Gaussian 09 GINC-KIMIK2027 CBGUSER 000232203 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 382.56049999999976 0 1 AuxInfo=1/0/N:14,15,13,12,16,17,10,24,22,19,11,9,8,25,23,21,20,18,7,3,2,1,5,4,6/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:48ClClClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s8;s9;s11s12;s7;s7;s11;s4s16;s4s5;s6s18;s6;s1s20;s20;s2s22;s21;s3s23s24;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21948.inp" -scrdir="/scratch/" chk=000232203.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 000232203 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 21 23 25 17 18 18 19 20 8 9 14 15 10 11 26 10 12 27 28 29 13 16 30 13 31 32 33 34 35 36 37 38 39 40 17 41 42 43 44 19 45 46 21 22 24 23 47 25 25 48 1.7085 1.7123 1.7106 1.4684 1.3647 1.2067 1.4391 1.3812 1.5777 1.5758 1.5206 1.5315 1.5569 1.5441 1.0931 1.5579 1.5348 1.0931 1.0937 1.0917 1.5567 1.5413 1.1173 1.5489 1.1051 1.1058 1.1078 1.1036 1.0959 1.0965 1.095 1.0952 1.0951 1.0955 1.5224 1.1099 1.1085 1.1037 1.1051 1.5251 1.1055 1.1153 1.4154 1.3974 1.3923 1.3977 1.0959 1.4001 1.4011 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 8 8 8 9 9 14 7 7 7 10 10 11 7 7 7 10 10 12 8 8 8 9 9 28 8 8 8 13 13 16 9 9 9 13 13 31 11 11 11 12 12 33 7 7 7 35 35 36 7 7 7 38 38 39 11 11 11 17 17 41 4 4 4 16 16 43 4 4 5 6 6 6 18 18 45 6 6 21 1 1 20 20 20 23 2 2 22 21 21 25 3 3 23 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 9 14 15 14 15 15 10 11 26 11 26 26 10 12 27 12 27 27 9 28 29 28 29 29 13 16 30 16 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 5 19 19 18 45 46 45 46 46 21 22 22 20 24 24 23 47 47 22 25 25 25 48 48 23 24 24 118.2561 118.9861 84.9438 118.7893 112.1038 118.5052 112.3615 108.6001 88.2068 110.459 116.1061 109.2385 117.0937 113.2092 88.2399 110.712 116.5184 108.4753 117.2954 113.0727 86.2522 114.463 116.6147 114.5351 116.4292 107.6558 111.0947 109.8368 107.8534 111.233 108.5246 108.1823 112.0689 109.7618 109.4718 110.3211 109.1509 105.872 115.0389 109.1611 109.1937 108.0069 109.3245 105.7016 111.0327 110.8166 113.1695 107.5597 107.1816 106.8041 111.1262 112.5871 111.0363 107.1693 107.5784 107.0897 111.7159 110.1609 109.8992 109.9766 109.5016 105.3932 109.0292 108.6317 100.7276 113.1925 113.5757 110.8468 123.6763 108.018 128.2738 111.0879 111.8047 100.8374 110.8766 111.6059 110.2616 112.7752 126.3523 120.8621 119.539 120.2304 120.2304 118.3136 121.5578 120.068 119.2225 119.6748 121.1026 118.9872 120.5603 120.4519 120.111 119.3911 120.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 18 18 18 17 17 20 20 20 19 19 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 7 7 7 11 11 11 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 10 10 10 27 27 27 8 8 8 16 16 16 30 30 30 8 8 8 13 13 13 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 41 41 41 42 42 42 4 4 4 5 5 5 6 6 22 22 6 6 21 21 1 1 20 20 20 20 47 47 2 2 22 22 21 21 48 48 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 17 17 17 18 18 19 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 16 43 44 5 19 18 45 46 21 22 10 11 26 10 11 26 10 11 26 10 12 27 10 12 27 10 12 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 28 29 9 28 29 9 28 29 13 16 30 13 16 30 13 16 30 8 28 29 8 28 29 8 28 29 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 17 41 42 17 41 42 17 41 42 11 33 34 11 33 34 11 33 34 4 43 44 4 43 44 4 43 44 6 45 46 6 45 46 1 24 1 24 23 47 23 47 25 48 25 48 2 25 2 25 3 24 3 24 3 23 3 23 -81.1309 42.6426 159.1368 0.8148 178.9109 82.3634 -42.0835 -159.2356 162.9928 -18.1813 26.0033 -83.8843 145.4819 145.8747 35.9871 -94.6468 -86.1013 164.0111 33.3772 -25.9853 83.1217 -145.8137 -146.1254 -37.0184 94.0461 85.8583 -165.0348 -33.9702 69.5417 -170.9862 -51.0433 170.1439 -70.384 49.5589 -60.0974 59.3747 179.3177 -73.5001 46.7315 166.7975 -167.182 -46.9505 73.1156 59.7449 179.9765 -59.9575 -26.2749 89.0267 -144.0555 84.7926 -159.9058 -32.988 -144.8624 -29.5609 97.3569 59.1277 -177.3801 -59.6891 -36.3134 87.1788 -155.1302 -168.7292 -45.237 72.454 26.3084 -88.9235 144.264 -84.9638 159.8043 32.9919 145.4393 30.2074 -96.605 -58.0485 64.8973 -179.301 37.2135 160.1593 -84.039 169.1156 -67.9386 47.863 -20.0843 101.4848 -143.4073 -142.7739 -21.2048 93.9031 98.3283 -140.1026 -24.9947 170.9404 -66.5145 49.1833 -65.6485 56.8967 172.5945 53.4541 175.9993 -68.3029 19.6687 -102.5243 142.9221 -102.9603 134.8467 20.2931 141.1059 18.9129 -95.6407 -169.8736 69.0999 -58.4451 67.476 -53.5505 178.9045 -47.8875 -168.9141 63.5409 110.8552 -124.1744 -0.8279 -71.163 53.8074 177.1539 -0.7142 179.1431 -179.6126 0.2447 -179.4666 -2.2958 -0.7277 176.4431 -179.6467 0.0894 0.497 -179.7669 -179.6314 0.4792 3.1543 -176.7351 0.1939 -179.6309 -179.9172 0.258 179.4276 -0.7463 -0.3087 179.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 21736 NPrTT= 106621 LenC2= 15876 LenP2D= 47649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00220 0.00303 0.00358 0.00440 0.00488 0.00548 0.00816 0.00845 0.01879 0.01917 0.01980 0.02050 0.02064 0.02090 0.02099 0.02103 0.02130 0.02147 0.02151 0.02194 0.02420 0.02711 0.02786 0.02901 0.03108 0.03520 0.03602 0.03677 0.03748 0.04049 0.04419 0.04560 0.04782 0.04804 0.04883 0.05024 0.05107 0.05326 0.05339 0.05345 0.05522 0.05599 0.05708 0.05857 0.06332 0.06853 0.06895 0.07140 0.07310 0.07924 0.08150 0.08253 0.08643 0.08816 0.09424 0.10179 0.10951 0.11620 0.11713 0.12050 0.12218 0.13732 0.14315 0.14495 0.15818 0.15945 0.15992 0.16000 0.16003 0.16004 0.16038 0.16347 0.18864 0.20339 0.20826 0.21216 0.22470 0.22584 0.22989 0.23479 0.23667 0.24172 0.24188 0.24780 0.24958 0.24983 0.25022 0.25187 0.25472 0.25924 0.26212 0.26849 0.27169 0.27744 0.28665 0.29124 0.29801 0.30035 0.30400 0.30636 0.31899 0.32176 0.32643 0.32769 0.32842 0.33044 0.33082 0.33127 0.33175 0.33274 0.33283 0.33728 0.34099 0.34140 0.34186 0.34210 0.34237 0.34251 0.34305 0.34402 0.34456 0.34465 0.34549 0.34587 0.34739 0.35315 0.36228 0.40675 0.41193 0.42626 0.45269 0.46017 0.46121 0.48800 0.50894 0.52734 0.96482 RFO step: Lambda=-1.91732050D-08. 1 2 0.00103862 0.00000044 0.00000025 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 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 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2.97346 2.93478 2.09058 2.97146 2.92212 2.08767 2.08090 2.08475 2.96772 2.93417 2.09815 2.95678 2.09121 2.09281 2.09275 2.09135 2.09288 2.09223 2.08414 2.09234 2.08602 2.09206 2.89776 2.09289 2.09335 2.08445 2.08325 2.89586 2.09375 2.07724 2.68341 2.67300 2.65339 2.66195 2.06470 2.66290 2.66653 2.06497 2.03820 2.08568 1.48621 2.07886 1.95077 2.07809 1.95386 1.89040 1.53162 1.94024 2.03463 1.91581 2.06300 1.94307 1.53179 1.93286 2.03770 1.90144 2.06669 1.95371 1.50325 1.97113 2.05157 1.97542 2.04495 1.89547 1.92194 1.93108 1.88101 1.94516 1.91045 1.87236 1.94264 1.91302 1.91179 1.94028 1.89741 1.85651 2.00138 1.87560 1.92777 1.88581 1.91793 1.84804 1.92793 1.92485 1.98150 1.87340 1.87724 1.87479 1.92977 1.96927 1.92758 1.87787 1.87846 1.87755 1.95709 1.91319 1.90748 1.91106 1.89527 1.87799 1.93071 1.88543 1.80384 1.95631 1.95135 1.92931 2.17671 1.91568 2.19077 1.95814 1.93043 1.83563 1.90974 1.91183 1.91677 2.03471 2.17386 2.07451 2.09218 2.07844 2.11253 2.09443 2.09853 2.08742 2.06190 2.11455 2.10662 2.08918 2.09782 2.09612 2.12574 2.06865 2.08879 -1.53924 0.60792 2.65277 -0.03330 3.09949 1.58156 -0.55614 -2.62457 2.76664 -0.39064 0.46875 -1.45726 2.57379 2.57569 0.64969 -1.60245 -1.48112 2.87606 0.62393 -0.46908 1.44082 -2.57924 -2.57675 -0.66685 1.59628 1.47765 -2.89563 -0.63250 1.19302 -3.02209 -0.91724 2.96400 -1.25111 0.85374 -1.06119 1.00688 3.11174 -1.29756 0.80640 2.90840 -2.93126 -0.82729 1.27471 1.02642 3.13039 -1.05080 -0.47306 1.50906 -2.54549 1.47665 -2.82441 -0.59577 -2.55252 -0.57040 1.65824 1.07511 -3.04992 -1.00780 -0.59036 1.56779 -2.67327 -2.90813 -0.74998 1.29214 0.47281 -1.50510 2.55144 -1.46773 2.83754 0.61090 2.55690 0.57899 -1.64766 -1.06446 1.08920 3.11994 0.59236 2.74602 -1.50643 2.91174 -1.21779 0.81295 -0.44212 1.65451 -2.62049 -2.59207 -0.49543 1.51275 1.62277 -2.56378 -0.55560 3.05418 -1.10261 0.95168 -1.08428 1.04212 3.09641 1.00674 3.13314 -1.09576 0.44301 -1.64796 2.62654 -1.69503 2.49720 0.48851 2.55027 0.45930 -1.54938 -3.03099 1.14674 -1.03081 1.12458 -0.98088 3.12476 -0.92142 -3.02688 1.07875 2.16721 -1.96660 0.13552 -0.98328 1.16611 -3.01496 -0.00782 -3.14073 -3.13466 0.01561 3.13073 -0.09167 -0.02688 3.03391 -3.12799 0.00109 0.00499 3.13407 -3.13971 0.01792 0.08217 -3.04339 0.01546 -3.12212 3.14052 0.00294 3.13115 -0.01432 0.00206 3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.005978 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.905667e-08 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 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 21 23 25 17 18 18 19 20 8 9 14 15 10 11 26 10 12 27 28 29 13 16 30 13 31 32 33 34 35 36 37 38 39 40 17 41 42 43 44 19 45 46 21 22 24 23 47 25 25 48 1.8086 1.8096 1.8085 1.503 1.3845 1.2528 1.4679 1.3982 1.5871 1.5878 1.54 1.5466 1.5735 1.553 1.1063 1.5724 1.5463 1.1047 1.1012 1.1032 1.5705 1.5527 1.1103 1.5647 1.1066 1.1075 1.1074 1.1067 1.1075 1.1072 1.1029 1.1072 1.1039 1.1071 1.5335 1.1075 1.1078 1.103 1.1024 1.5324 1.108 1.0992 1.42 1.4145 1.4041 1.4086 1.0926 1.4091 1.4111 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 19 8 8 8 9 9 14 7 7 7 10 10 11 7 7 7 10 10 12 8 8 8 9 9 28 8 8 8 13 13 16 9 9 9 13 13 31 11 11 11 12 12 33 7 7 7 35 35 36 7 7 7 38 38 39 11 11 11 17 17 41 4 4 4 16 16 43 4 4 5 6 6 6 18 18 45 6 6 21 1 1 20 20 20 23 2 2 22 21 21 25 3 3 23 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 9 14 15 14 15 15 10 11 26 11 26 26 10 12 27 12 27 27 9 28 29 28 29 29 13 16 30 16 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 5 19 19 18 45 46 45 46 46 21 22 22 20 24 24 23 47 47 22 25 25 25 48 48 23 24 24 116.7805 119.4927 85.1543 119.1099 111.7712 119.0625 111.9492 108.313 87.7549 111.1669 116.5736 109.7703 118.1988 111.3324 87.7663 110.7464 116.7541 108.9424 118.4142 111.9355 86.1277 112.9402 117.5437 113.187 117.1638 108.6038 110.121 110.6428 107.7757 111.4486 109.4564 107.2793 111.3077 109.6089 109.5344 111.1672 108.715 106.3714 114.6679 107.4646 110.4503 108.051 109.8905 105.8876 110.4644 110.2846 113.5307 107.3379 107.5576 107.4175 110.5683 112.8308 110.4425 107.5936 107.6277 107.5753 112.1406 109.6178 109.2913 109.4918 108.5866 107.6003 110.6168 108.0295 103.3535 112.0893 111.805 110.5406 124.7112 109.7608 125.5259 112.1986 110.6025 105.1719 109.4168 109.5387 109.8271 116.5828 124.5475 118.8637 119.8725 119.0838 121.0419 119.9962 120.2346 119.608 118.1371 121.154 120.7023 119.695 120.1979 120.1033 121.7945 118.5223 119.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 18 18 18 17 17 20 20 20 19 19 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 7 7 7 11 11 11 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 10 10 10 27 27 27 8 8 8 16 16 16 30 30 30 8 8 8 13 13 13 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 41 41 41 42 42 42 4 4 4 5 5 5 6 6 22 22 6 6 21 21 1 1 20 20 20 20 47 47 2 2 22 22 21 21 48 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 17 17 17 18 18 19 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 16 43 44 5 19 18 45 46 21 22 10 11 26 10 11 26 10 11 26 10 12 27 10 12 27 10 12 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 28 29 9 28 29 9 28 29 13 16 30 13 16 30 13 16 30 8 28 29 8 28 29 8 28 29 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 17 41 42 17 41 42 17 41 42 11 33 34 11 33 34 11 33 34 4 43 44 4 43 44 4 43 44 6 45 46 6 45 46 1 24 1 24 23 47 23 47 25 48 25 48 2 25 2 25 3 24 3 24 3 23 3 -88.1917 34.8317 151.9936 -1.9054 177.5849 90.6294 -31.8492 -150.3637 158.4724 -22.4318 26.858 -83.4961 147.4647 147.5739 37.2198 -91.8194 -84.8625 164.7835 35.7443 -26.8776 82.55 -147.7836 -147.6378 -38.2102 91.4562 84.6628 -165.9096 -36.2432 68.3648 -173.1429 -52.5449 169.8335 -71.6742 48.9238 -60.7931 57.6991 178.2971 -74.3484 46.1998 166.6354 -167.9537 -47.4055 73.0301 58.8073 179.3554 -60.209 -27.1043 86.4662 -145.8401 84.6055 -161.8239 -34.1303 -146.2454 -32.6748 95.0188 61.6005 -174.7458 -57.7388 -33.8242 89.8295 -153.1635 -166.6238 -42.9701 74.0369 27.0905 -86.2377 146.1821 -84.0965 162.5753 34.9951 146.5039 33.1757 -94.4045 -60.9835 62.4111 178.7634 33.9465 157.3412 -86.3066 166.8342 -69.7711 46.5811 -25.3296 94.7998 -150.1379 -148.5134 -28.3841 86.6783 92.9809 -146.8897 -31.8274 174.995 -63.1709 54.5306 -62.1192 59.7148 177.4163 57.6824 179.5165 -62.782 25.3763 -94.4274 150.4787 -97.1247 143.0716 27.9777 146.1119 26.3082 -88.7857 -173.6576 65.7078 -59.0571 64.4364 -56.1982 179.0368 -52.7854 -173.42 61.815 124.1064 -112.7454 7.6989 -56.4084 66.7399 -172.8158 -0.4528 -179.9569 -179.6023 0.8936 179.3827 -5.2497 -1.5407 173.827 -179.2209 0.0614 0.2871 179.5693 -179.8896 1.0284 4.7136 -174.3684 0.8852 -178.8868 179.9393 0.1673 179.3998 -0.8208 0.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.56049999999976 AuxInfo=1/0/N:14,15,13,12,16,17,10,24,22,19,11,9,8,25,23,21,20,18,7,3,2,1,5,4,6/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:48ClClClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s8;s9;s11s12;s7;s7;s11;s4s16;s4s5;s6s18;s6;s1s20;s20;s2s22;s21;s3s23s24;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207038 0.000000 5.377011 3.106062 0.000000 5.849653 6.833532 8.500830 0.000000 5.687302 4.753423 6.800658 2.268234 0.000000 2.800559 5.166682 5.867145 3.286990 3.108822 0.000000 12.082111 10.905437 13.473538 6.304806 6.860362 9.442348 0.000000 10.707062 9.589983 12.142251 4.937581 5.482941 8.008223 1.577671 0.000000 11.973134 10.097093 12.763584 6.448525 6.477453 9.346905 1.575777 2.129298 0.000000 11.117950 9.080732 11.836608 5.638367 5.556339 8.394922 2.181579 1.556911 1.557890 0.000000 9.541182 8.909869 11.236594 3.808276 4.496263 6.953048 2.564392 1.544054 2.826168 2.528297 0.000000 11.235841 9.559644 12.042350 5.967093 5.892563 8.763779 2.559182 2.812279 1.534805 2.509597 2.619814 0.000000 9.767817 8.653771 10.975019 4.467220 4.585351 7.313038 3.023956 2.556868 2.557568 2.771276 1.556694 1.548914 0.000000 12.333079 11.750579 14.126979 6.601552 7.452142 9.837084 1.520620 2.666840 2.661284 3.569930 2.978192 2.978790 3.310659 0.000000 13.264490 11.928237 14.607329 7.454349 8.039983 10.563121 1.531513 2.579333 2.581646 2.926906 3.912637 3.910564 4.518304 2.478596 0.000000 8.189181 7.762121 10.011907 2.435497 3.215291 5.521273 3.927494 2.524826 4.076878 3.272576 1.541268 3.862550 2.556690 4.461510 5.082961 0.000000 7.061452 7.489723 9.361019 1.468370 2.744324 4.590435 5.091359 3.882855 5.214961 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12.866611 7.886462 6.986419 4.649576 3.723072 1.419980 0.000000 4.111131 2.768228 4.128823 4.803698 3.148580 2.489796 9.930412 8.488330 9.425569 8.362097 7.648620 8.887153 7.638166 10.667770 10.990848 6.324129 5.790514 3.437164 2.963493 1.414502 2.440561 0.000000 4.613050 1.809593 2.818117 6.182986 4.351109 3.755302 10.972124 9.563137 10.330830 9.261867 8.799042 9.798983 8.663477 11.785320 11.999303 7.544326 7.087805 4.805150 4.355010 2.444868 2.804498 1.408641 0.000000 2.776959 4.118680 2.774698 6.984582 5.615439 3.700128 12.608729 11.191511 12.108279 11.130116 10.218307 11.423659 10.133314 13.219792 13.734695 8.892574 8.091158 5.735471 4.907730 2.458495 1.404123 2.827145 2.438445 0.000000 4.095011 2.810453 1.808520 7.150302 5.455571 4.231024 12.269984 10.864566 11.643851 10.617113 10.019357 11.034763 9.860609 13.014497 13.336749 8.744847 8.138927 5.802077 5.163239 2.835395 2.434271 2.448847 1.409126 1.411065 0.000000 11.128588 9.630533 12.469973 5.018082 5.914734 8.187308 2.305125 1.106284 3.148931 2.311908 2.210346 3.935219 3.524426 3.299914 2.790582 2.691843 4.138848 5.783496 6.849154 8.930252 10.331979 8.564365 9.678918 11.271320 10.977936 0.000000 13.279116 10.585826 13.600948 7.612778 7.531521 10.460867 2.306721 3.149673 1.104747 2.312194 3.956769 2.210872 3.531697 3.298462 2.800201 5.223244 6.334319 8.022700 9.414966 10.895208 12.242749 10.244361 11.064421 12.931804 12.390216 4.048215 0.000000 12.137294 9.216149 12.352052 6.517069 6.507030 9.209216 2.666602 2.244813 2.246913 1.101159 3.517265 3.504102 3.863594 4.201166 2.784238 4.157357 5.601340 6.832596 7.994160 9.612861 11.018484 8.892454 9.729694 11.702437 11.115301 2.586972 2.594556 0.000000 10.676311 7.830678 10.876251 5.315355 4.937190 7.811618 3.182040 2.301827 2.296412 1.103194 2.744568 2.719724 2.653496 4.469165 4.024927 3.157034 4.380716 5.450765 6.733653 8.150667 9.529317 7.426510 8.261520 10.190635 9.621025 2.977854 2.970386 1.790162 0.000000 10.261571 9.816161 12.297322 4.105673 5.255195 7.510344 2.777440 2.167341 3.445727 3.461389 1.110298 3.161942 2.204712 2.650713 4.109510 2.160482 2.754076 5.120476 6.414006 8.418703 9.717819 8.324251 9.543101 10.776002 10.700869 2.616249 4.510372 4.355887 3.810503 0.000000 12.183067 10.566772 13.219207 6.639322 6.739065 9.556572 2.830032 3.483249 2.182735 3.472194 3.214014 1.106620 2.218835 2.720891 4.161872 4.626086 5.169757 7.193429 8.696593 10.138251 11.389346 9.748277 10.689937 12.198318 11.880891 4.554134 2.613217 4.370904 3.799743 3.385866 0.000000 11.617485 9.214515 11.976181 6.488054 6.004237 9.000873 3.541045 3.698055 2.182402 2.998686 3.500753 1.107464 2.187835 4.088391 4.756385 4.558473 5.174779 6.709238 8.208184 9.358695 10.607251 8.765768 9.549230 11.257056 10.775271 4.786559 2.468809 3.868443 2.869277 4.147398 1.772555 0.000000 9.435484 7.625748 10.270493 4.211787 3.786420 6.739106 3.853825 3.072358 3.085089 2.880497 2.176394 2.179082 1.107427 4.448622 5.242414 2.573328 3.004894 4.403349 5.907275 7.196352 8.484249 6.726051 7.677272 9.251511 8.894597 3.940363 3.955674 3.927520 2.334340 3.038021 3.038893 2.313152 0.000000 9.872311 9.044479 11.419783 4.495177 4.691477 7.322460 3.817523 3.468605 3.468867 3.855745 2.214871 2.202541 1.106688 3.751387 5.361191 3.060258 3.037342 5.057016 6.564746 7.996804 9.203209 7.796061 8.852868 10.107669 9.954297 4.363163 4.358922 4.954402 3.740725 2.396111 2.393810 2.722308 1.766963 0.000000 12.979174 12.271557 14.931930 6.765859 7.955075 10.215441 2.188799 3.037233 3.622153 4.245035 3.386748 4.028137 4.142403 1.107500 2.751191 4.676985 5.501198 7.822945 9.042378 11.134262 12.453238 10.979749 12.164121 13.504481 13.374806 3.290370 4.261414 4.733405 5.134254 2.765635 3.772927 5.117069 5.159256 4.416218 0.000000 13.881523 12.646014 15.398203 7.793264 8.573146 11.128897 2.186251 3.623363 3.059786 4.254835 4.055038 3.433040 4.183766 1.107159 2.722471 5.568476 6.391267 8.684760 10.040260 11.917318 13.233214 11.631974 12.709585 14.184048 13.945335 4.249802 3.309924 4.733723 5.150134 3.716168 2.885509 4.366108 5.201863 4.459675 1.784146 0.000000 12.212801 11.431896 14.008794 6.215261 7.070959 9.531349 2.223553 2.969125 2.945510 3.882845 2.720002 2.682096 2.835331 1.102878 3.496975 4.199033 4.771518 7.140734 8.517090 10.368285 11.644870 10.191395 11.322240 12.640603 12.496761 3.707741 3.668972 4.689204 4.530375 2.195606 2.214661 3.740572 3.936028 2.888184 1.783207 1.781333 0.000000 13.855466 12.225960 15.165970 7.645635 8.588330 10.936741 2.195698 2.965521 3.553306 3.689045 4.249102 4.764950 5.147464 2.737892 1.107215 5.297804 6.588315 8.510857 9.613587 11.705519 13.102199 11.323744 12.400424 14.040325 13.718414 2.799125 3.883205 3.540703 4.767459 4.208182 4.922054 5.674756 5.878802 5.866577 2.520641 3.051196 3.776785 0.000000 13.709241 11.271736 14.364356 7.716445 8.188572 10.755837 2.221560 2.775517 2.787937 2.661629 4.289228 4.289514 4.894320 3.491841 1.103870 5.258395 6.691554 8.322410 9.461217 11.331489 12.745850 10.747399 11.682206 13.540839 13.051676 2.838963 2.867176 2.123329 3.709356 4.682285 4.731328 4.941065 5.370873 5.829388 3.774255 3.756692 4.393967 1.784186 0.000000 14.662368 12.556123 15.577283 8.535785 9.122604 11.755074 2.193981 3.547322 2.955967 3.675418 4.773311 4.242784 5.147070 2.747568 1.107065 6.070563 7.315956 9.271889 10.521503 12.410343 13.802091 11.913684 12.890500 14.649518 14.228813 3.874344 2.790391 3.524815 4.751784 4.867206 4.255145 4.972643 5.877503 5.866018 3.109340 2.500132 3.769482 1.787153 1.783857 0.000000 8.436154 6.904965 9.595490 2.777954 2.952415 5.501223 4.308621 2.818274 4.158444 3.090411 2.189084 4.022688 2.816173 5.133953 5.371410 1.107514 2.170585 3.056254 4.311541 6.096412 7.497419 5.681974 6.806405 8.380152 8.080683 2.991572 5.153196 3.806907 2.587185 3.083209 4.911092 4.434476 2.398245 3.487463 5.431312 6.130195 4.898800 5.682819 5.295344 6.321350 0.000000 8.814401 8.283225 10.769006 2.670309 4.052877 5.914853 4.199872 2.742927 4.693642 3.777892 2.185037 4.745265 3.535237 4.739441 5.117590 1.107754 2.159047 3.594555 4.577243 6.811458 8.172973 6.690441 7.952904 9.233920 9.138698 2.420445 5.760514 4.380689 3.768669 2.501732 5.398110 5.472908 3.636486 4.020003 4.665192 5.834159 4.600740 5.077333 5.226333 6.146740 1.787637 0.000000 7.385861 7.308237 9.405905 2.121749 2.448776 4.772968 5.413339 4.328006 5.236392 4.832312 2.884767 4.349988 2.806527 5.616427 6.816883 2.200084 1.103049 2.567408 4.046590 5.558016 6.773528 5.555623 6.765042 7.791821 7.792630 4.769311 6.250888 5.814846 4.359285 3.201597 4.873606 4.698660 2.523808 2.572864 5.943723 6.561769 4.905098 7.117453 7.066362 7.604518 2.513881 3.094427 0.000000 7.899669 8.693226 10.680156 2.059010 3.766335 5.332548 5.262985 4.235118 5.616387 5.267209 2.827295 4.965583 3.472957 5.174115 6.560990 2.196055 1.102408 3.269617 4.418507 6.420421 7.600482 6.665075 7.996846 8.788057 8.966870 4.401033 6.705842 6.180484 5.132739 2.563971 5.289468 5.639748 3.693162 3.190697 5.168764 6.199738 4.515510 6.586185 6.969963 7.395418 3.101964 2.531132 1.812553 0.000000 4.802657 4.978025 6.635439 3.074750 2.863567 2.127682 8.614607 7.064789 8.526683 7.343269 6.315200 8.231597 6.846538 9.291965 9.545662 4.785544 4.392531 2.169046 1.107969 2.625922 3.900218 2.728776 4.013430 4.892699 4.937536 6.852690 9.480741 7.818851 6.657954 6.831905 9.062692 8.445511 6.198298 7.088032 9.362109 10.352084 8.939255 9.644716 9.360109 10.572841 4.382780 4.749683 4.695208 5.127941 0.000000 4.571432 6.557547 7.831727 2.388262 3.333896 2.051276 8.606962 7.135093 8.751918 7.755923 6.168685 8.337351 6.826657 9.002668 9.624434 4.672706 3.891005 2.164099 1.099230 3.290045 4.334165 3.986933 5.351050 5.618641 6.043543 6.898046 9.795277 8.359718 7.232999 6.398349 9.002738 8.713340 6.403988 6.851174 8.935457 10.088371 8.554154 9.593819 9.632998 10.643354 4.690843 4.529417 4.357049 4.272643 1.806126 0.000000 4.978696 2.877074 4.984614 4.173247 2.374308 2.767059 8.903364 7.459072 8.386031 7.288462 6.691875 7.917273 6.704514 9.700968 9.935771 5.392958 5.027841 2.813481 2.706730 2.179687 3.434385 1.092603 2.167685 3.916733 3.432055 7.546576 9.197655 7.802626 6.351885 7.430344 8.816642 7.813378 5.779693 6.957614 10.034097 10.657617 9.273721 10.290223 9.670557 10.856473 4.672003 5.787801 4.820310 5.985312 2.379615 3.795140 0.000000 2.903440 4.985419 2.895163 7.936455 6.645662 4.567100 13.659487 12.250811 13.161061 12.207020 11.243983 12.437244 11.139710 14.233328 14.803191 9.922344 9.059593 6.731662 5.854254 3.447408 2.170045 3.919868 3.430198 1.092724 2.175285 12.331507 13.985087 12.790447 11.267253 11.767953 13.185241 12.258797 10.269405 11.064713 14.509392 15.195867 13.625698 15.100650 14.623727 15.715198 9.442777 10.256097 8.747353 9.704146 5.881199 6.472571 5.009200 0.000000 0.3296283 0.0528504 0.0472952 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 106621 LenC2= 15680 LenP2D= 46924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.34D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 292 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2341.58479326877 -2341.62638087423 -0.041587605459 -2341.92940261984 -0.303021745613 -2340.50198051819 1.427422101655 -2341.90376706607 -1.401786547881 -2342.08078629963 -0.177019233558 -2342.08182530700 -0.001039007377 -2342.08244802571 -0.000622718704 -2342.08249271765 -0.000044691944 -2342.08249874807 -0.000006030417 -2342.08274497962 -0.000246231552 -2342.08274941097 -0.000004431353 -2342.08274800882 0.000001402150 -2342.08274964618 -0.000001637357 -2342.08274970005 -0.000000053871 -2342.08274970248 -0.000000002426 -2342.08274970253 -0.000000000048 -2342.08274970266 -0.000000000137 -2342.08274970 18 2.334951539578e+03 -1.062941561923e+04 3.398489985895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65615400e+00 -3.28071650e-01 -7.33074062e-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 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012071147 0.017391790 -0.044123138 -0.014429413 -0.018114825 0.043536304 0.037194516 0.004619010 0.034240951 0.004633960 0.000683247 -0.019329473 -0.001394866 0.010058570 0.071379564 0.001917782 0.003605530 -0.001394292 0.000763155 -0.001854362 0.000802483 -0.002704036 0.003045689 0.000588032 -0.000408423 -0.000781110 0.001240707 0.002059256 -0.001585045 0.002262350 -0.001295168 -0.004692048 -0.007473220 -0.006224438 0.005602675 0.006262721 0.005608616 0.004963720 0.001955857 0.000760721 0.004843914 -0.001089531 0.001458374 -0.002672262 0.002636197 -0.003371212 -0.003458455 0.001833151 -0.001311409 0.003548911 -0.004549356 0.002785934 -0.016411876 -0.061360750 -0.003609947 -0.005273501 -0.017548010 0.007541960 0.006039702 -0.005044051 -0.006433515 -0.011331626 0.034114824 -0.006105809 -0.004572004 -0.000817393 0.006279418 0.009158815 -0.027635065 0.003946730 0.001593790 -0.000147369 -0.019034447 -0.000139674 -0.023787279 0.002734541 -0.003828113 -0.007475758 -0.005189570 0.001582863 0.005651257 -0.003857100 -0.004414655 -0.000401129 0.007072975 0.000953176 0.004046368 0.002561010 -0.003558815 0.002189753 -0.001781726 0.000344074 0.000392320 0.000336045 -0.000307114 0.001125383 0.000196954 -0.001492312 -0.001895401 0.001450648 0.002252752 0.000201008 -0.001405543 -0.002269323 -0.006919924 -0.006526087 0.001453636 0.002242847 0.002692452 0.004409601 -0.000295854 -0.000810434 -0.001449607 -0.007588392 0.002092018 -0.005075062 0.003465026 -0.006438759 0.003021361 0.002549298 -0.000746584 0.003108350 -0.000075138 -0.000287982 0.002965888 -0.003027488 -0.002218257 0.000209959 0.000955205 -0.006138020 0.000988053 0.004792984 0.000376826 -0.000803775 0.001829376 -0.007234149 -0.003739543 0.011896779 0.002717895 0.001865534 -0.000484176 -0.000296039 -0.000485503 0.000271439 0.071379564 0.012369687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2342.10892806673 -2342.10897555995 -0.000047493219 -2342.10897527016 0.000000289789 -2342.10897578121 -0.000000511046 -2342.10897586189 -0.000000080680 -2342.10897588760 -0.000000025717 -2342.10897588902 -0.000000001412 -2342.10897588910 -0.000000000089 -2342.10897588909 0.000000000015 -2342.10897589 9 2.333484680486e+03 -1.052269325992e+04 3.345950578969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.024907 0.056204 0.070400 0.071274 0.075298 0.077236 0.083049 0.091277 0.094929 0.100767 0.104517 0.115913 0.117405 0.121065 0.123803 0.127267 0.131164 0.135730 0.137306 0.140100 0.141563 0.148629 0.152171 0.154625 0.167378 0.168857 0.171343 0.178888 0.185460 0.190902 0.192821 0.195392 0.199737 0.206144 0.211080 0.214288 0.219974 0.229857 0.232359 0.235986 0.243595 0.249798 0.255112 0.257517 0.266084 0.271363 0.277407 0.281431 0.283646 0.292845 0.296965 0.302615 0.305010 0.311967 0.322291 0.324775 0.330281 0.334157 0.336657 0.341071 0.342731 0.351631 0.356245 0.358648 0.363861 0.370140 0.370921 0.375572 0.380518 0.384527 0.395776 0.397177 0.401759 0.407426 0.408597 0.412172 0.418266 0.429764 0.434844 0.438967 0.449411 0.454265 0.460675 0.471992 0.478977 0.484282 0.489743 0.497518 0.503986 0.508414 0.514413 0.531751 0.538813 0.541434 0.557751 0.571070 0.573821 0.581843 0.594593 0.602231 0.629852 0.638526 0.642086 0.646842 0.651625 0.669244 0.683652 0.686870 0.690903 0.708921 0.711402 0.719014 0.728142 0.733699 0.756238 0.782895 0.793804 0.805911 0.822923 0.843202 0.853882 0.857803 0.868649 0.882306 0.887075 0.908863 0.921154 0.925573 0.932090 0.938304 0.956140 0.967200 0.967968 0.987586 0.997299 1.004605 1.015619 1.041514 1.054763 1.060691 1.073150 1.085127 1.092842 1.097322 1.109392 1.123839 1.129201 1.144601 1.149905 1.156690 1.172465 1.184058 1.192148 1.200097 1.213345 1.231567 1.249639 1.262749 1.288187 1.293199 1.303185 1.321581 1.327233 1.352362 1.394071 1.402607 1.484272 1.580187 1.662027 1.718334 1.761292 5.846770 5.848270 5.869552 5.883481 5.886678 5.901405 5.901920 5.912262 5.950431 8.716522 8.838663 8.902289 22.213732 22.355611 22.445203 22.480004 22.528343 22.543011 22.565241 22.573064 22.592646 22.625322 22.637463 22.655057 22.659940 22.661993 22.667218 22.696116 22.704748 22.722682 22.757177 41.490020 41.512699 41.532254 217.607427 217.745554 217.816828 137.016876 137.016859 137.016900 29.115588 29.116064 29.116940 15.956878 15.956306 15.957042 15.955783 15.955862 15.955466 15.958420 15.954160 15.953367 15.958687 15.959585 15.956398 15.957846 15.958581 15.958086 15.957839 15.957145 15.955259 15.956879 21.398285 21.398263 21.398383 20.478667 20.478674 20.478751 20.497952 20.497855 20.498140 20.498194 20.497879 20.498433 2.475597 2.550934 2.825144 1.896158 2.443077 1.272463 2.743435 2.519593 1.537340 1.725375 1.839697 1.717610 1.994867 1.364004 1.856043 1.358505 1.636858 1.551225 1.499454 1.817798 1.372215 1.714324 1.372549 1.638644 1.382132 1.407368 1.748378 1.278599 1.100334 1.627324 1.252090 1.530121 1.211036 1.435681 2.086786 1.697260 1.143663 1.201743 1.337803 2.049908 1.262509 1.393087 1.392011 1.418323 1.526667 1.225768 1.238161 1.636451 1.133888 1.166007 1.776950 1.615801 2.032145 1.216114 1.539432 2.097125 1.175348 2.305837 2.215803 2.456335 2.239984 2.507732 1.269591 1.637274 2.005054 1.472544 1.473254 1.853808 2.047912 2.296009 1.630258 2.102480 2.372154 2.844209 2.906592 2.295555 2.138934 1.256335 1.181525 1.561815 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2.639587 2.716003 2.702405 2.878792 2.919035 2.848770 2.648694 2.934771 2.866109 2.972649 2.926046 2.907132 2.859928 2.937898 2.921720 2.939581 3.025459 3.004641 2.961984 2.983797 3.068918 2.893670 2.993649 2.942636 2.908956 2.797424 2.773866 2.783976 2.833919 3.197647 3.072261 3.066192 2.908172 2.770534 2.909093 2.781154 3.159912 2.827570 2.951507 2.922106 3.216565 2.850285 2.912858 2.926529 2.908024 2.835290 2.874272 2.906250 3.144709 2.971744 3.153395 3.211611 5.153244 4.913781 5.379419 16.525014 16.519414 16.516991 16.515860 16.571232 16.530487 16.575443 16.573410 16.510246 34.817014 34.881181 34.914219 57.407426 57.407317 57.421021 57.405728 57.408745 57.388737 57.405109 57.406989 57.409575 57.394200 57.398983 57.399230 57.398490 57.397564 57.392578 57.391177 57.387615 57.364239 57.384829 105.848459 105.843199 105.841399 561.822334 561.972248 562.051756 2.333484680486D+03 PT11077S 2017-12-20T13:23:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.045028 0.041306 0.040056 -0.234108 -0.202771 -0.237552 0.430026 -0.291648 -0.200314 -0.582463 0.034857 -0.454777 -0.537989 -0.827760 -0.810177 -0.498586 -0.347223 0.281323 -0.443279 0.519368 -0.398405 -0.231721 -0.164807 -0.181523 -0.150649 0.244708 0.246909 0.237153 0.225834 0.210120 0.204483 0.214722 0.237058 0.216138 0.216089 0.219626 0.240709 0.213413 0.232979 0.215289 0.250722 0.219384 0.246166 0.228192 0.229225 0.270063 0.307311 0.277497 0.00000 -18.78415 -10.05126 -9.99962 -9.99126 -9.98902 -9.98609 -9.98349 -9.96673 -9.94378 -9.93762 -9.91135 -9.90887 -9.90821 -9.90180 -9.89934 -9.89722 -9.89366 -9.89019 -9.88236 -9.88234 -9.19490 -9.19477 -9.19256 -7.02112 -7.02097 -7.01878 -7.00674 -7.00671 -7.00625 -7.00609 -7.00452 -7.00381 -1.03150 -0.99921 -0.95324 -0.84591 -0.80839 -0.79778 -0.78691 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0.28365 0.29285 0.29697 0.30262 0.30501 0.31197 0.32229 0.32477 0.33028 0.33416 0.33666 0.34107 0.34273 0.35163 0.35625 0.35865 0.36386 0.37014 0.37092 0.37557 0.38052 0.38453 0.39578 0.39718 0.40176 0.40743 0.40860 0.41217 0.41827 0.42976 0.43484 0.43897 0.44941 0.45426 0.46068 0.47199 0.47898 0.48428 0.48974 0.49752 0.50399 0.50841 0.51441 0.53175 0.53881 0.54143 0.55775 0.57107 0.57382 0.58184 0.59459 0.60223 0.62985 0.63853 0.64209 0.64684 0.65163 0.66924 0.68365 0.68687 0.69090 0.70892 0.71140 0.71901 0.72814 0.73370 0.75624 0.78289 0.79380 0.80591 0.82292 0.84320 0.85388 0.85780 0.86865 0.88231 0.88707 0.90886 0.92115 0.92557 0.93209 0.93830 0.95614 0.96720 0.96797 0.98759 0.99730 1.00461 1.01562 1.04151 1.05476 1.06069 1.07315 1.08513 1.09284 1.09732 1.10939 1.12384 1.12920 1.14460 1.14990 1.15669 1.17246 1.18406 1.19215 1.20010 1.21334 1.23157 1.24964 1.26275 1.28819 1.29320 1.30318 1.32158 1.32723 1.35236 1.39407 1.40261 1.48427 1.58019 1.66203 1.71833 1.76129 5.84677 5.84827 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10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74384 1.22401 0.97478 1.00999 1.09300 0.92266 1.80162 1.79877 1.78690 0.22720 0.22796 0.22852 0.91145 0.86921 0.72192 0.91258 0.89516 0.65657 0.74384 1.22400 0.97485 1.00986 1.09293 0.92370 1.80142 1.79883 1.78705 0.22724 0.22793 0.22850 0.90874 0.87005 0.72407 0.90985 0.89690 0.65605 0.74384 1.22401 0.97480 1.00998 1.09297 0.92182 1.79277 1.80275 1.79179 0.22803 0.22758 0.22806 0.79742 0.92062 0.78501 0.75574 0.96532 0.74120 1.13243 0.85925 0.95443 0.89321 1.00871 1.21295 1.18796 0.19797 0.44125 0.36265 1.13254 0.85915 0.97692 0.85758 1.27606 1.04799 1.05080 0.43503 0.37012 0.22574 1.13233 0.85935 0.94534 0.90689 1.05771 1.21336 1.15930 0.24435 0.39099 0.33337 1.17442 0.81398 0.72363 0.49034 0.84782 0.85640 0.84621 -0.08002 -0.07235 -0.01161 1.17440 0.81400 0.72072 0.64384 0.85170 0.87721 0.85964 0.02240 0.17978 0.12852 1.17440 0.81408 0.72422 0.60086 0.86461 0.84834 0.87443 0.14214 -0.00832 0.15812 1.17432 0.81416 0.72317 0.65097 0.89547 0.89657 0.85140 0.26625 0.16730 0.12462 1.17435 0.81405 0.72065 0.58752 0.85424 0.86261 0.88866 0.00169 0.01266 0.05542 1.17430 0.81418 0.72100 0.64986 0.87413 0.88232 0.89599 0.11646 0.13308 0.18668 1.17430 0.81422 0.71970 0.65534 0.88796 0.89537 0.86843 0.18422 0.19357 0.13115 1.17424 0.81424 0.72297 0.72818 0.91131 0.90147 0.90032 0.23791 0.20344 0.21565 1.17425 0.81423 0.72318 0.72787 0.89698 0.89215 0.91774 0.20259 0.19458 0.24326 1.17428 0.81413 0.72441 0.64343 0.87085 0.87434 0.92206 0.09638 0.12859 0.23369 1.17445 0.81408 0.74740 0.64991 0.71362 0.90513 0.95484 0.05071 0.13417 0.19405 1.17464 0.81401 0.81222 0.21383 0.84835 0.75670 0.83432 0.05520 0.14270 0.05560 1.17436 0.81411 0.74499 0.68124 0.75546 0.87002 0.98541 0.05634 0.12518 0.22169 1.17441 0.81400 0.77485 0.25373 0.85386 0.85320 0.83788 -0.16965 0.12418 -0.00758 1.17441 0.81396 0.73851 0.71350 0.90876 0.84445 0.80548 0.07577 0.20537 0.04226 1.17430 0.81406 0.75005 0.50778 0.95026 0.82474 0.86961 0.15332 0.22189 -0.01565 1.17444 0.81392 0.73792 0.70306 0.91117 0.83360 0.80517 -0.07874 0.18382 0.02158 1.17435 0.81407 0.75297 0.50618 0.94158 0.81147 0.87166 0.16450 0.18298 -0.03351 1.17441 0.81399 0.73855 0.67562 0.84616 0.87287 0.83920 -0.08348 0.19353 0.03794 0.51974 0.25077 0.52009 0.24369 0.51610 0.25553 0.51720 0.26048 0.51849 0.27425 0.51635 0.28060 0.51456 0.27276 0.51554 0.25512 0.51646 0.26927 0.50961 0.27841 0.50968 0.27427 0.51528 0.25130 0.51055 0.27990 0.51408 0.25851 0.51062 0.27763 0.51245 0.24522 0.51257 0.27072 0.51182 0.23173 0.51494 0.25625 0.50731 0.25697 0.50878 0.21325 0.50320 0.19191 0.50601 0.21022 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 Cl Cl Cl O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.006138 -0.005821 -0.003717 -0.250793 -0.231920 -0.242995 0.411178 -0.272202 -0.192887 -0.564237 0.028148 -0.447993 -0.524263 -0.809729 -0.786819 -0.482166 -0.338353 0.292417 -0.428800 0.491130 -0.322485 -0.250366 -0.105932 -0.186250 -0.108780 0.229493 0.236212 0.228377 0.222329 0.207254 0.203051 0.212677 0.229338 0.214261 0.211975 0.216045 0.233416 0.209550 0.227414 0.211746 0.242337 0.216710 0.256445 0.228805 0.235714 0.277974 0.304888 0.283764 0.00000 -1.86468890e+00 -4.17611250e-01 -8.56011659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7396 -1.0615 -2.1758 5.3220 -171.6676 -169.0670 -177.0021 -2.7470 -3.6147 3.3854 0.9113 3.5119 -4.4232 -2.7470 -3.6147 3.3854 -256.6129 19.4607 -136.3800 -69.2283 24.9892 -65.0265 -106.1772 4.1740 -45.8241 17.9978 -24154.4959 -1025.7677 -3139.0372 -174.4873 -808.6293 -309.5174 348.6310 -695.5246 357.3289 -4279.5921 -4788.4989 -687.7502 189.2013 -221.4961 -100.3286 0 -2342.1089759 5.12E-9 1.364E-5 0.6775309,2.6110035,-3.2885344,-2.0423172,-2.6874275,2.516941 C01 [X(C19H23Cl3O3)] -1.8646889 -0.4176112 -0.8560117 @ -0.000003370 -0.000001098 0.000016426 0.000001521 -0.000003583 -0.000005815 -0.000017085 -0.000005415 -0.000010537 0.000042424 -0.000003345 -0.000000856 0.000011192 0.000010448 0.000038660 0.000028363 0.000014257 0.000020941 -0.000010890 0.000000767 -0.000016833 -0.000008209 -0.000015648 0.000012023 0.000018648 0.000009582 0.000015525 0.000000900 0.000016408 -0.000021886 0.000002098 0.000025640 0.000001378 -0.000009901 -0.000008238 0.000003921 -0.000003543 -0.000016145 -0.000004449 -0.000001967 0.000004203 -0.000000061 -0.000001326 -0.000000110 -0.000003312 0.000029389 -0.000006701 -0.000006690 -0.000043222 0.000012713 0.000018959 -0.000027459 -0.000006391 -0.000047273 -0.000014291 -0.000016234 -0.000003266 -0.000029737 -0.000004860 0.000005899 0.000028974 0.000020513 -0.000015182 0.000022900 0.000011906 -0.000015725 -0.000029124 -0.000018190 0.000016190 -0.000041472 -0.000013623 0.000003012 0.000047814 0.000000402 0.000023336 0.000004697 0.000004072 -0.000010607 -0.000003873 -0.000010212 -0.000004568 -0.000004349 -0.000006252 -0.000006413 0.000002083 -0.000007636 0.000000777 0.000002615 -0.000002563 -0.000001092 -0.000001798 -0.000002146 0.000004240 0.000001439 -0.000002947 0.000001295 0.000001245 -0.000000710 0.000003281 0.000001517 0.000003747 0.000006068 0.000001984 0.000001842 -0.000003768 -0.000000458 0.000001693 -0.000002980 -0.000000996 0.000002955 0.000001626 0.000000008 0.000001480 -0.000009364 0.000000809 -0.000000624 -0.000007555 -0.000001241 0.000000288 -0.000005902 -0.000004948 -0.000000212 -0.000002318 -0.000002663 0.000002888 -0.000000854 0.000002715 -0.000001210 0.000003210 -0.000000810 0.000003947 0.000000743 -0.000002238 0.000006101 -0.000006784 0.000001068 0.000003858 0.000000922 0.000004450 -0.000005003 0.000007035 0.000006118 -0.000000611 0.000008623 382.56049999999976 AuxInfo=1/0/N:14,15,13,12,16,17,10,24,22,19,11,9,8,25,23,21,20,18,7,3,2,1,5,4,6/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:48ClClClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s8;s9;s11s12;s7;s7;s11;s4s16;s4s5;s6s18;s6;s1s20;s20;s2s22;s21;s3s23s24;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232203 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H23Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.56049999999976 0 1 AuxInfo=1/0/N:14,15,13,12,16,17,10,24,22,19,11,9,8,25,23,21,20,18,7,3,2,1,5,4,6/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:48ClClClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s8;s9;s11s12;s7;s7;s11;s4s16;s4s5;s6s18;s6;s1s20;s20;s2s22;s21;s3s23s24;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22973.inp" -scrdir="/scratch/" chk=000232203-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 000232203 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000087 0.093016 0.023315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.414588e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2501.1490369160 320 728 320 106 106 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 48 48 48 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 0 382.56049999999976 AuxInfo=1/0/N:14,15,13,12,16,17,10,24,22,19,11,9,8,25,23,21,20,18,7,3,2,1,5,4,6/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:48ClClClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s8;s9;s11s12;s7;s7;s11;s4s16;s4s5;s6s18;s6;s1s20;s20;s2s22;s21;s3s23s24;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422325 0.000000 5.533171 3.298271 0.000000 6.263528 7.000741 8.896146 0.000000 5.775265 4.955198 7.066146 2.337049 0.000000 2.963618 5.256493 6.038025 3.472723 3.045893 0.000000 12.528475 10.807768 13.691430 6.415726 7.027419 9.651508 0.000000 11.132026 9.465840 12.321996 5.042604 5.673093 8.212880 1.587091 0.000000 12.321454 9.993178 12.942401 6.545204 6.613721 9.485709 1.587829 2.148094 0.000000 11.451658 8.883441 11.917503 5.750405 5.754257 8.545201 2.190693 1.573510 1.572438 0.000000 9.974524 8.927041 11.552741 3.883261 4.621314 7.137538 2.590485 1.552992 2.852466 2.557509 0.000000 11.560464 9.597639 12.350176 6.032342 5.953731 8.860449 2.579124 2.829325 1.546340 2.538179 2.639256 0.000000 10.092645 8.687457 11.290771 4.496620 4.582338 7.385738 3.065646 2.560503 2.568602 2.762667 1.570473 1.564662 0.000000 12.869494 11.793854 14.508521 6.729270 7.612908 10.096198 1.540021 2.696036 2.696020 3.609418 3.032695 3.026502 3.418513 0.000000 13.719180 11.719495 14.719700 7.581919 8.241883 10.792813 1.546590 2.594535 2.597877 2.921769 3.947270 3.941684 4.562716 2.502070 0.000000 8.614649 7.821008 10.340176 2.496684 3.419028 5.719918 3.966330 2.553968 4.143112 3.349878 1.552676 3.925029 2.580793 4.510591 5.122817 0.000000 7.515816 7.671961 9.813912 1.502958 2.792863 4.777387 5.144398 3.926124 5.257007 4.701742 2.560659 4.636898 3.086851 5.358266 6.439308 1.533457 0.000000 5.401210 5.654503 7.529313 1.384542 1.252771 2.490561 7.163099 5.736052 7.023413 6.111988 4.663580 6.467515 4.988721 7.654009 8.324327 3.253817 2.459886 0.000000 4.361551 5.505200 6.944199 2.387449 2.479671 1.467929 8.467066 6.976096 8.416145 7.386072 6.017644 7.958255 6.486353 8.979309 9.522344 4.519116 3.795042 1.532415 0.000000 2.801021 4.095466 4.643577 4.547074 3.421208 1.398240 10.344129 8.899230 9.994827 9.002868 7.905929 9.370317 7.990885 10.916408 11.466370 6.522610 5.721476 3.318729 2.476055 0.000000 1.808614 4.613712 4.087911 5.800283 4.746504 2.397578 11.717937 10.291502 11.350730 10.396613 9.250419 10.658165 9.277885 12.239529 12.866610 7.886462 6.986419 4.649575 3.723072 1.419979 0.000000 4.111132 2.768228 4.128823 4.803699 3.148580 2.489797 9.930412 8.488331 9.425569 8.362097 7.648621 8.887153 7.638166 10.667771 10.990848 6.324130 5.790514 3.437165 2.963493 1.414502 2.440560 0.000000 4.613050 1.809593 2.818118 6.182987 4.351108 3.755303 10.972125 9.563137 10.330829 9.261867 8.799042 9.798982 8.663476 11.785320 11.999302 7.544326 7.087805 4.805149 4.355010 2.444868 2.804499 1.408640 0.000000 2.776960 4.118680 2.774698 6.984582 5.615439 3.700129 12.608730 11.191511 12.108278 11.130116 10.218307 11.423658 10.133314 13.219793 13.734695 8.892574 8.091157 5.735471 4.907730 2.458495 1.404124 2.827145 2.438445 0.000000 4.095010 2.810453 1.808520 7.150302 5.455571 4.231025 12.269984 10.864567 11.643851 10.617113 10.019357 11.034762 9.860609 13.014497 13.336749 8.744847 8.138926 5.802076 5.163239 2.835394 2.434271 2.448846 1.409126 1.411064 0.000000 11.128588 9.630533 12.469973 5.018082 5.914734 8.187308 2.305125 1.106285 3.148931 2.311908 2.210346 3.935219 3.524426 3.299915 2.790582 2.691842 4.138848 5.783496 6.849154 8.930252 10.331979 8.564365 9.678917 11.271320 10.977936 0.000000 13.279116 10.585826 13.600949 7.612778 7.531521 10.460867 2.306722 3.149674 1.104747 2.312195 3.956769 2.210872 3.531697 3.298462 2.800201 5.223244 6.334319 8.022701 9.414967 10.895209 12.242749 10.244361 11.064421 12.931805 12.390216 4.048216 0.000000 12.137294 9.216149 12.352052 6.517069 6.507029 9.209216 2.666602 2.244813 2.246913 1.101159 3.517265 3.504102 3.863593 4.201167 2.784238 4.157356 5.601340 6.832596 7.994160 9.612861 11.018483 8.892454 9.729694 11.702437 11.115300 2.586972 2.594557 0.000000 10.676311 7.830678 10.876251 5.315356 4.937190 7.811618 3.182040 2.301826 2.296412 1.103193 2.744568 2.719724 2.653495 4.469165 4.024926 3.157033 4.380715 5.450765 6.733654 8.150667 9.529317 7.426510 8.261520 10.190635 9.621025 2.977854 2.970387 1.790161 0.000000 10.261572 9.816161 12.297323 4.105673 5.255196 7.510344 2.777440 2.167340 3.445726 3.461388 1.110297 3.161942 2.204713 2.650712 4.109510 2.160482 2.754077 5.120477 6.414006 8.418704 9.717820 8.324252 9.543101 10.776003 10.700869 2.616249 4.510372 4.355887 3.810503 0.000000 12.183067 10.566772 13.219208 6.639322 6.739065 9.556572 2.830033 3.483248 2.182735 3.472194 3.214014 1.106620 2.218835 2.720891 4.161871 4.626086 5.169757 7.193429 8.696593 10.138251 11.389346 9.748277 10.689936 12.198318 11.880891 4.554135 2.613217 4.370904 3.799744 3.385866 0.000000 11.617486 9.214515 11.976181 6.488054 6.004238 9.000873 3.541046 3.698054 2.182401 2.998685 3.500753 1.107464 2.187836 4.088391 4.756385 4.558473 5.174780 6.709239 8.208185 9.358695 10.607252 8.765768 9.549230 11.257056 10.775271 4.786559 2.468809 3.868442 2.869277 4.147398 1.772555 0.000000 9.435484 7.625748 10.270493 4.211787 3.786420 6.739106 3.853826 3.072358 3.085089 2.880497 2.176395 2.179081 1.107426 4.448622 5.242414 2.573328 3.004894 4.403349 5.907275 7.196352 8.484249 6.726051 7.677272 9.251511 8.894597 3.940363 3.955674 3.927520 2.334341 3.038021 3.038893 2.313153 0.000000 9.872311 9.044478 11.419783 4.495177 4.691477 7.322460 3.817523 3.468604 3.468867 3.855744 2.214871 2.202540 1.106688 3.751387 5.361191 3.060257 3.037342 5.057016 6.564746 7.996804 9.203209 7.796061 8.852867 10.107668 9.954297 4.363163 4.358922 4.954401 3.740724 2.396111 2.393810 2.722308 1.766962 0.000000 12.979174 12.271557 14.931930 6.765859 7.955074 10.215440 2.188798 3.037232 3.622153 4.245035 3.386748 4.028137 4.142403 1.107500 2.751191 4.676984 5.501198 7.822945 9.042378 11.134262 12.453238 10.979749 12.164121 13.504481 13.374805 3.290370 4.261413 4.733405 5.134254 2.765634 3.772926 5.117069 5.159256 4.416218 0.000000 13.881523 12.646014 15.398204 7.793264 8.573147 11.128898 2.186251 3.623363 3.059787 4.254836 4.055039 3.433041 4.183767 1.107159 2.722471 5.568476 6.391267 8.684761 10.040261 11.917319 13.233214 11.631974 12.709585 14.184048 13.945335 4.249802 3.309924 4.733723 5.150134 3.716168 2.885510 4.366108 5.201863 4.459676 1.784146 0.000000 12.212801 11.431896 14.008793 6.215260 7.070959 9.531349 2.223553 2.969125 2.945510 3.882845 2.720002 2.682096 2.835331 1.102879 3.496975 4.199032 4.771518 7.140734 8.517090 10.368285 11.644869 10.191395 11.322239 12.640603 12.496761 3.707741 3.668973 4.689205 4.530375 2.195606 2.214660 3.740572 3.936027 2.888184 1.783207 1.781334 0.000000 13.855467 12.225960 15.165970 7.645635 8.588330 10.936740 2.195697 2.965521 3.553306 3.689046 4.249102 4.764950 5.147464 2.737893 1.107216 5.297804 6.588315 8.510857 9.613587 11.705519 13.102198 11.323745 12.400423 14.040325 13.718414 2.799125 3.883205 3.540703 4.767459 4.208181 4.922055 5.674756 5.878802 5.866577 2.520641 3.051195 3.776786 0.000000 13.709241 11.271736 14.364356 7.716445 8.188572 10.755837 2.221560 2.775517 2.787937 2.661630 4.289228 4.289514 4.894320 3.491841 1.103870 5.258394 6.691554 8.322411 9.461217 11.331489 12.745850 10.747400 11.682206 13.540839 13.051677 2.838964 2.867176 2.123329 3.709356 4.682285 4.731328 4.941064 5.370873 5.829387 3.774255 3.756692 4.393968 1.784187 0.000000 14.662368 12.556123 15.577283 8.535785 9.122605 11.755074 2.193981 3.547322 2.955968 3.675419 4.773311 4.242785 5.147070 2.747568 1.107066 6.070563 7.315957 9.271890 10.521503 12.410343 13.802091 11.913685 12.890500 14.649519 14.228813 3.874345 2.790391 3.524816 4.751784 4.867206 4.255145 4.972643 5.877503 5.866018 3.109340 2.500131 3.769483 1.787154 1.783857 0.000000 8.436155 6.904965 9.595491 2.777955 2.952415 5.501223 4.308621 2.818274 4.158443 3.090410 2.189084 4.022688 2.816172 5.133953 5.371409 1.107514 2.170585 3.056255 4.311542 6.096412 7.497419 5.681975 6.806405 8.380152 8.080683 2.991571 5.153196 3.806907 2.587185 3.083209 4.911092 4.434476 2.398245 3.487462 5.431311 6.130195 4.898799 5.682819 5.295344 6.321350 0.000000 8.814401 8.283224 10.769006 2.670309 4.052876 5.914853 4.199872 2.742927 4.693642 3.777892 2.185037 4.745265 3.535236 4.739442 5.117590 1.107753 2.159047 3.594555 4.577243 6.811458 8.172972 6.690441 7.952903 9.233919 9.138697 2.420445 5.760515 4.380689 3.768669 2.501732 5.398110 5.472908 3.636485 4.020003 4.665192 5.834159 4.600740 5.077333 5.226334 6.146740 1.787636 0.000000 7.385862 7.308237 9.405905 2.121749 2.448777 4.772969 5.413339 4.328005 5.236391 4.832311 2.884766 4.349987 2.806526 5.616426 6.816882 2.200084 1.103048 2.567408 4.046590 5.558016 6.773528 5.555624 6.765042 7.791821 7.792631 4.769311 6.250888 5.814845 4.359285 3.201597 4.873606 4.698660 2.523807 2.572863 5.943722 6.561769 4.905097 7.117452 7.066361 7.604518 2.513881 3.094425 0.000000 7.899669 8.693226 10.680156 2.059010 3.766335 5.332548 5.262985 4.235118 5.616387 5.267209 2.827296 4.965582 3.472958 5.174115 6.560990 2.196055 1.102409 3.269617 4.418507 6.420422 7.600482 6.665076 7.996847 8.788057 8.966870 4.401033 6.705842 6.180484 5.132739 2.563972 5.289469 5.639749 3.693162 3.190697 5.168764 6.199739 4.515509 6.586185 6.969964 7.395418 3.101964 2.531132 1.812553 0.000000 4.802657 4.978025 6.635439 3.074751 2.863567 2.127682 8.614607 7.064790 8.526684 7.343269 6.315200 8.231597 6.846539 9.291965 9.545662 4.785545 4.392532 2.169046 1.107969 2.625922 3.900218 2.728776 4.013431 4.892699 4.937536 6.852690 9.480742 7.818851 6.657954 6.831905 9.062692 8.445511 6.198299 7.088032 9.362110 10.352085 8.939255 9.644716 9.360109 10.572842 4.382780 4.749682 4.695209 5.127941 0.000000 4.571432 6.557547 7.831727 2.388262 3.333895 2.051275 8.606962 7.135093 8.751918 7.755922 6.168684 8.337350 6.826656 9.002668 9.624433 4.672706 3.891005 2.164099 1.099230 3.290045 4.334165 3.986933 5.351050 5.618641 6.043543 6.898045 9.795277 8.359718 7.232999 6.398349 9.002737 8.713339 6.403988 6.851173 8.935456 10.088371 8.554153 9.593819 9.632998 10.643354 4.690843 4.529416 4.357048 4.272642 1.806126 0.000000 4.978696 2.877074 4.984614 4.173248 2.374308 2.767060 8.903365 7.459072 8.386031 7.288461 6.691876 7.917273 6.704514 9.700969 9.935771 5.392959 5.027841 2.813481 2.706730 2.179687 3.434385 1.092603 2.167685 3.916733 3.432055 7.546576 9.197655 7.802625 6.351886 7.430345 8.816643 7.813378 5.779693 6.957614 10.034097 10.657617 9.273721 10.290223 9.670557 10.856473 4.672003 5.787801 4.820311 5.985313 2.379615 3.795140 0.000000 2.903440 4.985419 2.895162 7.936455 6.645662 4.567100 13.659488 12.250811 13.161060 12.207020 11.243983 12.437244 11.139710 14.233329 14.803190 9.922344 9.059593 6.731662 5.854254 3.447408 2.170046 3.919867 3.430199 1.092724 2.175285 12.331507 13.985087 12.790446 11.267253 11.767954 13.185242 12.258797 10.269405 11.064713 14.509392 15.195867 13.625698 15.100650 14.623727 15.715198 9.442777 10.256096 8.747353 9.704146 5.881199 6.472571 5.009200 0.000000 C19H23Cl3O3 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 0 382.56049999999976 AuxInfo=1/0/N:14,15,13,12,16,17,10,24,22,19,11,9,8,25,23,21,20,18,7,3,2,1,5,4,6/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:48ClClClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s8;s9;s11s12;s7;s7;s11;s4s16;s4s5;s6s18;s6;s1s20;s20;s2s22;s21;s3s23s24;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3296284 0.0528504 0.0472952 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= 21736 NPrTT= 106621 LenC2= 15680 LenP2D= 46924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.34D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 292 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2341.63206839798 -2341.61006556017 0.022002837808 -2341.88848673961 -0.278421179432 -2340.95829012679 0.930196612815 -2342.01561840150 -1.057328274706 -2342.10131420440 -0.085695802902 -2342.10774630116 -0.006432096763 -2342.10821453404 -0.000468232883 -2342.10834401145 -0.000129477410 -2342.10836613265 -0.000022121196 -2342.10886207090 -0.000495938246 -2342.10886596595 -0.000003895057 -2342.10886362431 0.000002341645 -2342.10886657595 -0.000002951640 -2342.10886671532 -0.000000139372 -2342.10886672193 -0.000000006611 -2342.10886672225 -0.000000000318 -2342.10886672238 -0.000000000131 -2342.10886672242 -0.000000000038 -2342.10886672 19 2.333485054217e+03 -1.052269360944e+04 3.345950651586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.43D+02 9.98D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.56D+02 3.23D+00. 144 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.10D+00 2.07D-01. 144 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.69D-03 4.03D-03. 91 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 4.12D-07 5.60D-05. 13 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 4.17D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 9.72D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 683 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.768 -10.991 262.837 -16.192 -0.595 158.978 441.854 -30.849 511.889 -34.308 6.452 266.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6400.400S 2017-12-20T13:50:05.000+01:00 -100.71600 -100.71588 -100.71373 -18.82873 -18.82234 -18.78416 -10.05126 -9.99962 -9.99126 -9.98902 -9.98609 -9.98349 -9.96673 -9.94378 -9.93762 -9.91135 -9.90885 -9.90820 -9.90178 -9.89933 -9.89722 -9.89367 -9.89019 -9.88235 -9.88233 -9.19490 -9.19478 -9.19255 -7.02112 -7.02098 -7.01878 -7.00674 -7.00671 -7.00625 -7.00610 -7.00452 -7.00381 -1.03150 -0.99920 -0.95325 -0.84591 -0.80839 -0.79777 -0.78691 -0.75895 -0.74081 -0.71810 -0.69458 -0.68762 -0.66685 -0.66219 -0.64833 -0.61347 -0.59708 -0.58097 -0.55856 -0.55386 -0.53305 -0.52161 -0.51199 -0.50484 -0.48122 -0.47536 -0.45383 -0.45080 -0.43981 -0.43873 -0.42729 -0.42670 -0.41395 -0.41012 -0.40705 -0.40022 -0.39478 -0.38879 -0.38506 -0.37453 -0.36975 -0.36404 -0.36153 -0.35582 -0.34693 -0.34375 -0.33898 -0.32779 -0.32463 -0.32446 -0.31656 -0.31181 -0.30974 -0.30794 -0.29982 -0.29663 -0.29185 -0.28868 -0.27923 -0.27500 -0.27080 -0.26936 -0.26894 -0.25324 -0.25259 -0.24790 -0.23553 -0.23467 -0.21174 -0.07997 -0.06616 -0.05654 -0.05454 -0.02144 0.00864 0.02491 0.05621 0.07041 0.07127 0.07531 0.07724 0.08306 0.09128 0.09493 0.10078 0.10452 0.11592 0.11740 0.12107 0.12381 0.12727 0.13117 0.13573 0.13731 0.14010 0.14157 0.14863 0.15218 0.15462 0.16738 0.16886 0.17134 0.17888 0.18546 0.19091 0.19282 0.19539 0.19974 0.20615 0.21108 0.21429 0.21997 0.22986 0.23236 0.23599 0.24360 0.24980 0.25510 0.25751 0.26609 0.27136 0.27741 0.28144 0.28366 0.29286 0.29697 0.30263 0.30502 0.31198 0.32229 0.32479 0.33028 0.33415 0.33666 0.34108 0.34275 0.35163 0.35626 0.35866 0.36388 0.37016 0.37094 0.37556 0.38054 0.38452 0.39578 0.39720 0.40177 0.40741 0.40861 0.41217 0.41827 0.42977 0.43485 0.43901 0.44942 0.45425 0.46069 0.47201 0.47899 0.48430 0.48976 0.49750 0.50399 0.50843 0.51443 0.53176 0.53883 0.54145 0.55775 0.57106 0.57383 0.58186 0.59462 0.60224 0.62987 0.63854 0.64211 0.64687 0.65161 0.66925 0.68366 0.68689 0.69091 0.70892 0.71141 0.71904 0.72815 0.73367 0.75626 0.78290 0.79383 0.80591 0.82292 0.84321 0.85388 0.85779 0.86866 0.88232 0.88706 0.90887 0.92115 0.92558 0.93210 0.93832 0.95613 0.96719 0.96798 0.98759 0.99732 1.00460 1.01561 1.04152 1.05477 1.06070 1.07314 1.08512 1.09285 1.09733 1.10939 1.12383 1.12920 1.14459 1.14991 1.15669 1.17247 1.18406 1.19214 1.20010 1.21334 1.23158 1.24963 1.26276 1.28819 1.29322 1.30319 1.32160 1.32722 1.35236 1.39409 1.40264 1.48427 1.58019 1.66203 1.71832 1.76130 5.84678 5.84824 5.86953 5.88345 5.88670 5.90147 5.90192 5.91228 5.95044 8.71652 8.83867 8.90228 22.21373 22.35561 22.44521 22.48000 22.52835 22.54301 22.56524 22.57307 22.59265 22.62532 22.63747 22.65506 22.65995 22.66199 22.66723 22.69612 22.70476 22.72269 22.75717 41.49002 41.51269 41.53226 217.60743 217.74556 217.81683 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 Cl Cl Cl O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.006187 -0.005808 -0.003739 -0.250762 -0.231902 -0.243016 0.411814 -0.272105 -0.192774 -0.564483 0.028151 -0.448185 -0.524393 -0.810079 -0.786848 -0.481972 -0.338394 0.292361 -0.428735 0.491062 -0.322394 -0.250311 -0.106003 -0.186265 -0.108714 0.229434 0.236153 0.228389 0.222375 0.207212 0.203098 0.212716 0.229377 0.214298 0.212008 0.216057 0.233460 0.209535 0.227384 0.211721 0.242277 0.216649 0.256446 0.228776 0.235704 0.277966 0.304874 0.283772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl O O O C C C C C C C C C C C C C C C C C C C -0.006187 -0.005808 -0.003739 -0.250762 -0.231902 -0.243016 0.411814 -0.042671 0.043379 -0.113719 0.235363 -0.032371 -0.080719 -0.148553 -0.138207 -0.023046 0.146828 0.292361 0.084935 0.491062 -0.322394 0.054562 -0.106003 0.097506 -0.108714 0.00000 1.92078781e+00 -5.95041830e-01 -5.82589571e-01 3.06768103e+02 -1.09913803e+01 2.62836923e+02 -1.61915048e+01 -5.94768836e-01 1.58977509e+02 -13.2657 -9.8220 -3.8315 0.0008 0.0014 0.0018 4.2841 10.8033 17.4286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7216 8.1503 16.9721 29.3113 37.9590 48.3572 71.2852 83.5019 112.6668 120.9429 137.8904 146.8966 160.4291 166.3651 180.7308 197.4824 204.4575 211.7811 220.8670 247.4265 258.6404 273.4359 308.7480 309.7770 325.3286 342.0184 354.7805 370.8568 390.9635 409.0179 417.9091 432.5645 442.2708 448.3479 493.9652 511.9607 528.4199 537.6290 574.1543 598.7246 611.3263 646.9553 656.9825 677.0542 697.0398 704.4218 770.3438 778.1903 801.6112 815.4711 836.6829 840.9060 848.7127 858.6833 861.5388 881.3428 902.1795 927.0678 934.6995 943.0806 952.1175 964.4305 988.2453 990.6672 1003.4859 1019.7543 1029.2376 1039.5965 1049.9714 1068.6274 1078.3548 1082.9453 1110.0284 1120.4425 1144.8564 1160.4604 1163.7710 1199.2629 1201.8009 1203.8424 1216.0981 1231.6671 1232.8159 1236.9362 1245.2377 1250.5661 1257.6085 1279.5910 1283.0242 1290.3347 1298.8504 1318.2190 1327.0119 1329.1109 1339.4861 1352.5076 1357.4804 1370.1570 1375.2183 1377.5412 1396.1913 1449.1792 1455.0408 1456.3884 1460.8681 1464.5974 1470.4341 1474.4168 1480.1725 1484.3341 1494.1328 1502.9833 1558.4501 1586.1405 1638.0078 2965.4576 2967.6436 2971.5701 2975.3208 2982.0105 2989.5539 2997.5763 3003.2950 3018.5940 3024.2574 3033.2074 3034.5157 3041.4404 3047.7062 3049.2913 3055.6244 3076.4346 3082.1124 3096.2661 3111.6221 3123.2558 3175.5490 3181.7048 5.5545 8.4377 4.9244 6.6221 6.3644 6.1651 8.9806 5.3575 3.4850 6.7167 2.7939 5.7882 5.8866 1.2235 23.7765 2.0792 2.3428 2.9397 3.9792 2.4419 4.9389 3.0204 1.8401 13.9296 6.1682 4.2659 7.4450 2.5130 3.5191 4.1086 2.1070 3.0965 3.1249 3.1171 9.0112 2.6106 4.3333 3.9119 3.5409 6.2777 5.9361 7.3271 2.6692 4.0796 5.0782 5.0771 1.5486 2.0314 1.9647 2.6462 1.9593 2.4937 5.6380 2.3637 1.4336 2.2483 2.5746 4.0241 1.4683 1.8613 1.9149 1.8227 4.1184 1.3929 2.8265 1.5919 1.8596 5.0147 2.0976 2.7250 1.5473 1.5526 1.5516 1.9442 2.0871 2.0254 2.8438 1.6224 1.4485 1.6766 2.1453 3.1372 1.5204 1.6568 1.3651 1.2213 1.7338 1.2805 1.4847 1.3219 1.6764 1.3925 1.2668 5.6286 1.3983 1.4302 1.4403 4.7468 1.5325 1.2256 1.2032 1.4953 1.5150 1.1960 1.0690 1.0709 1.0597 1.0869 1.0682 1.0717 1.0703 1.0682 9.0192 8.2923 9.1268 1.0779 1.0391 1.0393 1.0602 1.0596 1.0629 1.0653 1.0850 1.0804 1.0945 1.0770 1.0593 1.1027 1.1006 1.0990 1.0979 1.0979 1.0964 1.1038 1.1095 1.0982 1.0920 1.0932 0.0003 0.0003 0.0008 0.0034 0.0054 0.0085 0.0269 0.0220 0.0261 0.0579 0.0313 0.0736 0.0893 0.0200 0.4576 0.0478 0.0577 0.0777 0.1144 0.0881 0.1947 0.1331 0.1033 0.7876 0.3846 0.2940 0.5521 0.2036 0.3169 0.4050 0.2168 0.3414 0.3601 0.3692 1.2955 0.4032 0.7129 0.6662 0.6877 1.3259 1.3071 1.8069 0.6788 1.1018 1.4537 1.4843 0.5414 0.7248 0.7438 1.0368 0.8081 1.0390 2.3927 1.0268 0.6269 1.0290 1.2346 2.0377 0.7558 0.9754 1.0228 0.9989 2.3698 0.8055 1.6770 0.9753 1.1607 3.1932 1.3625 1.8334 1.0601 1.0728 1.1264 1.4380 1.6118 1.6070 2.2693 1.3748 1.2327 1.4316 1.8693 2.8040 1.3615 1.4936 1.2472 1.1253 1.6156 1.2353 1.4400 1.2968 1.6663 1.4257 1.3143 5.8583 1.4782 1.5415 1.5638 5.2504 1.7077 1.3702 1.3819 1.8502 1.8898 1.4947 1.3441 1.3534 1.3500 1.3921 1.3789 1.3912 1.4077 1.4217 12.9064 12.2916 14.4279 5.5849 5.3917 5.4073 5.5298 5.5516 5.5971 5.6398 5.7662 5.8004 5.8982 5.8380 5.7471 6.0097 6.0233 6.0209 6.0395 6.1224 6.1363 6.2345 6.3291 6.3114 6.4878 6.5201 0.0755 0.0296 0.1581 0.7571 0.4674 0.3133 0.2437 0.6796 0.5459 0.2723 0.0616 0.9150 2.2588 0.1692 0.1530 0.0611 0.2908 0.2192 0.6443 1.6396 3.7727 5.7814 0.0263 2.3551 16.0400 12.4033 3.1313 0.8165 1.0877 1.1662 1.3388 5.8108 10.4878 0.1967 15.3189 0.9088 0.1650 10.8918 0.4752 1.3840 2.8680 71.4472 0.7133 9.4294 14.2688 8.7044 0.2177 1.2852 4.3657 3.2764 5.6715 4.6949 3.5836 6.7854 38.3287 3.1116 13.5893 39.3081 1.7445 4.0676 4.6102 6.7054 26.1533 0.4072 103.9493 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