.3324 112.9155 109.1856 109.5901 107.3904 108.3834 108.6384 112.863 109.4507 109.4955 107.9671 108.5984 111.8109 109.5206 109.9227 109.5931 107.3742 108.9401 113.1237 108.4939 110.4314 109.2156 106.5397 111.0276 110.4858 109.6141 109.9641 110.2179 105.3847 118.05 123.9391 117.9011 110.383 110.2091 110.1195 110.3438 110.2928 105.3859 119.8533 119.8838 120.2525 120.4119 117.9541 121.629 120.5649 120.108 119.3254 119.8187 121.3437 118.8354 119.8247 121.3072 118.8644 119.4885 120.1035 120.4062 120.598 119.5648 119.8363 119.8157 119.9055 120.2787 112.0185 127.0479 120.9316 111.9877 127.0753 120.9355 120.9437 120.9511 118.0682 111.3546 101.9303 108.7661 111.79 110.9118 111.7409 111.344 108.7764 101.9322 110.9082 111.8017 111.7315 110.1331 102.3454 110.1389 111.6461 110.6509 111.6453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 6 6 17 17 6 6 16 16 12 12 41 41 42 42 14 14 19 19 14 14 18 18 1 1 13 13 13 13 43 43 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 2 2 19 19 3 3 18 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 19 25 49 50 51 18 25 52 53 54 23 24 55 56 57 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 16 17 16 17 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 1 20 1 20 21 43 21 43 18 19 18 19 18 19 24 44 24 44 23 45 23 45 22 46 22 46 22 47 22 47 3 25 3 25 2 25 2 25 21 48 21 48 20 48 20 48 4 24 4 24 4 23 4 23 -166.6535 13.8547 38.1343 157.4734 -84.3863 167.003 -13.4402 -38.3839 84.1322 -157.733 91.0524 -91.2014 61.2055 -179.9513 -61.1063 -60.843 61.384 -179.4834 176.2533 -61.5197 57.6129 60.575 179.4732 -61.7165 -176.8808 -57.9826 60.8277 -161.3304 75.4503 -42.5345 76.8065 -46.4128 -164.3976 -61.1122 -179.9555 60.3405 169.6071 50.7638 -68.9402 60.9138 -60.5471 -179.4368 -168.8867 69.6525 -49.2373 -152.7402 23.3625 79.5016 -104.3957 60.5751 178.9038 -62.9278 -63.6512 54.6775 172.8458 178.856 -62.8153 55.3531 -60.0139 62.5972 -179.618 -178.3814 -55.7702 62.0145 64.2486 -173.1402 -55.3555 174.7463 -62.9706 52.7378 -60.4404 61.8427 177.5511 56.403 178.6861 -65.6055 178.3266 56.1874 -59.6582 55.741 -66.3981 177.7562 -60.0174 177.8435 61.9978 -2.5529 176.6114 -178.8947 0.2697 -175.8874 4.593 0.2207 -179.2989 -90.3429 88.4881 31.7169 -149.452 147.7441 -33.4248 -179.3324 1.2195 1.8409 -177.6071 179.3222 -1.3925 -1.8515 177.4338 178.7278 -0.7933 -0.4563 -179.9775 -0.5243 179.8109 178.999 -0.6658 -179.1046 1.3077 0.3573 -179.2304 179.1868 -1.286 -0.1159 179.4113 0.1499 -179.7349 179.6695 -0.2152 0.3355 -179.7802 179.9994 -0.1162 1.5653 -176.2441 -177.8855 4.3051 -1.6459 176.1634 177.8749 -4.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 342 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 57 57 57 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= 26565 NPrTT= 133029 LenC2= 18817 LenP2D= 56201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.03D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00251 0.00332 0.00364 0.00380 0.00470 0.00514 0.00678 0.00722 0.00760 0.00924 0.00957 0.01046 0.01398 0.01537 0.01594 0.01759 0.01923 0.02002 0.02022 0.02046 0.02050 0.02069 0.02087 0.02105 0.02120 0.02127 0.02132 0.02141 0.02174 0.02472 0.02540 0.02865 0.03052 0.03174 0.03673 0.04106 0.04166 0.04360 0.04530 0.04773 0.04833 0.05310 0.05384 0.05464 0.05567 0.06074 0.06107 0.07713 0.08177 0.08694 0.08756 0.08878 0.08949 0.09006 0.09350 0.09382 0.09673 0.09963 0.10110 0.10209 0.10575 0.10619 0.10951 0.12119 0.12711 0.12891 0.12979 0.14739 0.15205 0.15616 0.15631 0.15884 0.15899 0.15957 0.16006 0.16010 0.16017 0.16025 0.16055 0.16074 0.16124 0.16206 0.16546 0.16791 0.17819 0.19933 0.20095 0.21368 0.21692 0.22012 0.22084 0.22611 0.22935 0.23363 0.23721 0.24374 0.24491 0.24869 0.25059 0.25340 0.25847 0.26508 0.27142 0.27395 0.28314 0.28672 0.29116 0.29571 0.30753 0.30943 0.31754 0.32015 0.32177 0.32333 0.32348 0.32370 0.32381 0.32446 0.32464 0.32495 0.32516 0.32579 0.32645 0.32669 0.32714 0.32750 0.32837 0.33198 0.33573 0.34111 0.34126 0.34205 0.34257 0.34362 0.34418 0.34452 0.34706 0.34734 0.34768 0.34928 0.35040 0.35102 0.35156 0.35215 0.36673 0.38129 0.38806 0.39055 0.40226 0.41536 0.41845 0.43051 0.44341 0.44812 0.45037 0.45363 0.45786 0.45916 0.46173 0.48598 0.51776 0.54846 0.56011 0.60499 RFO step: Lambda=-1.21690720D-07. 1 2 3 0.00165083 0.00000110 0.00000000 0.00000060 0.00000003 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 R55 R56 R57 R58 R59 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 A104 A105 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 3.47063 2.67544 2.79855 2.66024 2.79568 2.68192 2.80472 2.80389 2.80776 2.80575 2.79297 2.81046 2.67480 2.90920 2.11674 2.09081 2.90225 2.08603 2.11571 2.08685 2.10839 2.10566 2.07863 2.91397 2.12145 2.09496 2.93560 2.09142 2.09079 2.70008 2.70234 2.87719 2.09243 2.09568 2.67208 2.67955 2.65547 2.66331 2.06793 2.67471 2.06945 2.66155 2.06973 2.67241 2.06791 2.66898 2.07051 2.06810 2.69140 2.68706 2.09174 2.08027 2.08691 2.09268 2.08307 2.08020 2.08938 2.08064 2.08811 2.00797 2.04482 1.97349 1.91765 1.94723 1.97593 1.94313 2.07274 2.08654 1.93888 1.94823 1.89571 1.89331 1.90094 1.88555 1.92912 1.90502 1.94456 1.89507 1.89993 1.88907 1.91499 1.90543 1.94919 1.90211 1.89649 1.89499 1.92888 1.91115 1.91652 1.90071 1.91309 1.89305 1.98054 1.94642 1.87091 1.90637 1.89262 1.86219 1.94851 1.93634 1.89688 1.89336 1.91988 1.86719 2.14260 2.12062 2.01915 1.96973 1.90331 1.89355 1.91486 1.91559 1.86366 2.11002 2.10037 2.07232 2.10499 2.03280 2.14368 2.13086 2.07090 2.08116 2.11598 2.11270 2.05443 2.10383 2.11751 2.06184 2.09260 2.08291 2.10724 2.10226 2.08393 2.09683 2.07720 2.09289 2.11302 2.06132 2.11168 2.10737 2.03778 2.14977 2.09229 2.11056 2.09921 2.07336 1.92044 1.83868 1.93561 1.91700 1.92005 1.93067 1.92088 1.93708 1.83187 1.92084 1.91593 1.93555 1.92072 1.84313 1.92470 1.92222 1.92384 1.92784 -2.10756 1.11401 1.10905 -3.10881 -1.01934 2.28621 -0.94332 -1.08555 1.04512 3.13714 1.26296 -1.86692 1.07621 -3.13282 -1.04989 -1.01707 1.09860 -3.10748 3.05987 -1.10764 0.96947 1.00574 3.08886 -1.10913 -3.08752 -1.00440 1.08080 -2.92463 1.19674 -0.83556 1.18460 -0.97722 -3.00952 -0.99034 -3.07379 1.11366 2.76360 0.68015 -1.41559 0.99288 -1.10091 3.10550 -2.76650 1.42289 -0.65388 -2.75452 0.34190 1.05005 -2.13672 1.00664 3.09213 -1.12900 -1.14096 0.94453 3.00659 3.09393 -1.10377 0.95829 -0.99372 1.10633 -3.10838 -3.08284 -0.98279 1.08568 1.14741 -3.03572 -0.96725 3.01375 -1.15526 0.89304 -1.08596 1.02821 3.07651 0.93710 3.05127 -1.18362 3.13452 1.00176 -1.02191 0.99555 -1.13721 3.12230 -1.04133 3.10910 1.08543 0.05617 3.13257 -3.04268 0.03371 -3.11045 0.05586 -0.01101 -3.12788 -1.86581 1.24235 0.26045 -2.91458 2.30309 -0.87193 3.13337 -0.02156 0.02468 -3.13025 -3.12558 0.02020 -0.01670 3.12907 3.05071 -0.05920 -0.02820 -3.13811 -0.01699 -3.13966 3.09975 -0.02292 3.06237 0.00566 -0.06631 -3.12303 -3.08343 -0.02161 0.05411 3.11593 -0.00147 -3.13014 3.10799 -0.02067 0.02339 -3.13128 -3.13726 -0.00875 -0.01897 3.11108 -3.07847 0.05157 0.03569 -3.09444 3.08672 -0.04341 -0.00002 -0.00007 0.00000 0.00001 0.00000 0.00011 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00007 0.00000 0.00002 -0.00002 0.00001 0.00002 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0.00013 -0.00007 -0.00026 -0.00001 0.00001 -0.00023 0.00008 0.00020 0.00029 -0.00004 0.00003 -0.00004 0.00003 0.00002 0.00001 0.00008 -0.00003 -0.00002 0.00008 -0.00009 -0.00001 -0.00008 0.00001 -0.00004 0.00004 0.00002 0.00005 -0.00002 -0.00002 0.00006 0.00005 -0.00003 -0.00004 -0.00006 -0.00011 0.00009 0.00012 -0.00003 -0.00001 -0.00004 0.00004 -0.00004 0.00003 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00003 0.00000 -0.00008 0.00003 -0.00003 0.00004 0.00004 -0.00011 0.00008 -0.00001 0.00003 -0.00002 0.00000 -0.00007 0.00007 -0.00004 -0.00006 0.00010 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00007 0.00010 -0.00007 -0.00002 -0.00002 -0.00006 0.00008 -0.00010 0.00001 0.00003 0.00002 0.00009 -0.00005 -0.00010 0.00000 0.00004 0.00014 0.00007 -0.00015 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00006 -0.00075 -0.00072 0.00136 0.00134 0.00130 -0.00056 -0.00057 -0.00148 -0.00137 -0.00153 0.00021 0.00027 0.00045 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-0.00001 0.00005 0.00003 -0.00012 0.00009 -0.00001 0.00005 -0.00003 -0.00001 -0.00007 0.00008 -0.00007 -0.00007 0.00014 -0.00002 -0.00004 0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00007 -0.00009 0.00017 -0.00017 0.00000 -0.00008 -0.00002 0.00010 -0.00009 0.00000 0.00002 0.00003 0.00010 -0.00006 -0.00008 -0.00002 0.00005 0.00013 0.00008 -0.00016 0.00000 0.00006 -0.00001 -0.00002 0.00006 -0.00010 -0.00099 -0.00082 0.00112 0.00110 0.00104 -0.00104 -0.00104 -0.00127 -0.00117 -0.00135 0.00100 0.00114 0.00040 0.00042 0.00033 0.00001 0.00005 0.00005 0.00034 0.00038 0.00038 -0.00016 0.00000 -0.00007 -0.00035 -0.00019 -0.00025 0.00074 0.00071 0.00073 0.00094 0.00091 0.00093 -0.00023 -0.00024 -0.00029 -0.00105 -0.00105 -0.00111 0.00002 -0.00004 -0.00003 0.00082 0.00075 0.00077 0.00048 0.00029 -0.00034 -0.00053 0.00018 0.00016 0.00026 0.00014 0.00013 0.00022 0.00010 0.00008 0.00018 0.00021 0.00022 0.00020 0.00012 0.00013 0.00011 0.00016 0.00017 0.00015 0.00070 0.00075 0.00077 0.00060 0.00064 0.00066 0.00064 0.00068 0.00070 -0.00001 -0.00007 -0.00007 -0.00005 -0.00011 -0.00011 -0.00011 -0.00016 -0.00016 -0.00019 -0.00016 -0.00001 0.00002 0.00014 0.00009 -0.00003 -0.00008 -0.00123 -0.00093 -0.00119 -0.00089 -0.00113 -0.00083 0.00029 0.00024 -0.00001 -0.00005 -0.00024 -0.00020 0.00005 0.00009 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 0.00007 0.00007 -0.00006 -0.00005 -0.00002 -0.00001 0.00013 -0.00003 0.00008 -0.00007 -0.00003 0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00001 -0.00005 -0.00005 -0.00019 0.00012 -0.00003 -0.00009 0.00006 -0.00007 0.00007 3.47065 2.67532 2.79858 2.66024 2.79570 2.68207 2.80465 2.80389 2.80782 2.80581 2.79290 2.81035 2.67470 2.90923 2.11676 2.09082 2.90226 2.08603 2.11573 2.08684 2.10839 2.10567 2.07865 2.91399 2.12141 2.09496 2.93566 2.09139 2.09078 2.70005 2.70232 2.87724 2.09241 2.09567 2.67206 2.67960 2.65548 2.66330 2.06795 2.67471 2.06943 2.66154 2.06971 2.67238 2.06791 2.66900 2.07050 2.06810 2.69148 2.68700 2.09172 2.08026 2.08686 2.09265 2.08306 2.08020 2.08939 2.08065 2.08813 2.00814 2.04464 1.97310 1.91765 1.94723 1.97567 1.94320 2.07291 2.08678 1.93884 1.94826 1.89566 1.89335 1.90095 1.88556 1.92923 1.90499 1.94453 1.89516 1.89982 1.88905 1.91490 1.90544 1.94917 1.90216 1.89651 1.89504 1.92883 1.91114 1.91657 1.90079 1.91305 1.89301 1.98047 1.94630 1.87101 1.90649 1.89258 1.86217 1.94844 1.93639 1.89684 1.89341 1.91989 1.86721 2.14260 2.12057 2.01920 1.96976 1.90331 1.89346 1.91489 1.91558 1.86371 2.11006 2.10025 2.07241 2.10498 2.03285 2.14364 2.13086 2.07083 2.08124 2.11591 2.11263 2.05457 2.10381 2.11747 2.06191 2.09260 2.08289 2.10725 2.10223 2.08398 2.09682 2.07724 2.09286 2.11302 2.06133 2.11175 2.10728 2.03795 2.14961 2.09229 2.11048 2.09919 2.07345 1.92035 1.83868 1.93563 1.91702 1.92015 1.93061 1.92080 1.93706 1.83192 1.92098 1.91601 1.93538 1.92073 1.84319 1.92469 1.92220 1.92389 1.92774 -2.10855 1.11319 1.11017 -3.10770 -1.01830 2.28516 -0.94436 -1.08682 1.04395 3.13580 1.26395 -1.86578 1.07661 -3.13240 -1.04956 -1.01707 1.09865 -3.10743 3.06021 -1.10725 0.96985 1.00557 3.08885 -1.10920 -3.08787 -1.00459 1.08054 -2.92389 1.19745 -0.83484 1.18553 -0.97631 -3.00859 -0.99057 -3.07403 1.11337 2.76256 0.67910 -1.41669 0.99290 -1.10096 3.10548 -2.76569 1.42364 -0.65311 -2.75404 0.34219 1.04970 -2.13725 1.00682 3.09229 -1.12874 -1.14081 0.94466 3.00681 3.09403 -1.10368 0.95847 -0.99351 1.10655 -3.10818 -3.08272 -0.98266 1.08580 1.14757 -3.03555 -0.96709 3.01445 -1.15452 0.89380 -1.08536 1.02885 3.07718 0.93773 3.05195 -1.18292 3.13451 1.00169 -1.02198 0.99549 -1.13732 3.12219 -1.04143 3.10894 1.08527 0.05598 3.13241 -3.04269 0.03373 -3.11031 0.05595 -0.01104 -3.12797 -1.86704 1.24142 0.25926 -2.91547 2.30197 -0.87276 3.13365 -0.02132 0.02467 -3.13029 -3.12582 0.02000 -0.01665 3.12917 3.05075 -0.05916 -0.02819 -3.13810 -0.01697 -3.13964 3.09982 -0.02285 3.06232 0.00561 -0.06633 -3.12304 -3.08330 -0.02164 0.05420 3.11586 -0.00150 -3.13010 3.10796 -0.02064 0.02341 -3.13133 -3.13725 -0.00880 -0.01902 3.11088 -3.07836 0.05155 0.03560 -3.09438 3.08664 -0.04334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000015 0.007671 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.086827e-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 R55 R56 R57 R58 R59 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 16 23 26 24 27 25 28 7 8 11 9 10 13 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 16 17 15 41 42 18 19 20 21 43 24 44 23 45 22 46 22 47 48 25 25 49 50 51 52 53 54 55 56 57 1.8366 1.4158 1.4809 1.4077 1.4794 1.4192 1.4842 1.4838 1.4858 1.4847 1.478 1.4872 1.4154 1.5395 1.1201 1.1064 1.5358 1.1039 1.1196 1.1043 1.1157 1.1143 1.1 1.542 1.1226 1.1086 1.5534 1.1067 1.1064 1.4288 1.43 1.5225 1.1073 1.109 1.414 1.418 1.4052 1.4094 1.0943 1.4154 1.0951 1.4084 1.0953 1.4142 1.0943 1.4124 1.0957 1.0944 1.4242 1.4219 1.1069 1.1008 1.1043 1.1074 1.1023 1.1008 1.1057 1.101 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A104 A105 23 24 25 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 12 12 37 11 11 11 14 14 39 6 6 16 12 12 12 15 15 41 14 14 18 1 1 13 13 13 21 15 15 24 15 15 23 16 16 22 17 17 22 20 20 21 2 2 19 3 3 18 4 4 23 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 8 11 11 10 13 13 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 16 17 17 15 41 42 41 42 42 18 19 19 13 20 20 21 43 43 24 44 44 23 45 45 22 46 46 22 47 47 21 48 48 19 25 25 18 25 25 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.0484 117.1596 113.0728 109.8732 111.5679 113.2124 111.3329 118.759 119.5501 111.0897 111.6254 108.6161 108.4785 108.9156 108.0342 110.5307 109.1496 111.415 108.5797 108.8581 108.2357 109.7211 109.1733 111.6803 108.9831 108.6611 108.5749 110.5165 109.5008 109.8084 108.9029 109.6119 108.4636 113.4763 111.5217 107.195 109.2267 108.4392 106.6954 111.6412 110.9443 108.6835 108.4818 110.0011 106.9821 122.7618 121.5028 115.6889 112.857 109.0519 108.4924 109.7135 109.7554 106.7798 120.8954 120.3424 118.7352 120.6072 116.4709 122.8235 122.0895 118.6538 119.2418 121.2367 121.0489 117.7102 120.5406 121.3243 118.1346 119.8972 119.3417 120.7358 120.4509 119.4004 120.1397 119.015 119.9136 121.0672 118.105 120.9901 120.7436 116.7564 123.173 119.8796 120.9263 120.2758 118.7946 110.0329 105.3487 110.9024 109.8357 110.0105 110.619 110.0582 110.9862 104.9586 110.0562 109.7749 110.8986 110.0493 105.6033 110.277 110.1348 110.2276 110.4572 -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 = -0.0001|-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|-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 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 6 6 17 17 6 6 16 16 12 12 41 41 42 42 14 14 19 19 14 14 18 18 1 1 13 13 13 13 43 43 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 2 2 19 19 3 3 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 19 25 49 50 51 18 25 52 53 54 23 24 55 56 57 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 16 17 16 17 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 1 20 1 20 21 43 21 43 18 19 18 19 18 19 24 44 24 44 23 45 23 45 22 46 22 46 22 47 22 47 3 25 3 25 2 25 2 25 21 48 21 48 20 48 20 48 4 24 4 24 4 23 4 -120.7545 63.8281 63.5438 -178.1216 -58.4036 130.9901 -54.0481 -62.1975 59.8809 179.745 72.362 -106.9668 61.6622 -179.4971 -60.1544 -58.2739 62.9453 -178.0453 175.3179 -63.4628 55.5465 57.6244 176.9786 -63.5484 -176.902 -57.5478 61.9252 -167.569 68.5682 -47.8742 67.8724 -55.9904 -172.4328 -56.7421 -176.1153 63.808 158.3429 38.9696 -81.1071 56.8877 -63.0776 177.9323 -158.509 81.5257 -37.4644 -157.8223 19.5895 60.1633 -122.4249 57.6762 177.166 -64.6871 -65.3721 54.1178 172.2647 177.269 -63.2411 54.9058 -56.9358 63.3881 -178.097 -176.6338 -56.3098 62.205 65.7419 -173.9342 -55.4193 172.675 -66.1918 51.1672 -62.2211 58.9121 176.2711 53.6916 174.8248 -67.8162 179.5946 57.3966 -58.5512 57.0406 -65.1575 178.8948 -59.6636 178.1384 62.1906 3.2185 179.4831 -174.3329 1.9317 -178.2155 3.2006 -0.6306 -179.2145 -106.9031 71.1813 14.9226 -166.993 131.9574 -49.9581 179.5286 -1.2353 1.414 -179.35 -179.0823 1.1572 -0.9569 179.2826 174.7928 -3.3921 -1.6158 -179.8007 -0.9733 -179.8892 177.6025 -1.3134 175.4611 0.3243 -3.7996 -178.9364 -176.6674 -1.2381 3.1006 178.5298 -0.0845 -179.3436 178.0747 -1.1844 1.3404 -179.4094 -179.7518 -0.5016 -1.087 178.2516 -176.3836 2.955 2.0446 -177.2984 176.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 375.6999999999997 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -2.9339 0.6527 1.3630 3.3002 -137.2663 -169.5249 -171.6750 11.8651 0.2993 -2.2473 22.2224 -10.0361 -12.1863 11.8651 0.2993 -2.2473 -425.5448 30.1385 13.4166 -47.1798 -9.3092 150.5050 -66.6624 30.0369 10.3543 4.3858 -24571.3935 -2284.4014 -1549.5360 230.5249 704.6214 168.9992 -114.1303 349.3816 -35.9087 -4984.6567 -4997.4003 -633.8249 34.8456 107.5143 1.0667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.6999999999997 AuxInfo=1/0/N:26,27,28,22,21,12,14,20,17,11,7,8,9,10,19,18,15,16,13,23,24,25,1,5,6,2,3,4/E:(1,2)(11,12)(13,14)(15,16)(20,21)(26,27)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s14;s1s13;s13;s15;s15;s16;s17;s20s21;s2s19;s3s18;s4s23s24;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3699976 0.0422342 0.0409513 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= 317 317 317 317 317 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 26565 NPrTT= 133029 LenC2= 18667 LenP2D= 55629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.79D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1648.77260619381 -1648.88310130454 -0.110495110725 -1649.15097424775 -0.267872943215 -1649.17201991572 -0.021045667969 -1649.21537148919 -0.043351573466 -1649.21646851033 -0.001097021150 -1649.21655237590 -0.000083865563 -1649.21657722028 -0.000024844387 -1649.21670032324 -0.000123102952 -1649.21670554171 -0.000005218478 -1649.21670370160 0.000001840117 -1649.21670638711 -0.000002685514 -1649.21670642612 -0.000000039012 -1649.21670642754 -0.000000001415 -1649.21670642766 -0.000000000122 -1649.21670642762 0.000000000039 -1649.21670643 16 1.643107454586e+03 -9.095113519345e+03 3.187789692289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15428564e+00 2.56779134e-01 5.36262015e-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 54 55 56 57 17 8 8 8 7 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 1 1 1 1 -0.016508036 -0.031744438 -0.029958608 -0.005748262 0.010183957 0.005303480 -0.004060038 -0.011625556 -0.003727088 -0.008443353 -0.004314470 0.009056803 0.004878777 -0.001288410 -0.018572904 -0.001571279 0.010966731 0.016340354 -0.002113869 0.003278054 0.011429789 -0.004794074 0.003185502 0.011696201 0.002932082 -0.004103944 -0.009493296 -0.001787742 -0.007232130 -0.009043428 0.002710902 0.004620092 0.016226486 0.003516633 0.002156415 -0.001714329 -0.010662798 0.000081722 -0.013059211 -0.001265029 0.001029785 -0.005280804 0.001855408 0.004153578 -0.010376839 0.012802959 0.017738118 0.021185168 -0.004257893 0.004897219 -0.000346525 -0.000992901 0.005512155 0.002482083 0.000070021 -0.005377727 -0.002085579 0.004685865 -0.006147181 0.000445240 0.005159742 0.007527707 0.007310669 0.009229965 -0.000463380 0.004881750 0.015454796 0.002715399 -0.011256831 0.014993214 0.007926060 -0.008928615 0.014672846 0.001936150 -0.002151171 0.003789192 0.008783565 0.007823290 0.005281429 -0.011140205 -0.000427582 -0.002449938 -0.004616911 0.010615881 0.001067089 -0.003087836 -0.001617540 -0.000062157 -0.002494137 0.001021539 0.003846506 0.002199157 -0.000798720 0.002061259 0.001349473 -0.003131046 -0.001842607 -0.002752058 0.001563372 -0.002588958 -0.000815159 0.001024334 0.000368285 0.003053211 -0.000572375 -0.000032373 0.004341203 -0.002004762 0.001745782 -0.003706755 -0.003040723 0.000990554 -0.002053205 0.002430006 -0.001771894 0.000206870 -0.002305754 0.001062311 0.000528014 -0.003568452 0.001002113 -0.001528420 0.001535968 0.001436423 -0.000085027 0.002349795 -0.002594674 0.003212917 -0.000259696 0.000984898 -0.003796528 -0.002691522 0.000209756 0.004472053 0.000852146 0.000787148 -0.002397121 -0.001373022 0.001549216 0.002733919 0.002660287 0.004424329 -0.000912594 0.001557290 -0.001486599 -0.001011129 0.003849955 -0.006082690 0.001065621 0.006089922 -0.009107174 -0.000071499 0.004056857 -0.001416199 -0.002247945 0.003313005 -0.008844123 -0.003923206 0.002390367 -0.005571486 -0.005819941 0.003179541 -0.003404262 -0.002630813 -0.008218381 -0.009987722 0.000340548 -0.002617174 -0.004121371 0.007192530 -0.004049598 0.031744438 0.007039955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1649.24336055052 -1649.24384541439 -0.000484863872 -1649.24383683515 0.000008579234 -1649.24385142842 -0.000014593272 -1649.24421330732 -0.000361878896 -1649.24421850473 -0.000005197408 -1649.24421706648 0.000001438254 -1649.24421906591 -0.000001999437 -1649.24421912344 -0.000000057532 -1649.24421912420 -0.000000000757 -1649.24421912423 -0.000000000032 -1649.24421912438 -0.000000000148 -1649.24421912 12 1.642009184775e+03 -9.028718831893e+03 3.155144407287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697586 -18.782274 -18.778129 -18.776238 -14.011852 -13.989537 -9.959637 -9.958815 -9.958307 -9.955283 -9.953535 -9.940072 -9.937298 -9.932657 -9.928654 -9.923157 -9.920986 -9.918417 -9.916194 -9.914076 -9.913930 -9.909289 -9.907676 -9.906336 -9.899399 -9.897326 -9.897273 -9.892783 -9.176619 -7.002226 -6.988839 -6.988328 -0.965288 -0.949078 -0.937793 -0.873374 -0.834508 -0.792118 -0.775289 -0.752571 -0.720165 -0.695895 -0.691930 -0.682245 -0.672699 -0.664184 -0.642605 -0.629468 -0.612883 -0.610128 -0.589166 -0.583171 -0.553562 -0.537960 -0.535502 -0.529541 -0.512057 -0.499858 -0.477546 -0.466896 -0.455122 -0.445993 -0.439952 -0.431999 -0.427877 -0.419404 -0.415106 -0.412837 -0.410038 -0.406405 -0.399677 -0.398758 -0.393785 -0.392869 -0.388362 -0.381658 -0.378936 -0.378711 -0.373016 -0.365472 -0.359555 -0.347856 -0.342303 -0.336622 -0.332634 -0.328658 -0.323535 -0.320909 -0.316632 -0.311205 -0.307587 -0.302279 -0.298173 -0.296317 -0.292355 -0.282370 -0.281524 -0.272286 -0.260384 -0.249541 -0.244408 -0.233048 -0.218743 -0.217450 -0.198097 -0.189318 -0.171037 -0.165748 -0.041673 -0.035065 -0.033331 -0.029347 -0.012348 0.023868 0.055550 0.062081 0.074123 0.081564 0.084901 0.085134 0.089705 0.094519 0.105174 0.106809 0.109061 0.114851 0.119087 0.123048 0.128948 0.130123 0.131784 0.134490 0.137589 0.141395 0.145162 0.148355 0.152635 0.153149 0.158575 0.159515 0.165308 0.171940 0.172509 0.174398 0.175606 0.178407 0.181367 0.184784 0.186147 0.186951 0.190355 0.196972 0.197866 0.203897 0.206077 0.207967 0.212837 0.220243 0.222108 0.225527 0.229480 0.230904 0.236840 0.239416 0.245353 0.250362 0.254743 0.256124 0.262330 0.270177 0.278238 0.282377 0.284660 0.292168 0.297149 0.302269 0.308185 0.310684 0.312692 0.320233 0.322127 0.322870 0.325348 0.329982 0.336974 0.343568 0.349984 0.351136 0.354916 0.358045 0.363418 0.368940 0.372675 0.380518 0.381317 0.388218 0.389965 0.395633 0.399431 0.403026 0.406372 0.410094 0.414343 0.420662 0.426252 0.428030 0.433506 0.434490 0.442816 0.452050 0.461916 0.463159 0.474321 0.477971 0.478779 0.486551 0.490988 0.498538 0.504704 0.523513 0.533185 0.538976 0.540302 0.557935 0.573535 0.575204 0.586028 0.592408 0.604026 0.607668 0.617430 0.620598 0.631858 0.637899 0.647057 0.656478 0.671803 0.686965 0.703458 0.725089 0.736985 0.745257 0.756632 0.762906 0.772513 0.793243 0.802976 0.811897 0.827741 0.835705 0.844216 0.853799 0.865460 0.870154 0.874892 0.886968 0.901037 0.904865 0.912255 0.919863 0.925985 0.933910 0.938016 0.955039 0.956809 0.966577 0.973252 0.981011 0.998584 1.003265 1.014435 1.018536 1.023793 1.033792 1.038827 1.055752 1.062210 1.066550 1.075632 1.086793 1.089047 1.106258 1.112113 1.120961 1.124481 1.131102 1.142100 1.144610 1.151939 1.165565 1.168132 1.168342 1.171622 1.176489 1.181709 1.190844 1.205716 1.213839 1.214496 1.263456 1.273494 1.290099 1.313975 1.320372 1.360609 1.404502 1.451339 1.470722 1.529399 1.580776 1.603788 1.712935 1.748395 1.778062 5.895958 5.918653 5.953615 8.839865 22.286031 22.321095 22.509748 22.521138 22.530583 22.536210 22.536985 22.550350 22.572641 22.577313 22.585360 22.588392 22.628962 22.651183 22.659869 22.669705 22.677836 22.681842 22.685621 22.713130 22.772871 22.797737 31.552810 31.578572 41.543960 41.561788 41.578747 217.743603 137.016876 29.117700 29.117525 29.117357 22.047248 22.049116 15.955752 15.955875 15.955440 15.954802 15.956378 15.958524 15.958493 15.958480 15.957378 15.957246 15.957268 15.958245 15.957233 15.955540 15.954945 15.955667 15.954712 15.956107 15.956817 15.953166 15.953449 15.957289 21.398108 20.479342 20.497124 20.497472 2.407772 2.536816 2.650415 1.715588 1.776612 2.034983 1.567269 2.182304 1.474354 1.476882 1.619060 1.712181 1.667297 1.929297 1.621243 1.625560 1.648154 1.652461 1.492515 1.615318 1.498746 1.631412 1.641884 1.494912 1.496399 1.354511 1.220428 1.580205 1.335717 1.570576 1.378384 1.336699 1.421374 1.232852 1.275141 1.243283 1.198998 1.232522 1.240551 1.303942 1.258079 1.295278 1.386331 1.293478 1.212703 1.547911 1.197722 1.207888 1.197966 1.149826 1.249000 1.301624 1.360406 1.332470 1.301493 1.411088 1.411176 1.275611 1.364764 1.719551 1.693825 1.595449 1.494956 1.434205 1.608079 1.865674 2.324496 2.136039 1.313266 1.952781 1.559001 2.163636 1.725879 1.875826 1.674254 1.641572 1.502184 1.574945 1.663289 1.609545 2.587316 2.010188 1.907844 1.974194 1.405542 1.222594 1.478530 1.582641 1.464194 1.426992 1.188565 1.214097 1.401975 1.387725 1.240662 1.322130 1.262852 1.206964 1.324143 1.359451 1.275728 1.369578 1.277577 1.377745 1.182608 1.073493 1.192707 1.296859 1.436745 1.365858 1.459363 1.381002 1.364747 1.393362 1.296359 1.268399 1.337985 1.367553 1.421435 1.238851 1.403969 1.453378 1.570989 2.024468 1.638273 1.669264 1.506941 1.364842 1.554966 1.119095 1.470177 1.349384 1.614454 1.420787 1.608770 1.474439 1.616725 1.474085 1.406099 1.603105 1.617060 1.529208 1.493013 1.488267 1.767222 1.601397 2.136661 1.874422 1.802539 1.870071 1.826891 1.825434 1.525168 1.633321 1.738917 1.859440 1.807118 1.910124 1.894285 1.949583 1.746481 1.612716 1.598528 1.969869 2.209784 1.999753 2.137716 1.763541 2.246849 1.827811 1.717951 1.937834 2.030277 2.228908 1.996550 2.045507 2.010029 2.019808 1.772518 1.879819 2.062705 2.271697 2.220935 1.713267 2.404914 2.160004 1.751011 1.775601 1.976842 1.982032 2.584900 2.081012 2.169538 2.552865 2.162584 2.259176 2.729133 2.322857 3.305343 1.937104 2.072891 2.154316 2.322740 2.243199 2.288013 3.006429 2.295107 2.680840 2.480113 2.601800 2.531869 2.406924 2.382210 2.531953 2.724474 2.543766 2.450867 2.683238 2.756026 2.655549 2.837038 2.752731 2.834285 2.999396 2.864161 2.876769 2.833813 2.831466 2.865451 2.869295 2.921544 2.726502 2.924084 2.882578 2.703476 2.902364 2.942285 2.937991 2.817074 2.977657 3.012387 2.669848 2.907897 2.783127 2.856524 2.653261 2.787989 2.805666 2.786907 2.703300 2.659398 2.772644 2.701285 2.824286 2.705642 2.642179 2.742191 2.729922 2.875698 2.733085 2.819695 2.735530 2.739681 2.835074 2.742345 2.781664 2.765358 2.907042 2.852748 2.832614 2.806413 2.843513 2.812156 2.920544 2.981949 2.954218 3.120628 4.231173 3.797391 5.380901 5.414179 5.452366 16.517304 16.581102 16.512509 34.870717 57.408724 57.405649 57.404984 57.392551 57.391487 57.392996 57.408620 57.413436 57.406291 57.411003 57.410930 57.409007 57.380627 57.393515 57.399790 57.396727 57.392235 57.391559 57.377751 57.399167 57.381806 57.385057 80.072058 80.070009 105.843321 105.840835 105.840268 561.951793 1.642009184775D+03 PT32653.100S 2017-11-20T03:42:18.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74381 1.22405 0.97435 1.00969 1.08797 0.91837 1.80109 1.79330 1.79467 0.22706 0.22771 0.22787 0.90641 0.80772 0.82179 0.89859 0.74444 0.78825 1.13227 0.85940 0.94278 0.88846 1.19363 1.15567 1.10676 0.34393 0.36518 0.27221 1.13227 0.85940 0.94278 0.88846 1.21274 1.03886 1.20443 0.36663 0.22949 0.38544 1.13228 0.85944 0.93521 0.92128 0.94884 1.33745 1.16582 0.14613 0.45444 0.40352 1.15955 0.83070 0.84065 0.78657 0.90149 0.93354 1.13303 0.08307 0.07949 0.33875 1.15939 0.83077 0.82618 0.81462 0.90550 0.95103 1.15597 0.06347 0.09628 0.37115 1.17435 0.81412 0.73071 0.64329 0.83298 0.89898 0.89255 0.06589 0.16305 0.16417 1.17433 0.81415 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74383 1.22402 0.97463 1.01020 1.08654 0.92917 1.79898 1.78835 1.80023 0.22759 0.22854 0.22800 0.87496 0.73876 0.88579 0.89037 0.69892 0.93787 1.13233 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0.07170 1.17437 0.81431 0.74794 0.69208 0.95190 0.83419 0.84058 0.19532 0.13273 0.14100 1.17439 0.81430 0.74688 0.69583 0.78596 0.88969 0.94686 0.11347 0.16006 0.19687 0.50920 0.30207 0.51537 0.27656 0.51673 0.27569 0.50870 0.29648 0.51425 0.26049 0.51087 0.28705 0.51124 0.27530 0.51248 0.25594 0.51108 0.31079 0.51598 0.28098 0.51550 0.26472 0.51251 0.26207 0.51396 0.27751 0.51183 0.28476 0.51752 0.23354 0.51198 0.22833 0.51172 0.23038 0.51206 0.23692 0.51583 0.25839 0.51513 0.25217 0.51285 0.26754 0.51421 0.25847 0.50899 0.23695 0.51290 0.27410 0.50790 0.23058 0.51427 0.25834 0.51225 0.25558 0.51445 0.26056 0.50992 0.23794 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 54 55 56 57 Cl O O O N 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 H H H H -0.066763 -0.306100 -0.292285 -0.312391 -0.075434 -0.165886 -0.369558 -0.348038 -0.419018 -0.414133 -0.334322 -0.408007 0.532771 -0.556452 0.614784 -0.297999 -0.340790 -0.617217 -0.569740 -0.222045 -0.242778 -0.247704 0.266576 0.260020 0.010795 -0.527677 -0.524426 -0.524298 0.188731 0.208069 0.207580 0.194819 0.225251 0.202075 0.213465 0.231580 0.178138 0.203042 0.219780 0.225422 0.208531 0.203406 0.248941 0.259696 0.257905 0.251026 0.225780 0.232702 0.219608 0.227318 0.254059 0.212996 0.261514 0.227387 0.232163 0.224990 0.252139 0.00000 -2.90203376e-01 5.26499129e-01 5.58326585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7376 1.3382 1.4191 2.0854 -159.7888 -169.6202 -170.8617 13.2522 -6.7579 -3.9828 6.9681 -2.8633 -4.1048 13.2522 -6.7579 -3.9828 -199.0743 31.7004 -0.2418 -32.0617 52.6019 130.2702 -68.5167 31.4434 -0.0314 2.8658 -26258.0593 -2239.3954 -1532.2974 17.3202 60.0955 16.3329 -96.5924 -283.4288 -35.4043 -5101.4900 -5225.5692 -652.8243 -83.3834 -34.4380 -157.9934 0 -1649.2442191 7.593E-9 2.476E-5 5.1806201,-2.12882,-3.0518001,9.8526994,-5.0243059,-2.9611357 C01 [X(C22H29Cl1N2O3)] -0.2902034 0.5264991 0.5583266 @ -0.000011923 0.000024056 0.000015253 0.000088049 -0.000044728 -0.000026255 -0.000021892 -0.000010656 -0.000006508 -0.000112069 -0.000059683 0.000066230 0.000013942 0.000048442 0.000020118 -0.000020007 0.000021373 0.000039627 0.000005289 -0.000003833 -0.000018227 -0.000010541 -0.000030623 0.000011699 0.000023374 -0.000008756 -0.000018804 0.000037006 0.000005531 -0.000041638 -0.000038318 -0.000030990 -0.000039906 0.000012605 -0.000005651 0.000042331 0.000029431 -0.000001504 0.000001374 -0.000007739 0.000007660 -0.000035307 -0.000026610 -0.000055378 0.000009243 -0.000022593 -0.000032715 -0.000020814 0.000006724 -0.000015842 -0.000000202 -0.000008487 -0.000007139 0.000012259 -0.000019150 0.000042540 0.000016692 0.000019510 0.000032824 0.000008282 0.000002459 0.000025254 -0.000007853 -0.000029057 -0.000015839 -0.000007974 -0.000023026 0.000096190 0.000043476 0.000012683 0.000029949 0.000019698 0.000080835 -0.000008161 -0.000095487 -0.000021017 -0.000016185 0.000012008 0.000042617 -0.000001227 0.000037126 0.000036475 0.000011103 -0.000015284 -0.000000708 -0.000007852 -0.000007445 -0.000005776 -0.000006202 -0.000000964 -0.000007595 0.000003217 -0.000007620 0.000010272 -0.000006390 -0.000001261 -0.000004599 -0.000008493 0.000002694 -0.000011992 0.000000036 0.000004732 0.000005957 0.000000400 0.000007853 0.000000867 -0.000013477 0.000003517 0.000017243 0.000009383 0.000006904 -0.000007533 -0.000006384 -0.000008096 0.000003708 0.000010139 0.000003686 0.000002362 0.000002139 -0.000013174 0.000002637 -0.000005448 0.000007939 0.000001640 -0.000002202 0.000006839 -0.000012140 -0.000005632 -0.000010320 0.000009556 0.000010225 0.000003506 0.000007338 -0.000009992 -0.000009484 -0.000000617 -0.000004125 -0.000001387 0.000001667 -0.000013082 -0.000002575 0.000001458 -0.000004760 -0.000006327 -0.000001697 0.000014526 -0.000013416 -0.000009064 0.000001757 -0.000005212 0.000008920 0.000022383 0.000005443 -0.000003217 0.000015034 -0.000006363 -0.000008338 -0.000011689 -0.000006570 -0.000028122 0.000009228 0.000014276 -0.000005357 -0.000006181 0.000000374 -0.000000217 0.000008463 0.000004557 -0.000005225 0.000008964 0.000006735 375.6999999999997 AuxInfo=1/0/N:26,27,28,22,21,12,14,20,17,11,7,8,9,10,19,18,15,16,13,23,24,25,1,5,6,2,3,4/E:(1,2)(11,12)(13,14)(15,16)(20,21)(26,27)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s14;s1s13;s13;s15;s15;s16;s17;s20s21;s2s19;s3s18;s4s23s24;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211212 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H29ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.6999999999997 0 1 AuxInfo=1/0/N:26,27,28,22,21,12,14,20,17,11,7,8,9,10,19,18,15,16,13,23,24,25,1,5,6,2,3,4/E:(1,2)(11,12)(13,14)(15,16)(20,21)(26,27)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s14;s1s13;s13;s15;s15;s16;s17;s20s21;s2s19;s3s18;s4s23s24;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18133.inp" -scrdir="/scratch/" chk=000211212-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 000211212 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 35 16 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 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 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 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| 0.000345 0.000071 0.080805 0.022912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.157690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.3209856884 346 800 346 108 108 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 57 57 57 1.00e+00 60 F C22H29ClN2O3 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 0 0 0 0 375.6999999999997 AuxInfo=1/0/N:26,27,28,22,21,12,14,20,17,11,7,8,9,10,19,18,15,16,13,23,24,25,1,5,6,2,3,4/E:(1,2)(11,12)(13,14)(15,16)(20,21)(26,27)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s14;s1s13;s13;s15;s15;s16;s17;s20s21;s2s19;s3s18;s4s23s24;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3699976 0.0422342 0.0409513 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= 26565 NPrTT= 133029 LenC2= 18667 LenP2D= 55629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.79D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 317 317 317 317 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1648.82967551088 -1648.92502968564 -0.095354174759 -1649.17502780319 -0.249998117546 -1649.20405102977 -0.029023226585 -1649.24234942649 -0.038298396720 -1649.24393151389 -0.001582087400 -1649.24405052507 -0.000119011173 -1649.24408228295 -0.000031757886 -1649.24405438992 0.000027893034 -1649.24405981073 -0.000005420808 -1649.24405753753 0.000002273199 -1649.24406095105 -0.000003413519 -1649.24406100132 -0.000000050270 -1649.24406100245 -0.000000001137 -1649.24406100259 -0.000000000133 -1649.24406100269 -0.000000000100 -1649.24406100 16 1.642010192877e+03 -9.028720569155e+03 3.155145329587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 939524096 MDV= 939278259 LenX= 939278259 LenY= 939158102 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523176 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= 580000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 5.31D+02 1.10D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.64D+02 2.31D+00. 171 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 5.53D-01 5.65D-02. 171 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 1.98D-04 9.31D-04. 100 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 3.30D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 2.94D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.40D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 794 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.157 -19.727 267.736 -1.612 5.803 201.831 547.492 -45.177 528.856 1.366 21.335 346.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9167.800S 2017-11-20T04:21:06.000+01:00 -100.69761 -18.78226 -18.77812 -18.77623 -14.01182 -13.98951 -9.95961 -9.95881 -9.95828 -9.95526 -9.95352 -9.94007 -9.93730 -9.93265 -9.92865 -9.92315 -9.92097 -9.91841 -9.91619 -9.91405 -9.91393 -9.90928 -9.90767 -9.90633 -9.89939 -9.89731 -9.89724 -9.89279 -9.17664 -7.00224 -6.98886 -6.98835 -0.96528 -0.94907 -0.93779 -0.87336 -0.83450 -0.79212 -0.77526 -0.75257 -0.72016 -0.69590 -0.69192 -0.68224 -0.67269 -0.66418 -0.64260 -0.62946 -0.61288 -0.61012 -0.58916 -0.58317 -0.55356 -0.53795 -0.53550 -0.52954 -0.51205 -0.49985 -0.47754 -0.46688 -0.45511 -0.44599 -0.43995 -0.43200 -0.42788 -0.41940 -0.41510 -0.41283 -0.41003 -0.40640 -0.39967 -0.39875 -0.39378 -0.39287 -0.38836 -0.38165 -0.37893 -0.37871 -0.37301 -0.36547 -0.35956 -0.34785 -0.34230 -0.33662 -0.33263 -0.32865 -0.32353 -0.32091 -0.31663 -0.31120 -0.30759 -0.30228 -0.29817 -0.29631 -0.29235 -0.28237 -0.28153 -0.27228 -0.26040 -0.24954 -0.24440 -0.23304 -0.21874 -0.21744 -0.19809 -0.18931 -0.17103 -0.16574 -0.04167 -0.03506 -0.03332 -0.02934 -0.01234 0.02389 0.05555 0.06209 0.07413 0.08158 0.08490 0.08516 0.08971 0.09453 0.10518 0.10683 0.10908 0.11486 0.11909 0.12305 0.12896 0.13013 0.13179 0.13449 0.13759 0.14140 0.14517 0.14836 0.15264 0.15316 0.15860 0.15952 0.16531 0.17195 0.17251 0.17441 0.17562 0.17841 0.18137 0.18478 0.18615 0.18695 0.19035 0.19698 0.19787 0.20390 0.20609 0.20798 0.21285 0.22027 0.22212 0.22553 0.22949 0.23094 0.23685 0.23943 0.24536 0.25037 0.25476 0.25617 0.26236 0.27021 0.27831 0.28243 0.28467 0.29220 0.29719 0.30229 0.30823 0.31071 0.31270 0.32025 0.32214 0.32289 0.32535 0.33000 0.33699 0.34357 0.35000 0.35114 0.35495 0.35808 0.36342 0.36895 0.37266 0.38052 0.38132 0.38823 0.38998 0.39565 0.39943 0.40310 0.40638 0.41017 0.41437 0.42067 0.42637 0.42804 0.43354 0.43447 0.44285 0.45209 0.46192 0.46315 0.47434 0.47798 0.47879 0.48659 0.49100 0.49854 0.50470 0.52355 0.53321 0.53900 0.54031 0.55794 0.57355 0.57522 0.58605 0.59238 0.60403 0.60766 0.61742 0.62057 0.63184 0.63788 0.64706 0.65648 0.67182 0.68696 0.70348 0.72508 0.73701 0.74530 0.75663 0.76292 0.77252 0.79327 0.80300 0.81189 0.82777 0.83571 0.84423 0.85386 0.86548 0.87017 0.87493 0.88697 0.90106 0.90489 0.91227 0.91987 0.92599 0.93391 0.93803 0.95507 0.95681 0.96658 0.97326 0.98101 0.99859 1.00326 1.01442 1.01856 1.02380 1.03380 1.03882 1.05577 1.06226 1.06655 1.07564 1.08678 1.08904 1.10627 1.11210 1.12097 1.12449 1.13109 1.14211 1.14462 1.15194 1.16558 1.16813 1.16835 1.17163 1.17652 1.18172 1.19084 1.20573 1.21385 1.21450 1.26348 1.27351 1.29010 1.31397 1.32037 1.36062 1.40452 1.45133 1.47072 1.52941 1.58082 1.60382 1.71292 1.74840 1.77805 5.89591 5.91864 5.95358 8.83985 22.28604 22.32112 22.50976 22.52114 22.53059 22.53621 22.53699 22.55036 22.57265 22.57732 22.58537 22.58841 22.62897 22.65119 22.65988 22.66972 22.67785 22.68185 22.68563 22.71315 22.77288 22.79776 31.55283 31.57860 41.54397 41.56180 41.57876 217.74358 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 54 55 56 57 Cl O O O N 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 H H H H -0.066686 -0.306165 -0.292335 -0.312430 -0.075067 -0.165890 -0.369765 -0.348233 -0.419069 -0.414156 -0.334646 -0.407884 0.533242 -0.556724 0.615028 -0.298107 -0.341062 -0.617159 -0.569926 -0.221981 -0.242795 -0.247781 0.266847 0.260097 0.010732 -0.527743 -0.524374 -0.524194 0.188747 0.208131 0.207592 0.194848 0.225246 0.202060 0.213434 0.231602 0.178183 0.203094 0.219768 0.225412 0.208574 0.203455 0.248972 0.259633 0.257943 0.250988 0.225790 0.232745 0.219606 0.227325 0.254049 0.212970 0.261481 0.227383 0.232146 0.224947 0.252104 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.066686 -0.306165 -0.292335 -0.312430 -0.075067 -0.165890 0.027113 0.054208 0.008237 0.030880 0.046632 0.037297 0.533242 -0.144695 0.615028 -0.298107 -0.092090 -0.357526 -0.311983 0.029006 -0.017005 -0.015036 0.266847 0.260097 0.010732 0.173237 0.177461 0.185003 0.00000 -2.80068509e-01 -6.26653726e-01 -4.49778049e-01 3.74157074e+02 -1.97272580e+01 2.67735535e+02 -1.61198679e+00 5.80306333e+00 2.01830734e+02 -9.1948 -5.6881 -2.5985 -0.0012 0.0012 0.0015 4.9335 8.8662 16.1677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.3207 6.8011 16.0117 30.9220 50.3304 56.6631 67.0051 70.5809 80.3717 88.8609 96.2120 101.1701 117.7741 130.4540 148.9786 160.6803 163.0444 170.3490 173.8375 188.8848 202.8319 230.3478 238.2992 253.6271 260.5400 273.4364 285.9656 294.2995 317.9555 324.5367 325.0481 366.0079 370.0850 399.7311 411.7728 441.4656 446.6447 471.4118 473.9025 489.3384 514.7867 535.8353 548.5990 575.5898 591.5714 622.2743 641.9597 652.3988 657.7481 710.7079 728.1884 732.5052 751.7332 760.0524 765.0004 772.7202 839.4890 849.8462 853.3178 868.2512 882.6325 889.8673 901.6572 924.8095 927.2981 940.8515 949.0078 969.2446 998.9564 1007.1446 1012.7519 1023.1825 1037.8321 1041.4726 1052.0257 1064.1677 1067.5938 1074.9294 1096.6687 1110.9087 1112.2597 1113.4997 1114.5277 1120.5905 1131.9997 1144.9602 1150.7759 1156.1368 1157.8824 1159.6695 1171.8272 1185.4029 1195.8833 1206.1352 1213.1855 1236.8732 1249.2220 1264.2649 1272.4576 1280.9493 1290.1859 1299.3460 1305.9760 1334.2289 1339.0546 1344.1271 1358.5613 1359.9275 1366.8525 1369.6932 1377.7194 1394.5349 1398.3955 1417.2928 1428.0037 1435.1849 1439.0822 1451.7618 1453.9389 1455.8536 1457.7628 1459.1612 1459.9240 1463.1215 1464.3571 1468.4935 1473.6258 1476.1239 1481.5977 1484.2507 1486.6790 1487.6270 1559.3432 1570.9046 1606.3522 1608.2106 2828.7507 2856.6956 2869.3389 2902.7346 2920.8613 2970.8322 2971.5723 2973.2382 2975.5591 2990.2679 2999.1294 3024.6630 3026.4845 3052.6664 3054.1668 3061.9667 3069.6163 3075.3499 3079.7353 3101.7023 3118.2643 3119.6380 3124.7026 3131.8940 3146.8556 3149.6706 3151.8194 3159.3750 3173.8225 5.5413 5.0415 4.9902 5.4911 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