Gaussian 09 GINC-KIMIK2029 CBGUSER 000239304 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:21,15,13,11,9,7,5,6,8,10,12,16,17,14,18,19,20,4,3,2,1/E:(12,13)(15,16)/CRV:17.3,18.2/rA:55OONN2CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s3;s3;s2s16;s2s17;s1s3s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20631.inp" -scrdir="/scratch/" chk=000239304.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 000239304 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 16 16 14 14 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 1 1 1 1 1 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 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 2 2 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 21 14 20 18 19 16 17 20 20 55 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 21 42 43 18 44 45 19 46 47 48 49 50 51 52 53 54 1.4592 1.4006 1.4415 1.4429 1.4967 1.4984 1.4219 1.2926 1.0105 1.5346 1.5347 1.1071 1.1071 1.5347 1.1072 1.1073 1.5347 1.1071 1.1071 1.5339 1.1071 1.1073 1.5347 1.1071 1.1071 1.5335 1.1094 1.1069 1.5345 1.1071 1.1071 1.5266 1.1075 1.1117 1.5352 1.1069 1.1069 1.1028 1.1036 1.5271 1.1076 1.1076 1.5365 1.1159 1.1115 1.5354 1.1115 1.1164 1.1044 1.1045 1.1045 1.1046 1.0959 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 16 16 17 20 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 1 1 1 12 12 40 13 13 13 21 21 42 3 3 3 18 18 44 3 3 3 19 19 46 2 2 2 16 16 48 2 2 2 17 17 50 1 1 3 15 15 15 52 52 53 1 2 3 3 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 21 21 21 21 21 21 20 19 17 20 20 55 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 21 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 3 4 4 52 53 54 53 54 54 118.0971 112.3616 112.3918 116.0021 115.0106 120.6932 111.4136 109.8993 109.9057 109.84 109.8437 105.785 111.425 109.8526 109.8572 109.9233 109.8852 105.7414 111.4345 109.8906 109.8868 109.8544 109.8524 105.7666 111.3196 109.8357 109.8033 110.0078 109.9277 105.7992 111.4381 109.8878 109.8904 109.8437 109.8465 105.7791 111.4529 110.1184 109.9554 109.2269 110.1366 105.7936 111.4375 109.8701 109.8673 109.8667 109.8649 105.7792 112.1501 110.4748 109.744 109.4314 108.8006 106.042 111.4919 109.9665 109.9646 109.7756 109.7738 105.7064 103.6246 109.1691 107.6745 113.145 112.2365 110.5892 111.7182 109.8577 109.8594 109.7035 109.7051 105.8268 108.1261 108.8612 111.7945 110.4397 110.3921 107.2267 108.1732 111.7582 108.8401 110.648 110.4382 106.978 110.6707 102.4883 109.0984 111.9702 111.8369 110.3664 110.7794 109.0372 102.4237 111.881 111.9613 110.3383 107.8025 128.1029 124.0243 111.6138 111.185 111.6116 107.4179 107.3683 107.4148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 19 19 19 18 18 18 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 55 55 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 42 42 42 43 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 20 20 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 40 41 3 4 16 48 49 17 50 51 18 44 45 18 44 45 19 46 47 19 46 47 1 4 1 4 1 3 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 21 42 43 21 42 43 21 42 43 52 53 54 52 53 54 52 53 54 2 48 49 2 48 49 2 48 49 2 50 51 2 50 51 2 50 51 169.7854 48.9589 -71.1422 -158.7416 18.2728 -59.6027 -179.1483 63.857 59.4663 -64.0795 179.0162 -56.9532 -176.9623 64.7661 167.834 47.8248 -70.4467 56.7935 -65.2542 176.8162 -167.5279 70.4244 -47.5053 -23.84 158.9945 -157.8881 24.9464 -4.7671 171.8026 -179.9808 57.9552 -57.9619 -57.9978 179.9382 64.0212 58.0271 -64.0369 -179.954 179.9855 -58.0051 57.9814 57.9682 179.9775 -64.0359 -57.9865 64.0228 -179.9907 179.8355 -58.0757 57.8703 -58.1413 63.9474 179.8935 57.8328 179.9215 -64.1324 -179.9941 -57.9978 58.0044 57.9757 179.972 -64.0259 -57.9701 64.0262 -179.9716 179.9396 -58.677 57.5148 57.9505 179.3339 -64.4743 -58.1674 63.216 179.4078 -179.9941 -57.9813 57.9974 57.9842 179.9969 -64.0244 -57.9671 64.0456 -179.9757 177.5662 -60.0625 56.5155 55.6656 178.0369 -65.3851 -60.1133 62.258 178.836 -179.9938 58.0058 -57.997 57.9915 -64.0089 179.9883 -57.9838 -179.9842 64.013 -81.3807 36.7217 162.7325 155.6573 -86.2404 39.7704 40.2121 158.3144 -75.6747 179.9964 58.0103 -58.0143 -57.893 -179.8791 64.0964 57.8895 -64.0966 179.8788 60.0794 -179.9951 -60.0749 -177.8458 -57.9203 61.9998 -61.9986 57.9269 177.8471 56.6475 170.3146 -65.2176 175.6609 -70.672 53.7958 -65.9325 47.7346 172.2024 -56.2842 65.61 -169.9325 66.4426 -171.6632 -47.2057 -175.2996 -53.4054 71.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 330 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 13224 LenP2D= 39851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.17D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00266 0.00300 0.00307 0.00307 0.00307 0.00308 0.00310 0.00314 0.00317 0.00359 0.00404 0.00409 0.00584 0.00870 0.01112 0.01461 0.01532 0.02657 0.03207 0.03402 0.03408 0.03408 0.03409 0.03410 0.03410 0.03414 0.03427 0.03478 0.03486 0.04061 0.04768 0.04769 0.04770 0.04770 0.04771 0.04776 0.04789 0.04803 0.04815 0.04826 0.04958 0.05033 0.05172 0.05461 0.05479 0.05541 0.05565 0.05763 0.05878 0.06201 0.06317 0.08339 0.08402 0.08417 0.08428 0.08434 0.08435 0.08436 0.08437 0.08441 0.08528 0.08789 0.08882 0.08993 0.09114 0.10941 0.11119 0.11650 0.11737 0.12223 0.12253 0.12261 0.12280 0.12283 0.12284 0.12285 0.12286 0.12288 0.12317 0.13262 0.13518 0.15972 0.16000 0.16022 0.16082 0.16637 0.16856 0.21835 0.21902 0.21908 0.21909 0.21909 0.21910 0.21913 0.21921 0.22040 0.22100 0.22654 0.23203 0.24572 0.25713 0.27655 0.28775 0.28940 0.28977 0.28993 0.28994 0.28998 0.29009 0.29033 0.29083 0.29202 0.29598 0.29712 0.30450 0.31479 0.31631 0.31986 0.32109 0.32432 0.32468 0.32559 0.32672 0.32855 0.32858 0.32884 0.32889 0.32901 0.32905 0.32907 0.32909 0.32909 0.32911 0.32911 0.32912 0.32912 0.32925 0.32927 0.32930 0.32983 0.32992 0.33172 0.33186 0.33202 0.33284 0.33370 0.33689 0.34138 0.34141 0.34337 0.36663 0.38071 0.38398 0.39693 0.44907 0.46508 0.48619 0.71283 RFO step: Lambda=-6.52836084D-08. 1 2 3 0.00218276 0.00000259 0.00000000 0.00000166 0.00000041 0.00000041 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 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 D140 D141 D142 D143 D144 D145 D146 2.79143 2.69551 2.78387 2.79072 2.78633 2.78833 2.61994 2.47540 1.94744 2.92043 2.92017 2.09806 2.09828 2.92003 2.09793 2.09790 2.92046 2.09808 2.09820 2.91958 2.09882 2.09803 2.92046 2.09810 2.09828 2.91868 2.09248 2.09826 2.92050 2.09820 2.09833 2.89374 2.09660 2.09284 2.92136 2.09837 2.09819 2.09812 2.09555 2.91803 2.09635 2.09626 2.91405 2.07881 2.10024 2.90735 2.09881 2.08256 2.08405 2.10143 2.10058 2.08330 2.09111 2.08939 2.09098 2.03231 1.91908 2.00332 2.17520 2.09313 2.02591 1.97843 1.90659 1.90726 1.90717 1.90640 1.85385 1.97753 1.90710 1.90678 1.90709 1.90745 1.85381 1.97828 1.90699 1.90742 1.90690 1.90641 1.85372 1.97609 1.90577 1.90718 1.91031 1.90646 1.85405 1.97856 1.90672 1.90713 1.90703 1.90658 1.85366 1.96831 1.91396 1.90806 1.90484 1.90673 1.85870 1.97888 1.90691 1.90707 1.90680 1.90638 1.85361 1.98643 1.91158 1.92027 1.88078 1.89699 1.86344 1.97827 1.90831 1.90806 1.90568 1.90580 1.85357 1.87173 1.91142 1.90480 1.93298 1.94067 1.90181 1.97220 1.90477 1.90495 1.91182 1.91219 1.85415 1.90823 1.91390 1.91377 1.93133 1.90167 1.89481 1.91028 1.91337 1.88497 1.90981 1.95031 1.89473 1.94362 1.83949 1.91404 1.93706 1.91390 1.91449 1.94212 1.91184 1.83853 1.91595 1.93986 1.91411 1.91910 2.23546 2.12861 1.93677 1.94741 1.93656 1.88139 1.87748 1.88142 -3.13513 1.04950 -1.03107 3.09503 -0.05264 -1.02983 -3.13180 1.09179 1.03004 -1.09167 3.13399 -0.93323 -3.05361 1.15064 2.37185 0.25147 -1.82746 0.93536 -1.15949 3.06224 -2.36139 1.82695 -0.23451 -0.13751 3.00972 -3.10776 0.03947 -0.04570 3.08917 3.12702 0.99620 -1.02511 -1.02499 3.12737 1.10606 0.99635 -1.13447 3.12741 3.12991 -1.02227 0.99921 0.99905 3.13006 -1.13164 -1.02214 1.10887 3.13036 3.12272 -1.02745 0.99363 -1.02963 1.10338 3.12446 0.99205 3.12506 -1.13705 3.13199 -1.02002 1.00109 1.00093 3.13211 -1.12997 -1.01995 1.11123 3.13234 3.11870 -1.03788 0.99389 0.98822 3.11483 -1.13659 -1.03499 1.09161 3.12338 3.13354 -1.01840 1.00273 1.00253 3.13377 -1.12828 -1.01844 1.11280 3.13393 3.12153 -1.05535 0.98784 0.98978 3.09609 -1.14390 -1.03609 1.07021 3.11340 3.13604 1.00564 -1.01677 1.00474 -1.12566 3.13511 -1.01594 3.13684 1.11443 -1.15498 0.92980 3.04706 3.00472 -1.19368 0.92357 0.99149 3.07627 -1.08966 3.13647 1.00488 -1.01453 -1.01486 3.13674 1.11733 1.00484 -1.12675 3.13703 1.04205 3.14054 -1.04426 -3.11350 -1.01501 1.08337 -1.08607 1.01241 3.11079 0.96276 3.00628 -1.15895 3.07256 -1.16710 0.95086 -1.12858 0.91495 3.03291 -0.96298 1.15635 -3.00615 1.13405 -3.02981 -0.90912 -3.05011 -0.93078 1.18991 -0.00009 -0.00004 0.00000 0.00004 0.00001 0.00001 0.00006 -0.00010 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00012 -0.00027 0.00019 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00028 -0.00001 0.00026 -0.00011 -0.00038 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00011 0.00003 0.00001 -0.00021 -0.00002 0.00001 -0.00009 -0.00009 0.00009 0.00010 -0.00003 -0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00011 -0.00002 -0.00008 0.00004 0.00010 0.00007 0.00006 -0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00095 -0.00098 -0.00110 0.00214 0.00206 0.00009 0.00010 0.00012 0.00004 0.00008 0.00005 0.00005 -0.00002 0.00016 -0.00005 -0.00012 0.00006 0.00009 0.00021 0.00013 0.00018 0.00030 0.00023 0.00160 0.00168 0.00149 0.00157 0.00150 0.00141 -0.00082 -0.00083 -0.00080 -0.00084 -0.00085 -0.00082 -0.00083 -0.00084 -0.00081 -0.00058 -0.00059 -0.00059 -0.00053 -0.00054 -0.00054 -0.00056 -0.00057 -0.00057 -0.00127 -0.00125 -0.00121 -0.00126 -0.00124 -0.00120 -0.00127 -0.00125 -0.00121 -0.00053 -0.00052 -0.00052 -0.00053 -0.00052 -0.00052 -0.00050 -0.00050 -0.00049 -0.00036 -0.00038 -0.00047 -0.00038 -0.00039 -0.00049 -0.00040 -0.00042 -0.00052 -0.00028 -0.00029 -0.00029 -0.00027 -0.00029 -0.00029 -0.00030 -0.00031 -0.00031 0.00060 0.00034 0.00031 0.00068 0.00043 0.00039 0.00070 0.00044 0.00041 -0.00033 -0.00033 -0.00031 -0.00032 -0.00032 -0.00031 -0.00031 -0.00031 -0.00029 0.00140 0.00149 0.00113 0.00154 0.00163 0.00127 0.00152 0.00161 0.00125 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00008 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 -0.00011 -0.00005 -0.00007 -0.00008 -0.00009 -0.00011 -0.00012 -0.00019 -0.00024 -0.00019 -0.00013 -0.00018 -0.00013 -0.00036 -0.00041 -0.00036 -0.00004 -0.00011 0.00007 -0.00009 -0.00016 0.00001 0.00003 -0.00004 0.00014 2.79104 2.69538 2.78386 2.79090 2.78630 2.78835 2.62012 2.47523 1.94735 2.92045 2.92016 2.09807 2.09828 2.92004 2.09793 2.09790 2.92048 2.09808 2.09820 2.91962 2.09880 2.09804 2.92046 2.09810 2.09828 2.91870 2.09246 2.09826 2.92052 2.09820 2.09833 2.89377 2.09665 2.09281 2.92135 2.09838 2.09819 2.09812 2.09563 2.91801 2.09636 2.09627 2.91410 2.07881 2.10026 2.90733 2.09883 2.08257 2.08407 2.10142 2.10053 2.08330 2.09112 2.08941 2.09099 2.03247 1.91920 2.00339 2.17516 2.09311 2.02621 1.97841 1.90656 1.90728 1.90718 1.90641 1.85387 1.97758 1.90709 1.90675 1.90708 1.90746 1.85380 1.97830 1.90699 1.90743 1.90688 1.90640 1.85371 1.97608 1.90579 1.90717 1.91032 1.90643 1.85409 1.97856 1.90672 1.90712 1.90704 1.90659 1.85367 1.96823 1.91390 1.90813 1.90490 1.90683 1.85862 1.97889 1.90691 1.90709 1.90679 1.90637 1.85361 1.98661 1.91152 1.92015 1.88051 1.89718 1.86350 1.97828 1.90829 1.90805 1.90569 1.90581 1.85357 1.87201 1.91141 1.90506 1.93287 1.94030 1.90178 1.97222 1.90478 1.90496 1.91182 1.91219 1.85412 1.90827 1.91392 1.91388 1.93136 1.90168 1.89460 1.91026 1.91339 1.88488 1.90972 1.95040 1.89483 1.94358 1.83945 1.91403 1.93708 1.91395 1.91449 1.94201 1.91183 1.83846 1.91599 1.93996 1.91418 1.91915 2.23541 2.12861 1.93679 1.94743 1.93658 1.88136 1.87748 1.88139 -3.13608 1.04851 -1.03217 3.09717 -0.05058 -1.02974 -3.13170 1.09191 1.03009 -1.09160 3.13404 -0.93318 -3.05363 1.15080 2.37180 0.25135 -1.82741 0.93545 -1.15928 3.06237 -2.36120 1.82725 -0.23428 -0.13591 3.01140 -3.10627 0.04104 -0.04419 3.09057 3.12621 0.99537 -1.02591 -1.02583 3.12652 1.10524 0.99553 -1.13531 3.12660 3.12933 -1.02286 0.99862 0.99852 3.12952 -1.13218 -1.02270 1.10830 3.12978 3.12146 -1.02870 0.99242 -1.03089 1.10214 3.12326 0.99078 3.12381 -1.13826 3.13146 -1.02054 1.00057 1.00040 3.13158 -1.13049 -1.02045 1.11073 3.13185 3.11834 -1.03826 0.99342 0.98785 3.11443 -1.13708 -1.03539 1.09119 3.12287 3.13326 -1.01870 1.00244 1.00226 3.13349 -1.12856 -1.01874 1.11249 3.13363 3.12213 -1.05501 0.98815 0.99047 3.09652 -1.14351 -1.03539 1.07066 3.11381 3.13572 1.00532 -1.01708 1.00442 -1.12598 3.13481 -1.01625 3.13653 1.11414 -1.15358 0.93130 3.04819 3.00626 -1.19205 0.92484 0.99301 3.07788 -1.08841 3.13638 1.00477 -1.01461 -1.01495 3.13663 1.11725 1.00474 -1.12686 3.13694 1.04198 3.14045 -1.04437 -3.11355 -1.01508 1.08329 -1.08616 1.01231 3.11067 0.96256 3.00604 -1.15913 3.07243 -1.16728 0.95074 -1.12894 0.91454 3.03255 -0.96302 1.15624 -3.00608 1.13396 -3.02997 -0.90911 -3.05008 -0.93082 1.19004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000011 0.009477 0.002183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277622e-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 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 21 14 20 18 19 16 17 20 20 55 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 21 42 43 18 44 45 19 46 47 48 49 50 51 52 53 54 1.4772 1.4264 1.4732 1.4768 1.4745 1.4755 1.3864 1.3099 1.0305 1.5454 1.5453 1.1102 1.1104 1.5452 1.1102 1.1102 1.5454 1.1103 1.1103 1.545 1.1106 1.1102 1.5454 1.1103 1.1104 1.5445 1.1073 1.1104 1.5455 1.1103 1.1104 1.5313 1.1095 1.1075 1.5459 1.1104 1.1103 1.1103 1.1089 1.5442 1.1093 1.1093 1.542 1.1001 1.1114 1.5385 1.1106 1.102 1.1028 1.112 1.1116 1.1024 1.1066 1.1057 1.1065 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 16 16 17 20 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 1 1 1 12 12 40 13 13 13 21 21 42 3 3 3 18 18 44 3 3 3 19 19 46 2 2 2 16 16 48 2 2 2 17 17 50 1 1 3 15 15 15 52 52 53 1 2 3 3 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 21 21 21 21 21 21 20 19 17 20 20 55 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 21 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 3 4 4 52 53 54 53 54 54 116.4425 109.9553 114.7816 124.6298 119.9278 116.0758 113.3557 109.2397 109.2777 109.2729 109.2288 106.2181 113.3038 109.269 109.2504 109.2681 109.289 106.2155 113.3468 109.2623 109.2869 109.2573 109.2294 106.2101 113.2219 109.1927 109.2732 109.4524 109.2322 106.2295 113.3633 109.2472 109.2703 109.2647 109.2393 106.2067 112.7759 109.6617 109.3239 109.1393 109.2478 106.4959 113.3815 109.2582 109.2673 109.2517 109.2273 106.2043 113.8139 109.5255 110.0233 107.7606 108.6896 106.7675 113.3464 109.338 109.3237 109.1877 109.1946 106.2018 107.2423 109.5161 109.137 110.7513 111.1924 108.9658 112.9989 109.1355 109.1456 109.5394 109.5605 106.2348 109.3334 109.6584 109.6512 110.6572 108.9577 108.5644 109.4508 109.6282 108.0006 109.424 111.7445 108.5602 111.361 105.3949 109.6666 110.9851 109.6586 109.6921 111.2753 109.5405 105.3402 109.7757 111.1458 109.6703 109.9563 128.0823 121.9604 110.9688 111.5785 110.9568 107.7958 107.5715 107.7975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 19 19 19 18 18 18 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 55 55 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 42 42 42 43 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 14 20 20 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 40 41 3 4 16 48 49 17 50 51 18 44 45 18 44 45 19 46 47 19 46 47 1 4 1 4 1 3 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 21 42 43 21 42 43 21 42 43 52 53 54 52 53 54 52 53 54 2 48 49 2 48 49 2 48 49 2 50 51 2 50 51 2 50 -179.6298 60.1317 -59.0759 177.332 -3.0159 -59.005 -179.439 62.5548 59.0172 -62.5483 179.5643 -53.4702 -174.9591 65.927 135.897 14.4081 -104.7058 53.5922 -66.4336 175.4534 -135.2975 104.6767 -13.4363 -7.8787 172.4441 -178.0613 2.2615 -2.6182 176.9962 179.1651 57.078 -58.7345 -58.7276 179.1852 63.3727 57.0869 -65.0003 179.1872 179.3304 -58.572 57.2506 57.2416 179.3392 -64.8382 -58.5641 63.5336 179.3562 178.9189 -58.8686 56.9308 -58.9934 63.2191 179.0185 56.8401 179.0526 -65.148 179.4495 -58.443 57.358 57.3492 179.4566 -64.7424 -58.4387 63.6688 179.4698 178.6886 -59.4661 56.9456 56.621 178.4663 -65.1219 -59.3004 62.5449 178.9567 179.5386 -58.3502 57.4522 57.4409 179.5521 -64.6455 -58.3525 63.7587 179.5611 178.8503 -60.4672 56.5989 56.7105 177.393 -65.5409 -59.3638 61.3188 178.3849 179.6821 57.6191 -58.2564 57.5674 -64.4957 179.6288 -58.2092 179.7278 63.8522 -66.1754 53.2738 174.5835 172.1578 -68.393 52.9167 56.8081 176.2573 -62.433 179.7063 57.5751 -58.1283 -58.147 179.7219 64.0185 57.5729 -64.5583 179.7384 59.7053 179.9397 -59.832 -178.3903 -58.1559 62.0725 -62.2274 58.0069 178.2353 55.1618 172.2473 -66.4027 176.0449 -66.8696 54.4804 -64.6628 52.4226 173.7727 -55.1746 66.2537 -172.2398 64.9762 -173.5954 -52.089 -174.7582 -53.3298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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-0.15650 -0.80967 -0.54800 0.00363 -0.41997 0.24945 -0.23168 0.26144 -0.08669 -0.29073 -0.12441 0.07308 -0.00586 0.57007 -0.01931 0.12407 -0.02653 -0.16409 -0.06648 -0.20804 -0.22673 -0.25008 0.15628 -0.34642 -0.48403 0.50206 -0.04136 0.06079 0.16989 -0.15974 0.01505 -0.07304 0.04914 0.21366 0.25062 0.05094 0.35374 -0.24914 -0.10262 -0.21606 -0.05730 -0.16630 -0.13098 -0.12081 0.20196 0.10208 -0.14586 -0.10642 0.13665 -0.21010 0.01771 0.15545 0.13119 -0.07145 0.28357 0.06141 0.07967 -0.79116 0.22040 -0.05800 0.15114 -0.09518 -0.13347 0.24399 0.67493 -0.29282 0.24317 0.46699 -0.22509 -0.27713 0.18884 0.33308 0.08246 0.13524 -0.26928 0.08076 0.20119 0.01244 -0.09020 -0.10024 -0.29750 0.30134 -0.43983 -0.26922 0.11112 0.58019 0.34107 -0.06021 0.14583 -0.55714 0.09240 -0.08182 -0.16859 -0.30538 0.00928 0.27334 -0.62468 -0.20310 -0.09907 -0.23814 0.14076 -0.24858 -0.14538 0.26447 -0.28934 -0.17345 0.19605 -1.17331 -0.10136 -0.80199 0.75929 -0.56620 0.42864 0.05186 -0.59542 0.48542 -0.04406 0.59875 0.14857 -0.40004 -0.07407 0.65942 0.35995 0.08353 -0.23994 -0.62075 0.29841 0.65584 0.23753 -0.27394 -1.34002 -0.43561 0.20107 0.42631 -1.28858 0.00189 -1.15092 -0.98666 0.14627 -0.01511 0.11869 0.36212 -0.33907 -0.19846 0.16170 -0.04715 0.18050 -0.14175 -0.00325 0.07442 0.00520 -0.09091 -0.00019 -0.20724 -0.02825 -0.08209 0.03518 0.09786 -0.29435 -0.12624 0.20012 0.01512 -0.26143 -0.18993 -0.07242 0.50380 0.22487 0.02742 0.24050 0.07452 -0.13948 0.03050 -0.35504 0.01784 -0.03817 -0.00693 -0.00438 0.00910 0.01200 0.00649 0.00188 0.00974 -0.00646 0.00336 0.01231 0.01440 0.01760 -0.00751 0.00828 -0.00133 -0.00535 -0.05405 -0.00167 -0.04023 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 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 1 -2.6328 2.2416 0.1116 3.4596 -153.9992 -129.4827 -133.5728 6.1265 0.7300 1.8324 -14.9809 9.5355 5.4454 6.1265 0.7300 1.8324 27.2356 57.3148 6.2316 21.4985 19.7625 -5.3000 25.3023 -2.0937 -18.5619 25.0920 -24704.8585 -2523.8749 -470.5251 -346.0684 8.1951 133.5974 81.2513 -62.4074 39.3129 -4432.3073 -4080.6508 -490.9538 175.8135 -139.4821 -48.3720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,15,13,11,9,7,5,6,8,10,12,16,17,14,18,19,20,4,3,2,1/E:(12,13)(15,16)/CRV:17.3,18.2/rA:55OONN2CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s3;s3;s2s16;s2s17;s1s3s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5276791 0.0545701 0.0503798 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= 259 259 259 259 259 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 12998 LenP2D= 39201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.18D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -926.340464305046 -926.444366462328 -0.103902157282 -926.773745285166 -0.329378822838 -926.650241921901 0.123503363266 -926.863472281272 -0.213230359371 -926.870209491134 -0.006737209863 -926.870651520758 -0.000442029623 -926.870691220349 -0.000039699592 -926.870823451295 -0.000132230946 -926.870822904886 0.000000546410 -926.870823840977 -0.000000936091 -926.870823854901 -0.000000013925 -926.870823866604 -0.000000011703 -926.870823867246 -0.000000000641 -926.870823867285 -0.000000000040 -926.870823867278 0.000000000007 -926.870823867 16 9.225525632013e+02 -5.363829933165e+03 1.911117429720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03581203e+00 8.81904349e-01 4.39093930e-02 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 8 8 7 7 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 1 1 1 1 1 -0.004448709 -0.005417637 0.001102581 0.007502705 -0.015023493 0.012647234 0.015149821 0.014702357 0.013840286 0.014293081 -0.017810108 -0.005786394 0.001311529 -0.002962060 -0.005925613 -0.001107287 0.002733628 0.005639911 -0.001322688 0.002930315 0.005960802 0.001805149 -0.002831965 -0.005346349 0.001243956 -0.002973309 -0.005926319 0.001559727 -0.000552866 0.003695275 -0.001426240 0.002766175 0.005735951 -0.000099717 0.007158531 -0.000735071 -0.000012747 -0.003098322 -0.005432261 0.002660655 0.001986236 0.010845066 -0.001173893 -0.000166408 0.000501626 -0.015293714 -0.002697728 -0.005329223 0.000396268 0.000515748 -0.017333105 -0.002802004 0.000771136 0.009788956 0.010750023 0.000265120 0.001488985 -0.005010739 -0.013069369 -0.003605531 -0.005106611 -0.002870049 -0.002139643 0.000551422 -0.001700674 0.000991673 -0.000588956 0.001748415 -0.000959104 -0.000500212 0.001720547 -0.000926988 0.000574616 -0.001483986 0.001033177 -0.000512301 0.001734813 -0.001003914 0.000606693 -0.001678901 0.000986169 -0.000604265 0.001900881 -0.000884585 0.000610749 -0.001573926 0.000880748 0.000558709 -0.001703927 0.001028094 -0.000577093 0.001757405 -0.000951697 -0.000560444 0.000245968 0.001203379 -0.000752784 0.002067181 -0.000935273 -0.000540756 0.001712529 -0.001048774 0.000586010 -0.001728012 0.000949137 -0.001754763 0.000815047 -0.001728937 0.001784340 0.001506214 -0.003041515 -0.000657524 0.001929512 -0.000968741 0.000548448 -0.001827524 0.001179665 -0.001517946 0.003201176 -0.003100864 0.000218010 0.005556845 -0.001631650 0.001184670 -0.000712241 0.000623879 0.000505931 0.001329568 -0.000582229 0.009112601 -0.004656926 -0.000494804 0.002340010 -0.000879496 -0.001101269 -0.002769567 -0.000288481 0.001542952 -0.005543156 -0.001388849 0.006748656 -0.006375530 0.003985389 -0.001260069 -0.005231479 0.002470334 -0.003093724 -0.000153999 0.002485647 -0.005908957 0.001656411 0.004024225 -0.006281532 -0.001713092 0.006646956 0.000587669 -0.005457793 -0.003499553 -0.003019782 0.001379074 -0.002910002 0.006098778 -0.005274598 0.014837916 0.001383270 0.017810108 0.005026959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.885734161383 -926.885797386810 -0.000063225427 -926.886090510849 -0.000293124039 -926.886077481432 0.000013029417 -926.886091690444 -0.000014209012 -926.886092337426 -0.000000646982 -926.886092362670 -0.000000025244 -926.886092365486 -0.000000002816 -926.886092365524 -0.000000000038 -926.886092365565 -0.000000000041 -926.886092366 10 9.220246038339e+02 -5.320935211106e+03 1.889945907994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790955 -18.757388 -14.018426 -13.957027 -10.009345 -9.958838 -9.940280 -9.937389 -9.928696 -9.920799 -9.903664 -9.892033 -9.890096 -9.887473 -9.885995 -9.885617 -9.884845 -9.884145 -9.883508 -9.883108 -9.877421 -0.974397 -0.930387 -0.861686 -0.788259 -0.735525 -0.724711 -0.708955 -0.700680 -0.685864 -0.661280 -0.645194 -0.619316 -0.592786 -0.583175 -0.557997 -0.540771 -0.522629 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0.304970 0.305815 0.308169 0.309724 0.310710 0.314939 0.317125 0.328606 0.331721 0.340361 0.347175 0.352199 0.353234 0.358325 0.360910 0.368615 0.377034 0.379283 0.386535 0.394038 0.396250 0.401592 0.411011 0.416117 0.429485 0.431897 0.439812 0.449408 0.458734 0.462239 0.471585 0.480833 0.489976 0.491405 0.504407 0.505422 0.511762 0.520334 0.524134 0.542947 0.545126 0.555085 0.569705 0.579116 0.603432 0.613819 0.625428 0.673473 0.707258 0.720325 0.761723 0.797214 0.818498 0.823225 0.833828 0.844083 0.850235 0.863939 0.875632 0.891441 0.903899 0.915948 0.925581 0.932734 0.945160 0.956093 0.964413 0.970318 0.971457 0.984488 0.991642 0.999720 1.003972 1.015053 1.018067 1.023508 1.034675 1.041936 1.069523 1.071955 1.085670 1.088778 1.096978 1.104302 1.116462 1.124103 1.131931 1.135545 1.140411 1.145258 1.164267 1.168826 1.175248 1.176164 1.179136 1.183743 1.187787 1.198875 1.210879 1.225786 1.246362 1.278158 1.315906 1.330345 1.354829 1.405171 1.423490 1.468343 1.485013 1.495166 1.563964 1.694116 1.754035 22.390254 22.468150 22.480275 22.515821 22.543809 22.551579 22.578979 22.601750 22.604233 22.626179 22.646085 22.651122 22.664212 22.677115 22.686492 22.692624 22.694613 31.499967 31.555951 41.521822 41.535278 29.116365 29.118420 22.046748 22.047807 15.960286 15.959197 15.958739 15.958735 15.957680 15.957344 15.957111 15.958083 15.958109 15.958101 15.958113 15.958936 15.958142 15.958139 15.958214 15.958173 15.957729 2.412003 2.385513 2.074543 2.031444 1.356700 1.351305 1.381989 1.512294 1.422024 1.517619 1.598954 1.500429 1.561899 1.541952 1.564159 1.523102 1.378058 1.209734 1.224362 1.249823 1.466570 1.404386 1.472557 0.985703 0.966889 1.298525 0.997499 1.046804 1.416504 1.055817 1.244229 1.234634 1.050600 1.124860 1.240032 1.372298 1.193648 1.075601 1.226875 1.458565 1.266153 1.177844 1.392219 1.245210 1.224213 1.599039 1.220787 1.257654 1.206735 1.213606 1.352902 1.217587 1.060472 1.168254 1.029572 1.007210 2.046191 1.564794 2.110926 2.099738 1.956231 1.844293 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2.396236 2.083662 2.415287 2.866772 3.029778 2.812613 2.993001 2.775712 3.068138 2.829652 2.902972 2.873622 3.044366 2.992924 2.907232 3.012047 3.078903 2.426747 3.014041 3.074386 3.096829 3.016687 2.873983 2.651963 2.897589 3.081057 2.972866 2.786273 2.510695 2.737363 2.575871 2.664198 2.612574 2.668746 2.686706 2.648679 2.655649 2.727946 2.662258 2.645887 2.664014 2.590668 2.578921 2.595109 2.565972 2.606461 2.690905 2.642251 2.773246 2.687753 2.670508 2.702232 2.950603 2.871419 2.917798 3.406982 3.106676 3.765178 2.853650 3.036865 2.843862 5.203970 5.299238 57.396871 57.408528 57.411676 57.412859 57.411709 57.414543 57.413739 57.388182 57.397474 57.403824 57.395751 57.389885 57.386748 57.379034 57.374827 57.374851 57.371075 80.070734 80.070104 105.847457 105.845079 9.220246038339D+02 PT4970.900S Mon Feb 5 03:37:54 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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 1.13232 0.85936 0.94374 0.88974 1.11101 1.10823 1.22571 0.30167 0.29039 0.42873 1.13234 0.85942 0.94518 0.88260 1.02080 1.25667 1.15702 0.19921 0.44803 0.33798 1.15935 0.83090 0.83111 0.74779 0.99112 0.94743 1.09053 0.15174 0.12556 0.28201 1.15958 0.83064 0.86775 0.74050 1.05049 0.96577 0.97147 0.38381 0.08763 0.35243 1.17429 0.81420 0.72390 0.61178 0.87086 0.90301 0.88760 0.06548 0.18509 0.15937 1.17429 0.81420 0.72370 0.61328 0.87146 0.90262 0.88744 0.06608 0.18588 0.15760 1.17429 0.81420 0.72392 0.61172 0.87160 0.90242 0.88732 0.06594 0.18504 0.15857 1.17429 0.81420 0.72392 0.61312 0.87000 0.90403 0.88861 0.06059 0.17390 0.15604 1.17429 0.81420 0.72398 0.61133 0.87110 0.90265 0.88742 0.06592 0.18284 0.15861 1.17428 0.81421 0.72463 0.61043 0.87004 0.90770 0.88559 0.06341 0.18690 0.15172 1.17429 0.81420 0.72430 0.61050 0.87149 0.90257 0.88739 0.06039 0.18012 0.15674 1.17427 0.81416 0.72528 0.62550 0.85807 0.91391 0.89760 0.05152 0.19364 0.16163 1.17430 0.81422 0.72534 0.60497 0.87043 0.90215 0.88703 0.05786 0.17167 0.15223 1.17442 0.81412 0.74832 0.61608 0.89551 0.74952 0.94293 0.12552 0.06860 0.17970 1.17429 0.81427 0.72486 0.59918 0.86567 0.90422 0.89017 0.05435 0.17842 0.15461 1.17431 0.81421 0.73312 0.62242 0.92063 0.88066 0.83442 0.18726 0.05493 0.12568 1.17432 0.81423 0.73384 0.62011 0.79069 0.87997 0.96443 0.09332 0.05908 0.22071 1.17438 0.81415 0.74643 0.60065 0.75029 0.88114 0.96892 0.07729 0.09614 0.21046 1.17438 0.81416 0.74657 0.60141 0.90334 0.88161 0.81530 0.16722 0.09559 0.12142 1.17450 0.81430 0.79281 0.17282 0.80397 0.86739 0.82511 0.13403 -0.00303 0.16265 1.17423 0.81433 0.72648 0.67257 0.88705 0.92155 0.91010 0.16074 0.23378 0.20929 0.51546 0.28524 0.51549 0.28597 0.51533 0.28570 0.51515 0.28432 0.51546 0.28599 0.51541 0.28558 0.51525 0.29106 0.51494 0.28629 0.51539 0.28712 0.51542 0.28743 0.51242 0.27276 0.51550 0.28520 0.51524 0.29010 0.51521 0.28983 0.51294 0.28874 0.50824 0.27032 0.51510 0.29323 0.51508 0.29303 0.51579 0.26649 0.51802 0.26539 0.51507 0.28816 0.51509 0.28836 0.50335 0.25493 0.51136 0.27092 0.51062 0.27252 0.50192 0.24602 0.51531 0.27016 0.51541 0.29086 0.51545 0.28826 0.51513 0.26850 0.51520 0.27182 0.51577 0.26611 0.51518 0.27167 0.50706 0.23203 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 O O N N 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 H H H H H -0.290892 -0.239258 -0.157546 -0.410065 -0.395568 -0.396547 -0.395005 -0.378704 -0.392342 -0.388903 -0.381987 -0.415571 -0.360187 -0.314706 -0.360032 -0.347645 -0.350697 -0.319845 -0.320985 0.255455 -0.710111 0.199303 0.198542 0.198970 0.200531 0.198549 0.199010 0.193697 0.198769 0.197486 0.197156 0.214820 0.199300 0.194662 0.194963 0.198317 0.221438 0.191671 0.191889 0.217723 0.216586 0.196774 0.196553 0.241720 0.217717 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0.15962 0.16364 0.16797 0.16982 0.17300 0.18018 0.18045 0.18091 0.18404 0.18466 0.18759 0.19147 0.19685 0.19846 0.19901 0.20046 0.20352 0.20812 0.21090 0.21834 0.22327 0.22527 0.22889 0.23234 0.23688 0.24209 0.24540 0.24775 0.25345 0.26379 0.27083 0.27834 0.28119 0.28614 0.28853 0.29628 0.30497 0.30581 0.30817 0.30972 0.31071 0.31494 0.31713 0.32861 0.33172 0.34036 0.34717 0.35220 0.35323 0.35832 0.36091 0.36861 0.37703 0.37928 0.38653 0.39404 0.39625 0.40159 0.41101 0.41612 0.42948 0.43190 0.43981 0.44941 0.45873 0.46224 0.47159 0.48083 0.48998 0.49141 0.50441 0.50542 0.51176 0.52033 0.52413 0.54295 0.54513 0.55509 0.56971 0.57912 0.60343 0.61382 0.62543 0.67347 0.70726 0.72032 0.76172 0.79721 0.81850 0.82323 0.83383 0.84408 0.85023 0.86394 0.87563 0.89144 0.90390 0.91595 0.92558 0.93273 0.94516 0.95609 0.96441 0.97032 0.97146 0.98449 0.99164 0.99972 1.00397 1.01505 1.01807 1.02351 1.03467 1.04194 1.06952 1.07196 1.08567 1.08878 1.09698 1.10430 1.11646 1.12410 1.13193 1.13554 1.14041 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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 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 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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 H 1S|2S|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 1.13236 0.85935 0.94463 0.90067 1.06825 1.08506 1.27016 0.29264 0.29223 0.46093 1.13243 0.85935 0.95028 0.90165 1.00823 1.18565 1.20499 0.21434 0.41436 0.37947 1.15909 0.83124 0.81188 0.68676 0.99238 0.98839 1.12190 0.13208 0.15342 0.29022 1.15968 0.83056 0.87205 0.76642 1.06098 0.93810 0.95852 0.38726 0.14836 0.32749 1.17431 0.81421 0.72350 0.61895 0.86230 0.89716 0.89159 0.06150 0.17231 0.16902 1.17431 0.81421 0.72331 0.62029 0.86327 0.89596 0.89209 0.06299 0.17119 0.16944 1.17431 0.81421 0.72351 0.61892 0.86332 0.89661 0.89108 0.06168 0.17309 0.16807 1.17431 0.81422 0.72343 0.62016 0.86177 0.89665 0.89345 0.05701 0.16154 0.16931 1.17431 0.81421 0.72359 0.61857 0.86257 0.89739 0.89079 0.06222 0.17134 0.16705 1.17430 0.81423 0.72394 0.61547 0.86151 0.90362 0.89087 0.05840 0.17030 0.15379 1.17431 0.81422 0.72387 0.61784 0.86353 0.89701 0.89041 0.05712 0.17016 0.16435 1.17428 0.81417 0.72428 0.63055 0.85140 0.90470 0.90811 0.05115 0.17397 0.18404 1.17432 0.81423 0.72489 0.61178 0.86230 0.89698 0.88974 0.05511 0.16356 0.16044 1.17443 0.81414 0.74485 0.62324 0.90472 0.72632 0.94519 0.13154 0.06035 0.18257 1.17431 0.81428 0.72449 0.60702 0.85698 0.89932 0.89225 0.05197 0.17352 0.16251 1.17429 0.81425 0.73382 0.61565 0.92273 0.85786 0.86681 0.17791 0.05409 0.14182 1.17429 0.81423 0.73402 0.61762 0.79462 0.89735 0.95683 0.09695 0.07118 0.20642 1.17442 0.81418 0.74605 0.59981 0.74833 0.88389 0.95196 0.08114 0.10636 0.18908 1.17442 0.81418 0.74625 0.60238 0.90293 0.84391 0.83734 0.16492 0.08322 0.12857 1.17453 0.81438 0.79351 0.15003 0.78470 0.86625 0.83734 0.13266 0.01248 0.15034 1.17427 0.81436 0.72498 0.68412 0.87711 0.91552 0.90579 0.15717 0.23087 0.21237 0.51390 0.29219 0.51387 0.29300 0.51384 0.29228 0.51373 0.29151 0.51389 0.29274 0.51384 0.29271 0.51377 0.29844 0.51370 0.29203 0.51381 0.29406 0.51379 0.29442 0.51236 0.27175 0.51356 0.29886 0.51368 0.29685 0.51364 0.29679 0.51111 0.29364 0.51126 0.27173 0.51355 0.29892 0.51356 0.29876 0.51349 0.27932 0.51444 0.25798 0.51417 0.29102 0.51420 0.29096 0.50833 0.24188 0.51162 0.27242 0.51170 0.27281 0.50323 0.22385 0.51551 0.26879 0.51227 0.29592 0.51236 0.29340 0.51545 0.26710 0.51095 0.27950 0.51142 0.27340 0.51097 0.27934 0.50256 0.24154 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 O O N N 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 H H H H H -0.306290 -0.250737 -0.167371 -0.449420 -0.384844 -0.387056 -0.384795 -0.371856 -0.382025 -0.366432 -0.372821 -0.416665 -0.353353 -0.307357 -0.356663 -0.359239 -0.363509 -0.295225 -0.298108 0.283783 -0.696565 0.193913 0.193124 0.193880 0.194767 0.193371 0.193457 0.187797 0.194272 0.192126 0.191789 0.215882 0.187580 0.189475 0.189564 0.195252 0.217010 0.187535 0.187677 0.207185 0.227576 0.194806 0.194840 0.249789 0.215958 0.215493 0.272914 0.215698 0.191807 0.194247 0.217450 0.209545 0.215184 0.209688 0.255898 0.00000 -1.09682991e+00 7.61675201e-01 6.70181843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7879 1.9360 0.1703 3.3984 -155.8487 -132.7592 -131.8427 5.1150 1.3376 0.1741 -15.6985 7.3910 8.3075 5.1150 1.3376 0.1741 -5.3129 67.1423 2.8214 -3.8682 9.2801 -5.1896 32.6936 -3.2804 -12.5426 20.3144 -26291.0135 -2517.9536 -431.7281 -276.8476 2.3111 259.7120 36.5602 -84.4462 22.4088 -4850.6226 -4283.3195 -469.4138 132.1839 -108.5314 -38.6924 0 -926.8860924 5.013E-9 2.01E-5 -11.6714321,5.4950223,6.1764098,3.8028698,0.9944748,0.1294094 C01 [X(C17H34N2O2)] -1.0968299 0.7616752 0.0670182 @ 0.000021792 0.000094750 -0.000054128 -0.000028688 -0.000002712 0.000019558 0.000013918 -0.000054891 -0.000005823 -0.000105138 -0.000025417 0.000039325 -0.000005663 -0.000003565 -0.000002165 0.000002761 0.000000447 0.000006280 0.000005845 0.000004142 0.000002882 -0.000002975 0.000009752 0.000003783 -0.000004572 -0.000003747 -0.000001331 0.000000295 0.000001555 0.000008299 0.000003655 0.000003409 0.000002118 0.000007605 0.000003405 0.000019437 -0.000003905 -0.000005917 -0.000005290 0.000041261 -0.000124264 0.000033093 -0.000005211 0.000005757 0.000006851 0.000006437 0.000008153 -0.000013080 0.000008887 0.000003623 0.000002318 -0.000005309 -0.000017012 -0.000006836 0.000032894 0.000014963 -0.000044819 0.000016379 0.000084130 -0.000041807 0.000014354 -0.000000097 -0.000005706 0.000000618 -0.000004335 0.000001801 0.000000788 0.000001103 0.000002927 -0.000003542 0.000002397 0.000001001 0.000001310 0.000000491 -0.000000468 -0.000002579 0.000001853 -0.000000201 0.000000570 0.000000013 -0.000001179 0.000003733 -0.000002853 0.000000325 -0.000001563 -0.000003648 0.000005751 0.000000064 -0.000003649 0.000000608 0.000001017 0.000001080 0.000001109 -0.000006464 0.000001117 -0.000001938 0.000003683 -0.000008495 -0.000000756 -0.000001659 0.000001979 -0.000000957 0.000000432 0.000000096 -0.000001933 0.000002158 0.000010691 -0.000008877 -0.000009455 -0.000002798 -0.000005690 0.000000566 0.000001316 0.000001134 0.000000185 -0.000002711 0.000000032 -0.000008461 0.000007328 0.000003856 -0.000008213 0.000026775 0.000013557 0.000000906 -0.000001206 -0.000004846 0.000000148 0.000000414 -0.000003602 0.000006724 -0.000000117 0.000007062 -0.000010304 -0.000001528 0.000007930 0.000002542 -0.000008306 0.000002776 -0.000007059 0.000009940 0.000000677 0.000000676 -0.000005515 -0.000001502 0.000000788 -0.000000333 0.000000329 0.000002241 0.000004876 0.000006878 -0.000001690 -0.000002632 -0.000000141 -0.000004124 0.000003053 -0.000000647 -0.000007047 -0.000002434 -0.000003617 -0.000002280 -0.000004930 0.000002018 0.000030670 -0.000015497 0.000013625 264.1940999999998 AuxInfo=1/0/N:21,15,13,11,9,7,5,6,8,10,12,16,17,14,18,19,20,4,3,2,1/E:(12,13)(15,16)/CRV:17.3,18.2/rA:55OONN2CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s3;s3;s2s16;s2s17;s1s3s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239304 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,15,13,11,9,7,5,6,8,10,12,16,17,14,18,19,20,4,3,2,1/E:(12,13)(15,16)/CRV:17.3,18.2/rA:55OONN2CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s3;s3;s2s16;s2s17;s1s3s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17849.inp" -scrdir="/scratch/" chk=000239304-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 000239304 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 16 16 14 14 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 1 1 1 1 1 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 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 2 2 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 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 (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| 0.000099 0.000022 0.092209 0.023386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.589542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.0786354907 278 640 278 83 83 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 55 55 55 1.00e+00 60 F C17H34N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,15,13,11,9,7,5,6,8,10,12,16,17,14,18,19,20,4,3,2,1/E:(12,13)(15,16)/CRV:17.3,18.2/rA:55OONN2CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s3;s3;s2s16;s2s17;s1s3s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5276791 0.0545701 0.0503798 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= 18915 NPrTT= 93208 LenC2= 12998 LenP2D= 39201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.18D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -926.375966734095 -926.463376656449 -0.087409922354 -926.775906228348 -0.312529571900 -926.688632275618 0.087273952730 -926.879737627965 -0.191105352346 -926.885260433543 -0.005522805578 -926.885760394317 -0.000499960775 -926.885820367839 -0.000059973521 -926.886105807736 -0.000285439898 -926.886105319890 0.000000487846 -926.886106213563 -0.000000893673 -926.886106236684 -0.000000023122 -926.886106260753 -0.000000024069 -926.886106265399 -0.000000004646 -926.886106265438 -0.000000000039 -926.886106265474 -0.000000000036 -926.886106265 16 9.220245624901e+02 -5.320935233142e+03 1.889945928896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115371. IVT= 254320 IEndB= 254320 NGot= 939524096 MDV= 187267406 LenX= 187267406 LenY= 187189681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762877138. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.05D+02 6.93D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 5.10D+01 2.25D+00. 165 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.04D-01 4.25D-02. 163 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.89D-05 5.99D-04. 67 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.82D-09 4.68D-06. 4 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.63D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 729 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.666 1.537 203.567 9.924 5.993 166.319 322.023 -0.436 331.720 20.213 27.147 290.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4173.200S Mon Feb 5 03:55:22 2018 -18.79096 -18.75739 -14.01842 -13.95702 -10.00934 -9.95884 -9.94028 -9.93739 -9.92870 -9.92080 -9.90367 -9.89203 -9.89010 -9.88747 -9.88600 -9.88562 -9.88485 -9.88415 -9.88351 -9.88311 -9.87742 -0.97440 -0.93039 -0.86168 -0.78826 -0.73553 -0.72471 -0.70896 -0.70068 -0.68586 -0.66128 -0.64519 -0.61932 -0.59279 -0.58317 -0.55800 -0.54077 -0.52263 -0.51515 -0.50859 -0.50580 -0.49284 -0.48530 -0.44774 -0.43126 -0.42703 -0.42118 -0.41789 -0.41479 -0.40550 -0.39881 -0.39207 -0.38525 -0.37619 -0.37492 -0.36920 -0.36672 -0.35366 -0.35067 -0.34906 -0.33810 -0.33125 -0.32649 -0.32035 -0.31698 -0.31462 -0.30982 -0.30470 -0.29878 -0.29037 -0.28552 -0.28385 -0.28026 -0.27636 -0.27481 -0.27177 -0.26952 -0.25764 -0.25144 -0.22911 -0.20739 -0.20407 -0.17393 0.01496 0.04515 0.05876 0.07321 0.08124 0.08421 0.08541 0.09063 0.09394 0.09644 0.10714 0.11068 0.11303 0.11738 0.12518 0.13228 0.13535 0.13665 0.13820 0.14314 0.14572 0.14752 0.14998 0.15132 0.15686 0.15962 0.16364 0.16798 0.16983 0.17300 0.18018 0.18045 0.18091 0.18404 0.18466 0.18759 0.19147 0.19685 0.19846 0.19901 0.20046 0.20351 0.20812 0.21090 0.21833 0.22327 0.22527 0.22889 0.23233 0.23688 0.24209 0.24540 0.24775 0.25344 0.26379 0.27083 0.27834 0.28119 0.28615 0.28853 0.29628 0.30497 0.30582 0.30817 0.30972 0.31071 0.31494 0.31713 0.32862 0.33172 0.34036 0.34717 0.35220 0.35323 0.35832 0.36091 0.36862 0.37703 0.37928 0.38654 0.39403 0.39625 0.40160 0.41101 0.41611 0.42948 0.43189 0.43981 0.44942 0.45874 0.46224 0.47159 0.48084 0.48998 0.49141 0.50441 0.50543 0.51176 0.52033 0.52413 0.54294 0.54512 0.55508 0.56971 0.57912 0.60344 0.61382 0.62543 0.67347 0.70725 0.72033 0.76173 0.79721 0.81849 0.82322 0.83382 0.84409 0.85024 0.86394 0.87563 0.89144 0.90390 0.91595 0.92558 0.93274 0.94516 0.95609 0.96441 0.97032 0.97145 0.98449 0.99164 0.99972 1.00398 1.01505 1.01807 1.02351 1.03467 1.04194 1.06952 1.07195 1.08567 1.08878 1.09698 1.10430 1.11646 1.12410 1.13193 1.13554 1.14041 1.14526 1.16426 1.16883 1.17525 1.17616 1.17914 1.18375 1.18779 1.19888 1.21088 1.22579 1.24636 1.27816 1.31591 1.33035 1.35483 1.40518 1.42349 1.46835 1.48501 1.49517 1.56396 1.69412 1.75404 22.39026 22.46815 22.48027 22.51582 22.54381 22.55158 22.57898 22.60175 22.60423 22.62618 22.64608 22.65112 22.66421 22.67711 22.68649 22.69262 22.69461 31.49997 31.55596 41.52182 41.53528 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 O O N N 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 H H H H H -0.306284 -0.250724 -0.167368 -0.449449 -0.384848 -0.387069 -0.384800 -0.371864 -0.382025 -0.366420 -0.372824 -0.416725 -0.353344 -0.307377 -0.356675 -0.359252 -0.363495 -0.295289 -0.298126 0.283852 -0.696558 0.193914 0.193128 0.193884 0.194772 0.193371 0.193461 0.187804 0.194279 0.192125 0.191791 0.215882 0.187584 0.189474 0.189565 0.195266 0.217029 0.187535 0.187674 0.207190 0.227580 0.194809 0.194842 0.249786 0.215974 0.215500 0.272897 0.215706 0.191828 0.194258 0.217451 0.209544 0.215183 0.209686 0.255893 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 O O N N C C C C C C C C C C C C C C C C C -0.306284 -0.250724 -0.167368 -0.193556 0.002194 0.001587 0.002031 0.010218 0.001892 0.037046 0.006215 -0.004430 0.021865 0.127393 0.032976 0.106508 0.124902 0.112244 0.113583 0.283852 -0.062145 0.00000 1.09343717e+00 -7.62311763e-01 1.04635881e-01 2.54665990e+02 1.53721701e+00 2.03566555e+02 9.92363706e+00 5.99305609e+00 1.66319037e+02 -4.4349 -1.9310 -0.0015 -0.0008 -0.0004 6.1156 10.4299 19.3588 25.6096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4650 18.7623 25.5209 32.7157 35.2470 45.0723 61.4951 66.0857 72.3622 90.2461 93.9587 104.2949 113.1139 126.5989 133.9005 147.2146 155.0946 170.5293 193.3155 217.7177 231.4585 255.1357 263.2078 275.2454 305.4554 336.8732 372.3762 378.7325 388.5080 448.5969 461.6594 479.2672 494.3514 510.4972 554.7364 616.4892 631.1520 656.5831 719.3096 721.3021 725.2957 733.4900 748.5409 769.0288 790.6901 804.3309 835.2772 842.6543 874.1433 887.8204 894.4261 912.3536 927.9790 965.6318 985.2243 987.2082 989.6207 998.6949 1020.8227 1024.4716 1026.7586 1038.9457 1051.8964 1058.2866 1071.6219 1072.8632 1077.4328 1079.1357 1080.5183 1084.3861 1096.0496 1114.8966 1124.7372 1143.9601 1181.6352 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