Gaussian 09 GINC-KIMIK2076 CBGUSER 000210660 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:10,11,26,24,25,16,17,8,9,22,23,13,14,19,5,6,15,21,7,12,20,18,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:55O1NNN2CCC3CCCCC3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8;s9s10;s3s7;s7;s12;s2;s13;s14s16;s4s7;s15;s1s18s19;s3;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28439.inp" -scrdir="/scratch/" chk=000210660.chk nprocshared=4 mem=3GB #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 000210660 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 20 5 6 15 4 12 21 18 8 27 28 9 29 30 12 13 18 10 31 32 11 33 34 11 35 36 37 38 14 16 39 40 17 41 42 19 45 46 17 43 44 47 48 20 20 49 50 22 23 24 51 25 52 26 53 26 54 55 1.2151 1.4911 1.501 1.5004 1.3579 1.4108 1.4437 1.3711 1.5396 1.1122 1.1142 1.5362 1.1156 1.1127 1.4005 1.481 1.4327 1.5336 1.1063 1.1065 1.5344 1.1076 1.108 1.5339 1.1079 1.1078 1.108 1.1077 1.4834 1.5398 1.1117 1.1127 1.5439 1.111 1.1091 1.5366 1.1109 1.1137 1.5383 1.1057 1.1074 1.1053 1.108 1.4843 1.5055 1.1113 1.1146 1.4047 1.4058 1.3969 1.089 1.3961 1.0922 1.3986 1.09 1.3991 1.0904 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 12 3 2 2 2 8 8 27 2 2 2 9 9 29 12 12 13 5 5 5 10 10 31 6 6 6 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 3 3 7 7 7 7 16 16 39 12 12 12 17 17 41 2 2 2 19 19 45 13 13 13 17 17 43 14 14 14 16 16 47 4 4 7 15 15 15 20 20 49 1 1 18 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 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 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 15 15 12 21 21 18 8 27 28 27 28 28 9 29 30 29 30 30 13 18 18 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 7 14 14 16 39 40 39 40 40 17 41 42 41 42 42 19 45 46 45 46 46 17 43 44 43 44 44 16 47 48 47 48 48 7 20 20 20 49 50 49 50 50 18 19 19 22 23 23 24 51 51 25 52 52 26 53 53 26 54 54 25 55 55 114.8494 111.8777 109.943 111.2822 120.4457 128.2646 106.6601 116.7172 108.1747 106.1997 109.5955 109.957 105.5894 114.4269 104.998 112.3197 108.9442 109.0372 106.7235 123.6102 106.0143 130.3611 112.25 110.254 109.3018 110.0252 109.1868 105.5983 112.8573 110.2733 108.4585 110.4274 109.0978 105.4301 113.3468 109.276 109.5935 109.0314 109.6195 105.6864 113.5861 109.1383 109.6787 108.9042 109.5807 105.6434 106.1742 128.6409 125.1827 110.4896 109.4278 110.2759 110.6669 111.0386 104.7964 109.1446 109.9689 111.4289 109.758 110.08 106.4266 108.6684 113.413 109.9674 109.9866 108.6858 106.0142 112.128 109.591 109.3801 109.7829 109.6047 106.1768 112.2258 109.4674 109.3072 109.9368 109.3699 106.3595 109.8673 123.5342 126.5949 112.0 111.0268 109.838 110.2674 109.7543 103.6311 120.5157 123.2333 116.2503 119.5198 119.4341 121.0459 118.9754 120.8189 120.1974 119.0222 120.255 120.7198 120.4742 119.5679 119.9567 120.4283 119.576 119.9958 120.0447 119.9896 119.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D160 D161 D162 D163 D164 D165 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 12 21 4 4 21 21 4 4 12 12 3 3 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 13 13 18 18 12 12 12 18 18 18 12 12 13 13 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 3 3 3 7 7 7 7 7 7 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 2 2 2 45 45 45 46 46 46 13 13 13 43 43 43 44 44 44 4 4 7 7 15 15 49 49 50 50 3 3 23 23 3 3 22 22 21 21 51 51 21 21 52 52 22 22 53 53 23 23 54 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 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 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 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 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 4 4 12 12 12 12 21 21 21 21 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 27 28 8 27 28 9 29 30 9 29 30 19 45 46 19 45 46 18 18 7 14 7 14 22 23 22 23 7 20 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 3 14 3 14 16 39 40 16 39 40 4 20 4 20 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 17 41 42 17 41 42 17 43 44 17 43 44 17 43 44 16 47 48 16 47 48 16 47 48 20 49 50 20 49 50 20 49 50 14 47 48 14 47 48 14 47 48 1 19 1 19 1 18 1 18 1 18 24 51 24 51 25 52 25 52 26 53 26 53 26 54 26 54 25 55 25 55 24 55 24 55 -45.0036 -169.0882 77.962 81.2257 -42.8589 -155.8087 -34.252 -153.6464 90.758 -161.4722 79.1333 -36.4622 79.9799 -42.6664 -161.1677 -151.1589 86.1947 -32.3066 -0.4172 -179.5089 0.2265 -179.2512 179.2293 -0.2484 -140.8735 38.9588 40.2044 -139.9633 0.4445 -178.9036 90.7615 -32.2856 -147.9385 -145.8821 91.0707 -24.5822 -30.2394 -153.2866 91.0605 89.1699 -34.8502 -149.8309 -153.6752 82.3047 -32.6759 -37.5541 -161.5742 83.4451 -178.6953 0.8056 0.0511 179.552 -14.4178 107.6766 -137.5524 167.1636 -70.742 44.029 -0.3087 179.0146 178.3212 -2.3556 -69.9634 168.2192 52.8455 53.2124 -68.605 176.0213 168.6707 46.8533 -68.5204 -76.9993 161.2842 45.9918 46.936 -74.7805 169.9271 162.3658 40.6494 -74.6431 55.906 177.7527 -67.1389 177.8599 -60.2934 54.815 -66.8885 54.9582 170.0666 163.3959 -76.1487 41.6151 -15.9904 104.4651 -137.7711 43.5995 165.7768 -78.2035 -77.7636 44.4137 160.4334 166.2898 -71.5329 44.4868 45.0429 167.3952 -76.4767 -75.5418 46.8104 162.9386 167.6358 -70.012 46.1162 170.58 -65.6701 48.3521 -64.7264 59.0234 173.0456 50.9252 174.675 -71.3028 -61.8582 176.0562 59.6254 176.0738 53.9883 -62.4425 59.8163 -62.2693 -178.7001 174.1632 -6.1532 -5.0732 174.6103 -4.2966 176.0293 -128.4713 51.8546 117.979 -61.695 -179.0566 1.9928 1.1139 -177.8367 179.3598 -1.2654 -0.8105 178.5643 -0.5712 179.8357 178.3861 -1.207 -0.0401 179.9607 -179.4119 0.5889 -0.2605 -179.9407 179.3309 -0.3492 0.5716 -179.7482 -179.4292 0.2511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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= 23005 NPrTT= 116073 LenC2= 17947 LenP2D= 53895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.61D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00369 0.00399 0.00477 0.00524 0.00572 0.00593 0.00650 0.00694 0.00821 0.00997 0.01268 0.01321 0.01468 0.01544 0.01602 0.01716 0.01894 0.02043 0.02046 0.02086 0.02104 0.02107 0.02115 0.02120 0.02124 0.02179 0.02582 0.02847 0.02951 0.03314 0.03561 0.03667 0.03930 0.04182 0.04280 0.04408 0.04434 0.04479 0.04593 0.04674 0.04775 0.04818 0.04971 0.05238 0.05313 0.05381 0.05440 0.05778 0.05855 0.06053 0.06076 0.06979 0.07345 0.07808 0.08072 0.08118 0.08289 0.08589 0.08689 0.08786 0.08798 0.08940 0.09129 0.09278 0.09295 0.09580 0.09689 0.10056 0.11236 0.12165 0.12352 0.12511 0.12866 0.12939 0.13112 0.14576 0.15924 0.15975 0.16000 0.16001 0.16049 0.16568 0.18392 0.19191 0.19651 0.20577 0.21804 0.21884 0.22000 0.22068 0.22720 0.23640 0.23957 0.24458 0.24943 0.25014 0.25145 0.25202 0.27332 0.27469 0.27599 0.27721 0.27739 0.28397 0.28632 0.28940 0.29124 0.30002 0.30765 0.31972 0.32065 0.32108 0.32151 0.32206 0.32265 0.32332 0.32403 0.32418 0.32441 0.32456 0.32512 0.32694 0.32778 0.32801 0.32816 0.32817 0.32838 0.32842 0.32859 0.32894 0.32937 0.32977 0.33026 0.33046 0.33070 0.33158 0.33750 0.33915 0.34418 0.34702 0.34783 0.34856 0.34972 0.35276 0.36109 0.38372 0.39756 0.41036 0.41894 0.43095 0.44625 0.45575 0.45913 0.45971 0.47936 0.50779 0.51700 0.83364 RFO step: Lambda=-3.53579918D-08. 1 2 3 0.00112990 0.00000263 0.00000000 0.00000048 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 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1.96550 1.88431 1.91440 1.88636 1.84243 1.94965 1.91259 1.91291 1.91937 1.90145 1.86594 1.94692 1.90333 1.90817 1.92561 1.90700 1.87119 1.94492 2.10460 2.23365 1.97118 1.96418 1.90530 1.89174 1.89614 1.82892 2.09448 2.13329 2.05536 2.11493 2.07124 2.09682 2.08767 2.10639 2.08860 2.08854 2.07436 2.12025 2.10440 2.08244 2.09624 2.10454 2.08334 2.09530 2.08420 2.09912 2.09985 -0.76391 -2.91459 1.38209 1.52799 -0.62269 -2.60919 -0.60813 -2.73328 1.53525 -2.92964 1.22839 -0.78627 1.26590 -0.90948 -2.93654 -2.67606 1.43174 -0.59532 -0.00807 -3.11031 0.00940 -3.07012 3.10577 0.02625 -2.66567 0.45454 0.52352 -2.63945 0.00369 -3.13444 1.54034 -0.61897 -2.64554 -2.61632 1.50756 -0.51901 -0.61583 -2.77514 1.48148 1.50018 -0.68995 -2.69850 -2.68061 1.41244 -0.59611 -0.67951 -2.86964 1.40499 -3.13054 -0.04842 -0.00655 3.07557 -0.19756 1.92507 -2.34961 2.96649 -1.19407 0.81444 0.00185 3.13966 3.12398 -0.02140 -1.17155 2.97297 0.95766 0.98221 -1.15645 3.11142 3.01208 0.87341 -1.14190 -1.25119 2.89659 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0.00006 -0.00010 -0.00007 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00003 0.00013 0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00010 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00013 0.00008 0.00007 0.00002 -0.00009 -0.00009 0.00001 -0.00004 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00004 0.00008 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00004 0.00004 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 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-0.00015 -0.00007 -0.00042 -0.00002 -0.00022 0.00018 -0.00015 -0.00013 -0.00014 -0.00011 -0.00009 -0.00010 -0.00012 -0.00010 -0.00011 0.00012 0.00012 0.00011 0.00014 0.00014 0.00012 0.00014 0.00014 0.00013 -0.00003 -0.00005 -0.00002 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00003 -0.00026 -0.00027 -0.00025 -0.00003 -0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 -0.00014 -0.00011 -0.00012 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00006 -0.00003 0.00152 0.00181 0.00177 0.00140 0.00170 0.00165 0.00147 0.00177 0.00173 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00028 -0.00035 -0.00071 -0.00078 -0.00196 -0.00188 -0.00213 -0.00206 -0.00217 -0.00209 0.00005 -0.00002 -0.00002 -0.00010 0.00000 -0.00007 0.00007 0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00007 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 0.00002 2.40287 2.80678 2.81440 2.80543 2.62934 2.65910 2.71154 2.59828 2.94738 2.08855 2.09618 2.92122 2.09540 2.11871 2.64723 2.85022 2.71751 2.92503 2.09660 2.09512 2.92980 2.09354 2.09399 2.92360 2.09545 2.09875 2.09550 2.09789 2.84851 2.93200 2.09428 2.08732 2.93609 2.09698 2.09154 2.90772 2.11288 2.08816 2.92727 2.08980 2.09532 2.09028 2.09334 2.79904 2.88490 2.09077 2.09513 2.67694 2.67876 2.66834 2.06460 2.66275 2.06472 2.66985 2.07009 2.67465 2.06996 2.06945 2.03541 1.99594 1.93145 1.95262 2.06268 2.26705 1.82485 2.04718 1.86390 1.90321 1.91091 1.88324 1.84542 2.01660 1.86457 1.94326 1.90676 1.87386 1.85201 2.15395 1.84312 2.28595 1.96446 1.91933 1.89695 1.92928 1.89304 1.85716 1.99163 1.91997 1.87232 1.93704 1.88277 1.85333 2.00545 1.91373 1.88470 1.89422 1.90401 1.85602 2.01695 1.90439 1.88472 1.89106 1.90479 1.85540 1.85919 2.23969 2.18252 1.92773 1.90959 1.92283 1.92534 1.94161 1.83457 1.89915 1.93300 1.94166 1.90046 1.92676 1.86244 1.96468 1.96549 1.88439 1.91441 1.88642 1.84246 1.94969 1.91257 1.91289 1.91938 1.90143 1.86595 1.94688 1.90336 1.90816 1.92560 1.90702 1.87121 1.94496 2.10451 2.23371 1.97116 1.96419 1.90523 1.89197 1.89599 1.82892 2.09444 2.13318 2.05550 2.11487 2.07126 2.09685 2.08765 2.10635 2.08866 2.08852 2.07435 2.12027 2.10439 2.08245 2.09624 2.10453 2.08335 2.09530 2.08422 2.09911 2.09983 -0.76338 -2.91397 1.38269 1.52853 -0.62205 -2.60858 -0.60864 -2.73370 1.53478 -2.93008 1.22805 -0.78666 1.26683 -0.90845 -2.93559 -2.67514 1.43277 -0.59437 -0.00815 -3.11026 0.00922 -3.07011 3.10545 0.02612 -2.66543 0.45486 0.52392 -2.63898 0.00399 -3.13450 1.54020 -0.61913 -2.64571 -2.61656 1.50730 -0.51927 -0.61605 -2.77538 1.48123 1.50039 -0.68975 -2.69834 -2.68052 1.41253 -0.59606 -0.67938 -2.86952 1.40508 -3.13038 -0.04845 -0.00620 3.07573 -0.19748 1.92515 -2.34945 2.96633 -1.19422 0.81437 0.00143 3.13964 3.12376 -0.02121 -1.17169 2.97285 0.95753 0.98210 -1.15654 3.11132 3.01196 0.87331 -1.14201 -1.25107 2.89671 0.88702 0.93003 -1.20538 3.06812 2.95357 0.81816 -1.19153 0.91167 3.05416 -1.21571 3.06078 -1.07991 0.93340 -1.20706 0.93543 2.94874 2.80343 -1.39134 0.67698 -0.26523 1.82319 -2.39168 0.75455 2.88612 -1.35456 -1.35874 0.77283 2.81534 2.89558 -1.25604 0.78647 0.81904 2.95026 -1.29209 -1.28951 0.84172 2.88255 2.95452 -1.19744 0.84340 3.00828 -1.12559 0.89725 -1.07186 1.07746 3.10030 0.92869 3.07801 -1.18234 -1.11718 3.04765 0.99462 3.03835 0.91999 -1.13304 0.99859 -1.11977 3.11038 -3.12853 0.00187 0.01672 -3.13607 -0.12284 3.03021 -2.31173 0.84132 1.99343 -1.13671 3.14154 0.03462 0.02156 -3.08535 -3.13496 -0.00202 -0.01445 3.11849 -0.01203 -3.13807 3.09524 -0.03080 -0.00232 -3.13958 -3.13502 0.01091 -0.00456 -3.13866 3.12136 -0.01274 0.01179 -3.13730 -3.13416 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.008806 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 20 5 6 15 4 12 21 18 8 27 28 9 29 30 12 13 18 10 31 32 11 33 34 11 35 36 37 38 14 16 39 40 17 41 42 19 45 46 17 43 44 47 48 20 20 49 50 22 23 24 51 25 52 26 53 26 54 55 1.2715 1.4853 1.4893 1.4845 1.3914 1.4071 1.4349 1.3749 1.5597 1.1052 1.1092 1.5458 1.1088 1.1212 1.4009 1.5082 1.438 1.5478 1.1095 1.1087 1.5504 1.1079 1.1081 1.5471 1.1089 1.1106 1.1089 1.1102 1.5074 1.5515 1.1083 1.1046 1.5537 1.1097 1.1068 1.5387 1.1181 1.105 1.549 1.1059 1.1088 1.1061 1.1078 1.4812 1.5266 1.1064 1.1087 1.4166 1.4175 1.412 1.0925 1.4091 1.0926 1.4128 1.0954 1.4154 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 12 3 2 2 2 8 8 27 2 2 2 9 9 29 12 12 13 5 5 5 10 10 31 6 6 6 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 3 3 7 7 7 7 16 16 39 12 12 12 17 17 41 2 2 2 19 19 45 13 13 13 17 17 43 14 14 14 16 16 47 4 4 7 15 15 15 20 20 49 1 1 18 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 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 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 15 15 12 21 21 18 8 27 28 27 28 28 9 29 30 29 30 30 13 18 18 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 7 14 14 16 39 40 39 40 40 17 41 42 41 42 42 19 45 46 45 46 46 17 43 44 43 44 44 16 47 48 47 48 48 7 20 20 20 49 50 49 50 50 18 19 19 22 23 23 24 51 51 25 52 52 26 53 53 26 54 54 25 55 55 116.6185 114.3662 110.6596 111.8729 118.1819 129.8978 104.5613 117.2941 106.7962 109.0435 109.4903 107.9002 105.7333 115.5462 106.8344 111.3359 109.25 107.3633 106.1106 123.4151 105.6025 130.973 112.553 109.9688 108.6887 110.5403 108.465 106.4067 114.1128 110.005 107.2755 110.9842 107.8768 106.1869 114.9039 109.6497 107.985 108.531 109.091 106.3413 115.5637 109.1143 107.9865 108.3484 109.1362 106.3057 106.5248 128.3302 125.0436 110.4519 109.41 110.1734 110.3138 111.2477 105.1083 108.8161 110.7511 111.2514 108.8879 110.393 106.7085 112.5764 112.6147 107.9629 109.687 108.0804 105.5634 111.7064 109.5834 109.6017 109.9717 108.9452 106.9106 111.5503 109.0528 109.3298 110.3296 109.2632 107.2113 111.4359 120.5849 127.9788 112.9404 112.5393 109.1654 108.3887 108.6407 104.7896 120.005 122.2283 117.7635 121.1765 118.6734 120.1388 119.6148 120.6872 119.6682 119.6647 118.8518 121.4815 120.5732 119.3152 120.1056 120.5811 119.3665 120.0519 119.4157 120.2706 120.3123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 D162 D163 D164 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 12 21 4 4 21 21 4 4 12 12 3 3 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 13 13 18 18 12 12 12 18 18 18 12 12 13 13 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 3 3 3 7 7 7 7 7 7 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 2 2 2 45 45 45 46 46 46 13 13 13 43 43 43 44 44 44 4 4 7 7 15 15 49 49 50 50 3 3 23 23 3 3 22 22 21 21 51 51 21 21 52 52 22 22 53 53 23 23 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 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 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 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 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 4 4 12 12 12 12 21 21 21 21 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 27 28 8 27 28 9 29 30 9 29 30 19 45 46 19 45 46 18 18 7 14 7 14 22 23 22 23 7 20 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 3 14 3 14 16 39 40 16 39 40 4 20 4 20 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 17 41 42 17 41 42 17 43 44 17 43 44 17 43 44 16 47 48 16 47 48 16 47 48 20 49 50 20 49 50 20 49 50 14 47 48 14 47 48 14 47 48 1 19 1 19 1 18 1 18 1 18 24 51 24 51 25 52 25 52 26 53 26 53 26 54 26 54 25 55 25 55 24 55 24 -43.7686 -166.994 79.188 87.5476 -35.6777 -149.4957 -34.843 -156.6052 87.9631 -167.8562 70.3816 -45.05 72.5309 -52.1095 -168.2515 -153.3272 82.0324 -34.1096 -0.4622 -178.2076 0.5384 -175.9051 177.9478 1.5042 -152.7319 26.043 29.9957 -151.2294 0.2112 -179.5904 88.2549 -35.4642 -151.5782 -149.904 86.3769 -29.737 -35.2844 -159.0035 84.8825 85.9542 -39.5311 -154.6128 -153.5877 80.9271 -34.1547 -38.9329 -164.4181 80.5001 -179.3667 -2.7742 -0.3752 176.2173 -11.3193 110.2982 -134.6228 169.9673 -68.4152 46.6637 0.1057 179.889 178.9908 -1.2259 -67.1246 170.3388 54.8701 56.2766 -66.26 178.2713 172.5794 50.0428 -65.4259 -71.6877 165.9623 50.8163 53.2792 -69.0709 175.7831 169.2193 46.8692 -68.2768 52.2368 174.9936 -69.654 175.3734 -61.8698 53.4826 -69.1572 53.5996 168.952 160.6396 -79.7024 38.8024 -15.1949 104.4631 -137.0321 43.2344 165.3626 -77.6095 -77.8471 44.281 161.3089 165.9123 -71.9596 45.0683 46.9261 169.0377 -74.033 -73.8841 48.2275 165.1568 169.2838 -68.6046 48.3247 172.2747 -64.5954 51.3072 -61.4929 61.637 177.5396 53.1256 176.2555 -67.8419 -64.0087 174.6183 56.9892 174.0865 52.7135 -64.9156 57.2168 -64.1562 178.2147 -179.2359 0.1273 0.9984 -179.6384 -6.9258 173.726 -132.3298 48.3221 114.3393 -65.0088 179.9938 1.9849 1.2367 -176.7722 -179.6197 -0.1119 -0.8318 178.6761 -0.688 -179.7971 177.3414 -1.7677 -0.1288 -179.8815 -179.6233 0.624 -0.2626 -179.8323 178.8394 -0.7303 0.6744 -179.7561 -179.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2548999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 -3.4759 -1.6561 -0.2954 3.8616 -128.4455 -151.4312 -154.0550 -0.5714 2.4213 -0.9351 16.1984 -6.7873 -9.4111 -0.5714 2.4213 -0.9351 -95.7852 -44.0440 2.9937 -75.2655 -18.1312 -29.0727 -15.3835 2.3406 21.3591 6.3422 -15421.6238 -3957.9906 -691.1038 162.3509 210.9941 122.7644 23.2349 -13.3541 101.6028 -3124.2324 -2790.9872 -790.0009 73.9733 -36.8016 10.4349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:10,11,26,24,25,16,17,8,9,22,23,13,14,19,5,6,15,21,7,12,20,18,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:55O1NNN2CCC3CCCCC3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8;s9s10;s3s7;s7;s12;s2;s13;s14s16;s4s7;s15;s1s18s19;s3;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977297 0.0837328 0.0682794 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= 299 300 300 300 300 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 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= 23005 NPrTT= 116073 LenC2= 17881 LenP2D= 53672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.86D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1093.18172293176 -1093.27254828150 -0.090825349739 -1093.01572101696 0.256827264541 -1093.40761194422 -0.391890927265 -1093.59827816818 -0.190666223957 -1093.63910496100 -0.040826792821 -1093.70572982272 -0.066624861723 -1093.70992440377 -0.004194581042 -1093.71051662334 -0.000592219576 -1093.71057897113 -0.000062347791 -1093.71058785375 -0.000008882616 -1093.71098325649 -0.000395402743 -1093.71099176052 -0.000008504031 -1093.71098812590 0.000003634626 -1093.71099310284 -0.000004976941 -1093.71099325497 -0.000000152128 -1093.71099325966 -0.000000004696 -1093.71099326077 -0.000000001111 -1093.71099326085 -0.000000000076 -1093.71099326088 -0.000000000025 -1093.71099326 20 1.088792042799e+03 -6.984765792058e+03 2.581728676303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36752269e+00 -6.51565576e-01 -1.16237472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019305352 0.076225563 -0.011447451 0.001809913 0.012792459 -0.009073852 -0.017494220 0.007148991 -0.002457803 0.027940198 -0.013930396 0.004252914 -0.007829055 -0.006569768 0.008431670 -0.010111351 -0.003915088 0.013256864 -0.001205032 -0.011630611 0.000373874 -0.000474729 -0.002663227 -0.007083350 0.002182025 0.001761323 0.005936524 0.006802670 -0.000035839 -0.007220201 0.009504944 -0.003501261 0.000014977 0.011001146 -0.002055344 -0.000862267 0.006767293 0.015642442 -0.002856848 -0.012196090 -0.003492987 -0.000400456 -0.002000072 -0.006561543 0.012002781 -0.001019770 0.006428078 -0.002753879 -0.004942503 0.003141887 0.003087863 -0.010914380 0.001203615 0.000726357 0.007538651 -0.007751239 0.000791644 -0.026631071 -0.073949595 0.009577909 0.009089333 0.014367098 -0.000245721 -0.000736018 0.005725022 -0.002173100 0.008986136 0.003834530 0.003406538 -0.009056139 -0.001618502 -0.005756460 0.003906560 -0.007148961 0.006055953 -0.006338007 -0.009881725 0.000474197 0.002289232 0.002417457 0.003920673 -0.000287291 0.000920893 -0.006128865 0.002142898 0.001460124 -0.003797498 0.000980157 0.001065868 -0.002414804 -0.000329837 0.002024316 0.000164853 0.000016619 -0.001447815 -0.000843065 -0.000247604 0.000659533 0.000738151 -0.000116654 0.001600606 -0.000587775 0.001247024 0.000528416 -0.000472406 -0.001512859 -0.001047402 0.000915007 0.000749182 -0.001148530 -0.000545419 -0.001056629 0.001332048 0.000464584 -0.000898356 0.000333483 -0.001383085 -0.003450556 -0.001423300 0.003451535 -0.001398741 0.001671708 0.000843255 -0.000189829 0.000109557 -0.001332180 -0.000297634 0.000450095 0.000335987 -0.000644320 -0.001319159 -0.000837648 0.002125547 0.000639587 -0.002278835 0.001216146 -0.005984854 -0.001645307 -0.000948516 -0.000496157 -0.000480627 0.001012173 -0.000271589 0.000175226 -0.002151566 0.003308933 0.001027686 0.001261912 0.003330202 -0.003082331 -0.000049077 0.002043530 -0.001905771 0.000655032 0.002202565 -0.000506640 -0.002783934 -0.000602590 -0.002290585 0.001018937 -0.002268158 0.002191598 -0.002237242 -0.003654285 0.000245615 0.076225563 0.010240105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.72366817695 -1093.72367241373 -0.000004236789 -1093.72367207528 0.000000338452 -1093.72367246844 -0.000000393160 -1093.72367247417 -0.000000005730 -1093.72367247670 -0.000000002527 -1093.72367247697 -0.000000000271 -1093.72367247696 0.000000000011 -1093.72367248 8 1.088078384692e+03 -6.955207547573e+03 2.567321695863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.910500 -9.904018 -9.902803 -9.902201 -9.901983 -9.897001 -9.896163 -9.887035 -9.882883 -9.882190 -9.881793 -9.879499 -0.971977 -0.935436 -0.818016 -0.808279 -0.770647 -0.762344 -0.715183 -0.702141 -0.690391 -0.685664 -0.683450 -0.678926 -0.663420 -0.616246 -0.591824 -0.587849 -0.584082 -0.569640 -0.555117 -0.534785 -0.528676 -0.498426 -0.493952 -0.481374 -0.476886 -0.470057 -0.447500 -0.435020 -0.431583 -0.423024 -0.411539 -0.407432 -0.402264 -0.399266 -0.394558 -0.386618 -0.385503 -0.381382 -0.371921 -0.366598 -0.364723 -0.362451 -0.360447 -0.347247 -0.345000 -0.343775 -0.333101 -0.330467 -0.327566 -0.322732 -0.318339 -0.314466 -0.299057 -0.296124 -0.294193 -0.290048 -0.285518 -0.279541 -0.277288 -0.269428 -0.262519 -0.259238 -0.258059 -0.246556 -0.238204 -0.216625 -0.205573 -0.192652 -0.139224 -0.085391 -0.049999 -0.048192 -0.006832 0.054252 0.074289 0.081928 0.085461 0.089039 0.093290 0.099033 0.100487 0.104153 0.110629 0.114668 0.116996 0.120446 0.122724 0.127847 0.130214 0.131145 0.136262 0.140221 0.141414 0.145180 0.147410 0.152925 0.156562 0.159589 0.162977 0.165661 0.169271 0.176025 0.178525 0.179821 0.185056 0.185727 0.193304 0.198331 0.199984 0.205805 0.206578 0.211154 0.214384 0.216669 0.220417 0.222034 0.225105 0.237694 0.242078 0.244213 0.254054 0.256439 0.259114 0.262757 0.263719 0.268441 0.271287 0.275679 0.280205 0.281027 0.291980 0.297472 0.298249 0.300756 0.305254 0.311395 0.313148 0.320123 0.323560 0.327515 0.328820 0.333598 0.335948 0.337853 0.344242 0.350042 0.355599 0.361123 0.364292 0.369599 0.374173 0.379852 0.383816 0.385001 0.388597 0.395359 0.399930 0.401504 0.404902 0.408904 0.411728 0.414808 0.418929 0.422385 0.427800 0.434895 0.438607 0.448317 0.455568 0.458027 0.467213 0.477077 0.480188 0.484438 0.490560 0.498217 0.500524 0.506830 0.516505 0.522853 0.536136 0.546257 0.548786 0.557412 0.566566 0.574509 0.578934 0.592109 0.596000 0.603114 0.607782 0.618778 0.628281 0.636025 0.646584 0.652615 0.672842 0.678847 0.696172 0.703047 0.730996 0.746067 0.775181 0.788024 0.818437 0.831320 0.844363 0.849050 0.868061 0.879019 0.897033 0.907544 0.919112 0.922547 0.928389 0.939453 0.947515 0.956166 0.956407 0.969248 0.971115 0.978325 0.989349 1.001225 1.012016 1.013011 1.027228 1.035290 1.043852 1.049375 1.087062 1.094991 1.100030 1.110904 1.115177 1.121795 1.125662 1.128891 1.130502 1.142894 1.148592 1.160987 1.170254 1.177017 1.192475 1.193962 1.204273 1.215664 1.226059 1.259160 1.263402 1.273557 1.277848 1.294777 1.335905 1.351424 1.394735 1.430744 1.444375 1.459374 1.492136 1.509921 1.534473 1.574910 1.630749 1.699014 22.284225 22.376338 22.483488 22.530983 22.535308 22.547868 22.573176 22.586214 22.590379 22.602895 22.618471 22.626825 22.654937 22.655812 22.666246 22.680217 22.685518 22.688559 22.701235 22.709221 22.762162 22.804059 31.498877 31.572172 31.577974 41.558618 29.117178 22.044721 22.046630 22.049197 15.955457 15.956196 15.954200 15.950849 15.954466 15.955764 15.957037 15.955834 15.956122 15.954421 15.952535 15.958279 15.958808 15.957969 15.958618 15.958395 15.957085 15.954625 15.958000 15.958700 15.958487 15.958048 1.914115 2.612626 1.697357 1.656635 1.585532 1.628789 1.361964 1.587240 1.610145 1.603327 1.546556 1.438913 1.620484 1.576023 1.525845 1.513608 1.457832 1.476459 1.539298 1.516489 1.488953 1.355729 1.246338 1.368104 1.390575 1.422736 1.440418 1.152200 1.149278 1.015807 1.291236 1.250672 1.230992 1.233412 1.089186 1.111245 1.094419 1.193521 1.285341 1.138964 1.307524 1.363460 1.601329 1.112793 1.302365 1.179254 1.309100 1.465977 1.358409 1.240991 1.287787 1.370595 1.248121 1.317144 1.341348 1.266507 1.383292 1.353280 1.260178 1.124077 1.335257 1.307153 1.364027 1.837919 1.247793 1.484015 1.476817 2.351183 1.725512 1.941263 1.410461 1.591011 1.817153 1.764897 1.262443 1.384546 1.513539 1.282855 1.601606 0.994244 1.088290 1.232466 1.355887 1.311178 1.341183 1.199122 0.966940 1.398099 1.333673 1.253482 1.314751 1.203452 1.280577 1.207940 1.198732 1.255326 1.326680 1.385720 1.368430 1.310819 1.511440 1.380802 1.438132 1.514887 1.465978 1.319442 1.552412 1.478819 1.305990 1.200666 1.437525 1.280508 1.552313 1.348275 1.233545 1.504584 1.496507 1.449647 1.485278 1.563320 1.432817 1.391319 1.370238 1.319822 1.401568 1.548939 1.616779 1.729914 1.467944 1.364318 1.571561 1.411001 1.507864 1.322391 1.576441 1.508315 1.534985 1.615314 1.397127 1.533076 1.370320 1.962295 1.654617 2.042937 1.340519 1.826133 1.463638 1.781734 1.688531 1.477171 1.669954 1.680214 1.692554 1.968211 1.713565 1.587043 1.774465 1.756864 1.878936 2.168328 1.853332 2.150043 2.053110 2.216562 1.819665 2.182732 1.838038 2.272437 2.283233 2.491379 2.392459 2.254478 2.400927 2.466133 2.197352 2.081367 2.183747 2.214918 1.968228 2.399346 1.920086 1.809442 2.503539 1.919998 2.372676 1.934394 2.050184 2.027535 2.248223 2.043162 2.309312 2.022893 2.506926 1.971479 2.225208 2.017088 2.337199 2.242908 2.149576 2.666733 2.158627 2.148307 2.318476 2.161608 2.506040 2.424200 2.846631 2.618485 2.906872 2.586143 2.834879 2.841161 2.883271 2.859498 2.831192 2.912959 2.871913 2.862156 2.857418 2.909324 2.971029 3.044139 2.968841 2.912446 2.974178 2.957154 2.928406 2.980735 3.027347 2.807473 2.799558 2.645707 2.748391 2.664654 2.652462 2.675734 2.678162 2.674629 2.618350 2.673766 2.679246 2.885333 2.818715 2.783764 2.824242 2.695903 2.700287 2.747817 2.756511 3.045003 2.678930 2.713089 2.738357 2.690407 2.718975 2.786716 3.203762 2.905209 3.055633 2.859868 3.505655 3.360262 3.107490 3.985194 3.901426 5.138906 57.409504 57.417879 57.417850 57.414172 57.413877 57.408074 57.405445 57.410086 57.409863 57.409800 57.400581 57.398834 57.387607 57.386110 57.393613 57.388461 57.382447 57.380741 57.381570 57.383852 57.381899 57.394735 80.087963 80.060072 80.060075 105.844055 1.088078384692D+03 PT9070.500S 2017-11-20T22:27:54.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13243 0.85924 0.97013 0.85539 1.33829 1.10007 0.97137 0.42223 0.20497 0.34460 1.15947 0.83078 0.83652 0.75421 0.95703 0.95071 1.08135 0.13995 0.09149 0.25632 1.15926 0.83085 0.83080 0.77142 0.93777 0.99557 1.12261 0.06718 0.19230 0.41589 1.15992 0.83004 0.89394 0.83782 0.84806 1.09712 0.91259 -0.01903 0.19611 0.28627 1.17435 0.81417 0.73252 0.63218 0.92109 0.85552 0.84803 0.16252 0.14266 0.14013 1.17437 0.81419 0.73400 0.62007 0.82466 0.88093 0.91281 0.08107 0.14754 0.18329 1.17429 0.81376 0.74754 0.43759 0.89771 0.92689 0.79904 -0.08452 -0.05207 0.22641 1.17428 0.81423 0.72576 0.60417 0.86536 0.91222 0.89014 0.06262 0.18439 0.14794 1.17427 0.81421 0.72386 0.62230 0.87812 0.90249 0.88777 0.10288 0.16240 0.13888 1.17430 0.81424 0.72581 0.60441 0.87479 0.89178 0.89098 0.10704 0.18832 0.15714 1.17430 0.81424 0.72650 0.60110 0.89267 0.90140 0.86405 0.17103 0.18460 0.07664 1.17431 0.81393 0.75153 0.34838 0.94067 0.80168 0.84439 -0.05580 -0.05884 0.21153 1.17421 0.81421 0.72198 0.63820 0.89752 0.87205 0.92661 0.10476 0.12206 0.22299 1.17422 0.81420 0.72269 0.62433 0.87864 0.89239 0.92420 0.13550 0.10473 0.20321 1.17433 0.81414 0.72939 0.64795 0.83622 0.86238 0.92828 0.06334 0.10526 0.22188 1.17428 0.81425 0.72156 0.63141 0.85520 0.90721 0.90077 0.05028 0.18891 0.18158 1.17428 0.81424 0.72170 0.63786 0.90546 0.84477 0.90981 0.16123 0.06549 0.18840 1.17430 0.81373 0.75455 0.49263 0.93267 0.84131 0.83612 0.00833 0.06462 0.25220 1.17422 0.81407 0.72568 0.64322 0.87046 0.90262 0.92436 0.06788 0.14216 0.25096 1.17454 0.81366 0.79143 0.30084 0.93838 0.88192 0.68343 0.07492 0.02725 0.15008 1.17436 0.81407 0.76705 0.30392 0.87991 0.82250 0.88340 -0.06370 -0.01505 -0.01352 1.17433 0.81406 0.75378 0.52482 0.87142 0.91979 0.84913 0.12959 0.10480 0.20694 1.17435 0.81405 0.75489 0.53737 0.89781 0.89407 0.83779 0.20125 0.08074 0.19793 1.17438 0.81411 0.75554 0.52151 0.88383 0.89312 0.84603 0.18666 -0.00109 0.15457 1.17439 0.81412 0.75698 0.51507 0.86868 0.90693 0.84476 0.04973 0.09989 0.17357 1.17439 0.81415 0.75628 0.52203 0.87362 0.91318 0.83456 0.09910 0.14724 0.11090 0.51638 0.27732 0.51508 0.27600 0.51488 0.27191 0.51659 0.30164 0.51388 0.27619 0.51507 0.28587 0.51273 0.27553 0.51463 0.28261 0.51606 0.28212 0.51512 0.28169 0.51619 0.28395 0.51488 0.28396 0.50918 0.26885 0.50557 0.24129 0.51203 0.27543 0.51008 0.24641 0.51493 0.27244 0.51392 0.27725 0.51485 0.28314 0.51137 0.24825 0.51514 0.27385 0.51310 0.27174 0.50600 0.24953 0.50021 0.23903 0.51731 0.23783 0.51110 0.21259 0.51806 0.24764 0.51747 0.24605 0.51824 0.24539 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.198721 -0.057831 -0.323653 -0.042837 -0.423166 -0.372930 0.113348 -0.381115 -0.407184 -0.428818 -0.406540 0.228229 -0.494596 -0.474101 -0.383168 -0.425440 -0.423245 -0.170477 -0.515609 0.163554 0.447038 -0.348658 -0.390263 -0.228663 -0.204122 -0.245448 0.206305 0.208920 0.213211 0.181768 0.209927 0.199056 0.211739 0.202762 0.201821 0.203185 0.199859 0.201165 0.221975 0.253139 0.212533 0.243510 0.212635 0.208825 0.202008 0.240383 0.211013 0.215152 0.244463 0.260764 0.244856 0.276303 0.234302 0.236476 0.236363 0.00000 -9.96419 -9.94681 -9.92789 -9.92200 -9.92028 -9.91951 -9.91819 -9.91675 -9.91540 -9.91050 -9.90402 -9.90280 -9.90220 -9.90198 -9.89700 -9.89616 -9.88704 -9.88288 -9.88219 -9.88179 -9.87950 -0.97198 -0.93544 -0.81802 -0.80828 -0.77065 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0.25644 0.25911 0.26276 0.26372 0.26844 0.27129 0.27568 0.28020 0.28103 0.29198 0.29747 0.29825 0.30076 0.30525 0.31139 0.31315 0.32012 0.32356 0.32751 0.32882 0.33360 0.33595 0.33785 0.34424 0.35004 0.35560 0.36112 0.36429 0.36960 0.37417 0.37985 0.38382 0.38500 0.38860 0.39536 0.39993 0.40150 0.40490 0.40890 0.41173 0.41481 0.41893 0.42239 0.42780 0.43490 0.43861 0.44832 0.45557 0.45803 0.46721 0.47708 0.48019 0.48444 0.49056 0.49822 0.50052 0.50683 0.51651 0.52285 0.53614 0.54626 0.54879 0.55741 0.56657 0.57451 0.57893 0.59211 0.59600 0.60311 0.60778 0.61878 0.62828 0.63602 0.64658 0.65262 0.67284 0.67885 0.69617 0.70305 0.73100 0.74607 0.77518 0.78802 0.81844 0.83132 0.84436 0.84905 0.86806 0.87902 0.89703 0.90754 0.91911 0.92255 0.92839 0.93945 0.94751 0.95617 0.95641 0.96925 0.97111 0.97833 0.98935 1.00122 1.01202 1.01301 1.02723 1.03529 1.04385 1.04938 1.08706 1.09499 1.10003 1.11090 1.11518 1.12179 1.12566 1.12889 1.13050 1.14289 1.14859 1.16099 1.17025 1.17702 1.19248 1.19396 1.20427 1.21566 1.22606 1.25916 1.26340 1.27356 1.27785 1.29478 1.33590 1.35142 1.39474 1.43074 1.44438 1.45937 1.49214 1.50992 1.53447 1.57491 1.63075 1.69901 22.28422 22.37634 22.48349 22.53098 22.53531 22.54787 22.57318 22.58621 22.59038 22.60290 22.61847 22.62682 22.65494 22.65581 22.66625 22.68022 22.68552 22.68856 22.70123 22.70922 22.76216 22.80406 31.49888 31.57217 31.57797 41.55862 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13253 0.85916 0.97363 0.88132 1.33293 1.06990 0.96171 0.43615 0.22650 0.36130 1.15935 0.83093 0.82691 0.73384 0.94814 0.96668 1.10529 0.12130 0.10069 0.27168 1.15928 0.83084 0.83131 0.77859 0.93346 0.99681 1.11512 0.08623 0.17451 0.41050 1.16002 0.82992 0.90032 0.86291 0.82721 1.08359 0.91671 -0.00115 0.18060 0.29411 1.17435 0.81420 0.73213 0.63477 0.92351 0.85778 0.84350 0.14483 0.14470 0.13041 1.17437 0.81421 0.73320 0.62190 0.82296 0.87953 0.91616 0.07764 0.14993 0.17238 1.17432 0.81379 0.74639 0.45828 0.89039 0.91978 0.79908 -0.09056 -0.04259 0.21898 1.17431 0.81424 0.72498 0.61648 0.85790 0.91049 0.88358 0.06776 0.18569 0.14271 1.17429 0.81422 0.72324 0.62934 0.87464 0.90164 0.88176 0.10001 0.16294 0.13860 1.17433 0.81425 0.72556 0.61278 0.87023 0.88938 0.88663 0.10239 0.18670 0.15220 1.17433 0.81425 0.72588 0.61054 0.88697 0.90093 0.85816 0.17007 0.17963 0.08172 1.17434 0.81394 0.75159 0.36382 0.93539 0.80343 0.83731 -0.07148 -0.06361 0.20906 1.17424 0.81421 0.72330 0.64073 0.89354 0.86005 0.92958 0.10637 0.12630 0.21708 1.17424 0.81420 0.72257 0.63872 0.86736 0.89052 0.92469 0.13863 0.11402 0.19972 1.17432 0.81417 0.72974 0.63948 0.83142 0.86161 0.93890 0.04882 0.09709 0.23598 1.17429 0.81426 0.72146 0.63671 0.84989 0.90654 0.89793 0.05390 0.18821 0.17677 1.17430 0.81424 0.72136 0.64602 0.90394 0.83977 0.90838 0.16198 0.06462 0.18825 1.17432 0.81373 0.75582 0.49149 0.92889 0.84471 0.83023 0.00174 0.04508 0.24764 1.17423 0.81408 0.72542 0.64778 0.86772 0.89657 0.92764 0.07047 0.14318 0.23999 1.17463 0.81368 0.78991 0.35095 0.92603 0.86762 0.66470 0.07021 0.01679 0.17029 1.17437 0.81410 0.76650 0.31411 0.89546 0.82391 0.86087 -0.08577 -0.02265 0.05519 1.17435 0.81408 0.75230 0.53529 0.87812 0.92375 0.82624 0.12046 0.09363 0.21723 1.17437 0.81406 0.75427 0.54887 0.91519 0.89456 0.80946 0.19498 0.06068 0.20913 1.17441 0.81413 0.75501 0.53456 0.89720 0.89442 0.81406 0.17255 -0.01009 0.18389 1.17442 0.81414 0.75622 0.52993 0.88034 0.91238 0.81069 0.03806 0.09293 0.19804 1.17442 0.81417 0.75573 0.53357 0.88054 0.91765 0.80592 0.06877 0.13773 0.15624 0.51899 0.28160 0.51691 0.27711 0.51738 0.26909 0.51367 0.31454 0.51253 0.28171 0.51388 0.29257 0.51224 0.27885 0.51431 0.28891 0.51516 0.28473 0.51397 0.29157 0.51537 0.28727 0.51378 0.28993 0.50993 0.26313 0.50909 0.24127 0.51192 0.27287 0.51083 0.23934 0.51446 0.27219 0.51332 0.28050 0.51218 0.29040 0.51458 0.24538 0.51459 0.27441 0.51283 0.27172 0.50839 0.24862 0.50268 0.24100 0.51686 0.23808 0.50994 0.20830 0.51560 0.25503 0.51521 0.25238 0.51530 0.25183 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235127 -0.064814 -0.316650 -0.054245 -0.400158 -0.362270 0.112140 -0.378129 -0.400681 -0.414443 -0.402490 0.246209 -0.485383 -0.484682 -0.371535 -0.419953 -0.422869 -0.133643 -0.507092 0.155205 0.403910 -0.335446 -0.375584 -0.230153 -0.207149 -0.244740 0.199405 0.205980 0.213534 0.171786 0.205763 0.193554 0.208903 0.196780 0.200115 0.194461 0.197363 0.196288 0.226939 0.249646 0.215203 0.249839 0.213357 0.206181 0.197415 0.240034 0.211002 0.215451 0.242986 0.256321 0.245064 0.281763 0.229363 0.232409 0.232867 0.00000 -1.45171129e+00 -6.30136309e-01 -2.44870909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6899 -1.6016 -0.6224 4.0704 -128.4018 -151.8467 -155.7409 -3.1853 2.8924 -1.6687 16.9280 -6.5169 -10.4111 -3.1853 2.8924 -1.6687 -107.5627 -50.9233 -1.6184 -75.9848 -9.1610 -30.2699 -9.2615 7.1954 14.4478 5.4187 -15396.8372 -4070.9000 -671.8807 210.6539 170.6157 181.1934 -1.0618 -58.0149 92.7148 -3176.5698 -2824.1280 -825.4220 74.4030 -45.5798 21.8279 0 -1093.7236725 7.914E-9 1.066E-5 12.5855788,-4.8451531,-7.7404257,-2.368157,2.1504302,-1.2406625 C01 [X(C22H29N3O1)] -1.4517113 -0.6301363 -0.2448709 @ 0.000010062 0.000024885 0.000006466 -0.000019046 -0.000003826 0.000017826 0.000017657 0.000015846 -0.000010329 -0.000005252 -0.000055336 0.000009826 0.000015352 0.000003850 -0.000006816 -0.000003112 -0.000002658 -0.000012256 0.000001242 -0.000009935 0.000023241 -0.000002671 -0.000005415 -0.000000045 -0.000006779 -0.000006698 -0.000004730 -0.000009362 -0.000000082 0.000009130 -0.000012891 0.000004229 0.000001651 -0.000017744 0.000022246 -0.000000357 -0.000006826 -0.000000648 0.000010815 0.000006198 -0.000012940 -0.000008118 0.000006475 0.000018125 -0.000004225 0.000008695 -0.000000850 0.000007796 -0.000003159 -0.000004337 -0.000000911 0.000010467 0.000028857 -0.000047077 -0.000005815 0.000006924 -0.000027413 -0.000009763 -0.000033399 0.000019691 0.000001394 -0.000014023 0.000013954 0.000006631 0.000007368 -0.000010769 -0.000004361 0.000034152 0.000004079 -0.000014103 0.000007959 -0.000009593 0.000004320 -0.000011197 0.000000217 0.000002631 -0.000009943 0.000001433 0.000001706 -0.000001592 -0.000001222 -0.000006137 -0.000009169 0.000000167 0.000001466 0.000001825 0.000001873 0.000001135 0.000001418 0.000002889 0.000000400 0.000001831 -0.000002369 -0.000000016 0.000003410 -0.000004155 0.000001700 -0.000002571 0.000002889 0.000003099 -0.000003173 -0.000002933 0.000003886 0.000001686 -0.000004203 0.000001610 -0.000002904 -0.000006475 0.000005546 -0.000004011 0.000005446 0.000003945 0.000000394 0.000002112 0.000002000 0.000003965 -0.000001379 0.000001665 0.000005596 0.000005254 -0.000000580 -0.000002275 0.000001980 -0.000001730 -0.000005521 -0.000004128 0.000001977 0.000001864 -0.000000115 -0.000002727 0.000004045 -0.000005143 -0.000001238 -0.000000001 0.000000869 0.000001048 -0.000004294 0.000000361 0.000003326 -0.000000665 0.000003795 -0.000001699 0.000005572 0.000007313 0.000004273 -0.000014716 0.000013123 0.000001659 -0.000002555 0.000010426 -0.000000291 0.000025124 -0.000003433 0.000006806 -0.000002643 0.000001383 -0.000002599 0.000000462 -0.000003975 0.000001023 -0.000003557 -0.000002111 -0.000001492 -0.000000699 -0.000001728 322.2548999999998 AuxInfo=1/0/N:10,11,26,24,25,16,17,8,9,22,23,13,14,19,5,6,15,21,7,12,20,18,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:55O1NNN2CCC3CCCCC3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8;s9s10;s3s7;s7;s12;s2;s13;s14s16;s4s7;s15;s1s18s19;s3;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210660 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:10,11,26,24,25,16,17,8,9,22,23,13,14,19,5,6,15,21,7,12,20,18,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:55O1NNN2CCC3CCCCC3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8;s9s10;s3s7;s7;s12;s2;s13;s14s16;s4s7;s15;s1s18s19;s3;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29293.inp" -scrdir="/scratch/" chk=000210660-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210660 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000039 0.084723 0.023286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2206.0837933781 318 740 318 95 95 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 C22H29N3O 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 0 322.2548999999998 AuxInfo=1/0/N:10,11,26,24,25,16,17,8,9,22,23,13,14,19,5,6,15,21,7,12,20,18,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:55O1NNN2CCC3CCCCC3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8;s9s10;s3s7;s7;s12;s2;s13;s14s16;s4s7;s15;s1s18s19;s3;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977297 0.0837328 0.0682794 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= 23005 NPrTT= 116073 LenC2= 17881 LenP2D= 53672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.86D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1093.20598666671 -1093.27978193696 -0.073795270255 -1093.01944306240 0.260338874562 -1093.40017119720 -0.380728134799 -1093.61521831704 -0.215047119843 -1093.64850056778 -0.033282250741 -1093.71772002007 -0.069219452289 -1093.72224949542 -0.004529475352 -1093.72307487498 -0.000825379556 -1093.72315562305 -0.000080748071 -1093.72317211996 -0.000016496907 -1093.72365907246 -0.000486952501 -1093.72366714380 -0.000008071337 -1093.72366397163 0.000003172163 -1093.72366826677 -0.000004295138 -1093.72366844208 -0.000000175310 -1093.72366845057 -0.000000008486 -1093.72366845212 -0.000000001550 -1093.72366845219 -0.000000000071 -1093.72366845221 -0.000000000025 -1093.72366845 20 1.088078395351e+03 -6.955207584948e+03 2.567321727767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 5.22D+02 1.24D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.49D+02 4.16D+00. 168 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 5.86D-01 5.59D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.41D-04 1.18D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.88D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.70D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.32D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 772 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.055 -27.768 301.567 -19.304 -6.073 172.320 512.867 -75.022 565.969 -55.131 -23.770 301.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10982.600S 2017-11-20T23:14:48.000+01:00 -18.74276 -14.08968 -14.02709 -13.96773 -9.98055 -9.96419 -9.94681 -9.92789 -9.92200 -9.92029 -9.91951 -9.91819 -9.91675 -9.91540 -9.91050 -9.90402 -9.90281 -9.90220 -9.90198 -9.89700 -9.89616 -9.88703 -9.88289 -9.88219 -9.88179 -9.87950 -0.97198 -0.93543 -0.81802 -0.80828 -0.77065 -0.76234 -0.71518 -0.70214 -0.69039 -0.68567 -0.68345 -0.67893 -0.66342 -0.61625 -0.59182 -0.58785 -0.58408 -0.56964 -0.55512 -0.53478 -0.52868 -0.49843 -0.49395 -0.48137 -0.47689 -0.47006 -0.44750 -0.43502 -0.43158 -0.42303 -0.41154 -0.40743 -0.40226 -0.39927 -0.39456 -0.38662 -0.38550 -0.38138 -0.37192 -0.36660 -0.36472 -0.36245 -0.36044 -0.34725 -0.34500 -0.34378 -0.33310 -0.33047 -0.32757 -0.32273 -0.31834 -0.31447 -0.29906 -0.29612 -0.29419 -0.29005 -0.28552 -0.27954 -0.27729 -0.26943 -0.26252 -0.25924 -0.25806 -0.24656 -0.23820 -0.21662 -0.20557 -0.19265 -0.13922 -0.08539 -0.05000 -0.04819 -0.00683 0.05425 0.07429 0.08193 0.08546 0.08904 0.09329 0.09903 0.10049 0.10415 0.11063 0.11467 0.11700 0.12045 0.12273 0.12785 0.13021 0.13114 0.13626 0.14022 0.14141 0.14518 0.14741 0.15293 0.15656 0.15959 0.16298 0.16566 0.16927 0.17602 0.17853 0.17982 0.18506 0.18573 0.19330 0.19833 0.19998 0.20581 0.20658 0.21116 0.21438 0.21668 0.22042 0.22203 0.22511 0.23769 0.24208 0.24422 0.25405 0.25644 0.25911 0.26275 0.26371 0.26843 0.27129 0.27568 0.28020 0.28102 0.29198 0.29747 0.29825 0.30075 0.30526 0.31139 0.31315 0.32013 0.32356 0.32752 0.32883 0.33360 0.33595 0.33785 0.34425 0.35005 0.35560 0.36112 0.36429 0.36960 0.37417 0.37984 0.38383 0.38501 0.38859 0.39536 0.39993 0.40150 0.40490 0.40890 0.41173 0.41481 0.41893 0.42239 0.42780 0.43490 0.43861 0.44832 0.45557 0.45803 0.46722 0.47708 0.48019 0.48444 0.49057 0.49821 0.50052 0.50683 0.51651 0.52285 0.53614 0.54627 0.54879 0.55741 0.56657 0.57450 0.57895 0.59211 0.59600 0.60310 0.60779 0.61877 0.62828 0.63601 0.64657 0.65263 0.67284 0.67885 0.69617 0.70305 0.73100 0.74607 0.77518 0.78802 0.81843 0.83131 0.84437 0.84905 0.86806 0.87903 0.89703 0.90754 0.91911 0.92255 0.92839 0.93945 0.94751 0.95616 0.95641 0.96923 0.97110 0.97832 0.98935 1.00122 1.01201 1.01300 1.02722 1.03529 1.04384 1.04938 1.08707 1.09499 1.10003 1.11090 1.11518 1.12179 1.12566 1.12889 1.13051 1.14289 1.14859 1.16100 1.17024 1.17702 1.19248 1.19397 1.20427 1.21566 1.22606 1.25915 1.26340 1.27356 1.27785 1.29478 1.33590 1.35143 1.39473 1.43075 1.44437 1.45938 1.49213 1.50993 1.53447 1.57490 1.63075 1.69902 22.28422 22.37634 22.48349 22.53098 22.53531 22.54787 22.57318 22.58621 22.59038 22.60289 22.61847 22.62683 22.65494 22.65581 22.66624 22.68022 22.68552 22.68856 22.70124 22.70922 22.76216 22.80406 31.49887 31.57217 31.57798 41.55862 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235158 -0.064839 -0.316697 -0.054242 -0.400041 -0.362295 0.112234 -0.378284 -0.400725 -0.414323 -0.402491 0.246273 -0.485397 -0.484719 -0.371528 -0.419959 -0.422870 -0.133729 -0.507124 0.155269 0.403956 -0.335431 -0.375555 -0.230155 -0.207165 -0.244728 0.199405 0.205931 0.213539 0.171805 0.205794 0.193575 0.208913 0.196802 0.200102 0.194443 0.197355 0.196288 0.226938 0.249638 0.215196 0.249831 0.213356 0.206179 0.197413 0.240027 0.211003 0.215448 0.242993 0.256319 0.245051 0.281741 0.229357 0.232420 0.232856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.235158 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