Gaussian 09 GINC-KIMIK2027 CBGUSER 000003079 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,15,12,11,7,18,16,6,5,10,14,9,17,13,3,8,4,2,1/CRV:6.3,7.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s2;s4;s1s5;s6;s7s11;s8s9;s8;s1;s13;s14;s16s17;s17;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20584.inp" -scrdir="/scratch/" chk=000003079.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 000003079 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 14 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 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 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 2 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 19 4 10 15 3 5 6 8 4 7 20 9 21 10 22 23 11 24 25 12 26 27 13 14 13 28 29 30 31 12 32 33 34 35 16 17 36 37 38 39 18 40 18 19 41 42 43 44 1.4764 1.4637 1.4594 1.5558 1.5542 1.5549 1.5434 1.5427 1.539 1.1018 1.5447 1.0987 1.5353 1.0962 1.0979 1.5302 1.0988 1.0967 1.5234 1.0958 1.0968 1.4136 1.4072 1.5124 1.0991 1.0953 1.0967 1.0974 1.5212 1.0964 1.0959 1.0958 1.097 1.4056 1.3964 1.0866 1.0947 1.0955 1.0959 1.3918 1.0875 1.3891 1.4918 1.0866 1.0953 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 3 5 5 6 2 2 2 4 4 7 1 1 1 3 3 9 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 12 12 26 2 2 13 4 4 4 13 13 28 1 1 1 5 5 30 6 6 6 12 12 32 7 7 7 11 11 34 8 8 9 8 8 17 1 1 1 37 37 38 13 13 18 14 14 18 16 16 17 17 17 17 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 15 15 5 6 8 6 8 8 4 7 20 7 20 20 3 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 14 14 13 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 9 16 16 17 36 36 37 38 39 38 39 39 18 40 40 18 19 19 17 41 41 42 43 44 43 44 44 114.1385 113.3711 111.3204 109.3439 108.7802 108.8528 110.4666 107.3872 111.9658 108.5318 113.3869 108.5338 112.2108 107.9267 106.0379 110.3556 116.1854 107.0692 107.9778 107.7951 107.1262 113.2048 110.4317 110.5259 107.7906 108.7972 105.783 114.568 109.2296 110.7613 108.0272 107.443 106.4682 111.0064 111.5066 109.5243 109.2907 108.9759 106.4032 120.2698 121.4779 118.1763 115.296 107.6137 110.9319 106.6831 109.6769 106.1289 111.8045 111.3086 109.4983 110.2937 107.6201 106.083 112.2221 109.2099 110.0073 109.3496 109.6178 106.2532 111.3899 109.7254 109.534 109.7293 109.4999 106.8541 122.2067 119.9264 117.8572 121.2485 120.4993 118.2504 112.8333 110.9062 110.1804 108.5047 107.7568 106.4031 120.7797 120.1331 119.0868 120.1164 119.9423 119.941 119.7183 119.3276 120.9536 111.5585 110.0701 110.7769 108.3872 107.0477 108.8982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 15 15 15 4 4 4 15 15 15 4 4 4 10 10 10 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 6 6 2 2 2 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 1 1 1 3 3 3 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 14 14 2 2 13 13 4 4 28 28 29 29 6 6 6 32 32 32 33 33 33 8 8 9 9 8 8 36 36 13 13 40 40 14 14 19 19 14 14 14 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 3 9 21 3 9 21 5 30 31 5 30 31 37 38 39 37 38 39 4 7 20 4 7 20 4 7 20 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 13 14 13 14 13 14 1 9 21 1 9 21 1 9 21 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 9 16 9 16 17 36 17 36 8 16 8 16 8 16 7 34 35 7 34 35 7 34 35 18 40 18 40 18 19 18 19 17 41 17 41 16 41 16 41 42 43 44 42 43 44 -59.6393 63.6799 -176.6985 171.4812 -65.1996 54.422 52.9158 -70.934 172.0936 -177.1782 58.9721 -58.0004 70.6047 -51.365 -168.911 -59.7024 178.3279 60.7819 -56.6327 68.7716 -173.6829 -177.3494 -51.9451 65.6004 60.402 -174.1937 -56.6482 51.9145 -69.0463 174.2483 171.5981 50.6373 -66.0681 -66.0417 172.9975 56.2921 49.9298 -71.392 171.6513 -70.0932 168.5849 51.6283 170.2727 48.9508 -68.0059 -27.7223 155.5055 90.5522 -86.22 -148.0229 35.2049 60.5363 -67.4317 177.145 -65.5548 166.4772 51.0539 177.9749 50.0069 -65.4164 56.4603 -65.6582 176.8403 179.8695 57.751 -59.7505 -62.5298 175.3517 57.8502 -84.0129 157.0932 41.4036 40.5348 -78.3591 165.9513 156.3964 37.5024 -78.1871 -49.1129 75.3056 -169.395 73.3297 -162.2519 -46.9524 -172.4047 -47.9862 67.3132 -52.3176 -173.7417 70.0083 69.6619 -51.7622 -168.0123 -175.835 62.7409 -53.5092 -56.0584 -177.7665 65.231 67.3409 -54.3672 -171.3697 -176.7629 61.529 -55.4735 2.0763 -179.0818 178.9536 -2.2045 178.7288 -0.7684 1.8912 -177.606 -8.6436 172.4917 110.7652 -68.0996 -134.7053 46.4299 54.0856 175.7914 -67.2237 175.4297 -62.8645 54.1204 -68.461 53.2448 170.2297 1.2284 -179.0254 -179.8799 -0.1338 -0.5582 179.6276 178.95 -0.8642 0.1437 179.8715 -179.605 0.1227 -0.4847 179.792 179.3295 -0.3938 159.9312 -79.7081 40.7847 -19.8833 100.4774 -139.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12651 LenP2D= 41530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00478 0.00556 0.00669 0.00743 0.00809 0.00945 0.01059 0.01165 0.01434 0.01533 0.01662 0.01888 0.02070 0.02082 0.02104 0.02142 0.02185 0.02216 0.02378 0.03026 0.03581 0.03700 0.03976 0.04122 0.04286 0.04477 0.04572 0.04810 0.04842 0.04887 0.05041 0.05099 0.05327 0.05440 0.05578 0.05787 0.05869 0.06361 0.06961 0.07010 0.07072 0.07202 0.07255 0.07550 0.08034 0.08097 0.08127 0.08235 0.08270 0.08548 0.09086 0.09285 0.09633 0.09670 0.10620 0.11170 0.11306 0.12200 0.13822 0.14709 0.15179 0.15841 0.15979 0.16000 0.16000 0.16006 0.16027 0.16045 0.16117 0.16851 0.17148 0.18360 0.19204 0.20766 0.22401 0.23517 0.23898 0.24967 0.25225 0.25477 0.26121 0.26590 0.27395 0.27775 0.27878 0.29140 0.29185 0.29422 0.30058 0.31179 0.32945 0.33488 0.33775 0.33796 0.33840 0.33925 0.33961 0.33994 0.34029 0.34056 0.34083 0.34095 0.34128 0.34140 0.34152 0.34162 0.34182 0.34192 0.34205 0.34215 0.34277 0.34365 0.34441 0.34642 0.34991 0.35112 0.35238 0.35653 0.37482 0.39536 0.41772 0.44244 0.45766 0.46857 0.48868 RFO step: Lambda=-3.67130739D-08. 1 2 0.00085036 0.00000068 0.00000063 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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2.66302 2.07500 2.67752 2.87257 2.07297 2.08672 2.09311 2.08850 1.99106 1.99396 1.96958 1.90342 1.90817 1.89723 1.92364 1.88408 1.94660 1.89645 1.98250 1.87021 1.96648 1.86990 1.87241 1.92107 2.01707 1.84665 1.89484 1.89798 1.88262 1.96332 1.91208 1.90513 1.89574 1.90874 1.87684 1.98941 1.89087 1.92020 1.90061 1.89621 1.86228 1.94577 1.91332 1.89539 1.93123 1.92055 1.85508 2.10514 2.10931 2.06747 1.99729 1.88323 1.92299 1.89648 1.91351 1.84360 1.93074 1.95622 1.88319 1.91961 1.90947 1.86259 1.95015 1.90262 1.92212 1.92439 1.90629 1.85597 1.93369 1.92677 1.90814 1.92464 1.90452 1.86462 2.13437 2.07626 2.07251 2.14275 2.08256 2.05787 1.99644 1.91446 1.91023 1.88208 1.87243 1.88478 2.12418 2.07358 2.08539 2.05868 2.10988 2.11449 2.09694 2.09571 2.09053 1.94505 1.94115 1.94711 1.87361 1.88376 1.86953 -1.04568 1.10819 -3.09336 2.93558 -1.19374 0.88790 0.95962 -1.18969 3.04778 -3.00992 1.12395 -0.92177 1.23801 -0.87894 -2.94384 -1.07420 3.09203 1.02713 -0.99904 1.20450 -3.01403 -3.10342 -0.89988 1.16477 1.05109 -3.02856 -0.96390 0.94739 -1.16293 3.06937 3.04226 0.93193 -1.11895 -1.11103 3.06183 1.01095 0.88831 -1.23040 3.02305 -1.20369 2.96078 0.93105 2.98701 0.86829 -1.16144 -0.49015 2.70626 1.57225 -1.51453 -2.59526 0.60114 1.04501 -1.17863 3.06053 -1.16777 2.89177 0.84775 3.06020 0.83656 -1.20747 0.96484 -1.17964 3.08364 3.13090 0.98641 -1.03348 -1.09855 3.04015 1.02025 -1.45750 2.71261 0.70796 0.71010 -1.40297 2.87556 2.76393 0.65086 -1.35379 -0.90773 1.26264 -2.98001 1.21193 -2.90088 -0.86034 -3.02765 -0.85728 1.18325 -0.94185 -3.07319 1.18003 1.17146 -0.95988 -2.98985 -3.08971 1.06214 -0.96783 -0.97102 -3.10823 1.12858 1.16318 -0.97403 -3.02040 -3.07513 1.07085 -0.97553 0.05100 -3.10113 3.13907 -0.01305 3.10329 -0.04180 0.01535 -3.12975 -0.15993 2.99217 1.94581 -1.18527 -2.33045 0.82165 0.95819 3.09664 -1.14357 3.07697 -1.06776 0.97522 -1.17281 0.96564 3.00862 0.00631 3.13887 3.13775 -0.01287 -0.01006 3.11413 3.13499 -0.02400 -0.00101 3.13656 -3.13352 0.00406 0.00266 -3.13493 -3.12149 0.02410 2.80341 -1.38978 0.69643 -0.35614 1.73385 -2.46312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.005107 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393942e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 19 4 10 15 3 5 6 8 4 7 20 9 21 10 22 23 11 24 25 12 26 27 13 14 13 28 29 30 31 12 32 33 34 35 16 17 36 37 38 39 18 40 18 19 41 42 43 44 1.4907 1.4818 1.4715 1.5662 1.5661 1.5601 1.5465 1.548 1.546 1.1124 1.5589 1.1093 1.5412 1.1049 1.1075 1.5485 1.1096 1.1077 1.5444 1.1059 1.1091 1.4265 1.4186 1.528 1.1102 1.1085 1.1184 1.1077 1.5453 1.1078 1.1083 1.1075 1.1104 1.4166 1.4158 1.0963 1.1197 1.1055 1.1061 1.4092 1.098 1.4169 1.5201 1.097 1.1042 1.1076 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 3 3 3 5 5 6 2 2 2 4 4 7 1 1 1 3 3 9 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 12 12 26 2 2 13 4 4 4 13 13 28 1 1 1 5 5 30 6 6 6 12 12 32 7 7 7 11 11 34 8 8 9 8 8 17 1 1 1 37 37 38 13 13 18 14 14 18 16 16 17 17 17 17 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 15 15 5 6 8 6 8 8 4 7 20 7 20 20 3 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 14 14 13 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 9 16 16 17 36 36 37 38 39 38 39 39 18 40 40 18 19 19 17 41 41 42 43 44 43 44 44 114.0879 114.2448 112.838 109.0571 109.3252 108.7098 110.217 107.9417 111.5383 108.6571 113.5895 107.1526 112.6713 107.1417 107.2796 110.0682 115.5784 105.8057 108.5607 108.7471 107.8625 112.487 109.5538 109.1511 108.6176 109.371 107.536 113.9819 108.3352 110.0245 108.9002 108.643 106.701 111.4846 109.6248 108.5979 110.6538 110.0377 106.2871 120.6161 120.8538 118.4561 114.4347 107.8857 110.1889 108.653 109.6483 105.6319 110.6275 112.0795 107.8959 109.9902 109.4045 106.7161 111.7335 109.0165 110.1259 110.2582 109.2236 106.3398 110.7954 110.3966 109.3278 110.2734 109.1184 106.834 122.2854 118.9601 118.7517 122.7727 119.3214 117.9057 114.3829 109.6928 109.4517 107.8342 107.2821 107.9894 121.7074 118.8063 119.4843 117.9524 120.8876 121.1524 120.1461 120.076 119.7775 111.4453 111.2188 111.5652 107.3506 107.9284 107.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 15 15 15 4 4 4 15 15 15 4 4 4 10 10 10 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 6 6 2 2 2 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 1 1 1 3 3 3 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 14 14 2 2 13 13 4 4 28 28 29 29 6 6 6 32 32 32 33 33 33 8 8 9 9 8 8 36 36 13 13 40 40 14 14 19 19 14 14 14 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 3 9 21 3 9 21 5 30 31 5 30 31 37 38 39 37 38 39 4 7 20 4 7 20 4 7 20 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 13 14 13 14 13 14 1 9 21 1 9 21 1 9 21 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 9 16 9 16 17 36 17 36 8 16 8 16 8 16 7 34 35 7 34 35 7 34 35 18 40 18 40 18 19 18 19 17 41 17 41 16 41 16 41 42 43 44 42 43 -59.9019 63.5041 -177.2261 168.2149 -68.3791 50.8906 54.9689 -68.184 174.6119 -172.4723 64.3747 -52.8293 71.0087 -50.2813 -168.5942 -61.4732 177.2367 58.9239 -57.2504 69.0031 -172.7037 -177.8202 -51.5668 66.7264 60.2069 -173.5396 -55.2464 54.2852 -66.6249 175.8703 174.3063 53.3962 -64.1086 -63.6567 175.4332 57.9284 50.9092 -70.484 173.2201 -68.95 169.6568 53.3609 171.1648 49.7715 -66.5243 -28.0902 155.0855 90.0746 -86.7496 -148.7067 34.469 59.8748 -67.5369 175.3561 -66.9084 165.6799 48.573 175.3352 47.9235 -69.1834 55.2785 -67.5947 176.675 179.3835 56.5102 -59.2201 -62.9415 174.1853 58.455 -83.4565 155.4947 40.6387 40.7387 -80.3101 164.8339 158.4104 37.3617 -77.4944 -51.9995 72.3558 -170.7309 69.4459 -166.1987 -49.2855 -173.4594 -49.104 67.8093 -53.9729 -176.09 67.6 67.1065 -55.0106 -171.3206 -177.0392 60.8437 -55.4663 -55.6283 -178.0841 64.668 66.6543 -55.8015 -173.0494 -176.1839 61.3602 -55.8876 2.9751 -177.6451 179.8742 -0.7459 177.7748 -2.4214 0.8833 -179.3128 -9.2401 171.3788 111.3843 -67.9968 -133.6231 46.9958 54.899 177.4266 -65.5219 176.3004 -61.172 55.8795 -67.1936 55.334 172.3854 0.357 179.841 179.759 -0.757 -0.5834 178.4255 179.6101 -1.381 -0.0566 179.7077 -179.5372 0.2271 0.1563 -179.6087 -178.8498 1.3852 160.7897 -79.4607 40.0682 -20.2333 99.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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0.21528 1.17415 0.81427 0.72532 0.71627 0.90553 0.92502 0.92477 0.19078 0.22675 0.22710 0.51989 0.26002 0.52343 0.25045 0.52015 0.25514 0.51791 0.27059 0.51753 0.26606 0.52157 0.28676 0.51763 0.24282 0.52018 0.28890 0.51539 0.25250 0.51845 0.25085 0.52216 0.26470 0.52086 0.26409 0.51971 0.27849 0.52075 0.27138 0.52052 0.27360 0.51980 0.28678 0.52249 0.23715 0.52023 0.28686 0.51742 0.25702 0.51716 0.25412 0.52221 0.23945 0.52187 0.24100 0.51506 0.26324 0.51282 0.25358 0.51437 0.26138 0.2389 -0.2079 0.0140 0.3170 -114.7941 -110.1413 -113.8201 0.6301 1.0031 2.7108 -1.8756 2.7772 -0.9016 0.6301 1.0031 2.7108 49.0759 -13.4886 -3.5267 4.3061 -0.1655 -4.0486 -3.8154 -3.8023 -3.7887 5.4270 -3629.0159 -2098.6405 -715.6336 -38.3580 -15.2695 7.0932 -1.3975 -12.6743 -4.9167 -955.1230 -749.6280 -465.6741 21.7899 -16.4803 6.1108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,15,12,11,7,18,16,6,5,10,14,9,17,13,3,8,4,2,1/CRV:6.3,7.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s2;s4;s1s5;s6;s7s11;s8s9;s8;s1;s13;s14;s16s17;s17;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938257 0.000000 2.490406 1.566247 0.000000 1.490730 2.529927 1.547965 0.000000 2.485962 1.566102 2.551001 2.934718 0.000000 4.352468 1.560065 2.550324 3.908702 2.564199 0.000000 3.078927 2.604063 1.545973 2.575082 3.156800 2.979591 0.000000 3.533226 1.546535 2.529605 2.950045 2.517272 2.568479 3.932560 0.000000 2.580565 3.031256 2.522457 1.558945 3.657056 4.443550 3.908249 2.588029 0.000000 1.481815 2.583433 2.978384 2.494232 1.541158 3.947258 3.716428 3.043078 3.126510 0.000000 4.719661 2.606821 2.980130 4.417149 3.181889 1.548523 2.543121 3.961796 5.352288 4.541224 0.000000 4.468610 3.045380 2.554203 3.942705 3.780241 2.560848 1.544358 4.417203 5.063634 4.784140 1.545277 0.000000 3.369262 2.583341 2.863128 2.595311 3.365154 3.841311 4.402560 1.426474 1.527961 3.241539 5.094501 5.214597 0.000000 4.824031 2.579612 3.830082 4.365615 3.330989 2.962966 5.108606 1.418579 3.868338 4.050611 4.501211 5.289244 2.444503 0.000000 1.471459 4.362864 3.824919 2.487764 3.812634 5.815320 4.333019 4.712997 3.170032 2.460393 6.166566 5.807960 4.208910 5.966735 0.000000 4.590829 3.874860 4.258788 3.897355 4.569317 4.969319 5.803632 2.449204 2.534536 4.347456 6.344590 6.549245 1.416630 2.788396 5.181353 0.000000 5.765109 3.899649 4.982969 5.267747 4.568071 4.348947 6.372975 2.488177 4.392365 5.003394 5.895182 6.624035 2.865404 1.415759 6.707494 2.449268 0.000000 5.649528 4.394162 5.139181 5.059211 5.067068 5.182594 6.651636 2.848423 3.848237 5.111444 6.687876 7.158261 2.468037 2.427435 6.349967 1.409215 1.416875 0.000000 7.178853 5.130077 6.341096 6.747464 5.707633 5.256176 7.640939 3.875617 5.912244 6.281644 6.773341 7.691607 4.385287 2.554323 8.137297 3.849785 1.520079 2.558619 0.000000 3.428880 2.172176 1.112437 2.156105 3.497113 2.805621 2.156207 2.685977 2.614434 3.954585 3.351191 2.787142 2.871874 3.875931 4.628722 4.119033 4.894815 4.978015 6.229870 0.000000 2.086510 3.492734 2.174938 1.109255 3.914844 4.713538 2.721613 3.976284 2.172926 3.406199 4.986147 4.182186 3.491185 5.393627 2.622733 4.686161 6.253480 5.938754 7.745884 2.534383 0.000000 2.799396 2.198107 2.835805 3.386546 1.104869 2.745025 2.854088 3.481668 4.434322 2.164054 2.781005 3.348038 4.348951 4.275189 4.102347 5.619142 5.581511 6.141431 6.653171 3.855710 4.175097 0.000000 3.435338 2.194841 3.511913 3.916973 1.107526 2.827350 4.165944 2.722642 4.368429 2.175791 3.624944 4.550772 3.738111 3.055851 4.625864 4.714297 4.219141 4.920482 5.147981 4.331986 4.950396 1.784585 0.000000 5.005413 2.180395 2.854154 4.257122 3.509811 1.109606 3.416195 2.712314 4.551792 4.751832 2.177683 2.853283 3.868035 2.959660 6.433124 4.854531 4.190004 4.995642 5.040070 2.656725 4.975160 3.800152 3.768777 0.000000 4.953502 2.200965 3.516058 4.718010 2.751478 1.107692 3.974632 2.871487 5.123488 4.230445 2.172914 3.506559 4.280535 2.781918 6.385024 5.237632 4.127767 5.188983 4.783817 3.831298 5.622543 2.980623 2.562778 1.778944 0.000000 2.720051 2.911785 2.182103 2.793531 2.872479 3.414742 1.105930 4.326629 4.279492 3.293400 2.852821 2.193851 4.815493 5.489148 3.904067 6.230530 6.781044 7.082080 8.038556 3.076992 2.981262 2.296063 3.895847 4.111834 4.228158 0.000000 3.472866 3.544119 2.171116 2.800027 4.140464 3.978877 1.109078 4.694714 4.122439 4.435748 3.505990 2.188344 4.904578 5.947851 4.472198 6.262082 7.124547 7.243137 8.450536 2.457313 2.489006 3.866055 5.192451 4.234665 5.020768 1.772319 0.000000 3.461104 3.696453 2.910757 2.173923 4.582174 4.913992 4.198528 3.237545 1.110200 4.184835 5.766062 5.275911 2.156922 4.436858 3.950693 2.871675 4.849769 4.190930 6.337054 2.592479 2.340094 5.283737 5.325214 4.798508 5.700214 4.770219 4.185274 0.000000 2.729513 3.900640 3.479746 2.202717 4.191139 5.394652 4.755095 3.372086 1.108529 3.273715 6.293907 6.023095 2.168538 4.533393 2.794728 2.744274 4.861109 4.107242 6.356034 3.695055 2.632087 4.988269 4.830597 5.588251 5.984433 4.949983 4.912370 1.767658 0.000000 2.166217 2.939302 3.503034 2.860274 2.191908 4.365965 4.546004 2.796954 2.896940 1.118398 5.250202 5.577894 2.741949 3.646404 2.795493 3.574283 4.334735 4.287471 5.614953 4.291114 3.834869 3.085374 2.450793 5.034174 4.536334 4.291574 5.229952 4.006247 2.844876 0.000000 2.105125 3.529946 3.932552 3.424557 2.176354 4.726422 4.389115 4.074721 4.141836 1.107701 5.126134 5.425189 4.303629 4.940616 2.636427 5.314125 5.862216 6.010111 7.037593 4.969133 4.184561 2.424245 2.557578 5.638617 4.884348 3.721729 5.090330 5.199444 4.124036 1.786191 0.000000 5.825052 3.546405 3.977109 5.465150 4.170625 2.177832 3.506449 4.735676 6.313944 5.594693 1.107762 2.190991 5.940483 5.037967 7.273932 7.102673 6.381260 7.299328 7.071409 4.159929 6.004424 3.770970 4.441197 2.466964 2.500229 3.868365 4.350947 6.651421 7.294264 6.255003 6.154125 0.000000 4.588238 2.925410 3.418517 4.641986 2.912969 2.192554 2.837681 4.369995 5.713727 4.263091 1.108295 2.178069 5.507355 4.908920 5.980925 6.784141 6.323433 7.136358 7.183254 4.061247 5.240649 2.202766 3.285307 3.096067 2.482473 2.701430 3.850941 6.282441 6.536044 5.088152 4.624495 1.773769 0.000000 5.125046 4.056395 3.516313 4.758735 4.552211 3.520803 2.191721 5.486344 6.009839 5.506651 2.190955 1.107455 6.269148 6.345106 6.371008 7.624625 7.700130 8.253880 8.734613 3.798135 4.848193 3.902159 5.312851 3.858422 4.342121 2.514989 2.542441 6.210278 6.916395 6.404393 5.997171 2.542849 2.489923 0.000000 5.089901 3.438235 2.831667 4.263464 4.506066 2.842762 2.180160 4.555497 5.160654 5.482818 2.178249 1.110377 5.270609 5.364759 6.403451 6.510802 6.602242 7.092407 7.639811 2.606705 4.420506 4.268765 5.240219 2.686427 3.844199 3.101684 2.492324 5.157941 6.199615 6.145679 6.249484 2.492617 3.089135 1.780907 0.000000 5.337438 2.774024 4.203662 4.993905 3.401536 2.618264 5.245828 2.176549 4.759001 4.443758 4.095381 5.149616 3.439144 1.096286 6.587909 3.884613 2.158475 3.413740 2.730033 4.315647 6.023390 4.170645 2.926747 2.696361 2.074899 5.578387 6.188357 5.340602 5.476066 4.218157 5.217642 4.460934 4.455111 6.137326 5.276298 0.000000 2.186159 4.735012 4.352988 2.909775 4.261068 6.270612 5.144065 4.721320 3.012631 2.805190 6.848617 6.587601 3.969411 5.879424 1.119703 4.674412 6.397159 5.853923 7.815112 5.026686 3.151922 4.777070 4.919531 6.809191 6.768557 4.842545 5.307246 3.807878 2.286428 2.679157 3.050356 7.944246 6.730170 7.256323 7.092846 6.625624 0.000000 2.117443 4.922748 4.047657 2.674947 4.596612 6.313008 4.369263 5.342871 3.444294 3.411728 6.526021 5.907564 4.739546 6.681872 1.105476 5.723879 7.430282 6.994811 8.905658 4.720447 2.328069 4.774331 5.516525 6.838414 7.016694 4.026282 4.228613 3.953825 3.108071 3.804735 3.644193 7.619856 6.420724 6.385008 6.422671 7.328226 1.798333 0.000000 2.114862 4.950973 4.577900 3.424424 4.079731 6.321683 4.871834 5.427994 4.203751 2.704492 6.545400 6.284029 5.088959 6.592529 1.106096 6.045829 7.373980 7.115325 8.733350 5.495290 3.583652 4.196120 4.789387 7.068682 6.787937 4.215926 5.077613 5.038089 3.815235 3.155374 2.402472 7.644417 6.175748 6.729462 7.013355 7.108854 1.792495 1.789079 0.000000 4.944657 4.751152 4.876629 4.234373 5.382441 5.936482 6.399240 3.440343 2.707171 4.909952 7.239513 7.284391 2.170616 3.886407 5.255762 1.098038 3.440794 2.171350 4.728129 4.693505 4.839794 6.406991 5.615142 5.804823 6.281636 6.819419 6.709363 2.833300 2.580283 4.097924 5.827147 8.038269 7.676270 8.334914 7.215580 4.982606 4.589361 5.684830 6.167513 0.000000 6.607799 5.491001 6.198028 6.030438 6.119293 6.246830 7.721687 3.945330 4.711319 6.075500 7.763248 8.233450 3.456964 3.426948 7.178106 2.176834 2.180514 1.096959 2.770197 5.987084 6.856076 7.204110 5.918088 6.008287 6.204921 8.158092 8.273751 4.954472 4.819943 5.170896 6.922703 8.339400 8.218575 9.332756 8.124941 4.324101 6.565384 7.809337 7.937608 2.499403 0.000000 7.786791 6.013341 7.161912 7.391129 6.504257 6.286089 8.530628 4.655102 6.400099 6.888222 7.815474 8.687088 4.907433 3.452021 8.602236 4.089387 2.181129 2.691910 1.104225 7.047732 8.371340 7.500865 5.932999 6.082804 5.837456 8.904816 9.301435 6.806146 6.691208 6.090978 7.603544 8.154897 8.197172 9.743937 8.634874 3.767032 8.148861 9.385020 9.194729 4.782995 2.465443 0.000000 7.789561 5.489799 6.622833 7.197922 6.282275 5.374197 7.865139 4.317637 6.384856 6.998044 6.850163 7.747000 4.885136 3.015617 8.830588 4.397656 2.180878 3.161293 1.107627 6.355929 8.140833 7.161423 5.794880 4.953342 4.938675 8.379073 8.639585 6.661396 6.949731 6.425566 7.817972 7.006229 7.388984 8.780965 7.557005 3.043111 8.568572 9.524505 9.485853 5.259258 3.326899 1.782031 0.000000 7.308301 5.195012 6.571802 7.057399 5.550855 5.184198 7.753755 4.156578 6.412296 6.245465 6.627295 7.719293 4.901971 2.767693 8.315383 4.576629 2.183358 3.396218 1.105185 6.605517 8.110025 6.419270 4.816090 5.132556 4.506561 8.041689 8.657873 6.964873 6.857092 5.649278 6.878327 6.872151 6.907551 8.704871 7.783693 2.573251 8.064913 9.159081 8.793478 5.516589 3.705346 1.786638 1.780082 0.000000 0.5491395 0.3322216 0.2487354 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= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12633 LenP2D= 41355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.60D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -754.220955262513 -754.345705937992 -0.124750675480 -754.603868614481 -0.258162676489 -754.607629174222 -0.003760559741 -754.613146344926 -0.005517170704 -754.613627871115 -0.000481526189 -754.613674713733 -0.000046842618 -754.613678330452 -0.000003616719 -754.614283754015 -0.000605423563 -754.614284907145 -0.000001153129 -754.614284545636 0.000000361508 -754.614285178771 -0.000000633134 -754.614285185323 -0.000000006552 -754.614285186158 -0.000000000835 -754.614285186220 -0.000000000062 -754.614285186220 0.000000000000 -754.614285186 16 7.514745946320e+02 -4.836697134918e+03 1.788315050966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39770908e-02 -8.18008926e-02 5.49499352e-03 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 7 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 -0.007890357 0.000312155 -0.001195064 0.003001493 0.002706711 -0.000536798 -0.006669171 -0.004135367 0.005544233 0.001970006 0.006458363 -0.004728271 -0.003795035 -0.001494069 0.000706233 0.003420101 -0.001143434 0.000807576 0.001250685 0.000187005 0.001006345 -0.007724504 0.003821988 0.000798212 -0.000198923 0.002109621 -0.002190876 -0.000924866 0.008809177 0.002867805 -0.000020881 0.001814672 0.002012882 -0.004835806 0.001676301 -0.001911094 -0.003906976 -0.004906273 -0.000960251 -0.007957642 -0.000498602 -0.000602675 -0.009158826 0.001125448 0.000718520 -0.002655716 -0.002349588 -0.001520724 0.007446392 0.008668280 0.007999195 0.004219865 -0.011722997 -0.007145732 0.006603184 0.002846177 0.004700335 0.004690002 0.000746801 -0.004795742 -0.005673181 -0.003881216 -0.002225822 -0.006195650 0.003188252 -0.000856343 0.006050487 0.002193912 0.002267069 0.004401942 0.000038487 -0.005908783 0.005934782 0.001290489 0.005473534 -0.000667869 -0.004706224 0.005403025 -0.003008951 -0.005390392 -0.005351134 -0.001772800 -0.002408791 -0.007350049 0.001008397 -0.007648263 0.001583038 0.013818736 -0.004567600 0.000141626 -0.004628521 -0.003907463 0.004600882 0.001227601 0.007574408 0.000307726 -0.003937196 -0.001400972 0.007177425 -0.007360683 0.003223135 -0.000475743 0.002815533 0.002645915 -0.007652133 -0.001879255 0.005836860 0.002383720 0.011886074 -0.009644723 0.000067567 -0.002437363 -0.000974420 -0.006427502 -0.001871678 -0.000465401 0.006821839 -0.001243220 -0.006499689 -0.002980444 0.007110876 -0.000577566 0.000109256 0.005514887 -0.002108047 -0.001008702 0.004043907 0.007578726 -0.002393407 0.000000121 0.005578214 0.004719246 0.013818736 0.004690553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.622814372689 -754.622821605790 -0.000007233101 -754.622821594873 0.000000010918 -754.622821626023 -0.000000031150 -754.622821627668 -0.000000001645 -754.622821628300 -0.000000000632 -754.622821628310 -0.000000000010 -754.622821628295 0.000000000015 -754.622821628 8 7.505165509515e+02 -4.810186073108e+03 1.775642411469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.975994 -9.916753 -9.905903 -9.905444 -9.903744 -9.903156 -9.899395 -9.897890 -9.890974 -9.890348 -9.888625 -9.887770 -9.887130 -9.885458 -9.882896 -9.882730 -9.882719 -9.880704 -9.874712 -0.833471 -0.776345 -0.747820 -0.711738 -0.699385 -0.678696 -0.662342 -0.645468 -0.634405 -0.610396 -0.582779 -0.558673 -0.547910 -0.540031 -0.513928 -0.509556 -0.484225 -0.446566 -0.434107 -0.423538 -0.416849 -0.409438 -0.404594 -0.394727 -0.378466 -0.376165 -0.365100 -0.362723 -0.362120 -0.357451 -0.351859 -0.346610 -0.343980 -0.333204 -0.323782 -0.322134 -0.319415 -0.307841 -0.304124 -0.292382 -0.288413 -0.283627 -0.280885 -0.279203 -0.272965 -0.251930 -0.244805 -0.236433 -0.207543 -0.196502 -0.148552 -0.028062 -0.020209 0.076401 0.082119 0.089416 0.099563 0.102797 0.105856 0.107843 0.114283 0.115566 0.123634 0.128295 0.132704 0.135317 0.142971 0.144788 0.148785 0.153765 0.157271 0.158882 0.161591 0.166547 0.171225 0.176792 0.177979 0.184818 0.188304 0.196200 0.199829 0.201785 0.205213 0.206777 0.212366 0.220745 0.220927 0.222972 0.232712 0.234215 0.242970 0.249775 0.253786 0.256486 0.262897 0.268790 0.272667 0.276269 0.285878 0.297094 0.300172 0.308042 0.314930 0.318831 0.322163 0.335062 0.336906 0.351164 0.355895 0.358035 0.366454 0.370950 0.377617 0.379320 0.384902 0.387246 0.392084 0.405384 0.407816 0.415085 0.424629 0.431574 0.438731 0.445493 0.447806 0.459930 0.469622 0.477400 0.485615 0.489345 0.506332 0.508411 0.517722 0.525164 0.537792 0.542875 0.562304 0.576516 0.588183 0.600697 0.610718 0.625282 0.634189 0.646467 0.650362 0.666662 0.679305 0.701676 0.726486 0.744547 0.755870 0.775616 0.803035 0.820405 0.841412 0.858299 0.881070 0.892312 0.900466 0.919488 0.945520 0.950814 0.959028 0.982439 0.988242 0.999132 1.001063 1.012611 1.026174 1.046019 1.060528 1.062854 1.076801 1.083264 1.090795 1.097928 1.102504 1.124692 1.126846 1.129165 1.152498 1.156816 1.177592 1.187003 1.190728 1.206545 1.225499 1.241085 1.260974 1.270973 1.293212 1.298000 1.315922 1.363533 1.384363 1.446532 1.456250 1.475591 1.500275 1.528839 1.583360 1.641220 22.356059 22.522952 22.562120 22.582094 22.602754 22.607508 22.627383 22.647085 22.653294 22.666430 22.695765 22.703629 22.720880 22.732310 22.741994 22.753888 22.811376 22.834378 31.570553 22.048879 15.958371 15.958007 15.958016 15.957450 15.955787 15.954224 15.953222 15.954464 15.954246 15.955712 15.956704 15.952936 15.956040 15.957339 15.957538 15.956031 15.958176 15.956935 1.643009 1.469504 1.387516 1.438322 1.409146 1.467723 1.499662 1.438192 1.513011 1.494595 1.504122 1.417975 1.347894 1.427935 1.384247 1.397402 1.341066 1.226360 1.090441 1.202051 1.051792 1.205339 1.070889 1.069604 1.224729 1.060434 0.949906 1.080718 1.083788 1.157862 1.140176 1.192150 1.251178 1.166296 1.256016 1.280273 1.266832 1.211517 1.265411 1.334019 1.121837 1.264919 1.298909 1.254013 1.316130 1.267695 1.463355 1.446701 1.192185 1.236694 1.716663 1.353563 1.465801 1.058854 1.221652 1.279654 1.227304 1.156716 1.204413 1.078658 1.292400 1.112455 1.187677 1.226645 1.173407 1.149973 1.291889 1.244054 1.132989 1.110012 1.194128 1.152139 1.235618 1.103585 1.181350 1.077937 1.239180 1.157549 1.326372 1.454579 1.260846 1.376799 1.240964 1.375912 1.366289 1.253222 1.419599 1.239187 1.396519 1.338060 1.323925 1.279807 1.405913 1.393317 1.355936 1.446777 1.711444 1.399345 1.582650 1.397520 1.579164 1.783733 1.362710 1.330122 1.526211 1.577445 1.591829 1.725886 1.837043 2.036229 1.603686 1.623431 2.202353 2.018140 1.718436 2.439877 1.940438 1.711051 2.027643 1.932583 2.246472 2.091166 2.422219 2.200462 2.292458 2.159107 2.123176 1.860649 2.154561 2.060338 2.156443 2.052071 2.465655 1.845217 2.068728 2.081698 2.000197 2.013638 2.196373 2.002954 2.236131 2.482521 2.158462 2.018400 3.226901 2.027004 2.006867 2.207456 2.104852 2.032988 2.174059 2.230322 2.145241 2.244542 2.286360 2.535637 3.062650 2.669310 3.004220 2.709838 2.759547 2.854911 2.883992 2.845966 2.979787 2.770869 3.040508 2.939218 3.022925 2.796698 2.938426 2.815340 2.676876 2.770152 2.814137 2.652778 2.917436 2.872302 2.841108 2.692238 2.657028 2.729913 2.779400 2.696814 2.762705 2.589635 2.750795 2.853819 2.785452 2.804047 2.803298 2.739863 2.850171 3.152519 2.891276 3.105252 2.844522 2.951688 3.151062 3.240112 3.243572 3.991666 57.411186 57.411621 57.409292 57.408983 57.410337 57.410552 57.406946 57.397381 57.404937 57.403581 57.372565 57.374079 57.394406 57.397407 57.401676 57.396146 57.405520 57.390622 80.072601 7.505165509515D+02 PT3027.400S 2017-04-12T23:18:04.000+02:00 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 N 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 -0.048922 0.241139 -0.130933 -0.195195 -0.536898 -0.507911 -0.480993 0.275855 -0.619616 -0.439425 -0.442921 -0.412325 0.296658 -0.575321 -0.657177 -0.406208 0.473743 -0.467130 -0.829949 0.220083 0.226117 0.224715 0.211504 0.216413 0.191672 0.239549 0.190914 0.232118 0.230697 0.213139 0.215052 0.201804 0.207877 0.205876 0.193426 0.240358 0.192904 0.225562 0.228723 0.238338 0.237135 0.221701 0.233598 0.224253 0.00000 -9.90316 -9.89939 -9.89789 -9.89097 -9.89035 -9.88862 -9.88777 -9.88713 -9.88546 -9.88290 -9.88273 -9.88272 -9.88070 -9.87471 -0.83347 -0.77634 -0.74782 -0.71174 -0.69939 -0.67870 -0.66234 -0.64547 -0.63440 -0.61040 -0.58278 -0.55867 -0.54791 -0.54003 -0.51393 -0.50956 -0.48422 -0.44657 -0.43411 -0.42354 -0.41685 -0.40944 -0.40459 -0.39473 -0.37847 -0.37617 -0.36510 -0.36272 -0.36212 -0.35745 -0.35186 -0.34661 -0.34398 -0.33320 -0.32378 -0.32213 -0.31942 -0.30784 -0.30412 -0.29238 -0.28841 -0.28363 -0.28089 -0.27920 -0.27296 -0.25193 -0.24480 -0.23643 -0.20754 -0.19650 -0.14855 -0.02806 -0.02021 0.07640 0.08212 0.08942 0.09956 0.10280 0.10586 0.10784 0.11428 0.11557 0.12363 0.12829 0.13270 0.13532 0.14297 0.14479 0.14878 0.15377 0.15727 0.15888 0.16159 0.16655 0.17122 0.17679 0.17798 0.18482 0.18830 0.19620 0.19983 0.20179 0.20521 0.20678 0.21237 0.22074 0.22093 0.22297 0.23271 0.23421 0.24297 0.24977 0.25379 0.25649 0.26290 0.26879 0.27267 0.27627 0.28588 0.29709 0.30017 0.30804 0.31493 0.31883 0.32216 0.33506 0.33691 0.35116 0.35590 0.35804 0.36645 0.37095 0.37762 0.37932 0.38490 0.38725 0.39208 0.40538 0.40782 0.41508 0.42463 0.43157 0.43873 0.44549 0.44781 0.45993 0.46962 0.47740 0.48562 0.48935 0.50633 0.50841 0.51772 0.52516 0.53779 0.54287 0.56230 0.57652 0.58818 0.60070 0.61072 0.62528 0.63419 0.64647 0.65036 0.66666 0.67931 0.70168 0.72649 0.74455 0.75587 0.77562 0.80303 0.82040 0.84141 0.85830 0.88107 0.89231 0.90047 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6PY 6PZ 4 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15935 0.83093 0.82558 0.74749 1.16880 0.95208 0.90252 0.33060 0.10113 0.04600 1.17434 0.81376 0.71181 0.61681 0.85534 0.86594 0.85664 -0.03769 -0.01505 -0.07076 1.17431 0.81396 0.71679 0.62077 0.87247 0.86214 0.88605 0.02428 -0.01332 0.15755 1.17438 0.81397 0.72223 0.64274 0.88422 0.88903 0.80853 0.14985 0.05175 0.04860 1.17428 0.81404 0.72039 0.66577 0.92564 0.86584 0.86914 0.20869 0.09458 0.16643 1.17430 0.81412 0.72059 0.66823 0.87847 0.86053 0.91720 0.12111 0.11189 0.22364 1.17427 0.81416 0.71976 0.65159 0.87220 0.86653 0.92656 0.14615 0.08491 0.21581 1.17439 0.81366 0.74807 0.46521 0.90732 0.88147 0.79250 -0.09118 -0.05391 0.09236 1.17424 0.81408 0.71761 0.67751 0.87143 0.90069 0.90776 0.10787 0.21337 0.22321 1.17432 0.81417 0.72873 0.64961 0.89632 0.87964 0.85546 0.20314 0.09453 0.12830 1.17429 0.81420 0.72062 0.63892 0.85987 0.90355 0.89175 0.08690 0.17686 0.16525 1.17430 0.81423 0.72250 0.62722 0.90206 0.86507 0.88646 0.16225 0.09161 0.15333 1.17437 0.81382 0.75052 0.43077 0.91259 0.87634 0.79719 -0.11718 -0.06855 0.13368 1.17434 0.81387 0.74484 0.59374 0.91833 0.90141 0.80921 0.07653 0.23933 0.27872 1.17429 0.81430 0.73521 0.68513 0.92834 0.80403 0.94562 0.21760 0.09960 0.23234 1.17437 0.81400 0.74913 0.56042 0.92166 0.89823 0.80065 0.02443 0.21601 0.24358 1.17441 0.81398 0.75432 0.40346 0.90797 0.87701 0.79094 -0.17305 -0.11116 0.11998 1.17439 0.81403 0.74929 0.56504 0.93106 0.88396 0.79947 0.19684 0.10867 0.21834 1.17420 0.81430 0.72314 0.73129 0.89624 0.91469 0.91859 0.19530 0.22647 0.23017 0.51561 0.27322 0.51883 0.26832 0.51606 0.26628 0.51388 0.28273 0.51296 0.27599 0.51713 0.29663 0.51289 0.25402 0.51505 0.29972 0.51075 0.26082 0.51266 0.26255 0.51290 0.27695 0.51641 0.27634 0.51490 0.28916 0.51551 0.28271 0.51529 0.28544 0.51404 0.29854 0.51867 0.25084 0.51055 0.30367 0.51354 0.26683 0.51310 0.26278 0.51734 0.25296 0.51700 0.25442 0.51104 0.26785 0.50762 0.26022 0.51011 0.26517 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 N 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 -0.064474 0.228851 -0.115004 -0.185294 -0.504810 -0.490094 -0.471927 0.270124 -0.607770 -0.424235 -0.432215 -0.399038 0.296452 -0.550305 -0.636453 -0.402474 0.442142 -0.441095 -0.824384 0.211168 0.212850 0.217659 0.203394 0.211048 0.186239 0.233090 0.185238 0.228423 0.224793 0.210148 0.207244 0.195948 0.201789 0.199265 0.187420 0.230496 0.185778 0.219633 0.224115 0.229699 0.228578 0.221113 0.232158 0.224719 0.00000 8.34045250e-02 -7.57215526e-02 -1.64426524e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2120 -0.1925 -0.0042 0.2864 -114.3307 -110.2334 -114.6050 1.3064 1.1885 2.8599 -1.2743 2.8230 -1.5487 1.3064 1.1885 2.8599 51.6232 -12.3175 -4.1168 5.0977 1.1890 -3.2263 -4.8420 -4.0502 -3.6961 5.8519 -3671.1335 -2147.6288 -725.3523 -39.5904 -12.8719 -7.4613 -2.8253 -15.4433 -9.4608 -968.2750 -766.7385 -473.6350 22.0443 -15.9847 3.0538 0 -754.6228216 4.838E-9 1.373E-5 -0.9474251,2.0988086,-1.1513835,0.9712594,0.8836574,2.1262925 C01 [X(C18H25N1)] 0.0834045 -0.0757216 -0.0016443 @ -0.000003549 0.000011515 0.000002952 -0.000040710 -0.000007789 0.000027681 0.000024861 0.000002982 0.000030547 0.000006471 0.000019706 -0.000019998 -0.000003838 0.000017582 -0.000046747 0.000014122 0.000008801 -0.000020707 -0.000009114 0.000004127 0.000002365 0.000017916 -0.000021445 -0.000000345 0.000004251 0.000018527 -0.000039060 -0.000028635 -0.000001669 0.000012827 -0.000000751 -0.000025491 0.000002009 0.000008000 0.000020088 -0.000000325 0.000007712 0.000026549 0.000007439 -0.000012686 -0.000014432 0.000011813 -0.000019921 -0.000048459 0.000000978 -0.000006797 0.000014488 0.000003751 -0.000000105 -0.000011070 0.000002986 -0.000011084 -0.000001143 -0.000014882 0.000012577 0.000015384 0.000012463 0.000006965 -0.000006016 -0.000012385 -0.000013014 0.000001479 -0.000003899 0.000003320 0.000003532 -0.000002469 0.000007411 -0.000015765 0.000027172 -0.000004360 0.000001267 0.000004864 0.000009054 -0.000002747 0.000016764 0.000000588 -0.000002122 0.000001564 0.000000510 0.000000557 -0.000003724 -0.000005369 -0.000008875 0.000000575 0.000008250 -0.000013868 0.000006495 0.000036053 -0.000001849 -0.000008227 -0.000012091 -0.000007351 0.000002779 0.000010773 0.000016690 0.000001863 -0.000006030 0.000002212 0.000006734 -0.000007491 0.000002886 0.000008631 0.000000895 0.000000170 -0.000000886 -0.000002448 0.000006845 0.000004542 0.000010632 0.000001253 -0.000006653 -0.000001616 0.000012202 -0.000015841 0.000003201 0.000009108 0.000004197 0.000001939 -0.000003177 -0.000003723 0.000005592 -0.000000989 -0.000003069 0.000001142 -0.000019940 0.000005516 0.000007031 -0.000010050 -0.000004824 -0.000019657 0.000006296 -0.000001742 230.19929999999988 AuxInfo=1/0/N:19,15,12,11,7,18,16,6,5,10,14,9,17,13,3,8,4,2,1/CRV:6.3,7.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s2;s4;s1s5;s6;s7s11;s8s9;s8;s1;s13;s14;s16s17;s17;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000003079 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,15,12,11,7,18,16,6,5,10,14,9,17,13,3,8,4,2,1/CRV:6.3,7.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s2;s4;s1s5;s6;s7s11;s8s9;s8;s1;s13;s14;s16s17;s17;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28044.inp" -scrdir="/scratch/" chk=000003079-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 000003079 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 14 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 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 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 2 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 (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| 0.000508 0.000100 0.103425 0.018727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.914267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.4043046516 240 556 240 70 70 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 44 44 44 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 0 230.19929999999988 AuxInfo=1/0/N:19,15,12,11,7,18,16,6,5,10,14,9,17,13,3,8,4,2,1/CRV:6.3,7.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s2;s4;s1s5;s6;s7s11;s8s9;s8;s1;s13;s14;s16s17;s17;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938257 0.000000 2.490406 1.566248 0.000000 1.490731 2.529927 1.547964 0.000000 2.485962 1.566102 2.551002 2.934718 0.000000 4.352468 1.560065 2.550324 3.908701 2.564199 0.000000 3.078928 2.604063 1.545973 2.575082 3.156800 2.979591 0.000000 3.533226 1.546534 2.529605 2.950045 2.517271 2.568478 3.932560 0.000000 2.580565 3.031255 2.522456 1.558945 3.657055 4.443549 3.908249 2.588029 0.000000 1.481816 2.583433 2.978384 2.494232 1.541158 3.947257 3.716428 3.043077 3.126509 0.000000 4.719661 2.606821 2.980130 4.417149 3.181888 1.548523 2.543120 3.961796 5.352287 4.541224 0.000000 4.468610 3.045381 2.554203 3.942705 3.780241 2.560848 1.544358 4.417202 5.063634 4.784140 1.545277 0.000000 3.369262 2.583340 2.863128 2.595311 3.365154 3.841311 4.402560 1.426474 1.527961 3.241538 5.094500 5.214598 0.000000 4.824031 2.579612 3.830082 4.365615 3.330989 2.962965 5.108605 1.418579 3.868338 4.050610 4.501211 5.289244 2.444502 0.000000 1.471458 4.362863 3.824919 2.487764 3.812634 5.815319 4.333020 4.712996 3.170031 2.460393 6.166565 5.807959 4.208910 5.966735 0.000000 4.590829 3.874859 4.258788 3.897355 4.569316 4.969318 5.803632 2.449204 2.534536 4.347455 6.344590 6.549245 1.416630 2.788396 5.181352 0.000000 5.765109 3.899649 4.982969 5.267747 4.568071 4.348947 6.372975 2.488177 4.392365 5.003393 5.895182 6.624036 2.865403 1.415759 6.707493 2.449268 0.000000 5.649528 4.394162 5.139182 5.059211 5.067068 5.182594 6.651636 2.848423 3.848237 5.111443 6.687875 7.158261 2.468036 2.427435 6.349966 1.409215 1.416875 0.000000 7.178854 5.130077 6.341097 6.747465 5.707633 5.256176 7.640939 3.875618 5.912244 6.281644 6.773341 7.691607 4.385287 2.554323 8.137297 3.849786 1.520080 2.558619 0.000000 3.428880 2.172177 1.112438 2.156105 3.497113 2.805622 2.156208 2.685977 2.614434 3.954585 3.351191 2.787142 2.871874 3.875931 4.628722 4.119033 4.894815 4.978015 6.229870 0.000000 2.086510 3.492734 2.174938 1.109254 3.914844 4.713537 2.721613 3.976283 2.172925 3.406199 4.986146 4.182186 3.491185 5.393627 2.622733 4.686161 6.253479 5.938754 7.745884 2.534383 0.000000 2.799396 2.198107 2.835805 3.386546 1.104869 2.745025 2.854088 3.481668 4.434322 2.164054 2.781005 3.348038 4.348951 4.275189 4.102346 5.619142 5.581511 6.141431 6.653172 3.855711 4.175097 0.000000 3.435339 2.194842 3.511914 3.916974 1.107526 2.827350 4.165944 2.722642 4.368429 2.175791 3.624945 4.550773 3.738111 3.055851 4.625864 4.714296 4.219141 4.920482 5.147981 4.331987 4.950397 1.784586 0.000000 5.005413 2.180396 2.854155 4.257122 3.509811 1.109607 3.416195 2.712314 4.551792 4.751832 2.177683 2.853283 3.868035 2.959660 6.433124 4.854531 4.190004 4.995642 5.040071 2.656725 4.975160 3.800152 3.768778 0.000000 4.953503 2.200966 3.516059 4.718010 2.751478 1.107693 3.974632 2.871488 5.123488 4.230446 2.172915 3.506560 4.280535 2.781918 6.385024 5.237632 4.127768 5.188983 4.783818 3.831299 5.622544 2.980624 2.562779 1.778944 0.000000 2.720052 2.911785 2.182103 2.793530 2.872479 3.414741 1.105929 4.326628 4.279491 3.293400 2.852821 2.193850 4.815493 5.489147 3.904067 6.230530 6.781043 7.082079 8.038556 3.076992 2.981262 2.296062 3.895847 4.111834 4.228158 0.000000 3.472866 3.544119 2.171115 2.800026 4.140464 3.978876 1.109078 4.694713 4.122438 4.435747 3.505989 2.188343 4.904578 5.947850 4.472197 6.262081 7.124546 7.243137 8.450536 2.457312 2.489006 3.866054 5.192451 4.234665 5.020768 1.772319 0.000000 3.461104 3.696453 2.910757 2.173924 4.582174 4.913992 4.198529 3.237545 1.110201 4.184835 5.766062 5.275912 2.156922 4.436857 3.950692 2.871675 4.849769 4.190930 6.337054 2.592479 2.340095 5.283737 5.325215 4.798509 5.700214 4.770219 4.185274 0.000000 2.729513 3.900639 3.479745 2.202717 4.191138 5.394651 4.755095 3.372085 1.108529 3.273714 6.293906 6.023095 2.168538 4.533392 2.794727 2.744274 4.861108 4.107242 6.356034 3.695055 2.632087 4.988269 4.830597 5.588250 5.984434 4.949982 4.912370 1.767657 0.000000 2.166217 2.939302 3.503034 2.860274 2.191908 4.365964 4.546005 2.796954 2.896939 1.118399 5.250202 5.577894 2.741949 3.646404 2.795493 3.574282 4.334734 4.287471 5.614953 4.291114 3.834868 3.085375 2.450793 5.034175 4.536335 4.291574 5.229952 4.006246 2.844876 0.000000 2.105125 3.529946 3.932552 3.424557 2.176354 4.726422 4.389115 4.074721 4.141836 1.107701 5.126134 5.425189 4.303629 4.940616 2.636426 5.314124 5.862216 6.010111 7.037594 4.969134 4.184561 2.424245 2.557578 5.638618 4.884349 3.721729 5.090329 5.199444 4.124036 1.786191 0.000000 5.825052 3.546406 3.977109 5.465149 4.170625 2.177833 3.506449 4.735676 6.313944 5.594693 1.107763 2.190992 5.940484 5.037966 7.273932 7.102673 6.381261 7.299328 7.071409 4.159929 6.004424 3.770971 4.441198 2.466964 2.500229 3.868365 4.350947 6.651421 7.294264 6.255004 6.154125 0.000000 4.588239 2.925411 3.418518 4.641986 2.912969 2.192554 2.837681 4.369995 5.713727 4.263092 1.108296 2.178069 5.507356 4.908920 5.980925 6.784142 6.323433 7.136358 7.183255 4.061248 5.240649 2.202766 3.285308 3.096068 2.482473 2.701430 3.850941 6.282441 6.536044 5.088152 4.624495 1.773770 0.000000 5.125047 4.056396 3.516313 4.758735 4.552211 3.520804 2.191721 5.486344 6.009839 5.506651 2.190956 1.107455 6.269149 6.345106 6.371008 7.624625 7.700130 8.253880 8.734614 3.798135 4.848193 3.902159 5.312852 3.858422 4.342122 2.514990 2.542442 6.210279 6.916395 6.404393 5.997171 2.542849 2.489923 0.000000 5.089901 3.438236 2.831667 4.263463 4.506067 2.842763 2.180160 4.555496 5.160653 5.482818 2.178250 1.110378 5.270609 5.364758 6.403451 6.510802 6.602242 7.092407 7.639811 2.606705 4.420506 4.268766 5.240220 2.686427 3.844200 3.101684 2.492324 5.157941 6.199614 6.145680 6.249484 2.492617 3.089136 1.780908 0.000000 5.337438 2.774024 4.203663 4.993905 3.401536 2.618264 5.245828 2.176549 4.759000 4.443758 4.095381 5.149617 3.439144 1.096286 6.587909 3.884613 2.158475 3.413740 2.730033 4.315648 6.023390 4.170645 2.926747 2.696361 2.074899 5.578387 6.188356 5.340602 5.476066 4.218157 5.217642 4.460934 4.455112 6.137326 5.276298 0.000000 2.186158 4.735011 4.352987 2.909776 4.261068 6.270611 5.144065 4.721320 3.012631 2.805189 6.848616 6.587601 3.969411 5.879423 1.119703 4.674412 6.397158 5.853922 7.815112 5.026686 3.151922 4.777070 4.919530 6.809191 6.768558 4.842545 5.307246 3.807878 2.286428 2.679156 3.050355 7.944246 6.730170 7.256324 7.092846 6.625623 0.000000 2.117443 4.922748 4.047657 2.674948 4.596612 6.313008 4.369264 5.342871 3.444294 3.411729 6.526021 5.907564 4.739547 6.681872 1.105476 5.723879 7.430282 6.994811 8.905659 4.720448 2.328069 4.774331 5.516526 6.838415 7.016695 4.026282 4.228613 3.953825 3.108072 3.804735 3.644193 7.619857 6.420725 6.385009 6.422671 7.328227 1.798333 0.000000 2.114862 4.950973 4.577900 3.424424 4.079732 6.321682 4.871834 5.427994 4.203751 2.704492 6.545400 6.284029 5.088959 6.592529 1.106096 6.045828 7.373980 7.115325 8.733351 5.495291 3.583652 4.196120 4.789387 7.068683 6.787937 4.215926 5.077613 5.038089 3.815235 3.155374 2.402471 7.644418 6.175748 6.729462 7.013356 7.108854 1.792495 1.789078 0.000000 4.944656 4.751151 4.876629 4.234373 5.382441 5.936482 6.399240 3.440343 2.707172 4.909952 7.239513 7.284391 2.170616 3.886407 5.255762 1.098038 3.440794 2.171350 4.728130 4.693505 4.839793 6.406991 5.615142 5.804823 6.281636 6.819418 6.709363 2.833299 2.580283 4.097923 5.827147 8.038269 7.676270 8.334914 7.215579 4.982606 4.589360 5.684830 6.167513 0.000000 6.607798 5.491000 6.198028 6.030438 6.119293 6.246830 7.721687 3.945330 4.711319 6.075499 7.763247 8.233450 3.456964 3.426948 7.178105 2.176834 2.180513 1.096958 2.770197 5.987083 6.856075 7.204110 5.918087 6.008286 6.204921 8.158092 8.273750 4.954472 4.819942 5.170895 6.922703 8.339400 8.218575 9.332756 8.124940 4.324101 6.565384 7.809337 7.937608 2.499403 0.000000 7.786792 6.013341 7.161913 7.391130 6.504257 6.286089 8.530629 4.655103 6.400100 6.888222 7.815474 8.687089 4.907433 3.452022 8.602236 4.089388 2.181129 2.691911 1.104225 7.047733 8.371341 7.500865 5.932999 6.082804 5.837457 8.904816 9.301435 6.806146 6.691208 6.090979 7.603545 8.154898 8.197173 9.743938 8.634874 3.767033 8.148861 9.385021 9.194730 4.782995 2.465443 0.000000 7.789562 5.489799 6.622834 7.197923 6.282275 5.374197 7.865139 4.317637 6.384856 6.998044 6.850163 7.747000 4.885136 3.015618 8.830588 4.397657 2.180878 3.161293 1.107627 6.355930 8.140833 7.161423 5.794880 4.953342 4.938675 8.379073 8.639585 6.661396 6.949731 6.425566 7.817972 7.006229 7.388984 8.780966 7.557005 3.043111 8.568572 9.524506 9.485853 5.259258 3.326899 1.782031 0.000000 7.308301 5.195012 6.571802 7.057399 5.550855 5.184197 7.753755 4.156578 6.412295 6.245464 6.627295 7.719293 4.901971 2.767693 8.315382 4.576629 2.183358 3.396218 1.105185 6.605517 8.110025 6.419270 4.816089 5.132555 4.506560 8.041688 8.657873 6.964873 6.857091 5.649278 6.878327 6.872151 6.907551 8.704872 7.783693 2.573251 8.064912 9.159081 8.793478 5.516589 3.705346 1.786639 1.780082 0.000000 C18H25N 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 0 230.19929999999988 AuxInfo=1/0/N:19,15,12,11,7,18,16,6,5,10,14,9,17,13,3,8,4,2,1/CRV:6.3,7.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s2;s4;s1s5;s6;s7s11;s8s9;s8;s1;s13;s14;s16s17;s17;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5491396 0.3322216 0.2487355 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= 13530 NPrTT= 67635 LenC2= 12633 LenP2D= 41355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.60D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -754.258726922487 -754.371522817997 -0.112795895511 -754.612180529248 -0.240657711251 -754.615157245867 -0.002976716619 -754.621811387361 -0.006654141494 -754.622456775427 -0.000645388066 -754.622501068334 -0.000044292907 -754.622505374621 -0.000004306288 -754.622782901574 -0.000277526953 -754.622783449792 -0.000000548217 -754.622783430152 0.000000019640 -754.622783929917 -0.000000499765 -754.622783937526 -0.000000007609 -754.622783937953 -0.000000000427 -754.622783938121 -0.000000000167 -754.622783938128 -0.000000000008 -754.622783938 16 7.505167799352e+02 -4.810186363780e+03 1.775642495255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209047. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.97D+02 8.65D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.10D+01 2.05D+00. 132 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.57D-01 3.53D-02. 132 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.81D-05 4.13D-04. 62 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.64D-09 3.42D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.90D-13 3.13D-08. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.07D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 595 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.808 2.649 194.532 2.890 13.927 147.915 368.181 5.173 334.358 5.154 45.971 268.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4791.700S 2017-04-12T23:38:12.000+02:00 -13.97600 -9.91675 -9.90590 -9.90544 -9.90374 -9.90316 -9.89939 -9.89788 -9.89097 -9.89034 -9.88863 -9.88776 -9.88712 -9.88546 -9.88290 -9.88273 -9.88272 -9.88071 -9.87471 -0.83347 -0.77634 -0.74782 -0.71174 -0.69938 -0.67869 -0.66234 -0.64547 -0.63441 -0.61040 -0.58278 -0.55867 -0.54791 -0.54003 -0.51393 -0.50956 -0.48422 -0.44656 -0.43411 -0.42353 -0.41685 -0.40943 -0.40459 -0.39473 -0.37847 -0.37617 -0.36510 -0.36272 -0.36212 -0.35745 -0.35186 -0.34661 -0.34398 -0.33320 -0.32378 -0.32214 -0.31942 -0.30784 -0.30412 -0.29238 -0.28841 -0.28363 -0.28088 -0.27920 -0.27296 -0.25193 -0.24480 -0.23643 -0.20754 -0.19650 -0.14856 -0.02806 -0.02021 0.07640 0.08212 0.08941 0.09957 0.10280 0.10585 0.10784 0.11428 0.11557 0.12363 0.12829 0.13271 0.13532 0.14297 0.14479 0.14879 0.15376 0.15727 0.15888 0.16159 0.16655 0.17123 0.17679 0.17798 0.18482 0.18831 0.19619 0.19983 0.20179 0.20522 0.20677 0.21237 0.22075 0.22093 0.22297 0.23272 0.23422 0.24298 0.24978 0.25379 0.25648 0.26290 0.26879 0.27267 0.27627 0.28588 0.29709 0.30018 0.30805 0.31495 0.31883 0.32217 0.33507 0.33692 0.35117 0.35591 0.35804 0.36646 0.37096 0.37762 0.37932 0.38491 0.38725 0.39208 0.40539 0.40785 0.41509 0.42465 0.43157 0.43873 0.44550 0.44781 0.45995 0.46963 0.47739 0.48561 0.48934 0.50635 0.50841 0.51772 0.52515 0.53779 0.54288 0.56232 0.57653 0.58820 0.60072 0.61074 0.62530 0.63419 0.64648 0.65037 0.66667 0.67929 0.70168 0.72650 0.74455 0.75586 0.77559 0.80304 0.82040 0.84141 0.85829 0.88107 0.89232 0.90046 0.91950 0.94553 0.95082 0.95903 0.98245 0.98824 0.99913 1.00107 1.01261 1.02619 1.04602 1.06052 1.06286 1.07680 1.08327 1.09079 1.09793 1.10251 1.12469 1.12684 1.12917 1.15250 1.15682 1.17759 1.18700 1.19073 1.20655 1.22550 1.24108 1.26097 1.27097 1.29322 1.29800 1.31592 1.36354 1.38437 1.44653 1.45625 1.47559 1.50028 1.52885 1.58336 1.64121 22.35606 22.52295 22.56212 22.58210 22.60276 22.60751 22.62738 22.64709 22.65329 22.66643 22.69576 22.70363 22.72088 22.73232 22.74200 22.75389 22.81138 22.83438 31.57055 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 N 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 -0.064456 0.228505 -0.114802 -0.185102 -0.504642 -0.489974 -0.471967 0.270439 -0.608021 -0.424372 -0.432207 -0.399137 0.296312 -0.550357 -0.636407 -0.402457 0.442163 -0.441113 -0.824419 0.211134 0.212843 0.217634 0.203370 0.211060 0.186243 0.233108 0.185217 0.228438 0.224813 0.210137 0.207261 0.195944 0.201806 0.199285 0.187464 0.230499 0.185763 0.219619 0.224112 0.229686 0.228576 0.221115 0.232160 0.224725 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 N C C C C C C C C C C C C C C C C C C -0.064456 0.228505 0.096332 0.027741 -0.083637 -0.092672 -0.053641 0.270439 -0.154770 -0.006974 -0.034457 -0.012388 0.296312 -0.319858 -0.006912 -0.172771 0.442163 -0.212537 -0.146419 0.00000 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