Gaussian 09 GINC-KIMIK2105 CBGUSER 000027333 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1821999999998 2 1 AuxInfo=1/0/N:17,18,19,20,21,22,13,14,9,10,15,16,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.4,18.4/rA:56OOOON4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s1s3;s2s4;s11;s12s13;s3s7;s4s8;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7853.inp" -scrdir="/scratch/" chk=000027333.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027333 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 16 16 16 16 14 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 11 8 12 11 15 12 16 9 17 18 19 10 20 21 22 9 15 23 10 16 24 25 26 27 28 13 29 14 30 14 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 1.4304 1.4344 1.4305 1.4345 1.434 1.4274 1.4339 1.4275 1.4814 1.5358 1.536 1.5358 1.4814 1.5359 1.5358 1.536 1.5136 1.5096 1.0943 1.5137 1.5095 1.0944 1.0962 1.0968 1.0962 1.0969 1.5166 1.0957 1.5166 1.0957 1.5287 1.0967 1.0967 1.0968 1.0968 1.096 1.0931 1.096 1.0933 1.094 1.0939 1.0939 1.0939 1.0924 1.0949 1.0939 1.0959 1.0921 1.0923 1.096 1.0939 1.0924 1.0949 1.0938 1.0939 1.0939 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A106 A107 A108 A109 A110 A111 A112 7 8 11 12 9 9 9 17 17 18 10 10 10 20 20 21 1 1 1 9 9 15 2 2 2 10 10 16 5 5 5 7 7 25 6 6 6 8 8 27 1 1 1 3 3 13 2 2 2 4 4 14 11 11 11 14 14 31 12 12 12 13 13 33 3 3 3 7 7 35 4 4 4 8 8 37 5 5 5 39 39 40 5 5 5 42 42 43 5 5 5 45 45 46 6 6 6 48 48 49 6 6 6 51 51 52 6 6 6 54 54 55 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 12 15 16 17 18 19 18 19 19 20 21 22 21 22 22 9 15 23 15 23 23 10 16 24 16 24 24 7 25 26 25 26 26 8 27 28 27 28 28 3 13 29 13 29 29 4 14 30 14 30 30 14 31 32 31 32 32 13 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 104.6263 104.6194 104.1484 104.1506 110.9006 110.886 110.9 108.0116 108.0065 108.0123 110.8998 110.8957 110.8956 108.0094 108.0019 108.0143 110.6328 103.0961 107.8278 113.9876 113.5063 107.1101 110.6276 103.0966 107.8269 113.9859 113.5043 107.12 109.204 108.3438 107.6064 111.2454 111.4148 108.9102 109.2019 108.3398 107.6097 111.2448 111.419 108.9094 109.9497 109.9456 108.1678 109.3906 108.4853 110.8768 109.9492 109.943 108.1557 109.3901 108.4897 110.888 111.6261 108.8645 109.692 109.8754 110.3897 106.237 111.6185 109.689 108.8681 110.3884 109.873 106.2489 102.8467 108.0438 110.5551 112.4164 113.4172 109.2926 102.8434 108.0446 110.5568 112.421 113.4184 109.2879 108.0263 108.9612 108.0253 110.4873 110.6214 110.6319 108.4402 110.4533 107.9509 111.5429 110.0145 108.3758 109.267 107.5382 110.5721 108.7424 113.8563 106.635 110.5669 107.5398 109.2688 106.6427 113.8513 108.742 110.4529 107.9576 108.4401 108.3759 111.5408 110.0106 108.0303 108.0279 108.9623 110.6308 110.6192 110.4836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 11 11 11 7 7 7 12 12 12 8 8 8 15 15 15 11 11 11 16 16 16 12 12 12 17 17 17 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 9 9 9 17 17 17 19 19 19 9 9 9 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 1 1 1 15 15 15 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 16 16 16 24 24 24 2 2 2 10 10 10 24 24 24 1 1 1 3 3 3 29 29 29 2 2 2 4 4 4 30 30 30 11 11 11 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 7 7 7 11 11 11 8 8 8 12 12 12 11 11 11 15 15 15 12 12 12 16 16 16 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 15 23 3 13 29 10 16 24 4 14 30 1 13 29 7 35 36 2 14 30 8 37 38 7 25 26 7 25 26 7 25 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 8 27 28 8 27 28 8 27 28 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 5 25 26 5 25 26 5 25 26 3 35 36 3 35 36 3 35 36 6 27 28 6 27 28 6 27 28 4 37 38 4 37 38 4 37 38 14 31 32 14 31 32 14 31 32 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 34 -151.7989 -29.5501 83.5362 9.6314 -110.8636 127.9331 -151.8 -29.5556 83.5417 9.6298 -110.8626 127.9294 15.674 136.5036 -102.4316 -33.1459 85.9089 -154.5358 15.6804 136.5061 -102.4129 -33.1568 85.902 -154.547 179.9968 -58.6879 58.9212 -60.0043 61.3111 178.9201 59.995 -178.6896 -61.0806 59.1301 179.1958 -60.565 -62.5684 57.4973 177.7365 -179.1574 -59.0917 61.1475 -49.3229 73.1888 -168.4841 72.3847 -165.1036 -46.7765 -171.03 -48.5183 69.8088 43.1218 160.9901 -82.9511 -78.591 39.2772 155.336 164.8204 -77.3114 38.7474 60.0037 -178.6854 -61.0776 -59.9983 61.3126 178.9203 179.9962 -58.6929 58.9149 -82.9498 160.9841 43.1145 38.7588 -77.3072 164.8231 155.3466 39.2806 -78.5891 73.1822 -168.4868 -49.3266 -48.5289 69.8021 -171.0377 -165.1086 -46.7776 72.3826 -60.5681 59.1418 179.2046 61.1381 -179.152 -59.0892 177.7227 -62.5674 57.4953 -66.0953 174.3678 52.6332 178.2754 58.7385 -62.996 55.2713 -64.2656 173.9999 39.6107 -76.3489 159.031 159.5778 43.6182 -81.0019 -73.9989 170.0416 45.4215 -66.0991 174.3707 52.6347 178.2756 58.7454 -62.9906 55.2612 -64.2691 173.995 39.6202 -76.3405 159.0411 159.5804 43.6197 -80.9986 -73.9924 170.0469 45.4285 -59.4569 62.0057 177.8626 179.7111 -58.8263 57.0305 60.1082 -178.4292 -62.5724 -59.4514 177.877 62.0056 179.7191 57.0475 -58.8239 60.104 -62.5675 -178.439 178.8214 -58.9079 57.9486 57.9464 -179.7829 -62.9265 -58.8978 63.3729 -179.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17685 LenP2D= 53903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.73D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00152 0.00215 0.00230 0.00230 0.00237 0.00301 0.00333 0.00390 0.00473 0.00547 0.00594 0.00733 0.00751 0.00945 0.01330 0.01629 0.03616 0.03740 0.03774 0.03981 0.04288 0.04420 0.04496 0.04745 0.04819 0.04890 0.04894 0.04902 0.04919 0.04940 0.04990 0.05006 0.05022 0.05246 0.05264 0.05368 0.05609 0.05648 0.05719 0.05752 0.05754 0.05782 0.05795 0.05801 0.05807 0.05816 0.05855 0.05858 0.05881 0.05922 0.06021 0.06208 0.06942 0.07065 0.07706 0.07731 0.08409 0.08465 0.08944 0.08995 0.09891 0.09976 0.10708 0.10745 0.11072 0.11128 0.12226 0.12341 0.12549 0.12625 0.14394 0.14597 0.14658 0.14693 0.15473 0.15553 0.15749 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16059 0.16065 0.16166 0.16188 0.16351 0.16441 0.17120 0.20152 0.20483 0.21013 0.21943 0.22275 0.24463 0.26973 0.27604 0.28375 0.28884 0.28888 0.28895 0.29197 0.29326 0.29490 0.29605 0.29777 0.30566 0.30700 0.31525 0.32595 0.33103 0.34030 0.34040 0.34043 0.34044 0.34045 0.34111 0.34114 0.34133 0.34135 0.34154 0.34163 0.34194 0.34239 0.34254 0.34288 0.34317 0.34325 0.34350 0.34360 0.34363 0.34364 0.34365 0.34367 0.34373 0.34379 0.34408 0.34446 0.34486 0.34531 0.34546 0.34551 0.34585 0.34778 0.35157 0.35681 0.36186 0.37722 0.38025 0.38814 0.40076 0.41068 0.41235 0.42724 RFO step: Lambda=-1.41701848D-08. 1 2 3 0.00193123 0.00000146 0.00000000 0.00000083 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A106 A107 A108 A109 A110 A111 A112 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 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0.00004 -0.00004 -0.00005 0.00001 -0.00001 0.00005 0.00010 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00010 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00011 0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00011 0.00008 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00078 0.00067 0.00078 -0.00039 -0.00035 -0.00033 0.00078 0.00067 0.00078 -0.00038 -0.00035 -0.00032 -0.00006 -0.00008 -0.00001 0.00048 0.00052 0.00047 -0.00007 -0.00009 -0.00001 0.00048 0.00052 0.00047 -0.00046 -0.00043 -0.00040 -0.00046 -0.00043 -0.00040 -0.00045 -0.00042 -0.00039 -0.00027 -0.00025 -0.00026 -0.00032 -0.00029 -0.00031 -0.00023 -0.00020 -0.00021 0.00006 0.00007 0.00005 0.00010 0.00011 0.00009 0.00000 0.00001 -0.00001 0.00002 0.00010 0.00015 -0.00001 0.00007 0.00011 0.00008 0.00016 0.00021 -0.00041 -0.00040 -0.00037 -0.00042 -0.00041 -0.00038 -0.00041 -0.00040 -0.00038 0.00016 0.00011 0.00004 0.00022 0.00017 0.00009 0.00013 0.00008 0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00006 -0.00006 0.00005 0.00003 0.00004 -0.00027 -0.00028 -0.00025 -0.00021 -0.00022 -0.00019 -0.00030 -0.00032 -0.00029 -0.00046 -0.00051 -0.00042 -0.00044 -0.00050 -0.00041 -0.00046 -0.00052 -0.00043 -0.00072 -0.00078 -0.00070 -0.00075 -0.00082 -0.00074 -0.00078 -0.00084 -0.00076 -0.00050 -0.00053 -0.00045 -0.00049 -0.00052 -0.00044 -0.00050 -0.00054 -0.00045 -0.00071 -0.00078 -0.00070 -0.00075 -0.00081 -0.00073 -0.00077 -0.00084 -0.00076 -0.00081 -0.00083 -0.00082 -0.00078 -0.00081 -0.00080 -0.00089 -0.00092 -0.00091 -0.00081 -0.00083 -0.00084 -0.00078 -0.00080 -0.00081 -0.00090 -0.00091 -0.00092 0.00067 0.00066 0.00072 0.00072 0.00071 0.00077 0.00066 0.00064 0.00071 2.80701 2.85877 2.80701 2.85877 2.74083 2.77576 2.74082 2.77576 2.93167 2.89550 2.88748 2.89866 2.93167 2.89866 2.88748 2.89550 2.90065 2.95574 2.08711 2.90065 2.95574 2.08712 2.08980 2.08585 2.08980 2.08585 2.87487 2.10286 2.87487 2.10286 2.91991 2.08487 2.09370 2.09370 2.08487 2.09756 2.07693 2.09756 2.07693 2.08033 2.07974 2.08002 2.08063 2.07716 2.08009 2.08057 2.08027 2.07665 2.07665 2.08027 2.08057 2.07716 2.08009 2.08063 2.08002 2.08033 2.07974 1.86650 1.86650 1.83505 1.83506 1.88062 1.94371 1.92827 1.90072 1.90144 1.90828 1.92829 1.94371 1.88061 1.90828 1.90143 1.90072 1.95489 1.82317 1.87975 1.93473 1.94825 1.91834 1.95490 1.82317 1.87975 1.93473 1.94825 1.91833 2.03242 1.85083 1.85059 1.90023 1.92670 1.89811 2.03243 1.85081 1.85060 1.90022 1.92671 1.89811 1.82405 1.95695 1.86041 1.91679 1.93354 1.96650 1.82405 1.95696 1.86041 1.91679 1.93354 1.96650 1.96909 1.89882 1.84931 1.94133 1.92584 1.87490 1.96910 1.84931 1.89882 1.92584 1.94133 1.87490 1.79570 1.93138 1.87254 1.95083 1.98719 1.92089 1.79570 1.93138 1.87254 1.95083 1.98719 1.92089 1.90817 1.90164 1.90461 1.91613 1.91890 1.91423 1.90959 1.90914 1.89295 1.92724 1.91259 1.91196 1.89627 1.89272 1.89298 1.91631 1.91773 1.94684 1.89298 1.89272 1.89627 1.94684 1.91773 1.91631 1.90914 1.89295 1.90959 1.91196 1.92724 1.91259 1.90461 1.90817 1.90164 1.91890 1.91423 1.91613 -2.12452 -0.02930 2.00996 -0.38809 -2.46340 1.66022 -2.12454 -0.02932 2.00993 -0.38807 -2.46338 1.66024 0.67599 2.77831 -1.32137 -0.68549 1.40078 -2.78655 0.67598 2.77830 -1.32138 -0.68550 1.40078 -2.78655 -2.90203 -0.78550 1.23057 -0.81855 1.29798 -2.96914 1.30576 -2.86090 -0.84483 1.16929 -3.01975 -0.93003 -0.94133 1.15282 -3.04065 -3.02144 -0.92729 1.16243 -0.89153 1.22169 -2.97703 1.17996 -2.99001 -0.90554 -3.02740 -0.91418 1.17029 1.15106 -3.04997 -0.93295 -0.91164 1.17051 -2.99565 -2.98703 -0.90488 1.21214 1.30583 -2.86085 -0.84479 -0.81848 1.29802 -2.96910 -2.90196 -0.78545 1.23061 -0.93297 -3.04999 1.15104 1.21213 -0.90489 -2.98704 -2.99567 1.17049 -0.91166 1.22167 -2.97704 -0.89154 -0.91422 1.17025 -3.02743 -2.99004 -0.90557 1.17993 -0.93005 1.16927 -3.01976 1.16242 -3.02144 -0.92729 -3.04066 -0.94134 1.15281 -1.10741 3.08561 1.00321 -3.13620 1.05682 -1.02559 1.00210 -1.08806 3.11271 0.42839 -1.64434 2.44869 2.53707 0.46434 -1.72581 -1.58402 2.62644 0.43629 -1.10747 3.08558 1.00318 -3.13627 1.05678 -1.02562 1.00205 -1.08809 3.11270 0.42840 -1.64434 2.44870 2.53709 0.46436 -1.72579 -1.58400 2.62645 0.43630 -1.11709 1.04591 3.05710 -3.13690 -0.97390 1.03729 0.98186 -3.13832 -1.12714 -1.11710 3.05709 1.04590 -3.13691 1.03728 -0.97391 0.98185 -1.12715 -3.13833 -2.77153 -0.70676 1.37227 1.37227 -2.84615 -0.76712 -0.70676 1.35800 -2.84615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.008276 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.270224e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 11 8 12 11 15 12 16 9 17 18 19 10 20 21 22 9 15 23 10 16 24 25 26 27 28 13 29 14 30 14 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 1.4854 1.5128 1.4854 1.5128 1.4504 1.4689 1.4504 1.4689 1.5514 1.5323 1.528 1.5339 1.5514 1.5339 1.528 1.5323 1.5349 1.5641 1.1045 1.5349 1.5641 1.1045 1.1059 1.1038 1.1059 1.1038 1.5213 1.1128 1.5213 1.1128 1.5451 1.1033 1.1079 1.1079 1.1033 1.11 1.0991 1.11 1.0991 1.1009 1.1005 1.1007 1.101 1.0992 1.1007 1.101 1.1008 1.0989 1.0989 1.1008 1.101 1.0992 1.1007 1.101 1.1007 1.1009 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 A108 A109 A110 A111 A112 7 8 11 12 9 9 9 17 17 18 10 10 10 20 20 21 1 1 1 9 9 15 2 2 2 10 10 16 5 5 5 7 7 25 6 6 6 8 8 27 1 1 1 3 3 13 2 2 2 4 4 14 11 11 11 14 14 31 12 12 12 13 13 33 3 3 3 7 7 35 4 4 4 8 8 37 5 5 5 39 39 40 5 5 5 42 42 43 5 5 5 45 45 46 6 6 6 48 48 49 6 6 6 51 51 52 6 6 6 54 54 55 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 12 15 16 17 18 19 18 19 19 20 21 22 21 22 22 9 15 23 15 23 23 10 16 24 16 24 24 7 25 26 25 26 26 8 27 28 27 28 28 3 13 29 13 29 29 4 14 30 14 30 30 14 31 32 31 32 32 13 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 106.9424 106.9426 105.1342 105.1342 107.7502 111.3641 110.4789 108.9055 108.9466 109.3389 110.4794 111.3643 107.75 109.3388 108.9463 108.9053 112.0072 104.4571 107.7019 110.8585 111.6263 109.9084 112.0075 104.457 107.702 110.8586 111.6263 109.908 116.4486 106.0424 106.0265 108.8757 110.3968 108.7551 116.4491 106.0421 106.0267 108.8753 110.397 108.7549 104.5106 112.1254 106.5981 109.8255 110.7785 112.6709 104.5107 112.1255 106.5981 109.8254 110.7785 112.6709 112.8186 108.7973 105.9598 111.2306 110.3416 107.4212 112.8187 105.9597 108.7973 110.3416 111.2306 107.4211 102.8803 110.659 107.2904 111.7748 113.8591 110.0612 102.8803 110.659 107.2904 111.7749 113.859 110.0612 109.3287 108.954 109.1251 109.7865 109.9464 109.6794 109.4125 109.3845 108.4595 110.4225 109.5822 109.548 108.6492 108.4455 108.4584 109.792 109.8843 111.5438 108.4585 108.4453 108.6491 111.5438 109.8843 109.792 109.3846 108.4594 109.4125 109.5479 110.4226 109.5822 109.1251 109.3288 108.954 109.9464 109.6793 109.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 11 11 11 7 7 7 12 12 12 8 8 8 15 15 15 11 11 11 16 16 16 12 12 12 17 17 17 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 9 9 9 17 17 17 19 19 19 9 9 9 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 1 1 1 15 15 15 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 16 16 16 24 24 24 2 2 2 10 10 10 24 24 24 1 1 1 3 3 3 29 29 29 2 2 2 4 4 4 30 30 30 11 11 11 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 7 7 7 11 11 11 8 8 8 12 12 12 11 11 11 15 15 15 12 12 12 16 16 16 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 15 23 3 13 29 10 16 24 4 14 30 1 13 29 7 35 36 2 14 30 8 37 38 7 25 26 7 25 26 7 25 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 8 27 28 8 27 28 8 27 28 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 5 25 26 5 25 26 5 25 26 3 35 36 3 35 36 3 35 36 6 27 28 6 27 28 6 27 28 4 37 38 4 37 38 4 37 38 14 31 32 14 31 32 14 31 32 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 -121.7709 -1.7175 115.1173 -22.2138 -141.122 95.1427 -121.7718 -1.7183 115.1161 -22.2131 -141.1212 95.1434 38.735 159.1902 -75.7087 -39.3031 80.2287 -159.6841 38.7346 159.1899 -75.7091 -39.3032 80.2287 -159.6841 -166.248 -44.9813 70.5292 -46.873 74.3936 -170.0959 74.8402 -163.8932 -48.3827 67.011 -173.0046 -53.2719 -53.9159 66.0685 -174.1988 -173.1027 -53.1183 66.6144 -51.0843 69.9933 -170.5743 67.6011 -171.3213 -51.8889 -173.4571 -52.3795 67.0529 65.9501 -174.7559 -53.4623 -52.2325 67.0615 -171.6448 -171.1487 -51.8547 69.439 74.8422 -163.8916 -48.3814 -46.8715 74.3947 -170.095 -166.2462 -44.98 70.5303 -53.4645 -174.7582 65.9479 69.4373 -51.8564 -171.1503 -171.6468 67.0595 -52.2344 69.9955 -170.5723 -51.0823 -52.3781 67.0541 -173.4559 -171.3194 -51.8872 67.6028 -53.2726 67.0104 -173.0052 66.6141 -173.103 -53.1186 -174.1995 -53.9165 66.0679 -63.4237 176.822 57.504 -179.6658 60.58 -58.7381 57.4423 -62.3119 178.37 24.5858 -94.1691 140.3401 145.4066 26.6517 -98.8391 -90.7129 150.5322 25.0414 -63.4247 176.8214 57.5037 -179.6669 60.5793 -58.7385 57.4416 -62.3122 178.37 24.5863 -94.1687 140.3405 145.4075 26.6525 -98.8383 -90.7123 150.5328 25.042 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:17,18,19,20,21,22,13,14,9,10,15,16,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.4,18.4/rA:56OOOON4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s1s3;s2s4;s11;s12s13;s3s7;s4s8;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3436996 0.1586171 0.1341299 -14.37151 -10.19247 -10.19246 -10.19168 -10.19167 -10.19025 -10.19025 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-0.09686 -0.63412 -0.68597 -0.31970 0.18636 -0.82004 -0.06674 -0.75801 0.10142 0.15613 0.05386 0.07903 0.18057 -0.22489 -0.06609 0.07930 0.11101 -0.02570 0.02822 -0.10708 -0.06738 0.39723 0.30929 0.26124 -0.05817 -0.24342 -0.13207 -0.66288 0.12862 0.72656 0.65213 0.55261 -0.00585 0.24763 0.09990 -0.10827 -0.24615 0.34197 0.14870 -0.20937 0.21311 -0.01593 -0.26117 -0.27562 -0.19539 -0.00684 -0.06383 -0.22615 -0.02540 0.68245 0.33726 0.20321 0.55505 0.26298 0.28024 0.30978 0.48695 -0.79464 -0.65932 0.37838 0.15035 -0.51547 -0.27935 0.15778 0.04112 0.04545 0.32421 0.28572 0.09443 -0.03681 -0.33180 -0.00450 -0.33359 -0.54748 0.63088 -0.02688 -0.10071 0.77397 0.42587 -0.51472 -0.87433 -0.49414 -0.86515 0.44505 1.18627 -0.75888 -0.50654 -0.12465 -0.87960 -0.15469 0.03906 0.19089 0.53739 0.62687 -0.23188 0.15808 -0.16544 0.02552 0.19576 0.01330 -0.04301 0.03197 0.07691 -0.03139 0.14211 -0.00877 0.07380 0.04234 0.00285 0.00693 -0.06931 -0.09323 -0.01968 -0.05929 -0.03871 0.04095 0.00519 -0.00406 0.02332 -0.10309 0.08715 0.06690 0.04602 0.04893 0.01755 -0.00737 -0.02348 0.01956 0.00048 -0.00596 0.02475 -0.02352 0.00011 0.00387 0.00361 -0.00166 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0002 15.0433 -0.0004 15.0433 4.5803 -85.8307 -115.3858 -0.0002 18.1712 0.0020 70.1257 -20.2853 -49.8404 -0.0002 18.1712 0.0020 0.0031 61.8694 0.0022 0.0148 184.0837 -0.0061 -0.0006 40.5796 0.0024 39.4356 -4598.6354 -2359.7895 -1195.6013 -0.0237 189.0193 0.0346 0.0192 42.0294 0.0052 -1099.7725 -1080.2767 -639.3398 0.0176 162.9368 0.0035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:17,18,19,20,21,22,13,14,9,10,15,16,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.4,18.4/rA:56OOOON4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s1s3;s2s4;s11;s12s13;s3s7;s4s8;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5189606 0.0857301 0.0826432 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= 277 277 278 278 279 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 15757 LenP2D= 47261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.48D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1038.14176405240 -1038.22950179414 -0.087737741739 -1038.48772851142 -0.258226717282 -1038.50018080862 -0.012452297198 -1038.50513520002 -0.004954391404 -1038.50526373546 -0.000128535440 -1038.50528876090 -0.000025025435 -1038.50605089331 -0.000762132411 -1038.50605194677 -0.000001053462 -1038.50605201038 -0.000000063610 -1038.50605227049 -0.000000260115 -1038.50605227989 -0.000000009399 -1038.50605228048 -0.000000000587 -1038.50605228056 -0.000000000083 -1038.50605228058 -0.000000000012 -1038.50605228 15 1.035198935776e+03 -6.622149231718e+03 2.427435989247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306702. IVT= 271526 IEndB= 271526 NGot= 2818572288 MDV= 1952334227 LenX= 1952334227 LenY= 1952250842 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88409131e-05 5.91849191e+00 -1.70495466e-04 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 8 8 8 8 7 7 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 1 1 1 1 1 -0.003718906 0.002101397 -0.019835977 0.003695616 0.002060924 0.019767579 0.011883092 -0.001488288 0.017699674 -0.011808456 -0.001459061 -0.017759173 0.020027302 0.025492107 -0.020605914 -0.019973192 0.025471479 0.020726095 -0.015265352 0.013930739 0.012750118 0.015252020 0.013941653 -0.012701671 -0.001775452 -0.010200045 0.009355170 0.001804273 -0.010198137 -0.009382435 0.031989303 -0.045691369 -0.004806155 -0.031986267 -0.045592089 0.004866823 0.004159121 -0.001193314 0.000249482 -0.004161086 -0.001191448 -0.000229309 -0.028720898 0.000999904 0.013729425 0.028702732 0.000999145 -0.013816251 0.000745054 -0.005537698 0.006467646 -0.005110764 0.003207187 -0.006327736 0.001009461 0.015629524 -0.014579896 -0.001042883 0.015571243 0.014548338 0.005049732 0.003257087 0.006343431 -0.000816608 -0.005528525 -0.006371351 0.001499813 0.009904120 0.006808402 -0.001471432 0.009874670 -0.006804015 -0.002800200 0.001489696 0.004091914 -0.002166987 -0.004452404 -0.000324356 0.002785141 0.001468451 -0.004071627 0.002135931 -0.004430353 0.000303113 -0.003057489 -0.004673242 -0.008097454 0.003043087 -0.004694463 0.008105043 0.000743712 0.005412767 0.004833338 -0.001158869 -0.005893952 0.002994840 0.001156099 -0.005869783 -0.002995578 -0.000728478 0.005373539 -0.004825896 -0.011140409 0.001615838 -0.004176344 0.000657386 -0.000786211 0.006083884 0.011135141 0.001612679 0.004185931 -0.000682938 -0.000820062 -0.006016123 -0.004284103 0.003047643 0.001527328 0.000530650 0.002195489 -0.002480894 -0.003612775 -0.000943860 -0.003067992 -0.000320459 0.002286737 0.004223668 0.000726457 -0.002900274 0.002709149 0.000184550 0.003968634 -0.002068748 0.003005098 -0.004472440 0.001673474 -0.002538723 0.005360559 -0.004041000 -0.003300852 -0.008411370 0.002491625 0.003371522 -0.008380622 -0.002449781 0.002533938 0.005358085 0.004028335 -0.003025286 -0.004432494 -0.001694417 -0.000730764 -0.002894726 -0.002708451 -0.000170967 0.003925292 0.002044872 0.000343775 0.002308714 -0.004270551 0.003595024 -0.000935495 0.003031424 0.004313272 0.003059261 -0.001561460 -0.000507706 0.002147163 0.002430434 0.045691369 0.010215104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.57894259516 -1038.57895192306 -0.000009327895 -1038.57895188826 0.000000034800 -1038.57895196109 -0.000000072832 -1038.57895196468 -0.000000003585 -1038.57895196494 -0.000000000259 -1038.57895196497 -0.000000000033 -1038.57895196 7 1.033505059265e+03 -6.295242317450e+03 2.267061333986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306702. IVT= 271526 IEndB= 271526 NGot= 2818572288 MDV= 1952334227 LenX= 1952334227 LenY= 1952250842 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.969989 -18.969988 -18.966507 -18.966505 -14.345272 -14.345272 -10.186945 -10.186937 -10.173428 -10.173428 -10.172672 -10.172671 -10.157054 -10.157053 -10.156068 -10.156067 -10.147290 -10.147289 -10.146925 -10.146923 -10.085466 -10.085382 -1.183168 -1.182827 -1.142904 -1.142899 -1.095317 -1.095315 -0.946440 -0.938973 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0.21679 0.51538 0.25949 0.51538 0.25949 0.50839 0.24360 0.50690 0.26480 0.50690 0.26480 0.50839 0.24361 0.51145 0.26977 0.51047 0.21539 0.51145 0.26977 0.51047 0.21539 0.50678 0.22030 0.50589 0.22026 0.50691 0.21895 0.50747 0.21919 0.50796 0.20522 0.50616 0.22170 0.50774 0.23164 0.50743 0.23164 0.50057 0.18419 0.50057 0.18420 0.50743 0.23164 0.50774 0.23164 0.50796 0.20522 0.50616 0.22170 0.50747 0.21919 0.50691 0.21895 0.50678 0.22030 0.50589 0.22026 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 O O O O N N 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 H H H H H -0.318102 -0.318098 -0.222240 -0.222241 -0.097603 -0.097604 -0.071841 -0.071836 -0.376134 -0.376133 0.021658 0.021656 -0.395382 -0.395381 -0.351562 -0.351562 -0.549014 -0.579242 -0.564797 -0.564791 -0.579243 -0.549014 0.264638 0.264635 0.280860 0.274414 0.280858 0.274414 0.225136 0.225136 0.248008 0.228302 0.228302 0.248007 0.218782 0.274141 0.218782 0.274140 0.272917 0.273853 0.274133 0.273339 0.286812 0.272141 0.260616 0.260931 0.315238 0.315232 0.260931 0.260616 0.286812 0.272141 0.273339 0.274134 0.272917 0.273852 2.00000 -2.61978454e-05 3.14276107e+00 -1.09637216e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 7.9881 -0.0003 7.9881 161.9520 -103.6651 -103.5456 0.0086 54.7038 0.0013 177.0382 -88.5788 -88.4594 0.0086 54.7038 0.0013 -0.0060 -54.8520 -0.0083 0.0209 249.2209 -0.0129 -0.0054 7.8465 0.0046 74.3927 -4206.4385 -1029.4961 -1666.1117 0.0929 1068.7097 -0.1087 -0.0228 -491.9898 -0.0260 -1815.5278 -1644.9442 -446.1995 0.0430 -100.6582 -0.0382 0 -1038.578952 4.732E-9 8.029E-6 131.6235998,-65.8562032,-65.7673966,0.0064217,40.6709707,0.0009494 C01 [X(C16H34N2O4)] 0.0000238 2.1062563 -0.0001342 @ -0.000018620 0.000006075 0.000000729 0.000019448 0.000006751 0.000000997 -0.000003985 -0.000003450 -0.000011051 0.000004328 -0.000003373 0.000010890 0.000004786 -0.000014102 0.000021185 -0.000005006 -0.000014134 -0.000020903 0.000015446 0.000011757 -0.000008300 -0.000016042 0.000011607 0.000009082 -0.000014461 0.000000628 -0.000024194 0.000014085 0.000000599 0.000023694 0.000010900 -0.000014646 0.000018295 -0.000010273 -0.000014434 -0.000017909 0.000008994 -0.000003966 -0.000005509 -0.000008996 -0.000003991 0.000005651 0.000003554 -0.000010323 0.000009827 -0.000003304 -0.000010669 -0.000010123 0.000010532 -0.000000711 0.000006173 -0.000002970 -0.000000322 -0.000001178 -0.000005885 0.000025835 -0.000018229 0.000005818 0.000025164 0.000016551 0.000002595 -0.000000344 0.000001079 -0.000010063 -0.000001002 -0.000005901 -0.000006002 -0.000002308 -0.000001738 0.000005892 -0.000001731 0.000002118 0.000001067 0.000001878 -0.000000321 0.000000577 0.000000308 0.000002179 -0.000000893 0.000001738 0.000000042 -0.000000927 0.000000429 -0.000002083 -0.000004964 0.000009809 -0.000010361 0.000004858 0.000009832 0.000010418 -0.000005912 0.000004501 -0.000006769 -0.000005956 0.000001194 0.000003828 0.000006016 0.000001099 -0.000003901 0.000005955 0.000004593 0.000006771 -0.000000286 0.000004655 0.000002311 0.000003678 0.000002757 0.000000340 0.000000244 0.000004580 -0.000002311 -0.000003612 0.000002735 -0.000000407 -0.000001240 -0.000000673 -0.000003119 -0.000002795 -0.000000245 -0.000003125 -0.000000706 0.000001026 -0.000003637 0.000000327 -0.000000223 -0.000001268 -0.000000342 0.000002681 -0.000001193 0.000004415 -0.000000389 -0.000000725 0.000005778 -0.000008412 0.000002755 -0.000000734 -0.000003667 0.000006199 0.000001326 -0.000009636 -0.000000153 -0.000001683 -0.000009678 -0.000000328 0.000000257 -0.000003525 -0.000006326 -0.000005859 -0.000008301 -0.000002727 0.000000174 0.000002314 0.000000546 -0.000004406 -0.000000303 0.000000800 -0.000000211 -0.000000095 0.000001444 0.000000895 0.000001064 0.000003596 0.000001250 -0.000000618 0.000003171 0.000002936 -0.000000337 0.000003122 284.1821999999998 AuxInfo=1/0/N:17,18,19,20,21,22,13,14,9,10,15,16,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.4,18.4/rA:56OOOON4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s1s3;s2s4;s11;s12s13;s3s7;s4s8;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000027333 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C16H34N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 2 1 AuxInfo=1/0/N:17,18,19,20,21,22,13,14,9,10,15,16,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.4,18.4/rA:56OOOON4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s1s3;s2s4;s11;s12s13;s3s7;s4s8;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28688.inp" -scrdir="/scratch/" chk=000027333-Freq.chk nprocshared=8 mem=21GB #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 000027333 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 16 16 16 16 14 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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| 0.000568 0.000110 0.072048 0.023141 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.645328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.0969310243 288 664 288 87 87 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 56 56 56 1.00e+00 60 F C16H34N2O4(2+) 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 0 284.1821999999998 AuxInfo=1/0/N:17,18,19,20,21,22,13,14,9,10,15,16,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.4,18.4/rA:56OOOON4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s1s3;s2s4;s11;s12s13;s3s7;s4s8;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5189606 0.0857301 0.0826432 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= 20100 NPrTT= 99354 LenC2= 15757 LenP2D= 47261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.48D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1038.23252325632 -1038.29805437817 -0.065531121845 -1038.55873888584 -0.260684507673 -1038.57342416228 -0.014685276444 -1038.57860960551 -0.005185443230 -1038.57888940276 -0.000279797248 -1038.57891468906 -0.000025286298 -1038.57888286371 0.000031825349 -1038.57888295843 -0.000000094720 -1038.57888331709 -0.000000358656 -1038.57888342347 -0.000000106381 -1038.57888342605 -0.000000002583 -1038.57888342651 -0.000000000460 -1038.57888342658 -0.000000000065 -1038.57888343 14 1.033505330477e+03 -6.295242936906e+03 2.267061791978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307190. IVT= 272014 IEndB= 272014 NGot= 2818572288 MDV= 1952333739 LenX= 1952333739 LenY= 1952250354 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051476. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.68D+02 1.90D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 3.05D+01 7.26D-01. 168 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.20D-02 2.42D-02. 168 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 8.16D-06 2.62D-04. 61 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.25D-10 1.70D-06. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.50D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 736 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.373 0.427 181.292 0.000 0.000 166.017 308.204 3.255 295.092 0.000 0.000 274.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4125.700S 2017-04-30T05:13:00.000+02:00 -18.96999 -18.96999 -18.96651 -18.96651 -14.34529 -14.34529 -10.18693 -10.18693 -10.17342 -10.17342 -10.17265 -10.17265 -10.15705 -10.15705 -10.15607 -10.15607 -10.14728 -10.14728 -10.14692 -10.14692 -10.08544 -10.08536 -1.18316 -1.18282 -1.14291 -1.14290 -1.09531 -1.09531 -0.94643 -0.93896 -0.90669 -0.89320 -0.89265 -0.88705 -0.88684 -0.87264 -0.84769 -0.80856 -0.78682 -0.78000 -0.75637 -0.75616 -0.73841 -0.71394 -0.68953 -0.68841 -0.68391 -0.68348 -0.67642 -0.67542 -0.65688 -0.65441 -0.63690 -0.63609 -0.62249 -0.61109 -0.61014 -0.60573 -0.60446 -0.60375 -0.58552 -0.58180 -0.57869 -0.57454 -0.57432 -0.57194 -0.57104 -0.57029 -0.56834 -0.56831 -0.56467 -0.56422 -0.55772 -0.55738 -0.54637 -0.53843 -0.51503 -0.50750 -0.50393 -0.49412 -0.48088 -0.47624 -0.47501 -0.41898 -0.41873 -0.41193 -0.41000 -0.19942 -0.19936 -0.16413 -0.16365 -0.15054 -0.14913 -0.14485 -0.14470 -0.13907 -0.13801 -0.13088 -0.13065 -0.12871 -0.12356 -0.10636 -0.10467 -0.10304 -0.10074 -0.08871 -0.08516 -0.08445 -0.07765 -0.07663 -0.07340 -0.07017 -0.07006 -0.06466 -0.06326 -0.05664 -0.05494 -0.05136 -0.05116 -0.05008 -0.04664 -0.04486 -0.04446 -0.04055 -0.03683 -0.03621 -0.02388 -0.01553 -0.01393 -0.01333 -0.00807 -0.00526 0.00621 0.00693 0.01178 0.01592 0.02053 0.02469 0.02891 0.03019 0.03081 0.04703 0.05598 0.06776 0.07032 0.07359 0.07871 0.07920 0.08585 0.08745 0.09023 0.09055 0.09636 0.10021 0.10184 0.11010 0.11065 0.11205 0.11858 0.12147 0.12446 0.13318 0.13572 0.13665 0.14443 0.14653 0.15478 0.15740 0.16057 0.16930 0.17156 0.17601 0.17734 0.19328 0.19703 0.20849 0.21791 0.22498 0.23130 0.23502 0.24323 0.24586 0.26533 0.28604 0.28990 0.30163 0.30943 0.32489 0.33203 0.35656 0.35796 0.39263 0.43790 0.45079 0.47084 0.49045 0.50384 0.51106 0.53635 0.57687 0.58395 0.62204 0.63813 0.64033 0.65563 0.66456 0.67249 0.67828 0.69018 0.69384 0.71105 0.72047 0.72793 0.72898 0.74040 0.74511 0.74866 0.75748 0.76796 0.77137 0.79039 0.80034 0.82088 0.82751 0.84209 0.84290 0.85749 0.86464 0.86771 0.87620 0.87867 0.88331 0.90202 0.91219 0.91905 0.92253 0.92416 0.92711 0.93549 0.94092 0.94506 0.95705 0.95884 0.97000 0.97512 1.00299 1.00755 1.01138 1.01638 1.04254 1.05182 1.05643 1.06663 1.11279 1.11585 1.13474 1.13871 1.15737 1.16854 1.27569 1.33849 1.33876 1.56907 1.59516 1.60637 1.61960 22.22662 22.23603 22.26146 22.30577 22.31569 22.32720 22.35357 22.35364 22.36261 22.36391 22.38383 22.38395 22.42034 22.42288 22.43740 22.48978 31.22763 31.22784 41.34015 41.35026 41.35437 41.36299 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 O O O O N N 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 H H H H H -0.318193 -0.318190 -0.222206 -0.222207 -0.097906 -0.097907 -0.071569 -0.071563 -0.375766 -0.375766 0.021747 0.021744 -0.395357 -0.395356 -0.351563 -0.351563 -0.549020 -0.579117 -0.564742 -0.564736 -0.579117 -0.549020 0.264498 0.264495 0.280773 0.274308 0.280771 0.274309 0.225046 0.225046 0.247994 0.228250 0.228249 0.247994 0.218758 0.274138 0.218758 0.274137 0.272937 0.273867 0.274144 0.273335 0.286764 0.272116 0.260595 0.260918 0.315253 0.315247 0.260919 0.260595 0.286764 0.272116 0.273335 0.274145 0.272937 0.273866 2.00000 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 O O O N N C C C C C C C C C C C C C C C C -0.318193 -0.318190 -0.222206 -0.222207 -0.097906 -0.097907 0.192929 0.192932 0.179315 0.179313 0.246792 0.246790 0.080887 0.080886 0.141332 0.141331 0.271928 0.253098 0.272024 0.272025 0.253098 0.271928 2.00000 -6.38987411e-05 -4.50646494e-05 2.10619754e+00 2.32372869e+02 4.26506865e-01 1.81292146e+02 3.87966584e-05 -1.88743495e-05 1.66016665e+02 -12.5689 -10.8782 -4.1926 -0.0002 0.0006 0.0012 7.1618 12.9374 18.8146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.6339 12.8805 18.5295 24.9840 33.9450 61.5315 67.6103 90.2635 103.2473 123.3575 127.6637 167.3391 179.2805 205.5915 212.8777 217.5393 220.8489 258.2414 262.0834 271.4159 275.8312 282.1429 284.5685 293.4535 295.3701 317.3916 341.8352 344.3854 373.0307 396.0717 408.7466 430.1502 430.3379 468.0898 469.6215 491.9103 496.0187 501.4398 512.1442 641.0112 641.5100 648.8829 668.0517 714.1466 726.2393 727.9681 740.7221 820.3928 825.3364 847.6272 875.9017 876.9076 889.4260 892.6332 902.3462 925.1020 932.8692 940.6834 943.1089 950.8566 989.4569 1006.1260 1015.6676 1029.6126 1052.1431 1053.1864 1053.4145 1056.0566 1064.7631 1068.7001 1080.0766 1080.1534 1111.8597 1111.9531 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