Gaussian 09 GINC-KIMIK2021 CBGUSER 000228316 EM64L-G09RevD.01 6-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 236.1806999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,19,7,8,11,9,10,18,5,3,4,6,2,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:13.3,18.1/rA:51OO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s4s5;s3;s4;s5;s9;s9;s10;s10;s11;s11;s1s2;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8567.inp" -scrdir="/scratch/" chk=000228316.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228316 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 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 19 19 19 6 18 18 6 7 9 20 6 8 10 21 7 8 11 22 23 24 25 26 27 12 13 28 14 15 29 16 17 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 49 50 51 1.4803 1.3684 1.2117 1.5426 1.5404 1.5536 1.1194 1.54 1.5397 1.5536 1.1193 1.5415 1.5423 1.5543 1.1161 1.116 1.1067 1.1091 1.1078 1.1066 1.535 1.5345 1.1187 1.5353 1.5339 1.1185 1.5358 1.5358 1.1178 1.0967 1.0951 1.0952 1.0955 1.0959 1.0963 1.0956 1.0954 1.0951 1.0953 1.0938 1.1012 1.0952 1.0952 1.0955 1.0952 1.0951 1.0957 1.4908 1.1012 1.1008 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 6 6 6 7 7 9 6 6 6 8 8 10 7 7 7 8 8 11 1 1 1 3 3 4 3 3 3 5 5 24 4 4 4 5 5 26 3 3 3 12 12 13 4 4 4 14 14 15 5 5 5 16 16 17 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 11 11 11 43 43 44 11 11 11 46 46 47 1 1 2 18 18 18 49 49 50 1 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 19 19 19 19 19 19 18 7 9 20 9 20 20 8 10 21 10 21 21 8 11 22 11 22 22 3 4 23 4 23 23 5 24 25 24 25 25 5 26 27 26 27 27 12 13 28 13 28 28 14 15 29 15 29 29 16 17 30 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 2 19 19 49 50 51 50 51 51 118.6206 109.937 111.1773 107.2266 112.6665 107.5838 108.016 109.7949 111.7233 106.8517 111.479 108.6879 108.1358 108.7464 111.0778 108.8225 111.0348 108.8919 108.2161 104.2241 107.2324 107.8335 114.1196 111.4183 111.4733 112.743 109.7767 108.2004 110.3466 109.3438 106.1948 111.1954 109.2701 109.8885 109.8411 110.1609 106.3638 110.7795 111.4684 108.2786 109.4157 108.2815 108.5289 111.0104 111.436 107.8629 109.3992 108.5824 108.4616 111.3032 111.2292 108.313 109.1605 108.372 108.3717 111.442 111.1231 111.7224 107.42 107.5533 107.3582 111.1264 111.7691 112.062 107.1727 107.142 107.2963 111.745 110.999 111.6386 107.3476 107.5699 107.3107 111.1605 112.0819 111.7713 107.2706 106.5301 107.7407 111.5949 111.1125 111.6786 107.3631 107.5641 107.2983 111.607 111.1375 111.6549 107.384 107.4903 107.3376 122.5629 109.1916 128.2453 112.3618 110.6646 110.6179 107.9676 107.9016 107.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 6 6 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 8 8 8 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 8 8 8 21 21 21 8 8 8 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 8 8 8 22 22 22 3 3 3 13 13 13 28 28 28 3 3 3 12 12 12 28 28 28 4 4 4 15 15 15 29 29 29 4 4 4 14 14 14 29 29 29 5 5 5 17 17 17 30 30 30 5 5 5 16 16 16 30 30 30 1 1 1 2 2 2 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 6 6 6 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 3 4 23 2 19 1 4 23 1 4 23 1 4 23 5 24 25 5 24 25 5 24 25 12 13 28 12 13 28 12 13 28 1 3 23 1 3 23 1 3 23 5 26 27 5 26 27 5 26 27 14 15 29 14 15 29 14 15 29 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 16 17 30 16 17 30 16 17 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 -122.2904 116.3771 -3.7821 0.3181 -179.8298 -65.219 51.4186 178.7531 169.3199 -74.0425 53.292 51.4553 168.0929 -64.5726 -53.7436 -177.2045 67.3142 70.8626 -52.5983 -168.0796 -170.194 66.3451 -49.1362 -177.3879 -55.2957 64.0132 58.6887 -179.2191 -59.9102 -60.0025 62.0897 -178.6013 61.3575 -53.5242 179.1697 -62.8578 -177.7395 54.9544 179.0571 64.1754 -63.1307 57.2903 -64.1238 179.5255 -178.3526 60.2334 -56.1173 -59.2606 179.3254 62.9747 -177.7712 -55.5602 63.3846 58.9631 -178.8259 -59.8811 -60.457 61.754 -179.3012 58.2987 -178.5572 -62.1054 -179.2197 -56.0756 60.3762 -60.1861 62.9581 179.4099 -59.7114 61.3683 178.2112 177.781 -61.1393 55.7036 58.7296 179.8093 -63.3478 58.1488 -179.8854 -60.8905 179.2956 -58.7386 60.2563 -61.2481 60.7178 179.7126 -58.5991 -178.3699 61.7493 178.1164 58.3456 -61.5353 59.998 -59.7728 -179.6537 -178.0405 -58.3615 62.1218 -55.1646 64.5144 -175.0022 62.7993 -177.5217 -57.0384 -59.3147 -179.1129 61.207 177.2976 57.4995 -62.1807 59.0956 -60.7025 179.6173 -176.7611 -56.7224 64.3495 -53.6255 66.4132 -172.5148 64.6519 -175.3094 -54.2374 59.238 179.032 -61.1998 -63.9195 55.8746 175.6427 178.242 -61.964 57.8042 -60.1552 179.9992 60.1803 63.0463 -56.7993 -176.6182 -179.1149 61.0395 -58.7794 -0.3239 -121.0984 120.3334 179.5174 58.7429 -59.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 14715 LenP2D= 46623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.20D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00224 0.00252 0.00278 0.00295 0.00308 0.00329 0.00338 0.00350 0.00377 0.00409 0.00471 0.00700 0.00737 0.01858 0.01955 0.02172 0.03326 0.03402 0.03471 0.03503 0.03586 0.03860 0.04133 0.04178 0.04380 0.04519 0.04585 0.04690 0.04747 0.04819 0.04846 0.04929 0.04966 0.05038 0.05114 0.05125 0.05306 0.05323 0.05329 0.05351 0.05359 0.05396 0.05531 0.05543 0.05550 0.05550 0.05559 0.05574 0.05600 0.05696 0.06643 0.07298 0.07639 0.07712 0.08319 0.08527 0.08805 0.09309 0.10618 0.14188 0.15132 0.15142 0.15707 0.15805 0.15972 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16013 0.16017 0.16027 0.16116 0.16368 0.16447 0.16466 0.16876 0.17033 0.17140 0.17402 0.18013 0.19554 0.20627 0.22686 0.23817 0.24748 0.25218 0.25678 0.26651 0.26946 0.27384 0.27789 0.28175 0.28401 0.28691 0.28782 0.28926 0.29065 0.29461 0.29831 0.29945 0.30425 0.31521 0.31674 0.31704 0.31772 0.31856 0.31936 0.32192 0.32694 0.32852 0.32892 0.33194 0.33308 0.33542 0.33557 0.33580 0.33627 0.33774 0.34114 0.34142 0.34160 0.34189 0.34198 0.34206 0.34217 0.34217 0.34220 0.34226 0.34229 0.34230 0.34267 0.34361 0.34419 0.34638 0.35113 0.37929 0.52176 0.88595 RFO step: Lambda=-3.92476992D-08. 1 2 3 0.00116687 0.00000191 0.00000000 0.00000183 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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-0.00042 0.00036 0.00031 0.00030 0.00040 0.00036 0.00035 0.00033 0.00028 0.00027 0.00018 0.00020 0.00021 0.00017 0.00019 0.00020 0.00025 0.00027 0.00027 0.00372 0.00400 0.00402 0.00344 0.00372 0.00373 2.85846 2.63515 2.37125 2.92572 2.93350 2.96376 2.09998 2.91424 2.93526 2.95652 2.10502 2.93161 2.93749 2.95535 2.10490 2.07950 2.08472 2.09566 2.09822 2.08489 2.92821 2.93168 2.09670 2.92831 2.92990 2.09695 2.93023 2.92878 2.10279 2.08690 2.08957 2.09272 2.08990 2.09159 2.08834 2.08605 2.08974 2.09394 2.08991 2.09431 2.08665 2.09390 2.09005 2.08627 2.09360 2.09012 2.08589 2.86407 2.07772 2.08619 2.08611 2.04066 1.90835 1.96144 1.86044 1.98548 1.89345 1.84841 1.93340 1.96356 1.84303 1.96347 1.88713 1.86623 1.91096 1.95088 1.89865 1.94859 1.88800 1.86460 1.88412 1.85953 1.85494 1.98676 1.91928 1.95216 1.97972 1.90837 1.89142 1.93144 1.88725 1.86137 1.99422 1.89571 1.89572 1.89754 1.90745 1.86925 1.93329 1.96184 1.90011 1.90462 1.87816 1.88330 1.95064 1.96014 1.87005 1.90700 1.88738 1.88583 1.95808 1.96063 1.87130 1.90374 1.88331 1.88351 1.96474 1.92706 1.92948 1.87582 1.88392 1.87982 1.92520 1.93511 1.96653 1.88304 1.87112 1.87961 1.96201 1.92563 1.93558 1.87488 1.88444 1.87817 1.92451 1.93553 1.96838 1.87546 1.87152 1.88485 1.93155 1.92914 1.96376 1.87791 1.88415 1.87415 1.93218 1.92844 1.96232 1.87851 1.88464 1.87466 2.15982 1.93738 2.18598 1.94430 1.90838 1.90841 1.91535 1.91549 1.87041 -1.60053 2.54222 0.45793 -0.01590 3.13059 -1.10721 0.95325 -3.12387 2.95375 -1.26897 0.93709 0.93625 2.99671 -1.08041 -0.97942 3.13895 1.11645 1.22918 -0.93563 -2.95814 -3.00193 1.11644 -0.90607 -2.99531 -0.85953 1.22602 1.10739 -3.04002 -0.95446 -0.97056 1.16522 -3.03241 1.15961 -0.91494 -3.10364 -1.05492 -3.12946 0.96502 -3.08450 1.12414 -1.06457 0.89542 -1.22609 3.02972 3.10999 0.98848 -1.03890 -1.11631 3.04537 1.01799 -3.08265 -0.93218 1.13593 1.00217 -3.13053 -1.06242 -1.06701 1.08346 -3.13161 0.95838 3.11059 -1.13986 3.12689 -1.00409 1.02865 -1.10155 1.05066 3.08340 -0.91209 1.20842 -3.03996 -3.08193 -0.96142 1.07338 1.15448 -3.00820 -0.97340 1.01946 -3.11154 -1.04519 -3.11644 -0.96426 1.10210 -1.05559 1.09659 -3.12024 -1.05986 3.12695 1.04856 3.05453 0.95815 -1.12024 1.01530 -1.08107 3.12373 -2.98765 -0.90285 1.20526 -0.83575 1.24905 -2.92603 1.20021 -2.99818 -0.89007 -1.10976 3.08107 1.00176 2.99312 0.90076 -1.17854 0.94447 -1.14789 3.05600 -3.08049 -1.00530 1.11115 -0.90572 1.16947 -2.99727 1.14391 -3.06409 -0.94764 1.01014 3.08880 -1.09936 -1.17367 0.90499 3.00001 3.06767 -1.13686 0.95816 -0.98440 -3.06377 1.12519 1.19792 -0.88145 -2.97567 -3.04355 1.16027 -0.93395 0.00084 -2.11922 2.12109 -3.13577 1.02736 -1.01552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.009184 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.684884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 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 19 19 19 6 18 18 6 7 9 20 6 8 10 21 7 8 11 22 23 24 25 26 27 12 13 28 14 15 29 16 17 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 49 50 51 1.5126 1.3945 1.2548 1.5482 1.5523 1.5683 1.1113 1.5422 1.5533 1.5645 1.1139 1.5513 1.5545 1.5639 1.1139 1.1004 1.1032 1.109 1.1103 1.1033 1.5496 1.5514 1.1095 1.5496 1.5505 1.1097 1.5506 1.5499 1.1128 1.1043 1.1057 1.1074 1.1059 1.1068 1.1051 1.1039 1.1058 1.1081 1.1059 1.1082 1.1042 1.108 1.106 1.104 1.1079 1.106 1.1038 1.5156 1.0995 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 6 6 6 7 7 9 6 6 6 8 8 10 7 7 7 8 8 11 1 1 1 3 3 4 3 3 3 5 5 24 4 4 4 5 5 26 3 3 3 12 12 13 4 4 4 14 14 15 5 5 5 16 16 17 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 11 11 11 43 43 44 11 11 11 46 46 47 1 1 2 18 18 18 49 49 50 1 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 19 19 19 19 19 19 18 7 9 20 9 20 20 8 10 21 10 21 21 8 11 22 11 22 22 3 4 23 4 23 23 5 24 25 24 25 25 5 26 27 26 27 27 12 13 28 13 28 28 14 15 29 15 29 29 16 17 30 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 2 19 19 49 50 51 50 51 51 116.9352 109.342 112.3885 106.5953 113.7529 108.4831 105.9084 110.7658 112.4987 105.6028 112.5066 108.1244 106.9304 109.4844 111.7737 108.7844 111.6552 108.1712 106.8366 107.9465 106.5431 106.2826 113.8348 109.9659 111.8523 113.4327 109.3377 108.376 110.6595 108.1301 106.6481 114.2539 108.6166 108.6205 108.7235 109.2874 107.1014 110.7658 112.4114 108.8677 109.1268 107.6074 107.9055 111.7707 112.3066 107.1514 109.2529 108.1412 108.046 112.1889 112.3385 107.2208 109.0761 107.9031 107.9149 112.5703 110.4154 110.5514 107.4767 107.9389 107.7056 110.308 110.8733 112.6716 107.8892 107.2077 107.6941 112.4263 110.3312 110.892 107.4195 107.9699 107.6111 110.2682 110.897 112.7776 107.4538 107.2325 107.9947 110.6702 110.5345 112.5124 107.5961 107.9529 107.381 110.7058 110.4938 112.4318 107.6306 107.9815 107.4095 123.7512 111.0002 125.2479 111.3977 109.3456 109.3421 109.7536 109.7384 107.166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 6 6 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 8 8 8 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 8 8 8 21 21 21 8 8 8 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 8 8 8 22 22 22 3 3 3 13 13 13 28 28 28 3 3 3 12 12 12 28 28 28 4 4 4 15 15 15 29 29 29 4 4 4 14 14 14 29 29 29 5 5 5 17 17 17 30 30 30 5 5 5 16 16 16 30 30 30 1 1 1 2 2 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 6 6 6 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 3 4 23 2 19 1 4 23 1 4 23 1 4 23 5 24 25 5 24 25 5 24 25 12 13 28 12 13 28 12 13 28 1 3 23 1 3 23 1 3 23 5 26 27 5 26 27 5 26 27 14 15 29 14 15 29 14 15 29 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 16 17 30 16 17 30 16 17 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 -91.7392 145.6239 26.1995 -0.8921 179.4047 -63.4408 54.6123 -178.9864 169.2378 -72.709 53.6923 53.6371 171.6903 -61.9084 -56.1057 179.865 63.9834 70.4426 -53.5867 -169.4683 -171.9859 63.9848 -51.8968 -171.6311 -49.258 70.2396 63.4345 -174.1924 -54.6948 -55.6163 66.7568 -173.7456 66.4224 -52.4346 -177.8403 -60.459 -179.3161 55.2782 -176.7496 64.3933 -61.0124 51.3305 -70.2226 173.6136 178.2076 56.6545 -59.5093 -63.9332 174.5137 58.3499 -176.5563 -53.3514 65.1407 57.4984 -179.2967 -60.8046 -61.0638 62.1411 -179.3668 54.914 178.2211 -65.3147 179.1661 -57.5268 58.9374 -63.1042 60.2029 176.6671 -52.2813 69.213 -174.1992 -176.6026 -55.1083 61.4795 66.1189 -172.3868 -55.799 58.3931 -178.2948 -59.9007 -178.5791 -55.267 63.127 -60.4983 62.8138 -178.7921 -60.7091 179.1763 60.0913 175.0226 54.908 -64.177 58.1846 -61.93 178.9851 -171.1706 -51.7207 69.0641 -47.8757 71.5742 -167.641 68.7728 -171.7773 -50.9925 -63.5336 176.5791 57.449 171.5473 51.6601 -67.47 54.1775 -65.7098 175.1601 -176.4684 -57.5713 63.6918 -51.8619 67.0352 -171.7017 65.568 -175.5349 -54.2718 57.8566 176.9571 -63.0062 -67.2692 51.8313 171.8679 175.7459 -65.1536 54.8831 -56.4125 -175.5527 64.4568 68.626 -50.5141 -170.5046 -174.3966 66.4633 -53.5273 -0.1655 -121.6516 121.2993 -179.8632 58.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:16,17,12,13,14,15,19,7,8,11,9,10,18,5,3,4,6,2,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:13.3,18.1/rA:51OO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s4s5;s3;s4;s5;s9;s9;s10;s10;s11;s11;s1s2;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080040 0.2736149 0.2333847 -9.89842 -9.89550 -9.89502 -9.89296 -9.89295 -9.88864 -9.87653 -9.87630 -9.87470 -9.87407 -9.87147 -9.87121 -9.87114 -9.86226 -1.02092 -0.93848 -0.77178 -0.73010 -0.72909 -0.69872 -0.68123 -0.64995 -0.64704 -0.61224 -0.61042 -0.60671 -0.56674 -0.55145 -0.53572 -0.50897 -0.50036 -0.48122 -0.45994 -0.45262 -0.42998 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.7016 0.1762 -0.7100 1.8521 -131.9296 -119.8520 -112.7908 -0.2080 3.9161 0.3664 -10.4055 1.6721 8.7334 -0.2080 3.9161 0.3664 21.2264 17.8560 -34.0923 -20.6180 4.4160 -17.0764 -27.8787 6.3449 -9.2544 -0.1738 -4095.3196 -2393.9205 -1519.9656 -192.8079 -81.0790 -190.4972 -185.3427 -5.2370 -184.6779 -1037.0335 -844.3494 -663.3246 -63.9469 -16.6868 -67.9395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:16,17,12,13,14,15,19,7,8,11,9,10,18,5,3,4,6,2,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:13.3,18.1/rA:51OO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s4s5;s3;s4;s5;s9;s9;s10;s10;s11;s11;s1s2;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3781955 0.2692770 0.2318734 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= 246 246 247 247 247 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 14664 LenP2D= 46223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.18D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.782907813682 -815.893153787789 -0.110245974107 -816.229706261913 -0.336552474124 -814.955818049997 1.273888211916 -816.204285840436 -1.248467790439 -816.357182886418 -0.152897045983 -816.357664832222 -0.000481945804 -816.358081995796 -0.000417163574 -816.358107688552 -0.000025692756 -816.357842401839 0.000265286713 -816.357843218510 -0.000000816672 -816.357843007350 0.000000211161 -816.357843461842 -0.000000454492 -816.357843521214 -0.000000059372 -816.357843522208 -0.000000000995 -816.357843522372 -0.000000000163 -816.357843522343 0.000000000029 -816.357843522 17 8.127898237004e+02 -5.221703096278e+03 1.931186031759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69441417e-01 6.93177310e-02 -2.79321571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017804485 -0.002257356 -0.005221752 -0.057134550 -0.001096255 0.034521349 -0.001801775 0.003495046 0.002360508 -0.000579624 -0.003285950 -0.000348956 0.002427149 0.000102803 -0.007994897 -0.003655512 0.005643172 0.007090647 0.001453750 0.004518113 -0.003354404 0.003472128 -0.001886145 0.005052609 0.001508567 -0.001345666 0.000976853 -0.001464482 0.000151233 0.000542336 0.000578605 0.000157159 0.001884866 0.005577470 -0.001553320 0.001334383 -0.001405543 -0.003755072 0.003964568 0.001809730 -0.001978874 -0.005017949 -0.008808664 0.003931023 -0.004738349 0.000189576 0.002847872 -0.004708229 -0.000220988 -0.003052047 -0.004339010 0.035739034 0.002339383 -0.030450369 -0.001985606 0.000372874 -0.019382415 0.000837155 -0.003414566 0.004226182 -0.001667670 -0.001123801 -0.003883343 0.001368442 -0.001086825 -0.002438986 0.009056368 0.000454881 -0.005920104 -0.003302498 -0.001961152 -0.001016250 0.001501586 -0.001872443 0.000149562 -0.000115878 0.001388874 -0.000683582 -0.002312291 0.003275090 0.001679303 -0.003184733 0.004873114 -0.000842530 0.001785236 -0.000244928 0.004475213 -0.000466919 0.000110788 0.003682541 0.004565292 0.001278535 -0.000098400 0.000634171 0.000786838 0.007063992 -0.005137186 0.004833204 -0.003694220 0.001608001 0.001517829 0.006669664 -0.003176821 0.005150302 -0.004355402 -0.002932813 -0.004068237 0.001584869 0.004045315 -0.002437305 -0.002750690 -0.004275201 -0.005103704 -0.001511786 0.001163869 0.001245834 0.008024998 -0.002631478 -0.006774755 -0.001226372 0.003493576 0.000208961 0.008864105 -0.001561762 -0.000343845 0.000551215 0.000735618 -0.000818351 0.008181018 0.006221896 -0.000588960 -0.003518377 -0.000652122 0.005166168 -0.002104507 0.000821477 0.001059356 0.008015872 0.006187592 0.000283127 -0.003677267 -0.000608791 -0.004953776 -0.001845185 0.000282239 0.000078043 0.003106116 -0.002968138 0.001266030 0.000547520 -0.002817284 -0.001532318 0.000573041 0.057134550 0.007726366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.370393576219 -816.370407470468 -0.000013894250 -816.370407428967 0.000000041502 -816.370407515577 -0.000000086611 -816.370407557743 -0.000000042166 -816.370407559015 -0.000000001271 -816.370407559025 -0.000000000010 -816.370407559012 0.000000000013 -816.370407559 8 8.119753283961e+02 -5.175088418452e+03 1.908400798151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795912 -18.752215 -10.024328 -9.942884 -9.904764 -9.901074 -9.899020 -9.897331 -9.897028 -9.896379 -9.892085 -9.880543 -9.879576 -9.878711 -9.877678 -9.877243 -9.876673 -9.876543 -9.876355 -0.996857 -0.920611 -0.765960 -0.725918 -0.724801 -0.692230 -0.677566 -0.648944 -0.645713 -0.608105 -0.607994 -0.607022 -0.563552 -0.552985 -0.532028 -0.509092 -0.501716 -0.482899 -0.455269 -0.446036 -0.424983 -0.418254 -0.404795 -0.400794 -0.394373 -0.392163 -0.379566 -0.378177 -0.374682 -0.373306 -0.363530 -0.352952 -0.347974 -0.341649 -0.336917 -0.334106 -0.333066 -0.329581 -0.327100 -0.319228 -0.312813 -0.308888 -0.304874 -0.296280 -0.294036 -0.289576 -0.283133 -0.280093 -0.277948 -0.273739 -0.270868 -0.254884 -0.252396 -0.243284 -0.235000 -0.220532 -0.039245 0.052726 0.068641 0.082322 0.084815 0.092969 0.095798 0.101475 0.110424 0.112025 0.115847 0.119655 0.120666 0.128054 0.129495 0.133777 0.137252 0.139401 0.143614 0.146762 0.150725 0.152316 0.155171 0.158474 0.162868 0.164418 0.168737 0.172490 0.174649 0.178471 0.180485 0.185919 0.189085 0.190614 0.195015 0.200031 0.207677 0.209779 0.214714 0.217957 0.222752 0.225746 0.228525 0.236279 0.241784 0.248620 0.254568 0.257095 0.259066 0.262190 0.270067 0.275896 0.281474 0.286060 0.293214 0.297246 0.306479 0.309131 0.315787 0.318343 0.335136 0.341539 0.343862 0.346737 0.349300 0.356105 0.366125 0.366930 0.369573 0.373758 0.383148 0.392403 0.402510 0.408978 0.414570 0.425895 0.428450 0.437431 0.447058 0.457865 0.466665 0.472381 0.476428 0.488457 0.500872 0.511690 0.514901 0.530699 0.532871 0.541201 0.546866 0.566986 0.571300 0.579447 0.601907 0.617396 0.635892 0.649053 0.678449 0.708992 0.721195 0.749266 0.761638 0.770837 0.782795 0.835536 0.849233 0.860409 0.867869 0.880073 0.893495 0.909375 0.916650 0.928940 0.952078 0.955476 0.969171 0.998785 1.002728 1.023030 1.042356 1.052943 1.056617 1.058993 1.069445 1.080245 1.085928 1.088301 1.095865 1.103812 1.107838 1.117859 1.127082 1.129896 1.136512 1.150847 1.156574 1.162608 1.166672 1.175455 1.191908 1.200346 1.205542 1.238461 1.240294 1.251101 1.267212 1.303089 1.316072 1.328918 1.356367 1.366255 1.387131 1.404241 1.435482 1.526620 1.549144 1.590450 1.703835 1.827525 22.375586 22.452476 22.537067 22.559781 22.604543 22.611783 22.643116 22.647230 22.655071 22.658466 22.666492 22.688281 22.696779 22.705689 22.713495 22.736963 22.756531 41.539718 41.556208 29.115386 29.117188 15.958245 15.957489 15.954979 15.959668 15.957240 15.957138 15.959386 15.959590 15.958537 15.956230 15.956213 15.956692 15.956792 15.956657 15.956759 15.956899 15.956650 2.478559 2.798718 1.347818 1.334386 1.337771 1.458594 1.417850 1.398885 1.485869 1.342544 1.351523 1.343015 1.591171 1.407260 1.397041 1.394725 1.325716 1.290435 1.344420 1.159290 1.342674 1.305838 1.114983 1.137418 1.400994 1.016051 1.000041 1.018860 1.076459 1.290531 1.091229 1.357894 1.083495 1.179845 1.173757 1.216262 1.060250 1.074206 1.159447 1.303119 1.224593 1.243677 1.174859 1.590463 1.261815 1.259782 1.333371 1.209968 1.403225 1.294513 1.213573 1.811834 1.334522 1.469631 1.850039 2.395119 2.262525 1.973545 1.129636 1.093747 1.073079 1.113519 1.158835 1.152202 1.135019 1.093850 1.106005 1.219379 1.079612 1.075600 1.105117 1.067202 1.248425 0.986069 1.109351 1.139594 1.222445 1.132226 1.019435 1.180721 1.139382 1.193290 1.173730 1.202256 1.136552 1.116165 1.119516 1.329728 1.196266 1.259218 1.309074 1.146147 1.141322 1.364553 1.270629 1.300062 1.514826 1.585046 1.255914 1.576704 1.427630 1.504813 1.585940 1.366596 1.349022 1.403461 1.561782 1.660592 1.423191 1.665746 1.708907 1.711019 1.694019 1.524353 1.495202 1.377784 1.580014 1.486186 1.508038 1.456840 1.808137 1.568705 1.564039 1.696552 1.896331 1.708936 1.853547 2.105061 1.615252 2.116686 1.902622 2.277265 1.981730 2.164050 2.432180 2.400199 2.102944 2.343975 2.227808 2.259560 2.567232 2.214112 2.850626 2.090899 2.064154 2.209346 2.260659 2.071933 1.897186 1.978412 2.028443 2.089809 2.211645 2.298377 2.056757 2.317072 2.102237 2.060157 2.350011 2.423965 2.205307 2.781184 2.573667 2.777308 2.952610 2.584223 2.829036 2.790067 2.933867 2.795243 2.883183 2.972752 2.992102 2.916732 3.039431 2.940871 2.842314 2.616421 2.647531 2.685161 2.748891 2.836298 2.891315 2.793451 2.736126 2.628414 2.763172 2.739920 2.675864 2.787198 2.890202 2.731128 2.689899 2.685980 2.770590 2.689987 2.634301 2.776634 2.703709 2.838658 2.713443 2.793127 2.771566 2.781444 2.841278 2.828474 2.788773 2.964288 2.913901 2.962709 2.930956 3.266726 3.319744 3.154427 5.004541 5.085110 57.406217 57.420322 57.414593 57.414238 57.396191 57.395991 57.397961 57.399216 57.402321 57.397536 57.398732 57.386940 57.384556 57.391739 57.372909 57.392062 57.393091 105.844289 105.844846 8.119753283961D+02 PT7718S Sat Jan 6 21:31:39 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13235 0.85929 0.94454 0.90742 1.11263 1.24270 1.08629 0.24073 0.47052 0.28610 1.13243 0.85924 0.97023 0.84148 1.17667 1.02982 1.21056 0.31410 0.37175 0.32306 1.17432 0.81395 0.71677 0.63797 0.87749 0.87238 0.87038 -0.00925 0.09129 0.04723 1.17432 0.81398 0.72041 0.59156 0.87017 0.85853 0.89460 -0.02381 0.00922 0.16156 1.17432 0.81403 0.72044 0.57212 0.86829 0.86091 0.88781 0.01423 -0.02670 0.09332 1.17443 0.81381 0.73558 0.66595 0.95113 0.91643 0.68071 0.16698 0.05942 -0.00541 1.17424 0.81407 0.71667 0.68580 0.87374 0.89437 0.90692 0.08545 0.17185 0.22656 1.17425 0.81406 0.71753 0.67700 0.87646 0.89666 0.90210 0.12389 0.17918 0.19741 1.17432 0.81413 0.72286 0.54658 0.87131 0.88173 0.86208 0.02754 0.06520 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85924 0.94830 0.92099 1.11348 1.22000 1.07619 0.28785 0.44071 0.29643 1.13253 0.85917 0.97439 0.86030 1.13446 1.03366 1.20923 0.34303 0.35929 0.34928 1.17433 0.81394 0.71695 0.64784 0.87474 0.87460 0.86529 -0.00492 0.06300 0.05749 1.17433 0.81396 0.71887 0.61515 0.86427 0.85600 0.89733 -0.02344 0.00697 0.15530 1.17435 0.81404 0.72030 0.57913 0.86304 0.85449 0.88813 0.02234 -0.02338 0.10158 1.17446 0.81380 0.73610 0.68611 0.95410 0.91538 0.66638 0.16043 0.04491 -0.00949 1.17426 0.81408 0.71701 0.69042 0.86903 0.89534 0.90351 0.08043 0.17887 0.20664 1.17427 0.81408 0.71755 0.68030 0.86951 0.89101 0.90534 0.12120 0.17011 0.21422 1.17435 0.81413 0.72291 0.55856 0.87272 0.87460 0.85416 0.04424 0.07405 0.07348 1.17435 0.81411 0.72158 0.57103 0.84902 0.84722 0.90709 0.00087 0.03000 0.12427 1.17437 0.81410 0.72294 0.56846 0.85765 0.84732 0.89297 0.04459 -0.01747 0.13398 1.17426 0.81427 0.72422 0.70514 0.91403 0.87062 0.91633 0.23351 0.15386 0.23375 1.17425 0.81428 0.72288 0.71393 0.88106 0.91751 0.90530 0.15586 0.24090 0.21747 1.17426 0.81429 0.72375 0.70862 0.91005 0.88300 0.90850 0.21446 0.17796 0.23131 1.17425 0.81428 0.72285 0.71277 0.88093 0.92153 0.90135 0.17179 0.23893 0.21867 1.17426 0.81429 0.72399 0.70424 0.89970 0.88931 0.91173 0.21064 0.18083 0.23573 1.17426 0.81429 0.72384 0.70549 0.89991 0.89115 0.91029 0.20775 0.18514 0.23333 1.17469 0.81404 0.81281 0.22402 0.77761 0.73395 0.91284 0.08938 0.14250 0.02636 1.17417 0.81433 0.72766 0.71368 0.94976 0.93866 0.85617 0.22469 0.22058 0.14921 0.51482 0.26762 0.51404 0.27788 0.51659 0.28973 0.51764 0.18957 0.51868 0.27107 0.51209 0.27618 0.51136 0.27954 0.51972 0.25591 0.51906 0.26890 0.51533 0.26133 0.51602 0.28567 0.51354 0.26400 0.51124 0.27643 0.50997 0.27690 0.51099 0.27951 0.50888 0.26210 0.51392 0.27057 0.51405 0.25943 0.51120 0.27701 0.51025 0.28457 0.51097 0.27811 0.51022 0.28493 0.51393 0.24132 0.51008 0.28402 0.51124 0.27883 0.51401 0.26062 0.51018 0.28358 0.51124 0.27940 0.51426 0.25766 0.50709 0.24405 0.50337 0.25153 0.50330 0.25051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.295613 -0.255321 -0.083263 -0.078739 0.005989 -0.142188 -0.529585 -0.557599 -0.063207 -0.039518 -0.038900 -0.740002 -0.743446 -0.746199 -0.757346 -0.744735 -0.745459 0.291794 -0.768906 0.217557 0.208084 0.193672 0.292790 0.210248 0.211733 0.209107 0.224373 0.212040 0.223338 0.198306 0.222464 0.212334 0.213128 0.209500 0.229018 0.215514 0.226527 0.211786 0.205182 0.210920 0.204854 0.244744 0.205899 0.209936 0.225370 0.206239 0.209358 0.228085 0.248855 0.245095 0.246186 0.00000 6.73325967e-01 -3.07057735e-01 -2.06686213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7114 -0.7805 -0.5253 1.9530 -130.1346 -121.1736 -112.8182 4.6599 3.3722 0.0342 -8.7591 0.2019 8.5573 4.6599 3.3722 0.0342 7.0357 3.6113 -32.3198 -13.4672 -19.5268 -16.9214 -29.1118 7.1818 -6.8063 -1.1174 -4054.3083 -2508.5457 -1582.7979 -19.4387 -49.3290 -90.3609 -112.7945 19.6248 -120.1029 -1091.8135 -860.5412 -689.9733 -24.4451 -18.8611 -45.6871 0 -816.3704076 3.893E-9 1.214E-5 -6.5122036,0.1500813,6.3621223,3.4644982,2.5071758,0.0254116 C01 [X(C17H32O2)] 0.673326 -0.3070577 -0.2066862 @ 0.000019851 0.000003803 -0.000007408 -0.000028074 0.000005575 0.000034390 0.000012772 0.000011664 -0.000010559 -0.000008697 0.000038180 -0.000002383 -0.000007526 -0.000012845 -0.000003593 0.000004885 0.000014373 0.000019182 0.000019823 -0.000000117 -0.000009762 0.000009949 -0.000014176 -0.000001153 0.000011811 0.000007976 0.000004756 -0.000056712 -0.000008740 0.000012858 0.000005825 -0.000009643 -0.000001506 0.000014027 -0.000005105 -0.000012061 0.000016645 0.000006795 -0.000017915 -0.000003310 0.000019920 0.000007934 0.000016942 0.000015047 -0.000009737 -0.000010895 -0.000022954 -0.000004535 -0.000015975 -0.000008130 0.000001528 0.000015891 0.000001134 -0.000021565 -0.000011040 -0.000023866 -0.000006737 0.000012829 -0.000002983 0.000001525 -0.000006924 0.000001391 -0.000000954 0.000006863 -0.000003957 0.000001838 -0.000014985 0.000000982 0.000001837 0.000004111 -0.000003755 -0.000011450 -0.000001644 -0.000008866 -0.000000693 -0.000007376 -0.000003661 0.000001317 -0.000006216 -0.000010325 0.000001452 0.000001323 0.000003347 -0.000000987 -0.000004944 0.000005833 0.000003703 -0.000002502 -0.000015266 -0.000001773 0.000010398 -0.000000021 -0.000001740 0.000011818 0.000003653 0.000002105 0.000006738 0.000007754 -0.000010649 0.000013736 0.000015181 0.000004110 0.000006420 0.000016161 -0.000008730 -0.000000651 0.000007495 0.000000466 -0.000004394 -0.000008453 0.000005968 -0.000018583 -0.000001002 0.000008577 -0.000012982 0.000005939 0.000014858 -0.000009218 0.000006307 0.000005752 -0.000005578 0.000011444 0.000016469 -0.000007421 0.000017156 0.000001299 0.000006989 -0.000016573 0.000002710 0.000008796 -0.000023006 -0.000010987 0.000007461 -0.000008381 -0.000007742 -0.000003318 -0.000011876 0.000007868 0.000001204 -0.000015654 -0.000004650 -0.000009313 -0.000019764 -0.000000078 0.000000071 -0.000004514 0.000000867 0.000019996 0.000012049 -0.000003945 -0.000008897 0.000024474 0.000009924 236.1806999999999 AuxInfo=1/0/N:16,17,12,13,14,15,19,7,8,11,9,10,18,5,3,4,6,2,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:13.3,18.1/rA:51OO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s4s5;s3;s4;s5;s9;s9;s10;s10;s11;s11;s1s2;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228316 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,19,7,8,11,9,10,18,5,3,4,6,2,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:13.3,18.1/rA:51OO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s4s5;s3;s4;s5;s9;s9;s10;s10;s11;s11;s1s2;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9541.inp" -scrdir="/scratch/" chk=000228316-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 000228316 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000328 0.000092 0.094537 0.024250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.727097e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.3418683692 254 584 254 75 75 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 51 51 51 1.00e+00 60 F C17H32O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:16,17,12,13,14,15,19,7,8,11,9,10,18,5,3,4,6,2,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:13.3,18.1/rA:51OO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s4s5;s3;s4;s5;s9;s9;s10;s10;s11;s11;s1s2;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3781955 0.2692770 0.2318734 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= 15931 NPrTT= 78310 LenC2= 14664 LenP2D= 46223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.18D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 247 247 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.812025099166 -816.010022511435 -0.197997412270 -816.166837574055 -0.156815062620 -814.708483048913 1.458354525143 -816.205195292607 -1.496712243695 -816.364101089025 -0.158905796417 -816.368866090113 -0.004765001088 -816.369905457881 -0.001039367768 -816.369986084374 -0.000080626493 -816.370536966164 -0.000550881790 -816.370534617265 0.000002348899 -816.370538102475 -0.000003485211 -816.370538236541 -0.000000134066 -816.370538388880 -0.000000152339 -816.370538393588 -0.000000004708 -816.370538393853 -0.000000000265 -816.370538393859 -0.000000000006 -816.370538394 17 8.119748500678e+02 -5.175087832074e+03 1.908400575243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 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= 32385 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715481. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.79D+02 3.96D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.04D+01 1.71D+00. 153 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.21D-01 3.10D-02. 153 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.03D-05 4.07D-04. 61 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.52D-09 2.43D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.44D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 676 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.504 1.343 186.364 -0.367 -1.615 173.525 305.107 17.607 291.075 3.212 -9.692 293.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5894.600S Sat Jan 6 21:56:33 2018 -18.79593 -18.75222 -10.02433 -9.94289 -9.90477 -9.90107 -9.89903 -9.89733 -9.89703 -9.89639 -9.89211 -9.88056 -9.87958 -9.87871 -9.87767 -9.87724 -9.87668 -9.87655 -9.87635 -0.99686 -0.92061 -0.76597 -0.72592 -0.72481 -0.69223 -0.67757 -0.64894 -0.64571 -0.60810 -0.60799 -0.60702 -0.56355 -0.55299 -0.53203 -0.50909 -0.50172 -0.48290 -0.45527 -0.44604 -0.42499 -0.41825 -0.40480 -0.40079 -0.39437 -0.39216 -0.37957 -0.37817 -0.37469 -0.37331 -0.36353 -0.35295 -0.34797 -0.34165 -0.33692 -0.33411 -0.33306 -0.32958 -0.32710 -0.31923 -0.31281 -0.30889 -0.30488 -0.29628 -0.29404 -0.28958 -0.28314 -0.28009 -0.27795 -0.27374 -0.27086 -0.25489 -0.25240 -0.24328 -0.23500 -0.22053 -0.03923 0.05273 0.06864 0.08233 0.08481 0.09296 0.09579 0.10147 0.11044 0.11203 0.11584 0.11965 0.12067 0.12806 0.12950 0.13378 0.13726 0.13940 0.14362 0.14676 0.15073 0.15232 0.15517 0.15847 0.16287 0.16442 0.16874 0.17249 0.17465 0.17846 0.18048 0.18592 0.18908 0.19061 0.19502 0.20004 0.20768 0.20978 0.21472 0.21797 0.22275 0.22575 0.22853 0.23628 0.24178 0.24862 0.25454 0.25705 0.25904 0.26220 0.27007 0.27590 0.28148 0.28606 0.29321 0.29724 0.30650 0.30914 0.31579 0.31835 0.33515 0.34154 0.34386 0.34674 0.34930 0.35609 0.36613 0.36693 0.36958 0.37377 0.38316 0.39240 0.40252 0.40898 0.41458 0.42593 0.42846 0.43745 0.44706 0.45787 0.46666 0.47239 0.47642 0.48845 0.50089 0.51168 0.51492 0.53069 0.53287 0.54119 0.54683 0.56696 0.57129 0.57943 0.60192 0.61740 0.63589 0.64904 0.67847 0.70902 0.72119 0.74927 0.76163 0.77086 0.78278 0.83554 0.84921 0.86041 0.86789 0.88007 0.89349 0.90939 0.91665 0.92893 0.95206 0.95549 0.96918 0.99878 1.00272 1.02301 1.04235 1.05294 1.05662 1.05899 1.06944 1.08022 1.08594 1.08830 1.09587 1.10381 1.10783 1.11786 1.12708 1.12989 1.13653 1.15085 1.15657 1.16260 1.16668 1.17545 1.19191 1.20035 1.20554 1.23847 1.24029 1.25110 1.26722 1.30309 1.31608 1.32889 1.35637 1.36624 1.38713 1.40425 1.43549 1.52664 1.54915 1.59045 1.70384 1.82753 22.37559 22.45247 22.53707 22.55978 22.60454 22.61178 22.64311 22.64722 22.65507 22.65846 22.66649 22.68828 22.69677 22.70568 22.71349 22.73695 22.75652 41.53972 41.55619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.295640 -0.255355 -0.082985 -0.078974 0.005415 -0.142088 -0.529264 -0.557735 -0.063215 -0.039576 -0.039083 -0.739980 -0.743482 -0.746006 -0.757405 -0.744622 -0.745314 0.291994 -0.769060 0.217528 0.208141 0.193829 0.292703 0.210156 0.211743 0.209182 0.224414 0.212054 0.223436 0.198364 0.222442 0.212334 0.213125 0.209477 0.228999 0.215520 0.226497 0.211740 0.205131 0.210915 0.204869 0.244738 0.205892 0.209914 0.225354 0.206230 0.209347 0.228065 0.248889 0.245141 0.246206 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 O O C C C C C C C C C C C C C C C C C -0.295640 -0.255355 0.134543 0.129166 0.199244 0.150615 -0.107365 -0.124139 0.148840 0.183860 0.159281 -0.092080 -0.089486 -0.102638 -0.096883 -0.103462 -0.101672 0.291994 -0.028823 0.00000 -6.07458025e-01 -4.43520742e-01 1.56536430e-01 2.02504138e+02 1.34260261e+00 1.86364238e+02 -3.66759462e-01 -1.61516987e+00 1.73524898e+02 -22.3240 -20.2967 -0.0007 0.0001 0.0006 5.2300 14.5612 24.4112 32.8237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3895 23.1715 32.6520 40.5456 43.8883 45.5595 75.5624 80.3336 93.4880 117.0827 136.8767 167.8912 191.8711 196.2456 208.6458 215.6586 219.0921 229.8123 240.3149 277.3234 280.2956 299.7095 307.3710 314.7180 361.0988 366.6632 379.1980 411.1647 415.1446 422.1758 443.2192 467.4513 482.4873 498.4742 511.2893 576.5444 593.6974 612.4325 674.8526 779.9574 801.7104 839.5565 850.3465 871.1142 881.5233 888.6787 902.9660 912.7318 913.7837 918.3696 919.8793 938.6104 952.9186 954.1147 956.4007 973.0749 982.2317 998.4575 1045.0777 1054.8328 1065.3018 1079.0163 1085.1346 1091.7846 1099.8758 1129.9692 1148.6131 1155.6816 1166.2614 1169.0040 1170.8869 1179.4767 1185.0195 1204.5969 1236.4066 1247.4253 1262.2017 1270.8298 1280.8761 1301.3186 1306.1332 1315.4919 1316.6755 1318.0417 1326.8608 1334.1503 1336.6224 1339.8406 1346.3641 1365.1921 1371.0933 1378.4614 1379.9510 1381.6197 1384.3025 1394.9760 1398.9655 1400.4743 1454.0483 1455.6438 1459.1344 1462.7429 1464.8765 1468.0942 1468.4049 1477.7985 1480.0748 1480.4532 1481.8640 1484.0337 1486.7733 1498.5105 1499.4936 1502.3647 1631.4402 2925.7676 2935.1996 2947.8572 2958.6671 2966.3296 2968.2143 2968.3306 2970.1354 2972.0766 2972.9771 2975.7156 2980.6039 2983.6062 2990.7608 3006.6919 3055.0240 3056.3011 3057.6211 3061.7660 3063.3760 3063.6132 3063.9766 3069.2077 3071.3405 3072.6411 3077.0353 3079.2863 3081.6029 3082.8248 3087.9624 3095.1191 3136.4336 1.1227 6.0289 3.1289 2.5104 2.7007 2.8551 2.6501 3.1069 2.8642 3.0025 2.7978 1.8276 1.3215 2.3171 1.1519 1.2666 1.3078 1.4595 1.5141 1.9542 3.0392 2.2637 2.6127 2.5544 2.4926 2.3841 2.2014 2.3886 2.2280 2.1964 2.4648 3.0867 2.8873 2.4676 2.7127 3.3431 3.4408 4.7432 3.2531 2.2910 2.9005 2.9204 2.7638 2.3816 2.4022 2.0715 2.1451 1.3931 1.4199 1.3022 1.6322 1.8538 1.4511 1.4631 1.4554 1.9844 2.1315 1.7531 1.6256 1.6102 1.6394 2.2372 2.0057 2.0828 2.4940 2.1511 1.9418 2.3867 1.8815 1.8109 1.8440 2.2839 1.6615 3.7134 1.4060 1.5333 1.3295 1.3441 1.2992 1.3209 1.3072 1.4150 1.3517 1.3920 1.3664 1.5504 1.3618 1.3677 1.4648 1.3478 1.3778 1.2189 1.2165 1.2355 1.2377 1.2044 1.1977 1.2024 1.0784 1.0691 1.0466 1.0681 1.0520 1.0570 1.0541 1.0463 1.0544 1.0478 1.0538 1.0557 1.0565 1.0474 1.0480 1.0509 10.2847 1.0793 1.0802 1.0843 1.0798 1.0375 1.0555 1.0383 1.0515 1.0377 1.0361 1.0372 1.0793 1.0766 1.0733 1.0362 1.0981 1.0985 1.0954 1.0957 1.0981 1.0987 1.0977 1.0984 1.0985 1.0987 1.0982 1.0969 1.0972 1.0965 1.0858 1.0973 1.1012 0.0003 0.0019 0.0020 0.0024 0.0031 0.0035 0.0089 0.0118 0.0147 0.0243 0.0309 0.0304 0.0287 0.0526 0.0295 0.0347 0.0370 0.0454 0.0515 0.0886 0.1407 0.1198 0.1454 0.1491 0.1915 0.1888 0.1865 0.2379 0.2262 0.2306 0.2853 0.3974 0.3960 0.3613 0.4178 0.6547 0.7146 1.0482 0.8729 0.8212 1.0984 1.2128 1.1775 1.0648 1.0998 0.9639 1.0305 0.6838 0.6985 0.6471 0.8137 0.9622 0.7764 0.7847 0.7844 1.1071 1.2116 1.0297 1.0461 1.0556 1.0962 1.5347 1.3915 1.4627 1.7776 1.6183 1.5094 1.8781 1.5078 1.4580 1.4895 1.8720 1.3747 3.1747 1.2664 1.4057 1.2479 1.2790 1.2559 1.3179 1.3139 1.4427 1.3806 1.4248 1.4174 1.6259 1.4334 1.4466 1.5644 1.4800 1.5260 1.3646 1.3649 1.3895 1.3975 1.3809 1.3811 1.3894 1.3434 1.3347 1.3128 1.3465 1.3301 1.3423 1.3391 1.3462 1.3609 1.3530 1.3635 1.3698 1.3760 1.3857 1.3884 1.3975 16.1281 5.4434 5.4830 5.5515 5.5690 5.3787 5.4788 5.3903 5.4651 5.4004 5.3956 5.4113 5.6492 5.6464 5.6561 5.5194 6.0382 6.0455 6.0338 6.0517 6.0717 6.0755 6.0714 6.0961 6.1051 6.1117 6.1265 6.1278 6.1389 6.1396 6.0999 6.1932 6.3824 1.9990 1.3476 0.5978 0.0709 0.0745 0.2262 1.4325 0.1137 0.4925 0.0637 0.5857 0.2421 0.0700 4.0049 0.3722 0.4790 0.1683 0.7883 1.8902 0.2010 2.9398 0.0608 0.8522 0.9992 0.5422 1.5519 0.6256 0.7615 0.1110 0.9374 1.3550 6.2923 2.6453 0.8561 0.8775 3.3514 2.1916 3.9924 0.3044 0.3606 2.6295 2.7831 7.0309 11.2769 8.1415 5.1944 21.1409 14.9905 8.2454 16.6911 47.2663 5.5061 3.2815 2.3095 1.5405 20.7726 0.6897 38.0444 6.8325 3.5326 4.1726 5.5156 3.6211 6.5638 2.6088 6.0410 40.3047 21.1159 8.8432 6.5479 2.4226 29.6634 4.6469 343.9619 2.1340 0.2439 2.3632 1.8647 2.5219 2.5668 0.3718 1.3517 2.8502 4.0963 3.0290 1.1097 4.1133 2.9622 0.2132 9.0671 2.5126 6.6887 17.9573 48.3694 41.9201 20.1231 13.8082 21.0093 4.1312 13.7160 14.7553 11.0068 3.4032 3.2395 1.6577 4.3519 4.9242 4.7753 4.0529 10.2985 18.3266 22.4453 25.7991 17.5621 169.5781 2.9737 13.6170 22.6179 6.4808 26.9552 20.4523 29.7898 37.6293 39.4549 31.6947 27.8060 31.6140 17.6197 63.3646 4.6320 3.7204 3.1232 20.9794 26.3779 51.5471 15.5178 140.4252 63.7171 25.1389 70.3544 89.8883 52.8411 52.3167 12.9757 4.1288 7.1637 9.9853 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.03 -0.04 -0.02 0.00 0.00 0.00 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