Gaussian 09 GINC-KIMIK2064 CBGUSER 000229677 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,11,12,8,9,17,16,15,14,13,10,6,5,7,4,3,2,1/E:(2,3)(4,5)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s7;s5;s5;s10;s13;s14;s15;s16;s17;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27581.inp" -scrdir="/scratch/" chk=000229677.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229677 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 6 7 4 6 8 9 5 19 11 12 20 21 22 10 23 24 25 26 27 28 29 13 30 31 32 33 34 35 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 1.4579 1.4305 1.4393 1.4368 1.5608 1.5555 1.534 1.5311 1.5503 1.1108 1.5347 1.5308 1.119 1.1043 1.1026 1.5282 1.1084 1.1017 1.0943 1.0956 1.0937 1.1026 1.0941 1.5341 1.1078 1.1083 1.1007 1.0937 1.0939 1.1 1.0961 1.0951 1.5323 1.1092 1.1098 1.5353 1.1069 1.1076 1.5345 1.1073 1.1074 1.535 1.1077 1.1066 1.5273 1.1076 1.1074 1.0958 1.0954 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 4 6 4 4 4 6 6 8 1 1 1 3 3 5 4 4 4 11 11 12 2 2 2 3 3 21 1 1 1 2 2 10 3 3 3 24 24 25 3 3 3 27 27 28 7 7 7 13 13 30 5 5 5 32 32 33 5 5 5 35 35 36 10 10 10 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 6 8 9 8 9 9 3 5 19 5 19 19 11 12 20 12 20 20 3 21 22 21 22 22 2 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 115.0607 113.4137 107.0443 111.2927 111.0418 107.3559 109.0778 110.8595 107.8111 102.1108 107.9618 117.4248 110.1927 110.644 109.6658 111.7709 108.0401 109.9277 108.1357 109.2106 111.415 102.1465 108.872 112.1256 112.2061 109.5859 109.0844 107.002 109.7394 106.7595 109.3539 114.7392 111.0136 112.376 111.3714 107.2591 106.8089 107.7432 112.012 109.4975 112.0975 107.505 107.7592 107.7745 111.8897 108.7891 108.6702 110.1694 110.13 107.0542 110.4267 111.3164 112.073 107.7304 107.2121 107.8853 111.6949 110.7636 111.9429 107.3256 107.7135 107.1642 111.7178 109.1055 109.102 110.6175 110.6101 105.4828 112.277 110.0237 109.6441 109.8465 109.0889 105.747 112.456 109.7914 109.1539 109.8968 109.6191 105.6971 111.5627 109.8029 109.9257 109.8854 109.9208 105.5706 111.7113 109.8288 109.889 109.6961 109.7078 105.8387 111.5712 111.2152 111.5403 107.4823 107.3339 107.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 7 7 7 6 6 6 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 1 2 2 2 23 23 23 7 7 7 30 30 30 31 31 31 10 10 10 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 5 19 2 10 23 3 21 22 1 10 23 1 5 19 1 5 19 1 5 19 2 21 22 2 21 22 2 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 20 11 12 20 11 12 20 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 50 -59.9156 175.7708 59.1155 59.9876 175.1294 -59.7953 57.2188 177.1029 -67.0515 -57.1342 -172.4322 62.8866 53.8371 168.3549 -63.762 170.8605 -74.6217 53.2615 -65.1252 49.3927 177.2758 -54.3149 -168.1085 68.0548 -173.9022 72.3042 -51.5325 65.9101 -47.8835 -171.7202 66.4862 -53.6363 -174.6338 -176.6803 63.1972 -57.8002 -57.6314 -177.7539 61.2487 176.0805 56.9162 -62.6396 58.3475 -60.8169 179.6274 -59.6589 -178.8232 61.621 -50.7794 -172.9523 66.8684 -168.4118 69.4153 -50.7641 63.9219 -58.251 -178.4304 54.4086 174.0232 -65.0478 177.6742 -62.7112 58.2178 -63.1795 56.4351 177.3641 -62.1906 178.2316 58.6937 175.7868 56.209 -63.3289 57.3008 -62.2769 178.1851 -56.538 65.4133 -178.3584 60.1513 -177.8974 -61.669 -178.5272 -56.5759 59.6525 179.7916 -57.5862 57.1812 58.6354 -178.7424 -63.975 -59.2303 63.3919 178.1593 179.9852 -57.3457 58.5534 58.2308 -179.1002 -63.201 -58.27 64.3991 -179.7018 73.0013 -49.6891 -165.1171 -49.7678 -172.4582 72.1138 -165.2496 72.06 -43.368 179.9085 -58.0171 57.7041 -57.4604 64.614 -179.6648 58.2915 -179.6342 -63.9129 -179.9141 58.134 -57.9054 58.0591 -63.8928 -179.9322 -57.7069 -179.6588 64.3018 60.1277 -179.8732 -59.9044 -177.844 -57.8449 62.1239 -61.9851 58.014 177.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 13260 LenP2D= 41249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.86D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00272 0.00303 0.00310 0.00317 0.00326 0.00333 0.00351 0.00365 0.00387 0.00405 0.00464 0.00662 0.01207 0.02078 0.03271 0.03335 0.03361 0.03407 0.03438 0.03477 0.03500 0.03582 0.03863 0.04393 0.04461 0.04751 0.04761 0.04776 0.04796 0.04807 0.04820 0.04998 0.05194 0.05292 0.05329 0.05475 0.05480 0.05491 0.05513 0.05564 0.05565 0.05582 0.05615 0.05661 0.05677 0.05748 0.06391 0.07118 0.08191 0.08390 0.08405 0.08536 0.08570 0.08583 0.08736 0.09834 0.10422 0.11752 0.12122 0.12252 0.12262 0.12271 0.12378 0.12389 0.12616 0.15074 0.15305 0.15511 0.15720 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16011 0.16032 0.16043 0.16459 0.16865 0.18622 0.19363 0.19802 0.21865 0.21893 0.21908 0.21933 0.22020 0.22596 0.24495 0.26291 0.28079 0.28769 0.28976 0.29004 0.29049 0.29082 0.29163 0.29263 0.29465 0.29597 0.30354 0.30840 0.31765 0.32248 0.32604 0.32657 0.32690 0.32744 0.32788 0.32831 0.32858 0.32859 0.32870 0.32875 0.32887 0.32925 0.32958 0.33046 0.33212 0.33378 0.33432 0.33599 0.33785 0.34034 0.34138 0.34143 0.34160 0.34191 0.34233 0.34311 0.34340 0.34363 0.34394 0.34419 0.36315 0.36620 0.38959 0.39090 0.42908 RFO step: Lambda=-5.20281642D-08. 1 2 3 0.00119650 0.00000263 0.00000000 0.00000085 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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2.92323 2.09820 2.09776 2.92125 2.09458 2.09899 2.91817 2.09660 2.09676 2.09115 2.08967 2.09116 1.97474 1.90372 1.86090 1.96392 1.94529 1.83008 1.91454 1.94323 1.89864 1.80296 1.88580 2.09139 1.87397 1.90246 1.90728 2.00520 1.85758 1.91110 1.88280 1.89568 1.98575 1.84011 1.90524 1.92282 1.90641 1.90127 1.92995 1.90342 1.89126 1.89949 1.88419 1.95575 1.96311 1.94735 1.91657 1.88443 1.87116 1.87764 1.92721 1.92679 1.94533 1.88855 1.87984 1.89446 1.99160 1.88235 1.87418 1.91955 1.92003 1.87175 1.93515 1.92847 1.93036 1.89680 1.89211 1.87949 1.96728 1.90752 1.94729 1.87307 1.88884 1.87624 1.95322 1.90201 1.89711 1.91436 1.92907 1.86578 1.99190 1.90915 1.89807 1.90377 1.90105 1.85496 1.99483 1.90639 1.90189 1.90638 1.89423 1.85497 1.97329 1.91931 1.90408 1.90152 1.90662 1.85527 1.97230 1.90462 1.90500 1.91220 1.91223 1.85370 1.93595 1.94789 1.93648 1.88190 1.87713 1.88170 -1.02401 3.01929 1.00516 1.08737 -3.10776 -0.97451 1.02718 3.13602 -1.10705 -1.04313 -3.13355 1.02307 0.91164 2.97756 -1.12512 2.90869 -1.30857 0.87193 -1.17726 0.88867 3.06917 -0.96262 -3.02447 1.17096 -3.04871 1.17262 -0.91513 1.14606 -0.91579 -3.00354 1.36114 -0.75961 -2.83986 -2.90633 1.25610 -0.82414 -0.83721 -2.95797 1.24498 3.08474 0.99711 -1.10974 1.02789 -1.05973 3.11660 -0.98983 -3.07746 1.09887 -1.07237 3.05515 0.95648 3.09673 0.94106 -1.15761 0.92982 -1.22585 2.95867 0.91653 3.02073 -1.18302 3.12690 -1.05209 1.02734 -1.09620 1.00800 3.08743 -1.23620 2.96585 0.89326 2.89335 0.81221 -1.26037 0.84132 -1.23982 2.97078 -1.01829 1.11992 3.13205 1.08853 -3.05645 -1.04432 -3.11218 -0.97398 1.03815 -3.10225 -0.98196 1.04548 1.06319 -3.09970 -1.07227 -0.99474 1.12555 -3.13020 3.10598 -1.03921 0.97976 0.99282 3.13082 -1.13340 -1.06010 1.07790 3.09687 1.14890 -0.99247 -3.01206 -0.99204 -3.13341 1.13019 -3.00971 1.13210 -0.88749 3.06632 -1.08724 0.94113 -1.07550 1.05413 3.08251 0.93988 3.06951 -1.18530 -3.14050 1.01066 -1.00816 1.00311 -1.12892 3.13546 -1.01675 3.13441 1.11559 1.04204 3.14093 -1.04325 -3.11337 -1.01448 1.08452 -1.08625 1.01264 3.11164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000009 0.007970 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.433947e-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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 6 7 4 6 8 9 5 19 11 12 20 21 22 10 23 24 25 26 27 28 29 13 30 31 32 33 34 35 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 1.4931 1.4564 1.4686 1.4634 1.5738 1.5636 1.5521 1.5461 1.5528 1.1192 1.5504 1.5473 1.1084 1.1034 1.1156 1.5262 1.1198 1.1004 1.1071 1.1076 1.1065 1.1035 1.105 1.5446 1.1075 1.1075 1.1018 1.1057 1.1081 1.1032 1.1056 1.1065 1.5458 1.107 1.1052 1.5485 1.1111 1.1103 1.5469 1.1103 1.1101 1.5459 1.1084 1.1107 1.5442 1.1095 1.1096 1.1066 1.1058 1.1066 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 4 6 4 4 4 6 6 8 1 1 1 3 3 5 4 4 4 11 11 12 2 2 2 3 3 21 1 1 1 2 2 10 3 3 3 24 24 25 3 3 3 27 27 28 7 7 7 13 13 30 5 5 5 32 32 33 5 5 5 35 35 36 10 10 10 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 6 8 9 8 9 9 3 5 19 5 19 19 11 12 20 12 20 20 3 21 22 21 22 22 2 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 113.1465 109.076 106.6208 112.527 111.455 104.8538 109.6946 111.3408 108.7822 103.3085 108.046 119.8253 107.3722 109.0013 109.2851 114.8838 106.4308 109.4944 107.8807 108.6146 113.7749 105.4294 109.1611 110.1659 109.2327 108.9372 110.5795 109.052 108.3597 108.8422 107.9508 112.0585 112.4741 111.5753 109.814 107.9737 107.2091 107.5785 110.4193 110.3968 111.463 108.2027 107.7055 108.5464 114.1113 107.8407 107.3982 109.9774 110.0096 107.242 110.8769 110.4871 110.6035 108.6788 108.4123 107.6879 112.7119 109.2946 111.5772 107.3208 108.22 107.4982 111.9107 108.9794 108.6948 109.6805 110.5331 106.8997 114.1254 109.3828 108.7566 109.0715 108.9287 106.282 114.287 109.2278 108.9757 109.2248 108.5362 106.2838 113.0625 109.9699 109.0912 108.9512 109.2415 106.2985 113.0038 109.1275 109.1489 109.5606 109.5625 106.2095 110.9211 111.6056 110.9538 107.8242 107.5522 107.8131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 7 7 7 6 6 6 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 1 2 2 2 23 23 23 7 7 7 30 30 30 31 31 31 10 10 10 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 5 19 2 10 23 3 21 22 1 10 23 1 5 19 1 5 19 1 5 19 2 21 22 2 21 22 2 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 20 11 12 20 11 12 20 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 -58.6668 172.9971 57.596 62.2947 -178.0596 -55.8352 58.8571 179.6794 -63.4284 -59.7626 -179.5344 58.6168 52.2353 170.6095 -64.4594 166.6565 -74.9693 49.9618 -67.4476 50.9266 175.8576 -55.1607 -173.292 67.0853 -174.6865 67.1822 -52.4405 65.6555 -52.4759 -172.0986 78.0031 -43.5095 -162.6974 -166.5057 71.9816 -47.2063 -47.9545 -169.4671 71.345 176.6872 57.0802 -63.6388 58.841 -60.766 178.515 -56.7648 -176.3718 62.9092 -61.4275 175.0656 54.8248 177.4425 53.9357 -66.3051 53.289 -70.2178 169.5414 52.4974 173.0553 -67.8029 179.1365 -60.3055 58.8363 -62.8287 57.7293 176.8711 -70.8499 169.909 51.1567 165.7549 46.5137 -72.2386 48.1789 -71.0623 170.1854 -58.4318 64.0656 179.3531 62.2842 -175.2184 -59.9309 -178.3982 -55.9008 59.3867 -177.8172 -56.3376 59.8243 60.8609 -177.6595 -61.4975 -57.0454 64.4341 -179.4039 178.0512 -59.4629 56.2175 56.9764 179.4624 -64.8572 -60.6457 61.8403 177.5207 65.9043 -56.7776 -172.4964 -56.7516 -179.4335 64.8477 -172.3568 64.9613 -50.7575 175.7901 -62.1865 54.0286 -61.5263 60.4971 176.7122 53.9494 175.9728 -67.8121 -179.9094 57.9347 -57.7358 57.498 -64.6579 179.6716 -58.2324 179.6117 63.9412 59.6945 179.9507 -59.7851 -178.3927 -58.1365 62.1278 -62.2471 58.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 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4.241114 5.482447 3.080050 2.996418 2.220155 4.627663 5.388811 2.866970 3.189321 6.632260 3.501080 1.103151 6.824720 8.293295 8.892621 8.500545 9.525944 9.517366 3.504142 2.475535 5.141204 4.993739 5.637495 2.077401 3.299429 3.772677 3.879963 3.945878 2.443257 6.893773 7.488454 4.369850 3.726638 3.838527 0.000000 4.567345 6.388688 4.299791 3.542920 2.178769 5.765317 5.891144 4.302377 4.556256 6.968504 2.651546 1.105627 7.224222 8.567658 9.211366 8.649490 9.709793 9.534055 3.860722 2.572422 6.489543 5.998287 6.046084 3.680560 4.413462 5.331398 5.432032 5.042236 3.832893 6.949961 7.923800 3.695974 2.442281 2.930658 1.779213 0.000000 4.195680 5.618121 3.433045 2.832783 2.208578 4.738054 5.233583 3.051031 4.224511 6.547867 2.895878 1.106542 7.109706 8.552099 9.407964 9.132589 10.334339 10.408539 2.742465 3.101462 5.471006 4.715252 5.136274 2.626872 2.839143 4.103757 4.995466 4.907929 3.830728 6.616659 7.344426 3.882643 3.293929 2.696551 1.790170 1.783971 0.000000 3.288825 2.636082 4.462215 4.491714 5.367155 3.958781 2.794891 5.968985 4.171516 2.173383 5.912173 6.722100 1.106995 2.183482 2.826376 3.557577 4.792493 5.854103 5.180199 4.956278 4.288030 4.742277 3.835036 6.601921 6.490609 6.227302 4.580128 3.194301 4.958691 3.093377 2.540372 5.251137 6.646899 6.590414 6.784633 7.443780 7.252592 0.000000 2.618204 3.392017 4.512502 3.993097 4.438052 4.513051 2.816551 6.056227 4.262301 2.168374 4.672626 5.916075 1.105223 2.193075 2.867175 2.899616 4.342472 5.067623 4.742530 3.935416 5.145629 5.218010 3.835199 6.511068 6.503792 6.600409 5.014961 3.281553 4.738139 2.515048 3.089721 3.894688 5.253563 5.477798 6.168401 6.439385 6.553359 1.777155 0.000000 4.569113 4.996279 6.724922 6.061856 6.581501 6.362950 4.237426 8.239985 6.701307 2.798380 6.377958 8.123005 2.182721 1.111135 2.180987 2.821053 4.239046 5.272020 6.515899 6.239724 6.993838 6.826996 4.922809 8.825238 8.508131 8.749025 7.380606 5.735623 7.256352 2.598017 3.120219 5.358900 6.928199 7.004879 8.533432 8.582172 8.636533 3.098742 2.538943 0.000000 4.957177 4.487419 6.667916 6.374066 7.220026 5.953140 4.186233 8.150181 6.633549 2.762274 7.310640 8.707103 2.173973 1.110319 2.178524 3.535960 4.749507 6.077460 6.806075 6.916931 6.364580 6.433414 4.877782 8.870583 8.465872 8.446318 7.084334 5.680785 7.395016 3.119429 2.526411 6.388220 8.017183 7.874811 8.972438 9.341573 9.152000 2.537554 3.097943 1.777417 0.000000 5.599203 5.211215 6.904846 6.879007 7.457444 6.510410 5.281267 8.413460 6.291659 4.243485 7.842557 8.831599 2.819675 2.182412 1.110315 2.181001 2.835651 4.266581 7.641733 6.812167 6.697473 7.325502 6.278940 8.928293 9.019384 8.637575 6.593953 5.210281 6.889071 4.799937 4.423479 7.066487 8.357156 8.658472 8.860142 9.383533 9.514962 2.595520 3.184675 3.096645 2.538217 0.000000 6.404792 6.330193 8.131083 7.825269 8.319479 7.722787 6.065268 9.674045 7.695098 4.733879 8.392178 9.790380 3.533706 2.178978 1.110104 2.171872 2.765078 4.214460 8.475267 7.733849 8.061450 8.400333 6.932002 10.210252 10.156557 10.004991 8.134310 6.611555 8.248238 4.939340 4.842661 7.468327 8.846048 9.165009 9.982108 10.250038 10.446447 3.797252 3.893496 2.536124 2.441568 1.776609 0.000000 4.740550 5.426087 6.314649 5.939310 6.005986 6.486625 5.097778 7.818574 5.589852 4.334356 6.237159 7.347451 2.903898 2.875904 2.189210 1.108421 2.175137 2.795482 6.831259 5.184223 6.919743 7.336661 6.138602 8.083267 8.434914 8.305956 6.195842 4.522696 5.822114 4.568704 5.061805 5.520223 6.488572 7.209933 7.460246 7.660927 8.186984 3.163328 2.305592 3.201623 3.898442 2.521425 3.093789 0.000000 5.567106 6.426871 7.555169 6.916703 6.953902 7.621618 5.805593 9.080610 7.070932 4.712967 6.809029 8.388339 3.515715 2.800185 2.179574 1.110730 2.180622 2.806737 7.647799 6.263761 8.177883 8.320158 6.698161 9.403566 9.551003 9.646513 7.764054 6.026083 7.321759 4.598039 5.338632 5.912587 7.007010 7.699294 8.686523 8.615356 9.159021 4.145506 3.121845 2.563863 3.777019 3.094724 2.548861 1.775766 0.000000 7.074727 7.217861 8.304930 8.221939 8.362494 8.317386 7.213744 9.767414 7.347103 6.337947 8.729133 9.604890 4.804149 4.275482 2.804908 2.178208 1.109473 2.182386 9.151608 7.468065 8.493342 9.253017 8.283611 10.027292 10.504471 10.065338 7.665058 6.279068 7.608934 6.713239 6.781090 8.047235 8.942317 9.715966 9.549845 9.925965 10.485873 4.692093 4.594262 4.786615 4.933574 2.606247 3.069794 2.531236 3.094286 0.000000 7.655355 8.002427 9.285204 8.954997 9.066680 9.233985 7.734606 10.805985 8.529094 6.608150 9.145678 10.421449 5.201697 4.231595 2.803715 2.178549 1.109558 2.182474 9.778433 8.252513 9.550644 10.055293 8.711242 11.119743 11.422350 11.199643 8.981544 7.436364 8.808764 6.738187 6.997304 8.321035 9.323058 10.084364 10.534200 10.677441 11.260757 5.408329 5.055736 4.391502 4.846876 3.170686 2.528409 3.089866 2.532235 1.774636 0.000000 7.499628 8.538467 9.207889 8.633772 8.306356 9.561383 8.032107 10.647465 8.413784 7.152965 8.210122 9.528670 5.855904 5.319064 4.282385 2.842201 2.197632 1.106592 9.500855 7.412073 10.034899 10.378724 8.984198 10.745109 11.247572 11.227958 9.052608 7.421432 8.387643 7.068645 7.860724 7.499122 8.093809 9.221736 9.710502 9.529459 10.462450 6.265524 5.237310 5.180643 6.259385 4.828441 4.451938 3.155443 2.619039 3.108322 2.548583 0.000000 8.448699 9.150576 9.826827 9.513516 9.260185 10.141991 8.909850 11.236857 8.818262 8.084503 9.413763 10.396537 6.631260 6.112601 4.779664 3.540950 2.205679 1.105811 10.469936 8.278146 10.439734 11.065404 9.946969 11.307614 11.963160 11.684726 9.272971 7.822827 8.798725 8.209248 8.708549 8.785041 9.332504 10.466578 10.401973 10.454067 11.378593 6.764787 6.111933 6.252324 6.941136 4.963628 4.892487 3.813238 3.822762 2.531969 2.531238 1.787875 0.000000 6.904244 7.805068 8.213878 7.868039 7.528550 8.675574 7.530660 9.586784 7.206716 6.904458 7.742669 8.624251 5.505394 5.355784 4.284342 2.843414 2.198054 1.106602 8.852402 6.523715 9.029647 9.600440 8.569601 9.604638 10.310114 10.091263 7.741114 6.255396 7.110458 7.046687 7.669441 7.194433 7.651528 8.817028 8.627626 8.675692 9.620185 5.656559 4.792532 5.523174 6.328513 4.476799 4.782978 2.609182 3.170361 2.548221 3.108690 1.785414 1.787757 0.000000 0.5376991 0.1726412 0.1551565 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= 239 239 239 239 239 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 13040 LenP2D= 40291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.89D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.757888152008 -777.910846066431 -0.152957914423 -778.260656198987 -0.349810132556 -778.263545449314 -0.002889250327 -778.268780429519 -0.005234980205 -778.268920267481 -0.000139837962 -778.268928813944 -0.000008546463 -778.269286009632 -0.000357195688 -778.269288361790 -0.000002352158 -778.269288031464 0.000000330326 -778.269288711963 -0.000000680499 -778.269288719978 -0.000000008015 -778.269288720385 -0.000000000407 -778.269288720407 -0.000000000022 -778.269288720455 -0.000000000048 -778.269288720 15 7.748169363415e+02 -4.764767610785e+03 1.734738081936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200186 IEndB= 200186 NGot= 402653184 MDV= 402529419 LenX= 402529419 LenY= 402469442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68739624e-01 7.75923042e-02 2.31116220e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010979031 0.005216145 -0.011082775 -0.016134089 -0.018269344 0.005356706 0.010123624 -0.003686548 0.002567964 -0.006867284 0.007584011 0.002493879 0.002297669 0.000327225 0.002402889 -0.001232902 0.001016752 0.006436979 -0.009205939 -0.000767104 0.001142313 0.002503198 0.005892536 0.004281193 -0.009970257 0.000073561 -0.003372820 0.003684961 -0.004069551 -0.005627016 -0.010268367 -0.001730951 -0.001895949 0.001198693 0.006612076 0.007093058 0.002388204 0.003786387 0.002591038 -0.001057271 -0.005738030 0.002385815 -0.002643290 -0.002830078 -0.003986758 -0.000786511 -0.001565457 0.004267851 0.000251352 0.000933337 -0.000029028 -0.003307230 0.003689691 0.002841966 0.005991984 0.000214584 -0.000209330 0.004794942 -0.003849936 -0.005207211 0.007231579 0.003070556 0.001909180 0.008855006 0.000043558 -0.002532816 0.003580148 -0.003046291 -0.004721278 0.001326157 -0.004874689 0.003900667 0.005336116 -0.003448132 -0.005650285 -0.000191247 -0.004749667 0.006235908 0.002678020 -0.003740373 0.006776088 -0.001308834 0.000459613 0.000425706 0.001913187 0.006356313 0.001310190 0.000860761 0.000328527 0.000214628 0.001083482 0.000596690 0.000340771 -0.000385153 0.000394296 -0.000132749 0.000560719 0.008404270 -0.000033958 0.007521500 -0.002509226 -0.004560465 0.000447711 0.005535912 -0.002514406 -0.001356986 0.006076855 -0.001937987 0.004971466 -0.003952172 -0.004550755 -0.001631526 -0.001549446 -0.001968636 -0.000609928 -0.002926974 -0.001994251 -0.000480940 0.001626197 -0.001831731 0.001507340 -0.002167125 0.000222494 0.001410549 0.000175289 0.001281661 -0.002374694 0.001350431 -0.000546211 -0.000245736 0.001028003 0.001629472 -0.001938366 -0.000467161 -0.001893587 0.001225066 -0.000623786 0.000678264 -0.000664462 -0.001090988 -0.001109116 -0.001801708 0.000628088 -0.006663064 -0.004673247 0.004061309 0.004020760 0.006371566 0.002170817 0.001244742 0.018269344 0.004439221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.282931668228 -778.282949022474 -0.000017354247 -778.282948936294 0.000000086181 -778.282949071018 -0.000000134724 -778.282949075279 -0.000000004261 -778.282949075904 -0.000000000624 -778.282949075909 -0.000000000005 -778.282949076 7 7.740792293045e+02 -4.696432732452e+03 1.701023367271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200186 IEndB= 200186 NGot= 402653184 MDV= 402529419 LenX= 402529419 LenY= 402469442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.759151 -18.757366 -9.984628 -9.947279 -9.939155 -9.917045 -9.901222 -9.888738 -9.886488 -9.883360 -9.880393 -9.877660 -9.877380 -9.876793 -9.875887 -9.873061 -9.872496 -9.872419 -0.964090 -0.899883 -0.753887 -0.718945 -0.709372 -0.697439 -0.665611 -0.626885 -0.618513 -0.607660 -0.602197 -0.594782 -0.563836 -0.529282 -0.513712 -0.501929 -0.493972 -0.480051 -0.449604 -0.432435 -0.419202 -0.409813 -0.406237 -0.395421 -0.389386 -0.379417 -0.373801 -0.367646 -0.365128 -0.356719 -0.351233 -0.343309 -0.342232 -0.331286 -0.330163 -0.327774 -0.319000 -0.315927 -0.314918 -0.298413 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0.89993 0.88968 0.04939 0.07840 0.05789 1.17433 0.81409 0.72492 0.57245 0.88779 0.84795 0.87602 0.07622 0.08596 0.05275 1.17445 0.81400 0.74191 0.63951 0.73693 0.89875 0.93971 0.09096 0.12223 0.23968 1.17459 0.81394 0.76039 0.53817 0.96375 0.73614 0.77323 0.09950 0.05733 0.06230 1.17424 0.81426 0.72202 0.72544 0.86553 0.92894 0.91464 0.14074 0.23788 0.23607 1.17423 0.81425 0.72216 0.71772 0.92027 0.90398 0.88648 0.21461 0.19872 0.18565 1.17426 0.81412 0.72398 0.65239 0.85109 0.91694 0.90704 0.04217 0.17936 0.17669 1.17426 0.81428 0.72422 0.70213 0.92837 0.91718 0.85673 0.24342 0.23103 0.13754 1.17425 0.81431 0.72376 0.70502 0.88018 0.90732 0.91710 0.16094 0.20815 0.22359 1.17427 0.81427 0.72361 0.61361 0.85017 0.91447 0.89953 0.04451 0.18778 0.15910 1.17431 0.81421 0.72231 0.63274 0.85881 0.90117 0.88926 0.05953 0.16776 0.16202 1.17431 0.81421 0.72292 0.63084 0.88962 0.86185 0.89725 0.13809 0.08612 0.16913 1.17431 0.81427 0.72593 0.60427 0.88623 0.86619 0.89858 0.14398 0.07153 0.17011 1.17431 0.81428 0.72431 0.60841 0.88590 0.85986 0.90284 0.14646 0.05525 0.17610 1.17427 0.81436 0.72487 0.68466 0.91535 0.86789 0.91485 0.23008 0.14000 0.23075 0.51430 0.30398 0.51516 0.25719 0.51663 0.25215 0.51353 0.29968 0.51703 0.28880 0.51412 0.25175 0.51056 0.27748 0.51014 0.27505 0.51065 0.28803 0.50742 0.23733 0.51277 0.27456 0.51112 0.28830 0.51053 0.28853 0.50872 0.23492 0.51173 0.27871 0.51057 0.29404 0.51506 0.27440 0.51070 0.27307 0.51107 0.28040 0.51184 0.27555 0.51397 0.26019 0.51356 0.30326 0.51468 0.29336 0.51328 0.29727 0.51447 0.29526 0.51502 0.28217 0.51329 0.30479 0.51403 0.29212 0.51410 0.29586 0.51097 0.28021 0.51156 0.27490 0.51083 0.27988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285857 -0.237591 0.323097 -0.025515 -0.112473 -0.398114 0.020660 -0.759749 -0.738080 -0.438059 -0.729161 -0.714625 -0.381315 -0.382118 -0.384335 -0.355411 -0.347729 -0.697076 0.181722 0.227645 0.231230 0.186794 0.194172 0.234135 0.211958 0.214803 0.201325 0.255246 0.212679 0.200585 0.200940 0.256364 0.209563 0.195384 0.210545 0.216225 0.208536 0.212609 0.225844 0.183181 0.191959 0.189446 0.190272 0.202803 0.181922 0.193854 0.190048 0.208828 0.213541 0.209293 0.00000 8.29886381e-01 6.62731561e-02 -7.05932335e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1094 0.1684 -0.1794 2.1237 -108.0152 -116.5504 -114.2553 -0.6329 1.7386 2.3651 4.9251 -3.6101 -1.3150 -0.6329 1.7386 2.3651 34.1235 -20.2962 -1.8763 11.5580 -21.1733 -3.0325 6.6889 -14.3324 -8.6546 -0.3366 -7602.8200 -1947.9305 -1031.7011 51.2274 -17.7445 105.4736 36.2230 -2.9564 20.5024 -1597.6711 -1419.7216 -489.0915 5.9941 -5.8887 4.7761 0 -778.2829491 7.494E-9 1.307E-5 3.6617138,-2.6840481,-0.9776657,-0.4705489,1.2925988,1.7583715 C01 [X(C16H32O2)] 0.8298864 0.0662732 -0.0705932 @ 0.000018806 -0.000024985 0.000025705 -0.000001860 0.000009363 -0.000004123 -0.000006487 0.000020822 -0.000040338 -0.000022344 0.000034734 0.000026487 0.000035626 -0.000067026 0.000036239 -0.000023130 -0.000008780 -0.000005397 0.000011013 0.000038561 -0.000004091 -0.000018613 0.000001116 -0.000000324 0.000004169 -0.000019670 0.000006515 -0.000009408 0.000031419 -0.000014525 -0.000015693 0.000013815 -0.000006069 -0.000002539 0.000013264 0.000027035 0.000032985 -0.000001155 0.000003963 -0.000017457 -0.000005170 -0.000037316 -0.000004846 0.000003344 0.000013002 -0.000002439 0.000006811 -0.000000613 0.000000440 0.000002629 -0.000001573 -0.000003291 0.000000959 0.000002035 0.000010412 -0.000007449 -0.000006326 -0.000013209 0.000003331 0.000004176 -0.000002521 -0.000010623 -0.000003792 0.000006138 0.000000901 -0.000000983 0.000001490 0.000004098 -0.000014550 0.000009048 -0.000002552 -0.000007625 -0.000002086 0.000009125 0.000005120 -0.000006070 -0.000000638 -0.000000278 -0.000002961 0.000001883 -0.000003100 0.000004738 -0.000001287 -0.000000485 0.000000945 -0.000005443 -0.000006305 0.000003079 -0.000007978 0.000009405 0.000008639 -0.000011998 0.000004320 0.000003327 -0.000001059 0.000005371 0.000004699 -0.000003929 -0.000004481 -0.000005284 0.000002689 0.000004341 -0.000003497 -0.000002042 0.000000545 -0.000002050 -0.000004688 0.000012129 0.000003164 -0.000007687 -0.000003613 0.000009053 0.000002283 0.000000000 -0.000009394 -0.000007287 -0.000008538 0.000000109 -0.000004758 -0.000004259 0.000008244 0.000014452 -0.000003915 -0.000003045 -0.000009751 0.000000008 0.000010153 0.000010454 -0.000000769 -0.000011361 -0.000006409 -0.000000441 0.000001290 0.000007032 -0.000000790 -0.000002130 -0.000003813 -0.000003772 0.000002309 0.000001808 -0.000002168 0.000001120 0.000002364 0.000006824 0.000006235 -0.000004318 -0.000001132 -0.000005519 -0.000006762 -0.000001530 224.1699999999999 AuxInfo=1/0/N:18,11,12,8,9,17,16,15,14,13,10,6,5,7,4,3,2,1/E:(2,3)(4,5)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s7;s5;s5;s10;s13;s14;s15;s16;s17;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229677 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,11,12,8,9,17,16,15,14,13,10,6,5,7,4,3,2,1/E:(2,3)(4,5)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s7;s5;s5;s10;s13;s14;s15;s16;s17;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11350.inp" -scrdir="/scratch/" chk=000229677-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 000229677 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000348 0.000066 0.080118 0.024498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.733618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.0471935681 244 560 244 72 72 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 50 50 50 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 0 224.1699999999999 AuxInfo=1/0/N:18,11,12,8,9,17,16,15,14,13,10,6,5,7,4,3,2,1/E:(2,3)(4,5)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s7;s5;s5;s10;s13;s14;s15;s16;s17;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400189 0.000000 2.493865 2.540256 0.000000 1.493133 2.924860 1.573768 0.000000 2.389188 4.336204 2.705359 1.552842 0.000000 2.812070 1.468552 1.563595 2.515809 3.980585 0.000000 1.456412 1.463372 2.924907 2.461745 3.737032 2.388056 0.000000 3.875033 3.820022 1.552126 2.599524 3.393594 2.469457 4.262333 0.000000 3.061582 3.078459 1.546123 2.578227 3.149479 2.542589 3.655996 2.558560 0.000000 2.429346 2.431772 4.325993 3.792708 4.799346 3.735964 1.526241 5.744161 4.738187 0.000000 2.831989 5.122935 4.013277 2.530851 1.550372 5.019001 4.118949 4.705813 4.592191 4.907079 0.000000 3.825680 5.425833 3.240050 2.612933 1.547285 4.702343 5.048838 3.218727 3.663139 6.252530 2.529590 0.000000 2.963376 3.000959 4.722287 4.370015 5.121111 4.343604 2.577106 6.257586 4.620809 1.544645 5.381970 6.590287 0.000000 4.398444 4.392122 6.266465 5.854247 6.510115 5.804077 3.940215 7.797876 6.115733 2.560767 6.569611 8.015176 1.545824 0.000000 5.416483 5.408325 7.078406 6.802183 7.283784 6.754467 5.171877 8.623229 6.601058 3.961022 7.451715 8.733113 2.596925 1.548457 0.000000 5.482775 6.020102 7.203296 6.790404 6.938650 7.213934 5.645746 8.734634 6.567167 4.624895 7.039678 8.335156 3.207346 2.600193 1.546893 0.000000 6.883899 7.320013 8.399612 8.106970 8.155741 8.463875 7.091737 9.896747 7.564792 6.117877 8.329673 9.460395 4.645372 3.974879 2.579935 1.545861 0.000000 7.398926 8.197802 8.887000 8.497062 8.261462 9.202631 7.876835 10.320984 7.964379 7.053405 8.369611 9.452865 5.635010 5.175877 3.960304 2.576842 1.544232 0.000000 2.125441 3.286498 2.186607 1.119228 2.189914 2.748214 2.686603 2.736625 3.520777 4.078424 2.703951 2.946334 4.978647 6.398719 7.508417 7.603888 8.990074 9.428398 0.000000 2.519144 4.421032 2.974099 2.147889 1.108358 4.258593 3.933583 3.888831 2.854615 4.786132 2.165020 2.171951 4.763094 6.107641 6.674380 6.181727 7.291078 7.312745 3.072290 0.000000 3.797408 2.058271 2.202724 3.490207 4.849902 1.103440 3.317461 2.757323 2.726089 4.488084 6.015790 5.414956 4.899735 6.298959 7.108172 7.641458 8.776770 9.567323 3.782191 5.013521 0.000000 3.236409 2.115843 2.199704 2.795894 4.308428 1.115634 2.658821 2.618750 3.504171 4.058281 5.154064 4.926487 4.981444 6.377163 7.485432 8.008693 9.333948 10.092401 2.558391 4.826330 1.805890 0.000000 2.098206 2.098922 3.250869 2.667716 4.010152 2.599656 1.119794 4.292600 4.335862 2.206139 4.208955 5.183975 3.554591 4.764267 6.113900 6.635905 8.116650 8.896893 2.402554 4.478089 3.593010 2.372889 0.000000 4.396970 4.707826 2.219435 3.027718 3.310149 3.455582 5.053254 1.100438 2.752259 6.491681 4.697695 2.696570 6.867842 8.412238 9.129103 9.069107 10.153233 10.423371 3.295068 3.729633 3.698477 3.698924 5.161745 0.000000 4.083027 4.151241 2.213264 2.750820 3.589334 2.819827 4.374808 1.107103 3.522657 5.900221 4.635530 3.358456 6.653648 8.165712 9.139816 9.302184 10.555653 11.002410 2.423343 4.338068 3.284661 2.513220 4.121009 1.785645 0.000000 4.634506 4.012109 2.191215 3.534847 4.441426 2.579084 4.773679 1.107627 2.898451 6.212790 5.780240 4.269538 6.678029 8.194505 8.970921 9.198254 10.302448 10.812726 3.671156 4.823579 2.410699 2.749005 4.822516 1.777367 1.786954 0.000000 4.024323 3.442092 2.192847 3.541531 4.204641 2.776681 4.355668 2.785160 1.106499 5.405026 5.672968 4.525060 5.230357 6.672886 7.064389 7.140135 8.026625 8.494524 4.358597 3.930250 2.499342 3.758660 5.005168 2.999521 3.844014 2.688796 0.000000 2.707494 2.755393 2.190318 2.801847 3.374988 2.791023 3.248962 3.517432 1.103508 4.037344 4.619820 4.248242 3.663898 5.110410 5.513779 5.481959 6.486244 6.954965 3.831201 2.859376 3.050348 3.836954 4.147234 3.801352 4.372799 3.864784 1.790230 0.000000 3.538764 4.090971 2.204966 2.871662 2.870579 3.519816 4.440757 2.849602 1.105028 5.493349 4.375261 3.087416 5.297088 6.756887 7.139034 6.873917 7.785471 7.972216 3.850374 2.423512 3.756195 4.367930 5.088653 2.603437 3.809270 3.346814 1.785817 1.792913 0.000000 2.686491 3.377370 4.931085 4.064927 4.858062 4.523461 2.142838 6.293554 5.445082 1.107520 4.610160 6.351894 2.186657 2.817062 4.273734 4.772746 6.314228 7.141588 4.215455 4.921905 5.392757 4.697995 2.487563 6.981104 6.325060 6.892756 6.232425 4.781492 6.068572 0.000000 3.370977 2.645221 4.922205 4.588795 5.751816 4.003494 2.137002 6.247335 5.412191 1.107491 5.888041 7.144120 2.187048 2.787162 4.233269 5.195139 6.629182 7.722118 4.732038 5.803485 4.613793 4.191951 2.503173 7.105159 6.346541 6.573717 5.925963 4.756951 6.280822 1.783329 0.000000 2.410909 4.783725 4.249159 2.720682 2.198868 4.993692 3.592260 5.212125 4.784805 4.098097 1.101779 3.498342 4.576449 5.641561 6.581194 6.220247 7.577432 7.709118 2.937098 2.528670 6.026752 5.162472 3.757261 5.376448 5.173376 6.222151 5.876919 4.572885 4.746148 3.664081 5.102058 0.000000 3.775376 6.105160 4.872861 3.498408 2.196881 6.004332 5.126461 5.487376 5.234299 5.792626 1.105731 2.779262 6.090052 7.184128 7.921794 7.307125 8.487426 8.325780 3.758383 2.491315 6.954641 6.203162 5.288905 5.292952 5.477973 6.571614 6.313756 5.250458 4.815727 5.439242 6.819387 1.793569 0.000000 3.361889 5.458357 4.319416 2.844910 2.200159 5.213476 4.424039 4.756755 5.189559 5.322778 1.108118 2.769974 6.051250 7.236889 8.256184 7.962956 9.308906 9.409154 2.562239 3.094302 6.244469 5.111451 4.226405 4.805161 4.428897 5.840804 6.214897 5.350916 5.044060 4.962579 6.192392 1.792510 1.787490 0.000000 4.241114 5.482447 3.080050 2.996417 2.220154 4.627662 5.388811 2.866971 3.189321 6.632260 3.501080 1.103151 6.824720 8.293295 8.892621 8.500544 9.525943 9.517365 3.504141 2.475535 5.141204 4.993739 5.637495 2.077402 3.299430 3.772678 3.879964 3.945878 2.443257 6.893773 7.488454 4.369850 3.726637 3.838527 0.000000 4.567345 6.388688 4.299791 3.542921 2.178769 5.765317 5.891144 4.302378 4.556257 6.968505 2.651547 1.105627 7.224222 8.567658 9.211365 8.649490 9.709792 9.534055 3.860723 2.572423 6.489543 5.998287 6.046084 3.680560 4.413463 5.331398 5.432033 5.042236 3.832893 6.949962 7.923801 3.695975 2.442282 2.930658 1.779213 0.000000 4.195679 5.618121 3.433045 2.832783 2.208578 4.738054 5.233583 3.051032 4.224511 6.547867 2.895878 1.106541 7.109706 8.552099 9.407964 9.132589 10.334339 10.408539 2.742465 3.101462 5.471006 4.715252 5.136274 2.626872 2.839144 4.103757 4.995466 4.907929 3.830728 6.616659 7.344426 3.882643 3.293928 2.696551 1.790170 1.783971 0.000000 3.288826 2.636083 4.462216 4.491714 5.367156 3.958782 2.794891 5.968986 4.171517 2.173382 5.912173 6.722100 1.106995 2.183482 2.826375 3.557577 4.792493 5.854103 5.180199 4.956278 4.288031 4.742277 3.835035 6.601921 6.490610 6.227303 4.580129 3.194301 4.958691 3.093376 2.540372 5.251137 6.646899 6.590414 6.784633 7.443781 7.252592 0.000000 2.618204 3.392018 4.512503 3.993097 4.438053 4.513051 2.816552 6.056228 4.262301 2.168374 4.672625 5.916075 1.105224 2.193076 2.867174 2.899615 4.342471 5.067622 4.742531 3.935416 5.145630 5.218010 3.835199 6.511068 6.503793 6.600409 5.014961 3.281553 4.738139 2.515048 3.089722 3.894689 5.253564 5.477799 6.168401 6.439386 6.553359 1.777155 0.000000 4.569114 4.996280 6.724922 6.061857 6.581502 6.362951 4.237427 8.239986 6.701307 2.798380 6.377959 8.123005 2.182720 1.111134 2.180987 2.821054 4.239046 5.272020 6.515900 6.239724 6.993839 6.826996 4.922809 8.825238 8.508132 8.749025 7.380606 5.735623 7.256352 2.598018 3.120218 5.358901 6.928199 7.004880 8.533432 8.582173 8.636534 3.098742 2.538943 0.000000 4.957177 4.487419 6.667916 6.374065 7.220026 5.953140 4.186234 8.150181 6.633549 2.762274 7.310639 8.707103 2.173973 1.110319 2.178524 3.535960 4.749507 6.077461 6.806075 6.916930 6.364580 6.433413 4.877782 8.870582 8.465872 8.446318 7.084334 5.680785 7.395016 3.119429 2.526410 6.388220 8.017183 7.874811 8.972438 9.341574 9.151999 2.537553 3.097943 1.777416 0.000000 5.599203 5.211216 6.904847 6.879007 7.457445 6.510410 5.281268 8.413461 6.291659 4.243485 7.842557 8.831599 2.819675 2.182412 1.110315 2.181001 2.835651 4.266582 7.641734 6.812167 6.697474 7.325502 6.278939 8.928293 9.019385 8.637575 6.593953 5.210282 6.889072 4.799937 4.423479 7.066488 8.357157 8.658473 8.860142 9.383533 9.514962 2.595520 3.184676 3.096645 2.538216 0.000000 6.404793 6.330194 8.131084 7.825269 8.319480 7.722787 6.065269 9.674046 7.695098 4.733879 8.392178 9.790380 3.533706 2.178978 1.110105 2.171872 2.765078 4.214459 8.475267 7.733849 8.061451 8.400333 6.932002 10.210252 10.156557 10.004992 8.134311 6.611555 8.248238 4.939341 4.842661 7.468328 8.846048 9.165009 9.982108 10.250039 10.446447 3.797252 3.893496 2.536124 2.441568 1.776609 0.000000 4.740549 5.426087 6.314649 5.939310 6.005986 6.486625 5.097779 7.818574 5.589852 4.334356 6.237158 7.347450 2.903898 2.875904 2.189210 1.108420 2.175137 2.795482 6.831259 5.184222 6.919743 7.336660 6.138601 8.083267 8.434914 8.305956 6.195841 4.522696 5.822113 4.568704 5.061805 5.520223 6.488572 7.209933 7.460245 7.660926 8.186983 3.163328 2.305591 3.201623 3.898442 2.521426 3.093789 0.000000 5.567106 6.426871 7.555169 6.916703 6.953902 7.621617 5.805593 9.080610 7.070931 4.712967 6.809029 8.388338 3.515715 2.800186 2.179573 1.110730 2.180621 2.806737 7.647799 6.263761 8.177883 8.320158 6.698161 9.403566 9.551003 9.646513 7.764054 6.026083 7.321758 4.598039 5.338631 5.912587 7.007010 7.699294 8.686522 8.615356 9.159021 4.145506 3.121844 2.563863 3.777019 3.094724 2.548860 1.775765 0.000000 7.074728 7.217861 8.304930 8.221939 8.362495 8.317386 7.213744 9.767414 7.347103 6.337947 8.729133 9.604890 4.804149 4.275482 2.804908 2.178207 1.109473 2.182386 9.151608 7.468064 8.493342 9.253016 8.283610 10.027292 10.504471 10.065339 7.665058 6.279068 7.608933 6.713239 6.781089 8.047235 8.942317 9.715966 9.549845 9.925965 10.485873 4.692093 4.594262 4.786615 4.933574 2.606247 3.069793 2.531236 3.094285 0.000000 7.655356 8.002428 9.285205 8.954997 9.066681 9.233986 7.734607 10.805986 8.529094 6.608150 9.145678 10.421450 5.201697 4.231596 2.803716 2.178550 1.109559 2.182474 9.778434 8.252513 9.550645 10.055294 8.711243 11.119744 11.422351 11.199644 8.981544 7.436364 8.808764 6.738187 6.997305 8.321036 9.323058 10.084365 10.534200 10.677441 11.260757 5.408329 5.055736 4.391502 4.846877 3.170686 2.528409 3.089867 2.532235 1.774635 0.000000 7.499628 8.538467 9.207889 8.633771 8.306356 9.561383 8.032108 10.647465 8.413783 7.152964 8.210121 9.528670 5.855904 5.319064 4.282385 2.842201 2.197632 1.106593 9.500855 7.412073 10.034899 10.378723 8.984197 10.745109 11.247572 11.227958 9.052608 7.421432 8.387643 7.068645 7.860723 7.499122 8.093809 9.221736 9.710501 9.529459 10.462449 6.265524 5.237309 5.180643 6.259385 4.828441 4.451938 3.155443 2.619039 3.108323 2.548583 0.000000 8.448699 9.150576 9.826827 9.513516 9.260186 10.141991 8.909851 11.236858 8.818262 8.084502 9.413763 10.396537 6.631260 6.112602 4.779664 3.540950 2.205679 1.105811 10.469937 8.278146 10.439735 11.065404 9.946969 11.307614 11.963161 11.684726 9.272971 7.822827 8.798724 8.209248 8.708549 8.785042 9.332505 10.466578 10.401973 10.454067 11.378593 6.764787 6.111932 6.252324 6.941136 4.963628 4.892486 3.813238 3.822761 2.531969 2.531238 1.787876 0.000000 6.904245 7.805069 8.213879 7.868040 7.528551 8.675574 7.530661 9.586784 7.206716 6.904458 7.742669 8.624251 5.505395 5.355784 4.284343 2.843414 2.198054 1.106602 8.852402 6.523714 9.029648 9.600440 8.569601 9.604638 10.310115 10.091263 7.741114 6.255396 7.110457 7.046687 7.669442 7.194433 7.651529 8.817028 8.627626 8.675692 9.620185 5.656559 4.792531 5.523175 6.328514 4.476800 4.782978 2.609183 3.170361 2.548222 3.108691 1.785415 1.787757 0.000000 C16H32O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,11,12,8,9,17,16,15,14,13,10,6,5,7,4,3,2,1/E:(2,3)(4,5)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s7;s5;s5;s10;s13;s14;s15;s16;s17;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5376991 0.1726412 0.1551565 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= 14878 NPrTT= 72864 LenC2= 13040 LenP2D= 40291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.89D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.795339775854 -777.940444217635 -0.145104441781 -778.273846779598 -0.333402561963 -778.276737735468 -0.002890955870 -778.282733371631 -0.005995636163 -778.282886594218 -0.000153222587 -778.282895357054 -0.000008762835 -778.282992391114 -0.000097034060 -778.282992411035 -0.000000019921 -778.282992823292 -0.000000412258 -778.282992885655 -0.000000062363 -778.282992894561 -0.000000008906 -778.282992895086 -0.000000000524 -778.282992895126 -0.000000000041 -778.282992895127 0.000000000000 -778.282992895 15 7.740789921603e+02 -4.696432431302e+03 1.701023252678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 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= 29890 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088331. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.51D+02 1.78D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.03D+01 5.04D-01. 150 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.12D-02 1.32D-02. 149 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.86D-06 1.31D-04. 54 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.97D-10 9.36D-07. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.49D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 656 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.396 2.523 175.929 5.124 -0.292 162.483 278.375 3.231 272.031 5.552 -3.242 268.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4310S Fri Jan 5 06:32:00 2018 -18.75917 -18.75738 -9.98464 -9.94728 -9.93917 -9.91705 -9.90121 -9.88874 -9.88649 -9.88336 -9.88039 -9.87766 -9.87738 -9.87679 -9.87588 -9.87306 -9.87249 -9.87242 -0.96410 -0.89989 -0.75389 -0.71894 -0.70937 -0.69744 -0.66561 -0.62689 -0.61851 -0.60766 -0.60220 -0.59478 -0.56384 -0.52928 -0.51371 -0.50193 -0.49397 -0.48005 -0.44960 -0.43244 -0.41921 -0.40982 -0.40624 -0.39542 -0.38939 -0.37942 -0.37380 -0.36765 -0.36513 -0.35672 -0.35123 -0.34331 -0.34223 -0.33128 -0.33016 -0.32778 -0.31900 -0.31593 -0.31492 -0.29841 -0.29447 -0.29240 -0.29114 -0.28500 -0.28310 -0.27828 -0.27375 -0.26740 -0.26434 -0.25860 -0.25260 -0.25075 -0.21353 -0.20187 0.05550 0.07044 0.07459 0.09205 0.09331 0.09523 0.10392 0.10787 0.10987 0.11234 0.11501 0.12411 0.12887 0.13169 0.13440 0.13686 0.14528 0.14723 0.15020 0.15188 0.15836 0.16273 0.16441 0.16647 0.17199 0.17334 0.17509 0.17935 0.18267 0.18355 0.18751 0.19277 0.19565 0.19764 0.20047 0.20779 0.21162 0.21267 0.21723 0.22158 0.22342 0.22989 0.23320 0.23753 0.24468 0.24801 0.24963 0.26329 0.26595 0.27189 0.27511 0.28275 0.28455 0.28969 0.29782 0.30380 0.30846 0.31730 0.32603 0.32780 0.33037 0.33947 0.34264 0.34575 0.35279 0.36675 0.36926 0.37787 0.38276 0.38738 0.38997 0.40208 0.40664 0.41390 0.41987 0.42547 0.43111 0.44076 0.45256 0.46798 0.47286 0.47791 0.49119 0.49825 0.50113 0.51308 0.52476 0.52606 0.52949 0.54751 0.56587 0.58723 0.58899 0.61523 0.65712 0.66429 0.73227 0.74364 0.78667 0.82537 0.84041 0.85616 0.87321 0.87874 0.89558 0.91262 0.92141 0.93304 0.94251 0.96505 0.97357 0.98045 0.98728 0.99724 1.00715 1.01586 1.02888 1.03476 1.03810 1.05288 1.06434 1.07748 1.08596 1.09182 1.09677 1.10338 1.10971 1.11821 1.13030 1.14004 1.14650 1.16086 1.16935 1.17450 1.18250 1.19247 1.20162 1.21005 1.22877 1.24204 1.25806 1.26928 1.28058 1.29052 1.31681 1.32997 1.33433 1.35354 1.44487 1.45744 1.48742 1.50931 1.78018 1.86611 22.45059 22.49769 22.53263 22.55943 22.58299 22.61098 22.62015 22.62610 22.65739 22.66064 22.66704 22.68180 22.69408 22.69498 22.70277 22.70704 41.55639 41.59218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285734 -0.237468 0.322866 -0.025169 -0.112521 -0.398271 0.020278 -0.759767 -0.738043 -0.438023 -0.729056 -0.714666 -0.381429 -0.382154 -0.384357 -0.355375 -0.347651 -0.697096 0.181654 0.227633 0.231285 0.186837 0.194265 0.234153 0.211967 0.214811 0.201326 0.255289 0.212681 0.200582 0.200949 0.256334 0.209543 0.195359 0.210546 0.216240 0.208532 0.212641 0.225884 0.183198 0.191986 0.189449 0.190272 0.202793 0.181902 0.193832 0.190034 0.208828 0.213541 0.209294 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 O O C C C C C C C C C C C C C C C C -0.285734 -0.237468 0.322866 0.156484 0.115112 0.019851 0.214542 -0.098836 -0.068747 -0.036493 -0.067820 -0.079348 0.057096 -0.006970 -0.004637 0.029320 0.036214 -0.065433 0.00000 8.27331000e-01 9.40228323e-02 -7.05552084e-02 1.97396236e+02 2.52347455e+00 1.75928612e+02 5.12412747e+00 -2.91648669e-01 1.62482789e+02 -10.8950 -6.3237 -0.4834 -0.0008 -0.0006 -0.0006 16.5572 24.3689 42.4070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0973 24.2190 42.3174 60.7222 66.9849 74.2599 96.1791 101.7117 126.3149 152.0525 168.1989 191.0514 201.9997 214.6936 222.7462 227.2875 229.9062 236.5478 248.3829 261.4976 284.1113 307.5921 310.5456 324.6279 355.3768 363.7097 389.7494 413.1492 443.6769 466.2233 487.5558 503.4091 527.8008 626.2301 686.7782 720.7792 735.4457 767.8936 769.1782 791.4299 839.5365 852.1706 866.1596 891.5252 898.6407 910.0662 914.3787 922.5453 928.3405 938.2170 950.2775 957.6788 970.4625 984.8151 997.8734 1009.3936 1023.5768 1041.0540 1047.3170 1072.8928 1094.1955 1110.4633 1118.8505 1124.9291 1136.0361 1144.4425 1175.5678 1180.2727 1182.0679 1208.0393 1212.0530 1215.8829 1250.0351 1258.3009 1267.7654 1270.8278 1280.1155 1284.8473 1289.8079 1295.3780 1308.7016 1311.1351 1333.4600 1336.8764 1340.5561 1343.8282 1355.8320 1359.1482 1360.9437 1368.3756 1374.3180 1379.5531 1386.8646 1394.2053 1400.7796 1447.4263 1447.9506 1461.4537 1461.7045 1464.7539 1466.4417 1466.9730 1468.2021 1475.9226 1477.1891 1477.6742 1480.8900 1483.7996 1487.6238 1488.2578 1492.9549 1505.3812 2865.0847 2883.5858 2913.7154 2946.8881 2954.0945 2957.0640 2966.4614 2970.5165 2971.7098 2971.8404 2978.6423 2980.2135 2989.1910 2993.3797 2993.6266 2998.5619 2999.4974 3009.6421 3036.2482 3038.1415 3050.6975 3060.3518 3061.5990 3067.2584 3068.2741 3068.8166 3069.3046 3069.6614 3083.6513 3094.0882 3104.6687 3108.9461 3.1854 3.6649 2.4585 1.9178 2.7249 3.2066 2.4352 2.2431 2.6783 2.8722 1.9761 1.5408 1.6572 1.1126 2.6682 3.0117 1.2011 1.1802 1.4897 2.4662 2.6109 2.8145 2.3000 1.9862 2.6428 2.2436 2.6080 2.3495 2.3663 3.2062 3.2970 3.1042 3.4861 6.5640 4.0060 1.1295 1.1481 1.7377 2.1345 1.5908 2.4071 1.9687 2.4582 1.8938 1.5902 1.9663 1.9874 1.5529 2.4457 1.3975 2.1788 1.7355 1.7864 1.6681 1.4563 2.8755 1.6125 2.5613 2.7578 2.3884 2.2623 1.9557 2.1722 2.2725 1.8829 2.2445 2.3205 1.7219 1.7411 1.7742 2.1347 1.4352 1.3644 1.3118 1.2703 1.5208 1.2241 1.0816 1.1680 1.0964 1.4523 1.3950 1.4413 1.2059 1.4108 1.4958 1.6116 1.2817 1.6987 1.4271 1.2325 1.2197 1.2178 1.2200 1.2011 1.0878 1.0845 1.0721 1.0512 1.0748 1.0728 1.0545 1.0537 1.0497 1.0446 1.0718 1.0517 1.0903 1.0686 1.0685 1.0550 1.0505 1.0823 1.0815 1.0683 1.0587 1.0616 1.0601 1.0605 1.0362 1.0390 1.0387 1.0375 1.0366 1.0609 1.0822 1.0945 1.0702 1.0890 1.1010 1.1034 1.0999 1.0984 1.0983 1.0960 1.1007 1.0982 1.1010 1.1008 1.0989 1.0990 1.0989 1.0979 1.0945 0.0003 0.0013 0.0026 0.0042 0.0072 0.0104 0.0133 0.0137 0.0252 0.0391 0.0329 0.0331 0.0398 0.0302 0.0780 0.0917 0.0374 0.0389 0.0541 0.0994 0.1242 0.1569 0.1307 0.1233 0.1967 0.1749 0.2334 0.2363 0.2744 0.4106 0.4618 0.4635 0.5722 1.5166 1.1132 0.3457 0.3659 0.6037 0.7440 0.5871 0.9996 0.8423 1.0866 0.8869 0.7566 0.9595 0.9790 0.7787 1.2418 0.7248 1.1592 0.9378 0.9913 0.9532 0.8544 1.7262 0.9954 1.6355 1.7822 1.6198 1.5959 1.4209 1.6021 1.6943 1.4317 1.7321 1.8894 1.4133 1.4334 1.5255 1.8477 1.2501 1.2561 1.2238 1.2030 1.4471 1.1818 1.0520 1.1449 1.0840 1.4655 1.4129 1.5100 1.2698 1.4937 1.5915 1.7455 1.3950 1.8537 1.5744 1.3716 1.3677 1.3800 1.3972 1.3886 1.3428 1.3396 1.3492 1.3233 1.3587 1.3592 1.3371 1.3382 1.3473 1.3429 1.3789 1.3589 1.4144 1.3934 1.3943 1.3854 1.4026 5.2343 5.2982 5.3437 5.4168 5.4584 5.4613 5.4985 5.3873 5.4061 5.4048 5.4236 5.4247 5.5853 5.7130 5.7789 5.6693 5.7727 5.8757 5.9932 5.9817 6.0227 6.0604 6.0529 6.1013 6.0916 6.1092 6.1100 6.1006 6.1570 6.1981 6.2348 6.2328 0.0721 0.1144 0.1824 0.0403 0.0956 0.2237 0.3079 0.2332 1.0741 0.5155 0.1953 0.0902 1.1186 0.0419 2.2046 0.8608 0.3279 0.1186 0.7095 1.8169 0.5828 1.9059 2.8175 0.9567 2.0736 2.0831 0.2959 0.3374 1.1979 2.3491 0.7315 0.1185 1.9868 6.9864 5.6662 8.7028 3.0307 7.7345 0.9733 23.3150 0.8909 16.3708 8.0943 10.1079 6.2827 15.1088 16.0885 10.6551 40.9266 5.3264 9.4466 20.0546 7.8489 22.4037 2.2135 32.0507 2.9659 60.4836 70.3211 1.9915 12.9075 31.0094 0.4056 15.9922 24.9904 8.4034 4.8813 6.6405 1.7359 3.7324 1.3912 6.3548 12.0268 11.3405 4.6300 2.0183 3.5504 0.3127 4.1531 0.6067 3.6481 1.1437 0.3191 9.7306 7.8965 0.1957 7.8655 8.4994 7.0358 6.9116 17.9541 30.3092 10.6347 16.9583 20.6979 7.4831 6.3899 2.6131 9.1075 2.0190 1.2990 7.5861 2.4495 5.3452 12.8414 4.4416 6.3364 10.4325 11.1979 17.6691 16.3854 21.4630 57.7588 47.9438 97.8292 29.4371 13.8509 7.4490 101.4817 34.6177 40.1191 26.5103 34.7467 32.9908 11.4348 23.0055 16.2570 49.3234 33.5223 7.6215 89.1038 1.0971 20.7732 13.3164 13.4290 98.5915 40.2498 45.4643 75.2038 103.5352 40.1637 14.6638 21.9599 30.4329 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.03 -0.06 0.05 0.04 -0.04 0.04 0.03 0.02 -0.01 0.00 0.06 -0.02 -0.07 -0.07 0.04 0.08 0.00 0.00 0.01 -0.05 0.02 0.08 -0.07 0.10 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