Gaussian 09 GINC-KIMIK2019 CBGUSER 000044182 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,16,17,18,7,8,15,10,11,9,19,5,14,6,12,13,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.2,17.3,19.3,22.1/rA:49OO1ONCCCCCCCC3CC3C2C3C3C2CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s16;s17;s20s21;s19;s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13262.inp" -scrdir="/scratch/" chk=000044182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044182 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24 6 12 12 13 37 9 10 11 6 7 8 25 9 26 10 27 28 11 29 30 31 32 33 34 35 36 13 14 15 16 17 18 20 38 21 39 19 23 24 40 22 41 22 42 43 44 45 46 47 48 49 1.4311 1.3675 1.2257 1.4304 0.9714 1.4811 1.4798 1.479 1.5395 1.5353 1.5387 1.0948 1.5393 1.0984 1.5379 1.0965 1.0964 1.537 1.0963 1.0966 1.0968 1.0975 1.0973 1.0972 1.0972 1.0973 1.5278 1.5277 1.4774 1.3772 1.3772 1.2015 1.3949 1.0831 1.3948 1.0853 1.473 1.5266 1.5268 1.0967 1.3947 1.0861 1.3949 1.0862 1.0861 1.0951 1.0963 1.0959 1.0962 1.0953 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 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 6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 27 5 5 5 11 11 29 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 8 8 35 1 1 2 3 3 3 12 12 14 13 13 16 14 14 20 14 14 21 18 18 18 23 23 24 16 16 22 17 17 22 20 20 21 19 19 19 44 44 45 19 19 19 47 47 48 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 37 10 11 11 7 8 25 8 25 25 5 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 2 13 13 12 14 15 14 15 15 16 17 17 20 38 38 21 39 39 23 24 40 24 40 40 22 41 41 22 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.6595 109.6141 109.0058 108.5943 108.8117 107.3729 108.6835 111.2572 107.4853 111.7733 110.1239 110.5107 109.3745 108.2712 109.3754 108.8462 110.4521 109.2268 110.1097 110.2248 109.9969 109.9656 107.2994 109.3664 110.4705 109.9968 110.0319 109.8536 107.0967 111.6241 107.7327 108.5541 113.082 109.6418 105.9606 111.959 109.6857 109.6949 109.9547 109.8649 105.4783 111.8316 109.7105 109.779 109.9665 109.8826 105.4757 125.2128 110.5999 124.1865 106.4111 108.4653 107.3217 110.038 110.2548 114.0177 118.6857 118.7048 122.6095 118.6948 124.4694 116.8359 118.6873 122.4183 118.8936 110.3308 110.2844 108.7562 110.682 108.3616 108.3589 119.9995 120.0501 119.9504 120.0063 120.01 119.9836 120.0026 119.9997 119.9977 110.8533 111.5005 110.944 108.0436 107.8618 107.4797 111.494 110.8458 110.9426 108.0289 107.5191 107.8535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 A95 A96 13 15 13 15 15 18 15 18 18 19 18 19 4 4 4 4 -1 -1 -2 -2 179.8123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.981 180.1897 179.619 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 12 12 12 6 6 37 37 37 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 6 7 7 7 25 25 25 1 1 1 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 2 2 2 3 3 12 12 15 15 3 3 3 12 12 12 14 14 14 13 13 17 17 13 13 16 16 14 14 38 38 14 14 39 39 18 18 18 24 24 24 40 40 40 18 18 18 23 23 23 40 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 5 9 26 2 13 12 14 15 6 31 32 6 31 32 7 33 34 7 33 34 8 35 36 8 35 36 1 9 26 1 9 26 1 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 3 14 15 3 14 15 16 17 16 17 16 17 23 24 40 23 24 40 23 24 40 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 21 43 21 43 20 43 20 43 -179.6337 -59.1677 61.2413 -0.0025 -179.6994 -65.8404 52.5146 176.1317 -56.7564 178.5264 64.2054 61.6495 -63.0677 -177.3888 60.4325 -61.9157 -177.3271 -57.8368 179.8149 64.4035 -58.7583 178.9473 63.4773 59.7702 -62.5242 -177.9943 -178.9 60.6345 -60.124 65.1151 -55.3504 -176.1088 -56.3015 -176.7669 62.4746 -57.1925 -178.0816 63.7301 59.5813 -61.3078 -179.4961 -179.4709 59.64 -58.5484 58.1712 -63.0788 178.9013 -57.7411 -178.9911 62.989 -179.7208 59.0292 -58.9907 -124.878 -3.2041 114.7959 -3.7212 117.9526 -124.0474 116.0547 -122.2715 -4.2715 -2.1946 120.0001 -124.3379 118.7632 -119.042 -3.38 -123.275 -1.0802 114.5818 -1.2332 120.9147 -123.4094 120.2821 -117.57 -1.8941 -122.0504 0.0974 115.7733 -176.3706 66.3148 -60.297 3.9287 -113.3859 120.0023 119.4919 -60.5274 -124.478 55.5027 -0.0096 179.9711 120.4136 -117.1234 1.6255 4.9393 127.4023 -113.8488 -119.3566 3.1064 121.8553 179.9929 0.0278 0.013 -179.9521 -179.9888 -0.3117 -0.0089 179.6682 -0.0123 -179.9897 179.9555 -0.022 0.0041 179.9165 -179.6845 0.2279 -178.6646 60.9178 -58.8471 58.9877 -61.4299 178.8052 -59.6993 179.8831 60.1182 -60.9751 178.6354 58.8342 61.3997 -58.9897 -178.791 -179.9117 59.6989 -60.1023 0.0079 -179.9659 179.9854 0.0116 -0.0038 179.97 -179.9163 0.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 95845 LenC2= 16613 LenP2D= 51418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00116 0.00173 0.00336 0.00412 0.00417 0.00659 0.00666 0.00901 0.01364 0.01579 0.02065 0.02157 0.02160 0.02164 0.02194 0.02208 0.02237 0.02274 0.02291 0.02356 0.02447 0.02716 0.02848 0.03272 0.03524 0.03692 0.03754 0.03986 0.04107 0.04476 0.04523 0.04577 0.04682 0.04869 0.04927 0.05135 0.05199 0.05493 0.05569 0.05580 0.05656 0.05684 0.05706 0.05809 0.06597 0.06839 0.07157 0.07578 0.07592 0.07710 0.08021 0.08031 0.08256 0.08637 0.08686 0.09259 0.09315 0.09347 0.09455 0.09871 0.10563 0.11409 0.13190 0.14264 0.14480 0.15699 0.15989 0.16000 0.16002 0.16006 0.16012 0.16029 0.16053 0.16075 0.16176 0.17035 0.17424 0.17799 0.18076 0.18537 0.18914 0.20031 0.21981 0.22161 0.23357 0.24720 0.25180 0.25479 0.25900 0.26051 0.26917 0.27524 0.27689 0.28417 0.28778 0.29318 0.29935 0.30262 0.32289 0.32745 0.33072 0.33871 0.33952 0.33981 0.33990 0.33996 0.34014 0.34032 0.34053 0.34072 0.34081 0.34094 0.34117 0.34128 0.34134 0.34162 0.34185 0.34228 0.34246 0.34310 0.34519 0.35256 0.35264 0.35291 0.35355 0.35542 0.35605 0.36611 0.40453 0.40638 0.42544 0.43479 0.46569 0.47662 0.48344 0.49776 0.51472 0.58697 0.91221 1.04218 RFO step: Lambda=-5.56997098D-07. 1 2 0.00132932 0.00000062 0.00000812 0.00000811 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 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 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0.00001 0.00000 -0.00002 0.00001 0.00021 0.00023 0.00026 0.00020 0.00022 0.00025 0.00029 0.00031 0.00034 0.00020 0.00021 0.00022 0.00018 0.00019 0.00020 0.00018 0.00019 0.00020 0.00006 0.00002 0.00004 0.00004 0.00000 0.00001 0.00007 0.00002 0.00004 0.00048 0.00037 0.00043 0.00039 0.00028 0.00034 0.00020 0.00022 0.00024 0.00026 0.00010 0.00012 -0.00160 -0.00157 -0.00146 -0.00147 -0.00145 -0.00133 -0.00140 -0.00137 -0.00126 0.00015 0.00012 0.00013 0.00010 -0.00016 -0.00015 -0.00014 -0.00013 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00012 0.00002 0.00011 -0.00025 -0.00032 -0.00032 -0.00028 -0.00035 -0.00035 -0.00034 -0.00040 -0.00040 0.00008 0.00007 0.00005 0.00011 0.00010 0.00008 0.00006 0.00005 0.00002 -0.00009 -0.00010 -0.00009 -0.00010 0.00008 0.00009 -0.00001 0.00000 2.85197 2.58310 2.37596 2.77377 1.88716 2.81189 2.82653 2.83028 2.91131 2.94093 2.93590 2.08561 2.96377 2.08840 2.97688 2.08921 2.09243 2.97115 2.08480 2.09033 2.08883 2.08541 2.08808 2.08724 2.08765 2.08890 2.97188 2.91141 2.79673 2.67137 2.67443 2.33252 2.66957 2.06954 2.66834 2.06729 2.79399 2.93794 2.93703 2.09752 2.67196 2.07105 2.67292 2.07087 2.07108 2.08842 2.08897 2.08618 2.08816 2.08864 2.08548 2.03546 1.86506 1.90714 1.90967 1.90980 1.86706 1.92010 1.91235 1.90782 1.93023 1.92546 1.86181 1.93220 1.86519 1.89907 1.95334 1.95030 1.88727 1.90317 1.92508 1.94096 1.93900 1.86841 1.88810 1.91583 1.89961 1.94210 1.93983 1.87808 1.94120 1.89694 1.90112 1.91453 1.92795 1.88081 1.94098 1.88585 1.87890 1.93989 1.93923 1.87624 1.94309 1.88206 1.87589 1.94420 1.93712 1.87846 2.18572 1.96942 2.12744 1.85956 1.88471 1.94202 1.93270 1.85573 1.98547 2.12040 2.07357 2.08876 2.09703 2.08605 2.10006 2.09627 2.07818 2.10817 1.93858 1.93924 1.87418 1.94269 1.88334 1.88270 2.09836 2.09045 2.09436 2.09878 2.08955 2.09483 2.08715 2.09785 2.09815 1.92054 1.92935 1.94234 1.88877 1.89274 1.88874 1.92928 1.92037 1.93998 1.88976 1.88869 1.89453 3.13077 3.14157 3.18466 3.13623 2.91648 -1.30319 0.82440 -0.06584 3.03854 0.42408 2.50097 -1.59156 -1.06413 3.10961 1.06483 1.02653 -1.08292 -3.12770 0.99479 -1.13873 3.12291 -1.09579 3.05388 1.03234 -1.08394 3.06156 1.04090 1.00509 -1.13260 3.12993 3.12096 1.03584 -1.12801 1.05049 -1.03463 3.08471 -1.06918 3.12888 0.96503 -1.09595 3.07454 1.02751 0.98248 -1.13021 3.10595 3.10571 0.99302 -1.05401 0.97579 -1.14636 3.08551 -1.06946 3.09158 1.04026 3.08762 0.96547 -1.08585 -2.01347 0.08562 2.15641 0.02722 2.12630 -2.08608 2.19287 -1.99123 0.07957 0.08435 2.18627 -2.00832 2.17341 -2.00786 0.08073 -2.03050 0.07142 2.16001 0.06950 2.17097 -2.01936 2.17537 -2.00636 0.08650 -2.01503 0.08643 2.17929 2.98692 0.94163 -1.22328 -0.19047 -2.23576 1.88251 2.56391 -0.60996 -1.68949 1.41983 0.39919 -2.77467 2.09769 -2.00799 0.04958 0.09477 2.27227 -1.95334 -2.04424 0.13327 2.19084 3.10638 -0.04527 -0.00266 3.12887 -3.10734 0.07010 0.00258 -3.10318 -0.00078 3.13521 -3.13224 0.00376 0.00095 -3.13197 3.10608 -0.02684 -3.09790 1.10001 -0.99936 1.01456 -1.07071 3.11310 -1.04801 -3.13328 1.05052 -1.10787 3.08897 0.98984 1.06248 -1.02386 -3.12299 3.12545 1.03910 -1.06003 0.00430 3.13759 -3.13169 0.00161 -0.00438 -3.13768 3.12851 -0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000013 0.006745 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.887377e-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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24 6 12 12 13 37 9 10 11 6 7 8 25 9 26 10 27 28 11 29 30 31 32 33 34 35 36 13 14 15 16 17 18 20 38 21 39 19 23 24 40 22 41 22 42 43 44 45 46 47 48 49 1.5092 1.3669 1.2573 1.4678 0.9986 1.488 1.4957 1.4977 1.5406 1.5563 1.5536 1.1037 1.5684 1.1051 1.5753 1.1056 1.1073 1.5723 1.1032 1.1062 1.1054 1.1036 1.105 1.1045 1.1047 1.1054 1.5727 1.5407 1.4799 1.4136 1.4153 1.2343 1.4127 1.0952 1.412 1.094 1.4785 1.5547 1.5542 1.11 1.4139 1.096 1.4145 1.0959 1.096 1.1051 1.1054 1.104 1.105 1.1053 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 27 5 5 5 11 11 29 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 8 8 35 1 1 2 3 3 3 12 12 14 13 13 16 14 14 20 14 14 21 18 18 18 23 23 24 16 16 22 17 17 22 20 20 21 19 19 19 44 44 45 19 19 19 47 47 48 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 37 10 11 11 7 8 25 8 25 25 5 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 2 13 13 12 14 15 14 15 15 16 17 17 20 38 38 21 39 39 23 24 40 24 40 40 22 41 41 22 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.6249 106.8518 109.2722 109.4154 109.4252 106.9749 110.0157 109.5679 109.3074 110.5949 110.3214 106.6733 110.7088 106.8698 108.8092 111.9134 111.7447 108.1331 109.0443 110.2982 111.2089 111.0959 107.0523 108.18 109.771 108.8403 111.2724 111.1435 107.6061 111.2216 108.6856 108.9302 109.6956 110.4607 107.7621 111.2092 108.0516 107.6543 111.1467 111.1103 107.5004 111.3306 107.8359 107.4802 111.3948 110.9877 107.6276 125.2296 112.8442 121.8912 106.5474 107.9816 111.2674 110.7301 106.335 113.7592 121.4914 118.8043 119.6785 120.151 119.5215 120.3249 120.1066 119.07 120.7911 111.0726 111.1104 107.3834 111.3047 107.914 107.8665 120.2267 119.7743 119.9982 120.2507 119.7244 120.0231 119.5857 120.198 120.2145 110.0404 110.538 111.29 108.2178 108.4471 108.2184 110.5421 110.0275 111.1539 108.2743 108.2137 108.5472 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A93 A94 A95 13 15 13 15 18 15 18 19 18 4 4 4 -1 -1 -2 179.3918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9967 182.4701 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 12 12 12 6 6 37 37 37 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 6 7 7 7 25 25 25 1 1 1 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 2 2 2 3 3 12 12 15 15 3 3 3 12 12 12 14 14 14 13 13 17 17 13 13 16 16 14 14 38 38 14 14 39 39 18 18 18 24 24 24 40 40 40 18 18 18 23 23 23 40 40 40 16 16 41 41 17 17 42 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 5 9 26 2 13 12 14 15 6 31 32 6 31 32 7 33 34 7 33 34 8 35 36 8 35 36 1 9 26 1 9 26 1 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 3 14 15 3 14 15 16 17 16 17 16 17 23 24 40 23 24 40 23 24 40 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 21 43 21 43 20 43 20 167.0864 -74.6816 47.2235 -3.771 174.1022 24.2635 143.2533 -91.2352 -60.9639 178.1733 61.0153 58.8246 -62.0382 -179.1961 57.0051 -65.2356 178.9384 -62.7774 174.9819 59.1559 -62.1049 175.413 59.6374 57.5897 -64.8925 179.332 178.8268 59.3561 -64.6213 60.1991 -59.2716 176.7509 -61.2507 179.2786 55.3011 -62.7868 176.1646 58.8779 56.3002 -64.7484 177.9649 177.9519 56.9032 -60.3835 55.9089 -65.6805 176.7862 -61.2758 177.1349 59.6016 176.9076 55.3183 -62.215 -115.3755 4.8921 123.5383 1.5481 121.8156 -119.5382 125.6256 -114.1069 4.5393 4.8219 125.2522 -115.081 124.5168 -115.0529 4.6139 -116.3494 4.0809 123.7477 3.9785 124.386 -115.7033 124.637 -114.9554 4.9553 -115.4565 4.951 124.8617 171.1107 53.9305 -70.1133 -10.9354 -128.1156 107.8407 146.8903 -34.9602 -96.8143 81.3352 22.8667 -158.9838 120.2804 -114.9594 2.9244 5.5142 130.2744 -111.8419 -117.046 7.7143 125.598 177.9738 -2.6008 -0.1598 179.2656 -178.0283 4.0246 0.1555 -177.7916 -0.0441 179.6354 -179.4649 0.2146 0.0527 -179.4553 177.964 -1.5439 -177.482 63.0443 -57.241 58.1465 -61.3272 178.3875 -60.0273 -179.501 60.2137 -63.481 176.9809 56.7112 60.8692 -58.6689 -178.9386 179.0715 59.5334 -60.7362 0.2515 179.7766 -179.4273 0.0978 -0.2558 -179.7808 179.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.961621 0.000000 5.009071 5.584896 4.900166 6.076490 6.692184 5.998682 7.871181 5.929681 5.628134 7.514880 5.479143 4.856466 4.191926 5.046408 2.712826 4.896146 6.386203 1.478517 0.000000 4.408263 5.818816 4.827720 7.465142 5.691824 5.694981 7.211278 5.530000 6.839161 8.091035 6.659378 4.675952 3.872838 2.449503 4.325327 1.412691 2.823932 5.056433 6.143075 0.000000 4.765901 5.313251 4.174544 8.236748 6.306590 5.960805 7.702846 6.714077 7.267711 8.718725 7.835299 4.544989 3.850235 2.449818 4.960502 2.823486 1.412016 6.034354 7.384433 2.444331 0.000000 5.027873 6.095246 5.023490 8.297418 6.301288 6.240479 7.751394 6.437829 7.537663 8.785907 7.654801 5.118550 4.374456 2.834520 5.176391 2.450713 2.450892 6.079400 7.286184 1.413926 1.414466 0.000000 5.080864 5.787250 5.798853 5.168950 6.314124 5.714517 7.267093 5.435997 5.005190 6.646847 4.620264 5.167243 4.960541 5.921813 3.579407 5.754024 7.292182 2.501200 1.554684 7.012563 8.319935 8.204037 0.000000 5.822885 6.752912 5.790985 7.005030 7.347644 6.909532 8.611077 6.383372 6.723491 8.377835 6.124996 5.844408 4.982989 5.431532 3.577050 4.912148 6.770675 2.501376 1.554217 5.921009 7.533288 7.171706 2.566799 0.000000 2.686297 4.533141 6.120127 3.708524 1.103658 2.174965 2.201899 2.196068 3.494223 3.511116 3.504645 3.901435 4.934193 4.761947 5.480656 4.711041 5.245826 6.185581 7.217251 5.149600 5.642451 5.598924 7.031736 7.749703 0.000000 2.113529 2.554690 4.910469 3.311893 2.205812 1.105134 2.784625 3.513543 2.228296 3.412031 3.949465 2.611911 4.130126 4.629060 4.849919 5.234226 5.032995 5.668753 6.816659 6.099732 5.927628 6.411609 6.620883 7.792206 2.512690 0.000000 4.617628 6.187170 8.226977 3.311744 2.183354 3.455113 1.105559 2.800512 3.923607 2.227993 3.422751 5.824640 7.059007 7.144769 7.350258 7.033102 7.717325 7.805997 8.554775 7.504829 8.148941 8.049693 7.931208 9.149106 2.508869 3.773709 0.000000 4.112085 5.076874 7.411586 3.258127 2.200813 2.716746 1.107270 3.506310 3.267647 2.227839 3.955711 5.035485 6.471746 6.741504 6.989363 6.986628 7.147380 7.610859 8.531948 7.598690 7.746376 7.959401 8.004123 9.362137 2.551036 2.549663 1.779398 0.000000 2.570496 4.856538 5.826113 3.312173 2.188694 2.821007 3.498726 1.103233 3.417972 3.938376 2.224355 3.853886 4.388034 4.365414 4.243984 3.838285 5.417880 4.528538 5.241063 4.545860 5.939100 5.563746 4.986410 5.552762 2.502527 3.815614 3.786565 4.355529 0.000000 3.907954 6.071716 7.444828 3.252465 2.178813 3.487406 2.753097 1.106157 3.937453 3.267852 2.224917 5.265702 6.050062 5.995225 5.977536 5.467278 6.888358 6.209745 6.775818 5.941114 7.269177 6.839622 6.244353 7.058063 2.533755 4.353600 2.559045 3.778340 1.782961 0.000000 2.504363 2.992155 4.837568 2.118915 3.279013 2.202295 3.919190 3.365373 1.105363 3.391338 2.679577 2.832633 3.938153 5.019185 3.699119 5.392565 6.026194 3.913421 4.614577 6.633325 7.157077 7.424889 4.015826 5.808372 4.175121 2.921191 4.887073 4.344915 3.532327 4.421319 0.000000 3.296035 3.274238 5.751025 2.120695 3.269418 2.210793 3.265075 3.958251 1.103554 2.669988 3.395183 3.605759 5.053961 6.044725 5.204383 6.581739 6.767436 5.605806 6.376408 7.697823 7.856570 8.277227 5.733559 7.590593 4.165351 2.364962 4.343105 3.317321 4.484876 4.862236 1.784353 0.000000 4.819553 5.489580 7.956534 2.117178 3.324446 3.376737 2.226753 3.946968 2.695509 1.104964 3.393097 5.604260 7.053953 7.736173 7.174294 7.985026 8.428040 7.483355 8.089896 8.873651 9.273672 9.481465 7.197675 9.087953 4.236474 3.568677 2.942657 2.373605 4.916802 4.354603 3.680917 2.457947 0.000000 5.165084 6.450202 8.621669 2.111692 3.252716 3.921910 2.225957 3.247074 3.380488 1.104520 2.646080 6.230576 7.492633 7.990162 7.411107 7.921858 8.827408 7.560489 7.989765 8.697279 9.528590 9.470381 6.995886 8.742421 4.162695 4.473839 2.374521 2.989372 4.322288 3.285789 4.210273 3.673359 1.781830 0.000000 4.546279 6.265708 7.828738 2.115921 3.317120 3.940972 3.412649 2.227037 3.383752 2.698545 1.104735 5.674790 6.532691 6.984838 6.064909 6.622176 8.092986 5.937183 6.115328 7.452376 8.784147 8.498432 5.097497 6.630176 4.231651 4.922165 3.587233 4.466671 2.941151 2.375928 3.652973 4.214613 3.662960 2.425152 0.000000 3.398232 4.999706 6.259377 2.111777 3.253011 3.263859 3.952887 2.222362 2.643472 3.389916 1.105396 4.322974 4.995739 5.627950 4.361991 5.371167 6.848807 4.174604 4.416576 6.416951 7.695180 7.510234 3.519181 5.094198 4.154554 4.340681 4.483814 4.862056 2.370116 2.991707 2.405662 3.645877 4.208862 3.650430 1.783802 0.000000 3.683492 2.106410 0.998634 6.426942 6.022264 4.667465 7.141074 6.510567 5.032802 7.354334 6.670789 2.328531 2.000399 3.208027 2.852239 4.482512 3.521243 3.839055 5.166131 5.653333 4.925888 5.840402 5.866178 6.257714 6.167290 4.578808 8.095118 7.119217 6.040158 7.557727 4.473557 5.196840 7.508873 8.346143 7.756745 6.219663 0.000000 3.301726 4.849912 4.058556 5.992155 4.889894 4.679253 6.430326 4.398711 5.423216 6.923943 5.128222 3.611320 2.782006 2.173315 2.563486 1.095152 3.436150 3.035770 4.044174 2.181132 3.918589 3.444483 4.833040 3.964001 4.778870 5.361059 6.879045 6.991206 3.334888 5.038579 4.980162 6.365060 7.715292 7.502756 5.942468 4.626947 4.765690 0.000000 4.097837 3.685625 2.444075 7.585421 6.096976 5.246469 7.388909 6.723287 6.344221 8.177727 7.526393 3.306189 2.718999 2.168937 4.117426 3.431424 1.093967 5.323331 6.781006 3.917415 2.184500 3.446490 7.667779 7.348583 5.697822 5.022910 8.092178 7.291644 6.093143 7.528479 6.137730 6.710312 8.522911 9.132581 8.590715 7.311854 3.001733 4.330930 0.000000 5.761548 5.944531 5.037210 6.848140 7.587103 6.747408 8.730090 6.928683 6.294784 8.310232 6.406372 5.385529 4.639030 5.618074 3.225165 5.643208 6.864901 2.097289 1.109960 6.901347 7.930364 7.952062 2.170398 2.169363 8.125593 7.475275 9.477179 9.324847 6.274706 7.816206 5.223543 6.915283 8.787885 8.826298 7.054271 5.342619 5.237799 4.900413 7.133182 0.000000 5.069717 6.710992 5.795486 7.796710 6.055441 6.275179 7.545005 5.662819 7.358572 8.407976 6.816002 5.515788 4.752017 3.440523 4.961701 2.175883 3.919860 5.493740 6.386186 1.095951 3.438829 2.179404 7.201417 5.924119 5.520812 6.793351 7.709575 8.043043 4.648426 5.909234 7.160901 8.294395 9.278072 8.894224 7.482716 6.576428 6.619710 2.509879 5.013235 7.213602 0.000000 5.616792 5.919238 4.808846 9.075096 7.057642 6.701296 8.366443 7.607256 8.057189 9.459879 8.762897 5.318181 4.719049 3.440737 5.924667 3.919301 2.174661 7.032784 8.404370 3.438812 1.095858 2.180081 9.354195 8.582231 6.321653 6.518474 8.797999 8.291937 6.899340 8.132825 8.008463 8.556249 9.951187 10.299796 9.719405 8.679927 5.489215 5.014369 2.515542 8.897175 4.346581 0.000000 6.006496 7.132259 6.083135 9.169488 7.045537 7.136363 8.441816 7.166773 8.483602 9.565974 8.471354 6.173523 5.470375 3.930483 6.243693 3.444204 3.444315 7.100854 8.250068 2.181564 2.182228 1.095969 9.169248 8.012653 6.248644 7.284199 8.629909 8.639144 6.315615 7.437420 8.428160 9.231323 10.289638 10.200059 9.253524 8.384259 6.901187 4.351083 4.354388 8.931418 2.513134 2.514316 0.000000 6.167286 6.857217 6.800723 5.943262 7.266168 6.741238 8.139969 6.285172 5.936891 7.408661 5.361798 6.269425 6.021445 6.949747 4.604521 6.705327 8.326834 3.452466 2.194522 7.910146 9.323077 9.144966 1.105138 2.797905 8.013158 7.664997 8.753218 8.921247 5.872541 7.003348 4.973181 6.627128 7.950741 7.643451 5.662662 4.273995 6.869406 5.738887 8.716199 2.504494 8.010511 10.366286 10.079264 0.000000 4.638945 5.758246 6.020805 4.495579 5.550004 5.179234 6.493260 4.513045 4.545830 5.920782 3.720534 5.012786 4.959197 5.747449 3.689187 5.412539 7.142351 2.793101 2.201114 6.592533 8.072004 7.839299 1.105436 2.831239 6.271162 6.178679 7.062965 7.317802 4.086442 5.241130 3.700851 5.406783 6.590997 6.186022 4.130124 2.620318 6.130735 4.434905 7.620802 3.096742 6.691995 9.130353 8.760939 1.790859 0.000000 4.898996 5.259042 5.585774 4.744997 6.153669 5.365129 6.979844 5.483917 4.456113 6.240192 4.521754 4.857850 4.880460 6.052082 3.640526 6.118118 7.352380 2.758885 2.209549 7.454477 8.495575 8.545220 1.103957 3.533259 6.954675 6.182552 7.748780 7.623274 5.190777 6.383583 3.412684 5.024311 6.642880 6.671155 5.074330 3.489003 5.466849 5.311337 7.587161 2.523895 7.771527 9.482759 9.560334 1.792248 1.789909 0.000000 5.468428 6.759843 6.018768 6.576383 6.737189 6.512417 8.011507 5.650236 6.438479 7.865567 5.523048 5.732959 4.988103 5.231335 3.691813 4.483538 6.599012 2.796725 2.200435 5.383761 7.239404 6.722411 2.827296 1.105011 7.093264 7.458406 8.446941 8.825907 4.782569 6.216047 5.644475 7.399722 8.670479 8.160316 5.963834 4.565244 6.522641 3.439998 7.296305 3.095567 5.250735 8.319520 7.508506 3.159496 2.642693 3.846730 0.000000 6.796349 7.692687 6.791978 7.604406 8.188014 7.786876 9.368476 7.129029 7.451302 9.004423 6.712236 6.841125 6.039722 6.535846 4.602436 5.997448 7.872303 3.452365 2.194036 6.959140 8.626070 8.229265 2.801799 1.105261 8.656720 8.702928 9.879584 10.165876 6.367733 7.746640 6.514745 8.294321 9.705424 9.279845 7.085157 5.652107 7.205837 5.028694 8.434851 2.499936 6.883469 9.672795 9.037365 2.578209 3.171754 3.811796 1.791253 0.000000 6.142134 6.946937 5.564815 7.786762 7.865978 7.379475 9.222564 7.007441 7.363067 9.125839 6.928152 6.020731 4.911037 5.197275 3.628819 4.688615 6.434242 2.752925 2.207142 5.596412 7.121622 6.763912 3.532039 1.103595 8.146270 8.182466 9.769842 9.913276 6.086420 7.689789 6.455733 8.212459 9.830166 9.559129 7.509465 5.941084 6.158231 3.880661 7.017754 2.523934 5.623486 8.130104 7.568272 3.810559 3.846566 4.387300 1.789219 1.793182 0.000000 0.2645798 0.1817965 0.1413176 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= 281 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 95845 LenC2= 16610 LenP2D= 51285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.56D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.55825156706 -1055.72535093437 -0.167099367307 -1055.87546659936 -0.150115664996 -1054.69460237699 1.180864222376 -1055.92830952842 -1.233707151428 -1056.04495103257 -0.116641504150 -1056.04919488001 -0.004243847440 -1056.05002458275 -0.000829702748 -1056.05008762102 -0.000063038269 -1056.05013043082 -0.000042809799 -1056.05001060891 0.000119821909 -1056.05001062765 -0.000000018733 -1056.05001131226 -0.000000684614 -1056.05001178759 -0.000000475335 -1056.05001190031 -0.000000112712 -1056.05001190224 -0.000000001937 -1056.05001190246 -0.000000000217 -1056.05001190246 -0.000000000004 -1056.05001190248 -0.000000000017 -1056.05001190 19 1.052325533758e+03 -6.719589779073e+03 2.482031994619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.78363358e-03 -2.94567063e-01 1.74809204e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022717845 0.009647198 0.015119827 -0.010415349 -0.020927460 -0.027496358 0.012958312 0.024631147 -0.022074265 -0.004624200 0.002436716 -0.004733300 0.001418414 0.010529245 -0.002575475 -0.018675597 -0.013026425 0.003736278 0.003844076 -0.011296103 0.006803048 0.008951572 0.003010669 0.011043513 -0.019883209 -0.001987680 -0.011237513 -0.012325550 -0.000320954 -0.005508222 -0.005883318 0.011266984 -0.001324210 0.005349771 0.012134812 0.023293505 0.004272165 0.010230685 0.002935220 -0.026925376 0.030892684 -0.010782490 0.004907386 -0.062030567 -0.015842605 0.015158465 0.004797743 0.023993059 0.005466825 -0.021354815 -0.002316734 -0.004994774 0.055313356 0.010787892 -0.000349501 -0.007527193 0.000286260 0.006350465 0.002446659 0.008725828 0.002065756 -0.012852587 -0.003836788 0.008070298 -0.007010845 0.009073470 -0.010772790 0.001604758 -0.002570177 0.009209168 0.001721320 0.005815378 0.003956154 -0.003933144 0.001939165 0.001556877 -0.006509333 -0.002617836 0.000403222 -0.000174652 0.006793593 0.001114729 -0.007589403 0.000952698 0.006232792 0.000690884 0.001510071 -0.000893361 -0.001601204 0.006841185 0.004390489 0.003446503 0.001384631 -0.001782286 -0.001492481 -0.003451162 0.000652165 -0.000980421 -0.007325564 -0.003955653 0.005889349 0.000321927 -0.007423851 -0.000494927 -0.000834756 0.002078420 0.002261576 -0.006844451 0.001616266 -0.016079366 -0.006976445 -0.006359845 0.006719589 -0.005488495 -0.005258393 -0.002848319 -0.006301059 0.002728385 0.003023089 -0.006592224 0.002941907 0.002719138 0.005275511 0.001245260 -0.006324468 -0.000994628 0.003748302 -0.003792946 0.004055824 -0.000234390 0.006496000 0.001811218 -0.000889005 -0.003485697 0.004882042 -0.003683272 -0.000740136 -0.004614220 -0.002900795 -0.003235765 0.004068179 -0.001104174 0.006352943 0.001471843 0.005929204 -0.000646157 -0.000582190 0.062030567 0.011353524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.07798942527 -1056.08192326299 -0.003933837720 -1056.08191857080 0.000004692190 -1056.08193001319 -0.000011442391 -1056.08193460414 -0.000004590945 -1056.08174104438 0.000193559753 -1056.08174158512 -0.000000540738 -1056.08174119968 0.000000385445 -1056.08174189553 -0.000000695852 -1056.08174193419 -0.000000038659 -1056.08174193545 -0.000000001260 -1056.08174193573 -0.000000000288 -1056.08174193580 -0.000000000070 -1056.08174193579 0.000000000011 -1056.08174194 14 1.050709655364e+03 -6.664112933591e+03 2.455321740477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818719 -18.778389 -18.760216 -13.994378 -10.041389 -10.000938 -9.966101 -9.935072 -9.926014 -9.922652 -9.919800 -9.916669 -9.916079 -9.911700 -9.904921 -9.903986 -9.903641 -9.903277 -9.902769 -9.902043 -9.899468 -9.894844 -9.894629 -9.893277 -1.026362 -0.953431 -0.929021 -0.858151 -0.777051 -0.745316 -0.737742 -0.718897 -0.689869 -0.681886 -0.672461 -0.667458 -0.635567 -0.623385 -0.591871 -0.567195 -0.562151 -0.557819 -0.543037 -0.536827 -0.518436 -0.487498 -0.475489 -0.464589 -0.459293 -0.454667 -0.447962 -0.437268 -0.427287 -0.417407 -0.403863 -0.402275 -0.397542 -0.386025 -0.379549 -0.373234 -0.369194 -0.365826 -0.363222 -0.354586 -0.349035 -0.346316 -0.341743 -0.337512 -0.330453 -0.324847 -0.320984 -0.313658 -0.312020 -0.311722 -0.309244 -0.304912 -0.297013 -0.289934 -0.279299 -0.273222 -0.270809 -0.260525 -0.244404 -0.228903 -0.221398 -0.221040 -0.214496 -0.169394 -0.063503 -0.039732 -0.031417 -0.004571 0.020606 0.035072 0.052462 0.065410 0.072638 0.086502 0.094751 0.097792 0.099644 0.103132 0.107171 0.112980 0.114857 0.118413 0.122148 0.124670 0.129511 0.134746 0.139209 0.141218 0.144242 0.147929 0.150877 0.156479 0.158508 0.161507 0.167385 0.171748 0.178077 0.180548 0.184329 0.187351 0.189429 0.192809 0.196767 0.205165 0.210078 0.213890 0.216335 0.221955 0.223415 0.233575 0.237842 0.241962 0.250749 0.263285 0.264660 0.271957 0.276332 0.277162 0.279492 0.282504 0.285022 0.292998 0.294933 0.295747 0.306568 0.311802 0.314989 0.321809 0.324430 0.330861 0.340617 0.346002 0.350021 0.351434 0.354867 0.361994 0.363922 0.371681 0.373798 0.378646 0.381269 0.389928 0.394654 0.398523 0.406780 0.412948 0.414012 0.417981 0.419419 0.424631 0.427976 0.435996 0.443191 0.450304 0.461519 0.464183 0.470895 0.478024 0.481936 0.494073 0.499088 0.506120 0.514987 0.525535 0.546046 0.547192 0.554173 0.573721 0.577836 0.584766 0.605113 0.624039 0.632945 0.633888 0.641512 0.661411 0.672098 0.677516 0.710800 0.735779 0.743749 0.751045 0.763724 0.792845 0.810921 0.819415 0.830041 0.835523 0.853091 0.869175 0.876134 0.885961 0.898688 0.912968 0.919871 0.923930 0.932165 0.945127 0.950345 0.976624 0.979322 0.980960 0.988460 1.008650 1.017601 1.023590 1.030045 1.043706 1.049741 1.051955 1.058369 1.075778 1.083298 1.088059 1.098039 1.104450 1.121995 1.134248 1.140190 1.147851 1.171351 1.187035 1.196294 1.206189 1.209478 1.212676 1.229788 1.267265 1.275475 1.284948 1.295915 1.326124 1.347582 1.382579 1.442408 1.447300 1.472725 1.518627 1.683006 1.720631 1.821095 1.845255 22.311353 22.419417 22.434276 22.479923 22.553062 22.563076 22.575056 22.577297 22.599507 22.611558 22.615776 22.641606 22.646353 22.664067 22.666985 22.676021 22.694617 22.709647 22.786182 22.888096 31.567182 41.516866 41.549774 41.585155 29.114590 29.117037 29.116930 22.048389 15.955406 15.958573 15.958815 15.959536 15.956775 15.958291 15.958044 15.954168 15.957868 15.950118 15.951927 15.955893 15.955925 15.957647 15.955858 15.954290 15.954411 15.957446 15.957151 15.957231 2.471508 2.649915 2.661511 1.623927 1.533934 1.485995 1.579780 1.629653 1.548891 1.411590 1.624954 1.691218 1.751016 1.354649 1.701677 1.416323 1.442616 1.459061 1.462978 1.572477 1.671448 1.465014 1.318600 1.217962 1.390078 1.272083 1.148134 1.131012 1.704774 1.377674 1.042237 1.749321 1.481966 1.513192 1.342405 1.081971 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0.91589 0.93861 -0.02419 0.13231 0.06268 1.17431 0.81421 0.72158 0.63951 0.84977 0.88442 0.91780 0.08255 0.15869 0.21955 1.17428 0.81422 0.72066 0.63992 0.92197 0.85076 0.88688 0.19993 0.07006 0.17491 1.17432 0.81412 0.73253 0.62296 0.86793 0.89391 0.87544 0.16854 0.19534 0.14569 1.17435 0.81419 0.73175 0.61730 0.86701 0.82020 0.93503 0.12713 0.11443 0.24281 1.17435 0.81415 0.73083 0.62788 0.90174 0.89020 0.82946 0.21413 0.15452 0.11580 1.17463 0.81383 0.80322 0.28113 0.87866 0.74369 0.81267 0.07561 0.14318 0.09864 1.17440 0.81370 0.73669 0.63989 0.84566 0.88383 0.81310 0.04034 0.09879 0.00133 1.17439 0.81388 0.75287 0.42739 0.81208 0.87719 0.89658 0.10168 -0.07574 -0.20238 1.17443 0.81369 0.74241 0.29356 0.81862 0.93019 0.82352 0.21315 -0.02978 0.20022 1.17438 0.81398 0.75248 0.56490 0.80691 0.90139 0.90532 0.20678 0.19932 0.05714 1.17438 0.81402 0.75246 0.55981 0.79764 0.86735 0.94893 0.16727 0.11771 0.18717 1.17456 0.81363 0.75249 0.38788 0.79612 0.94104 0.78739 0.19338 -0.00398 0.19174 1.17430 0.81416 0.72760 0.58291 0.87991 0.84547 0.90628 0.03212 0.10461 0.09596 1.17441 0.81413 0.75463 0.52325 0.80125 0.87576 0.92860 0.16712 0.04361 0.14952 1.17441 0.81414 0.75472 0.52656 0.80633 0.89113 0.90738 0.21164 0.17828 -0.03707 1.17443 0.81416 0.75560 0.53626 0.80426 0.87782 0.91869 0.20670 0.08777 0.06644 1.17428 0.81433 0.72713 0.69440 0.84876 0.92102 0.92718 0.12329 0.21571 0.23382 1.17427 0.81434 0.72743 0.69177 0.91410 0.91513 0.86870 0.21329 0.20660 0.15347 0.51641 0.24183 0.51500 0.22935 0.51429 0.26864 0.51470 0.26946 0.51355 0.24489 0.51504 0.27497 0.51242 0.24263 0.51525 0.23264 0.51718 0.25512 0.51747 0.25078 0.51761 0.25618 0.51777 0.24738 0.47280 0.16040 0.51368 0.24787 0.51200 0.22046 0.51038 0.25226 0.51638 0.26011 0.51615 0.25866 0.51612 0.25719 0.51071 0.27140 0.51022 0.27809 0.51036 0.26066 0.50995 0.27699 0.51082 0.27357 0.51022 0.25522 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.252316 -0.250560 -0.446624 0.002077 -0.178894 -0.017585 -0.462384 -0.453594 -0.490800 -0.444187 -0.453063 0.174744 -0.047731 0.422064 0.019991 -0.382602 -0.386752 -0.034261 -0.163326 -0.232299 -0.227528 -0.242127 -0.679913 -0.679103 0.241764 0.255648 0.217065 0.215844 0.241558 0.209991 0.244952 0.252107 0.227705 0.231748 0.226206 0.234858 0.366802 0.238456 0.267537 0.237358 0.223505 0.225195 0.226696 0.217890 0.211685 0.228975 0.213061 0.215614 0.234551 0.00000 -1.04656789e+00 8.61925431e-02 1.22889568e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6601 0.2191 3.1235 4.1086 -146.7052 -127.4051 -141.5697 4.2588 1.9096 -0.9220 -8.1452 11.1549 -3.0097 4.2588 1.9096 -0.9220 -19.2056 20.3485 -6.2749 34.0056 -62.9033 31.0774 5.7951 -5.3549 -11.5224 -5.4812 -6264.2184 -3554.9722 -1559.4043 83.9432 63.4314 10.5670 120.0431 77.3725 105.0596 -1561.7702 -1224.1536 -915.5401 43.2982 24.9339 -24.1363 0 -1056.0817419 4.785E-9 1.044E-5 -6.0557542,8.2933902,-2.237636,3.1663259,1.4197335,-0.6855128 C01 [X(C20H25N1O3)] -1.0465679 0.0861925 1.2288957 @ 0.000009365 0.000010599 -0.000013111 0.000009219 -0.000004312 0.000002496 -0.000014347 -0.000017165 0.000007603 -0.000015096 0.000002039 -0.000003114 -0.000015364 0.000021272 -0.000001278 0.000015524 -0.000001079 0.000023818 -0.000005795 -0.000014417 -0.000012932 0.000006711 0.000008940 0.000006370 0.000007474 -0.000011495 -0.000020917 -0.000003680 0.000012027 0.000000318 0.000008288 0.000008311 0.000001612 -0.000007164 -0.000001017 0.000000557 0.000021225 -0.000033479 0.000024080 0.000007132 -0.000013448 -0.000015439 -0.000011279 0.000002570 0.000003168 -0.000000531 -0.000005667 0.000024238 -0.000017330 0.000008517 0.000013313 0.000002724 0.000001812 0.000000842 -0.000007859 -0.000015310 -0.000019005 -0.000011038 0.000014532 0.000000583 -0.000006432 -0.000004846 0.000028156 0.000001472 -0.000016989 -0.000001065 -0.000003460 -0.000006838 0.000003801 -0.000003239 0.000008129 -0.000019322 -0.000005679 0.000003815 0.000002296 0.000003068 0.000003144 -0.000003671 -0.000003611 0.000008857 -0.000001341 -0.000007338 0.000002914 0.000005833 -0.000001236 -0.000003110 0.000000358 0.000002484 0.000005920 -0.000000476 0.000008065 0.000000189 -0.000001942 -0.000004412 0.000005328 -0.000001635 0.000009451 0.000006550 -0.000010835 -0.000002560 0.000014763 -0.000004410 -0.000008404 0.000000803 -0.000009895 -0.000004718 0.000010643 -0.000013858 0.000000327 0.000001986 -0.000020369 -0.000003859 0.000003857 0.000004569 0.000000305 -0.000008531 0.000009340 -0.000002604 -0.000001168 -0.000008750 -0.000006981 -0.000000149 0.000006810 -0.000003074 -0.000004193 0.000008125 -0.000004388 0.000000065 0.000010090 0.000001739 0.000002213 -0.000002626 0.000036709 0.000004575 -0.000006812 -0.000003349 -0.000010086 -0.000004829 0.000018902 0.000004583 0.000020202 0.000012177 -0.000000284 -0.000009056 0.000002463 -0.000005369 -0.000001891 302.2188999999998 AuxInfo=1/0/N:23,24,22,20,21,16,17,18,7,8,15,10,11,9,19,5,14,6,12,13,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.2,17.3,19.3,22.1/rA:49OO1ONCCCCCCCC3CC3C2C3C3C2CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s16;s17;s20s21;s19;s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000044182 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,16,17,18,7,8,15,10,11,9,19,5,14,6,12,13,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.2,17.3,19.3,22.1/rA:49OO1ONCCCCCCCC3CC3C2C3C3C2CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s16;s17;s20s21;s19;s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14542.inp" -scrdir="/scratch/" chk=000044182-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 000044182 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000545 0.000073 0.098996 0.024803 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.679789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2101.9997723332 290 676 290 88 88 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,24,22,20,21,16,17,18,7,8,15,10,11,9,19,5,14,6,12,13,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.2,17.3,19.3,22.1/rA:49OO1ONCCCCCCCC3CC3C2C3C3C2CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s16;s17;s20s21;s19;s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330697 0.000000 3.664199 2.686770 0.000000 3.545162 4.675445 6.723663 0.000000 2.446492 4.261349 6.084372 2.604948 0.000000 1.509194 2.788308 4.885409 2.522561 1.540606 0.000000 3.808369 5.178552 7.350658 2.534494 1.556262 2.489052 0.000000 2.898325 5.027286 6.444740 2.535397 1.553610 2.534887 2.536631 0.000000 2.532076 3.212107 5.414891 1.487982 2.528097 1.568357 2.901732 2.960832 0.000000 4.283248 5.405189 7.673668 1.495735 2.535650 2.937082 1.575303 2.917181 2.433204 0.000000 3.461756 5.174700 6.752745 1.497705 2.531791 2.918092 2.970989 1.572265 2.436970 2.443438 0.000000 1.366925 1.257314 2.437768 4.438135 3.709450 2.448503 4.921487 4.232212 3.140256 5.269253 4.571613 0.000000 2.451737 2.478609 1.467807 5.645147 4.879500 3.854043 6.254701 5.074364 4.484306 6.615340 5.473815 1.572689 0.000000 2.922569 3.585517 2.434005 6.378631 5.025130 4.378211 6.514264 5.198094 5.370339 7.171655 5.980093 2.561707 1.540674 0.000000 2.955515 3.335393 2.433206 5.454239 5.212560 4.284476 6.572301 4.997236 4.507690 6.658990 5.096245 2.443922 1.479931 2.530046 0.000000 3.330245 4.663829 3.699521 6.456788 5.018980 4.751398 6.572864 4.836126 5.729693 7.254101 5.741364 3.475460 2.578234 1.413603 2.923441 0.000000 3.791898 4.015772 2.794388 7.336260 5.707450 5.067688 7.109355 6.156242 6.235863 7.948987 7.072819 3.297896 2.545164 1.415272 3.801923 2.445900 0.000000 3.788909 4.291707 3.509826 5.584689 5.776807 4.955185 7.065047 5.272516 4.863835 6.931062 5.098868 3.486868 2.713585 3.641360 1.234318 3.709143 4.961621 0.000000 5.009071 5.584896 4.900165 6.076489 6.692185 5.998682 7.871182 5.929681 5.628134 7.514880 5.479144 4.856466 4.191926 5.046409 2.712826 4.896146 6.386202 1.478517 0.000000 4.408262 5.818815 4.827720 7.465141 5.691824 5.694981 7.211278 5.530000 6.839161 8.091035 6.659378 4.675952 3.872838 2.449502 4.325327 1.412691 2.823932 5.056432 6.143074 0.000000 4.765900 5.313250 4.174543 8.236748 6.306590 5.960805 7.702846 6.714077 7.267710 8.718724 7.835299 4.544989 3.850235 2.449818 4.960502 2.823485 1.412016 6.034354 7.384433 2.444331 0.000000 5.027873 6.095246 5.023490 8.297418 6.301289 6.240479 7.751394 6.437829 7.537663 8.785908 7.654801 5.118550 4.374456 2.834520 5.176392 2.450714 2.450893 6.079400 7.286185 1.413927 1.414467 0.000000 5.080864 5.787251 5.798853 5.168949 6.314125 5.714518 7.267093 5.435997 5.005190 6.646847 4.620265 5.167243 4.960541 5.921814 3.579407 5.754024 7.292182 2.501201 1.554684 7.012563 8.319936 8.204038 0.000000 5.822885 6.752912 5.790985 7.005030 7.347643 6.909532 8.611077 6.383371 6.723491 8.377834 6.124996 5.844408 4.982989 5.431532 3.577050 4.912148 6.770675 2.501376 1.554217 5.921008 7.533288 7.171706 2.566799 0.000000 2.686297 4.533140 6.120127 3.708524 1.103658 2.174964 2.201899 2.196068 3.494222 3.511116 3.504646 3.901435 4.934194 4.761947 5.480656 4.711040 5.245827 6.185581 7.217251 5.149600 5.642451 5.598924 7.031736 7.749703 0.000000 2.113529 2.554690 4.910470 3.311893 2.205811 1.105133 2.784625 3.513543 2.228295 3.412032 3.949465 2.611910 4.130127 4.629060 4.849919 5.234225 5.032995 5.668753 6.816658 6.099732 5.927627 6.411609 6.620883 7.792206 2.512689 0.000000 4.617628 6.187170 8.226978 3.311744 2.183354 3.455113 1.105559 2.800512 3.923607 2.227993 3.422751 5.824640 7.059008 7.144769 7.350257 7.033102 7.717325 7.805997 8.554776 7.504829 8.148941 8.049693 7.931209 9.149106 2.508870 3.773709 0.000000 4.112085 5.076873 7.411586 3.258128 2.200813 2.716746 1.107270 3.506311 3.267647 2.227840 3.955711 5.035485 6.471747 6.741504 6.989362 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9.672795 9.037365 2.578209 3.171755 3.811796 1.791253 0.000000 6.142134 6.946937 5.564814 7.786762 7.865979 7.379475 9.222565 7.007440 7.363067 9.125838 6.928152 6.020732 4.911037 5.197275 3.628819 4.688615 6.434241 2.752925 2.207142 5.596412 7.121623 6.763912 3.532039 1.103595 8.146270 8.182466 9.769842 9.913276 6.086420 7.689789 6.455733 8.212459 9.830166 9.559130 7.509465 5.941084 6.158231 3.880661 7.017753 2.523934 5.623486 8.130104 7.568272 3.810559 3.846566 4.387300 1.789219 1.793182 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:23,24,22,20,21,16,17,18,7,8,15,10,11,9,19,5,14,6,12,13,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.2,17.3,19.3,22.1/rA:49OO1ONCCCCCCCC3CC3C2C3C3C2CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s16;s17;s20s21;s19;s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2645798 0.1817965 0.1413176 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= 95845 LenC2= 16610 LenP2D= 51285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.56D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.62083000640 -1055.60658883002 0.014241176388 -1055.89787714060 -0.291288310587 -1055.92939870756 -0.031521566958 -1056.07626802352 -0.146869315955 -1056.08069713795 -0.004429114429 -1056.08125749118 -0.000560353236 -1056.08170407585 -0.000446584666 -1056.08173706853 -0.000032992681 -1056.08168655278 0.000050515751 -1056.08168582675 0.000000726032 -1056.08168723027 -0.000001403524 -1056.08168737861 -0.000000148342 -1056.08168753968 -0.000000161065 -1056.08168754465 -0.000000004977 -1056.08168754484 -0.000000000190 -1056.08168754484 0.000000000004 -1056.08168754 17 1.050709847472e+03 -6.664112868187e+03 2.455321560837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565387. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.24D+02 6.96D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.00D+02 2.25D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.20D-01 5.69D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.11D-04 8.04D-04. 88 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.84D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.65D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.23D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 686 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.480 22.518 237.882 5.261 -6.240 210.047 321.592 55.295 409.990 4.730 -30.604 418.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6524.100S 2017-05-11T13:00:50.000+02:00 -18.81872 -18.77837 -18.76022 -13.99438 -10.04138 -10.00094 -9.96608 -9.93507 -9.92601 -9.92267 -9.91980 -9.91668 -9.91607 -9.91171 -9.90493 -9.90399 -9.90364 -9.90328 -9.90277 -9.90205 -9.89948 -9.89484 -9.89463 -9.89327 -1.02636 -0.95343 -0.92902 -0.85815 -0.77705 -0.74531 -0.73774 -0.71890 -0.68987 -0.68189 -0.67247 -0.66746 -0.63557 -0.62338 -0.59187 -0.56720 -0.56215 -0.55782 -0.54304 -0.53683 -0.51843 -0.48749 -0.47549 -0.46459 -0.45929 -0.45466 -0.44797 -0.43727 -0.42728 -0.41741 -0.40386 -0.40227 -0.39754 -0.38603 -0.37955 -0.37323 -0.36920 -0.36582 -0.36322 -0.35459 -0.34903 -0.34632 -0.34174 -0.33751 -0.33045 -0.32485 -0.32099 -0.31366 -0.31202 -0.31172 -0.30925 -0.30491 -0.29702 -0.28994 -0.27930 -0.27322 -0.27081 -0.26052 -0.24441 -0.22891 -0.22140 -0.22104 -0.21450 -0.16940 -0.06350 -0.03974 -0.03143 -0.00454 0.02060 0.03507 0.05247 0.06540 0.07264 0.08650 0.09475 0.09779 0.09964 0.10313 0.10717 0.11298 0.11487 0.11841 0.12214 0.12467 0.12951 0.13474 0.13921 0.14125 0.14424 0.14793 0.15086 0.15648 0.15851 0.16151 0.16738 0.17174 0.17808 0.18055 0.18433 0.18736 0.18943 0.19280 0.19676 0.20516 0.21007 0.21389 0.21634 0.22195 0.22340 0.23357 0.23785 0.24195 0.25073 0.26327 0.26465 0.27195 0.27633 0.27715 0.27949 0.28249 0.28502 0.29299 0.29493 0.29574 0.30657 0.31179 0.31498 0.32180 0.32443 0.33085 0.34060 0.34601 0.35000 0.35141 0.35486 0.36200 0.36394 0.37169 0.37380 0.37863 0.38131 0.38995 0.39470 0.39851 0.40677 0.41296 0.41401 0.41798 0.41942 0.42464 0.42797 0.43601 0.44319 0.45032 0.46150 0.46420 0.47090 0.47802 0.48195 0.49407 0.49909 0.50610 0.51497 0.52554 0.54605 0.54711 0.55418 0.57376 0.57782 0.58476 0.60517 0.62406 0.63295 0.63391 0.64155 0.66144 0.67212 0.67753 0.71079 0.73578 0.74375 0.75104 0.76372 0.79287 0.81092 0.81947 0.83004 0.83553 0.85310 0.86916 0.87614 0.88598 0.89869 0.91298 0.91987 0.92392 0.93217 0.94512 0.95034 0.97663 0.97933 0.98096 0.98846 1.00864 1.01759 1.02357 1.03005 1.04370 1.04977 1.05196 1.05837 1.07577 1.08331 1.08804 1.09803 1.10445 1.12199 1.13425 1.14020 1.14784 1.17136 1.18703 1.19626 1.20620 1.20948 1.21267 1.22979 1.26728 1.27548 1.28496 1.29593 1.32612 1.34755 1.38256 1.44243 1.44728 1.47271 1.51863 1.68302 1.72062 1.82110 1.84526 22.31135 22.41942 22.43428 22.47992 22.55306 22.56307 22.57505 22.57731 22.59951 22.61156 22.61578 22.64161 22.64636 22.66406 22.66698 22.67602 22.69461 22.70964 22.78618 22.88809 31.56718 41.51688 41.54978 41.58514 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.252486 -0.250618 -0.446595 0.002122 -0.178840 -0.017066 -0.462457 -0.453642 -0.490869 -0.444488 -0.453104 0.174890 -0.047930 0.421958 0.020037 -0.382651 -0.386707 -0.034101 -0.163439 -0.232328 -0.227527 -0.242087 -0.679951 -0.678985 0.241707 0.255539 0.217107 0.215850 0.241566 0.209977 0.244938 0.252096 0.227788 0.231821 0.226249 0.234833 0.366808 0.238495 0.267574 0.237384 0.223514 0.225196 0.226681 0.217907 0.211690 0.228989 0.213036 0.215596 0.234526 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.252486 -0.250618 -0.079787 0.002122 0.062867 0.238473 -0.029501 -0.002100 0.006164 0.015121 0.007978 0.174890 -0.047930 0.421958 0.020037 -0.144156 -0.119133 -0.034101 0.073946 -0.008813 -0.002331 -0.015407 -0.021365 -0.015827 0.00000 1.08715793e+00 -5.62194451e-02 -1.19472811e+00 2.20480236e+02 2.25183430e+01 2.37881836e+02 5.26120606e+00 -6.24030000e+00 2.10046525e+02 -23.2405 -14.3957 -5.1917 -4.6247 -0.0005 0.0004 0.0006 14.8739 21.3463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.8637 11.0562 21.2090 26.8316 38.0642 39.0028 48.0236 69.4283 86.2322 100.5823 129.2361 170.7301 190.6370 201.9549 204.9484 227.7405 246.0647 251.5207 275.0444 284.3444 303.6826 327.8343 365.1819 377.6531 398.1813 400.3557 403.6602 410.5975 425.8795 473.4434 499.1965 517.1730 524.0030 535.8889 571.4025 593.4411 601.7365 615.6262 628.9161 690.4198 701.4414 726.8789 745.3736 769.9189 786.1450 798.8317 806.6962 813.4376 833.0369 855.3513 872.0826 886.1199 904.9203 911.8724 917.7022 934.8925 935.2068 954.8014 956.4349 979.3404 983.0157 989.1146 990.8020 997.0151 999.2676 1018.4292 1026.4949 1053.3798 1056.9071 1075.1747 1089.4652 1098.3542 1110.3720 1128.6975 1129.0636 1158.5175 1169.1826 1171.1112 1180.4217 1187.0626 1200.3606 1215.7098 1222.4126 1230.1326 1271.7251 1281.9514 1295.2004 1299.9883 1304.9029 1308.6837 1310.6333 1312.4985 1312.9010 1315.9440 1328.1209 1339.5572 1348.1849 1362.6226 1375.3773 1383.7240 1393.4437 1435.2083 1435.2968 1457.9343 1463.6495 1465.9430 1467.3998 1469.0153 1475.9641 1478.0888 1479.6278 1486.1041 1595.4772 1597.2084 1611.7030 2264.1548 2969.7187 2981.4925 2984.1136 2984.6139 2992.9844 3002.5206 3003.8725 3006.5221 3030.1308 3041.8023 3051.1820 3054.0325 3068.7090 3075.8300 3077.9668 3078.6684 3084.3474 3088.7821 3094.1687 3122.9031 3134.1563 3147.5487 3158.9847 3170.5624 3446.8535 2.5988 4.0821 3.6829 4.2500 3.4108 4.2741 3.6856 7.5661 4.0807 3.9128 3.7027 2.6161 4.4120 3.1986 1.0598 5.1660 1.3039 3.1861 2.8414 2.3114 3.0786 3.2995 4.8180 2.8384 2.4859 4.8816 2.8323 2.2957 1.6623 5.5295 3.7150 5.0091 4.0323 4.1952 4.4480 8.1922 4.4870 6.3536 5.5730 7.6990 1.9329 3.6819 3.4323 2.3574 1.5690 3.3066 1.7844 2.7320 2.1610 1.2478 3.0004 3.5351 3.3902 2.5333 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