Gaussian 16 GINC-GALAXY129 SI091KUNI B10Br9_meta_Kr ES64L-G16RevC.01 10-Feb-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 201 201 1460 (5D, 7F) def2QZVPP 31 31 CS[SG(B4Br3Kr),X(B6Br6)] CS[SG(B4Br3Kr),X(B6Br6)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj 911.044 -1 1 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B10Br9_meta_Kr_b3lyp_def2qzvpp/Gau-12714.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B10Br9_meta_Kr_b3lyp_def2qzvpp/" NPROC=24 MEM=64GB CHK=/nfs/user/si091kuni/g16/chk/B10Br9_meta_Kr_b3lyp_def2qzvpp.chk # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B10Br9_meta_Kr Add virtual bond connecting atoms Kr20 and B7 Dist= 5.23D+00. Berny optimization. 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 2 3 4 5 14 4 5 6 8 15 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 17 10 18 19 1.6912 1.6763 1.6763 1.6912 1.9321 1.8252 1.8488 1.8123 1.8297 1.9505 1.8772 1.8252 1.7975 1.8414 1.9567 1.8414 1.7975 1.9567 1.8297 1.8123 1.9505 1.8233 1.8374 1.7051 1.9499 1.8233 1.683 2.77 1.8374 1.6903 1.9428 1.7051 1.9499 1.9343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 14 14 5 14 14 6 8 15 5 8 15 6 15 15 15 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 17 6 10 17 9 17 17 17 8 10 18 7 10 18 8 18 18 18 9 19 8 19 19 19 101.5147 129.8408 128.6436 101.5147 128.6436 129.8408 112.5234 111.7603 119.7941 90.4447 102.9354 130.8957 102.4562 131.2148 118.9766 119.2905 109.3698 111.7961 121.7933 89.5553 101.806 129.721 99.9401 134.7925 118.475 119.6446 111.7961 109.3698 121.7933 89.5553 99.9401 134.7925 101.806 129.721 119.6446 118.475 111.7603 112.5234 119.7941 90.4447 102.4562 131.2148 102.9354 130.8957 119.2905 118.9766 99.4578 111.9865 122.0066 102.006 111.7628 119.1687 88.1011 131.0748 133.1893 118.4925 105.6966 115.0602 119.5479 105.6966 115.0602 119.5479 92.3386 128.8862 128.8862 114.8943 102.229 111.8362 121.1654 102.229 111.8362 121.1654 91.4264 130.1915 130.1915 117.622 102.006 111.7628 119.1687 99.4578 111.9865 122.0066 88.1011 131.0748 133.1893 118.4925 100.9599 129.5071 97.9686 130.0641 131.9673 129.5071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3 3 3 14 14 14 2 2 2 14 14 14 5 5 5 14 14 14 4 4 4 14 14 14 5 5 5 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 17 17 17 2 2 5 5 17 17 3 3 5 5 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 15 6 8 15 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 17 9 10 17 9 10 17 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 18 8 10 18 8 10 18 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 17 6 10 17 6 10 17 7 10 18 7 10 18 7 10 18 3 9 20 3 9 20 3 9 20 5 9 17 5 9 17 5 9 17 9 19 9 19 9 19 5 8 18 5 8 18 5 8 18 8 19 8 19 8 19 3 7 18 3 7 18 3 7 18 7 19 7 19 7 19 6 19 6 19 6 19 -33.7929 32.204 178.8786 146.5329 -147.4702 -0.7957 32.519 -32.1382 176.8617 -147.8012 147.5415 -3.4585 32.1382 -32.519 -176.8617 -147.5415 147.8012 3.4585 -32.204 33.7929 -178.8786 147.4702 -146.5329 0.7957 0.0 57.8937 -153.2296 -58.8948 -1.0011 147.8756 151.4499 -150.6564 -1.7797 0.0 -60.1611 151.2982 60.1611 0.0 -148.5407 -151.2982 148.5407 0.0 20.8334 78.7979 -131.993 -38.2092 19.7553 168.9644 168.4555 -133.5799 15.6292 -20.0907 -79.8677 134.4359 39.0154 -20.7616 -166.458 -166.9522 133.2708 -12.4256 0.0 -58.3933 155.4447 58.3933 0.0 -146.1621 -155.4447 146.1621 0.0 0.0 58.8948 -151.4499 -57.8937 1.0011 150.6564 153.2296 -147.8756 1.7797 -20.7088 -82.3005 134.6432 38.2641 -23.3276 -166.3839 -166.3997 132.0085 -11.0477 20.2128 79.0796 -136.7188 -37.615 21.2518 165.4534 171.9105 -129.2227 14.9789 -20.2128 -79.0796 136.7188 37.615 -21.2518 -165.4534 -171.9105 129.2227 -14.9789 20.7088 82.3005 -134.6432 -38.2641 23.3276 166.3839 166.3997 -132.0085 11.0477 20.0907 79.8677 -134.4359 -39.0154 20.7616 166.458 166.9522 -133.2708 12.4256 -20.8334 -78.7979 131.993 38.2092 -19.7553 -168.9644 -168.4555 133.5799 -15.6292 0.0778 60.707 -152.1413 -59.2533 1.3759 148.5276 149.1661 -150.2047 -3.053 -0.0374 -58.8289 151.1615 57.4269 -1.3646 -151.3742 -152.0506 149.1579 -0.8517 -31.2424 150.4931 33.887 -144.3775 178.3557 0.0912 -0.0778 59.2533 -149.1661 -60.707 -1.3759 150.2047 152.1413 -148.5276 3.053 35.1992 -144.8008 -35.1992 144.8008 180.0 0.0 0.0374 -57.4269 152.0506 58.8289 1.3646 -149.1579 -151.1615 151.3742 0.8517 32.9751 -147.0249 -32.9751 147.0249 180.0 0.0 -33.887 144.3775 31.2424 -150.4931 -178.3557 -0.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1037 793 A' A" 818 642 A' A" 2910 1830 8819.3134732743 14 2.04e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00539 0.00832 0.00885 0.00930 0.00964 0.01028 0.01052 0.01059 0.01156 0.01157 0.01251 0.01256 0.01319 0.01343 0.01421 0.01494 0.01501 0.01528 0.01532 0.01830 0.01903 0.01919 0.02038 0.02212 0.02285 0.02379 0.02504 0.03956 0.04104 0.04126 0.04288 0.04310 0.05296 0.05493 0.05911 0.06160 0.06184 0.08168 0.08200 0.08279 0.08297 0.08708 0.10398 0.10869 0.16930 0.16969 0.17212 0.17219 0.17230 0.17521 0.17755 0.18525 0.18669 -1.98717762e-12 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 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 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 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-1.35519 2.30046 0.65431 -0.32276 -2.95030 -2.94172 2.36439 -0.26315 -0.03562 1.08559 -2.62391 -1.07645 0.04477 2.61845 2.55188 -2.61009 -0.03641 0.02453 -1.00752 2.64740 0.98864 -0.04341 -2.67168 -2.63672 2.61442 -0.01385 -0.51143 2.65816 0.62426 -2.48933 3.13104 0.01744 0.03562 1.07645 -2.55188 -1.08559 -0.04477 2.61009 2.62391 -2.61845 0.03641 0.65717 -2.48443 -0.65717 2.48443 3.14159 0.00000 -0.02453 -0.98864 2.63672 1.00752 0.04341 -2.61442 -2.64740 2.67168 0.01385 0.57156 -2.57004 -0.57156 2.57004 3.14159 0.00000 -0.62426 2.48933 0.51143 -2.65816 -3.13104 -0.01744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.312371e-13 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 2 3 4 5 14 4 5 6 8 15 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 17 10 18 19 1.6934 1.6781 1.6781 1.6934 1.9363 1.8487 1.8484 1.8173 1.8393 1.9491 1.8462 1.8487 1.7488 1.8684 1.956 1.8684 1.7488 1.956 1.8393 1.8173 1.9491 1.7818 1.8301 1.7047 1.946 1.7818 1.6345 2.2732 1.8301 1.6918 1.9498 1.7047 1.946 1.9372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 14 14 5 14 14 6 8 15 5 8 15 6 15 15 15 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 17 6 10 17 9 17 17 17 8 10 18 7 10 18 8 18 18 18 9 19 8 19 19 19 101.6433 129.3316 129.0249 101.6433 129.0249 129.3316 112.7589 111.779 119.2532 89.9664 102.3387 130.6745 102.5912 131.4429 118.9434 120.2633 108.0997 110.9703 122.5973 90.0336 102.2752 130.1319 97.2129 134.3683 120.7704 118.8676 110.9703 108.0997 122.5973 90.0336 97.2129 134.3683 102.2752 130.1319 118.8676 120.7704 111.779 112.7589 119.2532 89.9664 102.5912 131.4429 102.3387 130.6745 120.2633 118.9434 97.1876 112.2017 121.5813 101.9296 110.3001 119.2843 85.9486 133.6843 133.3436 119.2686 110.02 120.217 115.3038 110.02 120.217 115.3038 95.6372 127.3766 127.3766 113.4462 102.4536 111.7342 120.8159 102.4536 111.7342 120.8159 92.3546 129.8968 129.8968 118.3044 101.9296 110.3001 119.2843 97.1876 112.2017 121.5813 85.9486 133.6843 133.3436 119.2686 101.5303 129.2238 95.4914 131.7325 132.7761 129.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 3 3 3 14 14 14 2 2 2 14 14 14 5 5 5 14 14 14 4 4 4 14 14 14 5 5 5 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 17 17 17 2 2 5 5 17 17 3 3 5 5 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 15 6 8 15 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 17 9 10 17 9 10 17 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 18 8 10 18 8 10 18 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 17 6 10 17 6 10 17 7 10 18 7 10 18 7 10 18 3 9 20 3 9 20 3 9 20 5 9 17 5 9 17 5 9 17 9 19 9 19 9 19 5 8 18 5 8 18 5 8 18 8 19 8 19 8 19 3 7 18 3 7 18 3 7 18 7 19 7 19 7 19 6 19 6 19 6 -32.9268 32.5413 -179.698 147.2348 -147.2971 0.4636 29.5726 -33.2656 177.5535 -150.5883 146.5735 -2.6074 33.2656 -29.5726 -177.5535 -146.5735 150.5883 2.6074 -32.5413 32.9268 179.698 147.2971 -147.2348 -0.4636 0.0 57.8587 -154.4511 -59.0362 -1.1775 146.5128 150.7144 -151.427 -3.7367 0.0 -60.4907 150.336 60.4907 0.0 -149.1733 -150.336 149.1733 0.0 21.6644 77.6468 -131.8066 -37.4894 18.493 169.0396 168.5482 -135.4694 15.0773 -19.2095 -79.1782 134.5024 39.2285 -20.7403 -167.0597 -166.6034 133.4279 -12.8915 0.0 -57.7177 156.2188 57.7177 0.0 -146.0635 -156.2188 146.0635 0.0 0.0 59.0362 -150.7144 -57.8587 1.1775 151.427 154.4511 -146.5128 3.7367 -17.5999 -83.4204 134.8896 40.1271 -25.6934 -167.3834 -166.2764 127.903 -13.787 21.8902 80.9308 -135.448 -36.8093 22.2313 165.8525 172.3606 -128.5988 15.0225 -21.8902 -80.9308 135.448 36.8093 -22.2313 -165.8525 -172.3606 128.5988 -15.0225 17.5999 83.4204 -134.8896 -40.1271 25.6934 167.3834 166.2764 -127.903 13.787 19.2095 79.1782 -134.5024 -39.2285 20.7403 167.0597 166.6034 -133.4279 12.8915 -21.6644 -77.6468 131.8066 37.4894 -18.493 -169.0396 -168.5482 135.4694 -15.0773 -2.0409 62.1999 -150.3391 -61.6759 2.5649 150.0259 146.2123 -149.547 -2.0859 1.4055 -57.7266 151.6847 56.6448 -2.4872 -153.076 -151.0728 149.7952 -0.7936 -29.3026 152.3013 35.7677 -142.6284 179.3954 0.9993 2.0409 61.6759 -146.2123 -62.1999 -2.5649 149.547 150.3391 -150.0259 2.0859 37.6528 -142.3472 -37.6528 142.3472 180.0 0.0 -1.4055 -56.6448 151.0728 57.7266 2.4872 -149.7952 -151.6847 153.076 0.7936 32.7478 -147.2522 -32.7478 147.2522 180.0 0.0 -35.7677 142.6284 29.3026 -152.3013 -179.3954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 911.044 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.691193 0.000000 1.676295 2.608048 0.000000 1.676295 1.825213 1.877150 0.000000 1.691193 1.848820 1.825213 2.608048 0.000000 2.914255 1.812340 2.885966 1.841385 2.854497 0.000000 2.835424 2.773993 1.797492 1.797492 2.773993 1.823314 0.000000 2.915867 1.829704 2.859086 2.859086 1.829704 1.837414 2.545298 0.000000 2.914255 2.854497 1.841385 2.885966 1.812340 2.630638 1.823314 1.837414 0.000000 3.685317 2.916476 2.937054 2.937054 2.916476 1.705102 1.683014 1.690337 1.705102 0.000000 3.177268 4.504102 1.956737 3.470890 3.491805 4.722384 3.227017 4.728563 3.283876 4.544115 0.000000 3.177268 3.491805 3.470890 1.956737 4.504102 3.283876 3.227017 4.728563 4.722384 4.544115 4.378052 0.000000 4.564717 3.291334 4.734706 3.269996 4.730804 1.949927 3.434924 3.475996 4.498114 3.143527 6.455719 3.785664 0.000000 1.932116 3.283291 3.253940 3.253940 3.283291 4.719645 4.646211 4.727831 4.719645 5.617398 3.917969 3.917969 6.118166 0.000000 3.153205 1.950500 4.482484 3.434720 3.460436 3.242541 4.637279 3.262559 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Kr 0.129666 0.097995 0.022829 0.022829 0.097995 0.068194 0.312919 0.062379 0.068194 0.018079 -0.239425 -0.239425 -0.223227 -0.191851 -0.228468 -0.228468 -0.212790 -0.223227 -0.187693 0.073494 -1.00000 2.6016 4.2608 -0.0000 4.9923 -267.0158 -266.4848 -271.9330 13.0438 -0.0000 0.0000 1.4621 1.9931 -3.4552 13.0438 -0.0000 0.0000 26.2826 69.4060 -0.0000 31.4980 28.1384 -0.0000 6.2708 8.6039 -0.0000 -0.0000 -5451.6074 -6119.5210 -5045.4140 126.3115 0.0000 181.8388 0.0000 -0.0000 0.0000 -1901.0996 -1756.1630 -1869.7906 -0.0000 0.0000 25.7483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911.044 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.693384 0.000000 1.678057 2.613503 0.000000 1.678057 1.848721 1.846248 0.000000 1.693384 1.848413 1.848721 2.613503 0.000000 2.924235 1.817306 2.892498 1.868446 2.860729 0.000000 2.774415 2.699589 1.748761 1.748761 2.699589 1.781820 0.000000 2.926025 1.839262 2.872956 2.872956 1.839262 1.830068 2.462368 0.000000 2.924235 2.860729 1.868446 2.892498 1.817306 2.640737 1.781820 1.830068 0.000000 3.686146 2.923987 2.933775 2.933775 2.923987 1.704669 1.634540 1.691824 1.704669 0.000000 3.190352 4.513792 1.956001 3.448166 3.507272 4.730742 3.222428 4.733171 3.293312 4.527239 0.000000 3.190352 3.507272 3.448166 1.956001 4.513792 3.293312 3.222428 4.733171 4.730742 4.527239 4.367725 0.000000 4.563846 3.285357 4.732428 3.291647 4.729489 1.945981 3.428041 3.467666 4.508076 3.152202 6.459222 3.790976 0.000000 1.936258 3.282215 3.264457 3.264457 3.282215 4.733189 4.606422 4.737825 4.733189 5.622403 3.954255 3.954255 6.118546 0.000000 3.145225 1.949121 4.482202 3.451655 3.461918 3.245009 4.565788 3.285636 4.714312 4.564049 6.284086 4.488542 3.805666 3.878405 0.000000 3.145225 3.461918 3.451655 4.482202 1.949121 4.714312 4.565788 3.285636 3.245009 4.564049 4.488542 6.284086 6.497236 3.878405 4.428558 0.000000 4.580826 3.295259 4.734306 4.734306 3.295259 3.424634 4.343777 1.949773 3.424634 3.129225 6.510884 6.510884 4.417114 6.145047 3.838968 3.838968 0.000000 4.563846 4.729489 3.291647 4.732428 3.285357 4.508076 3.428041 3.467666 1.945981 3.152202 3.790976 6.459222 6.261853 6.118546 6.497236 3.805666 4.417114 0.000000 5.620947 4.757409 4.722773 4.722773 4.757409 3.291693 3.261924 3.326681 3.291693 1.937232 6.020052 6.020052 3.886167 7.556846 6.162489 6.162489 3.942991 3.886167 0.000000 4.680066 4.864274 3.409393 3.409393 4.864274 3.641446 2.273225 4.637333 3.641446 3.285744 3.766376 3.766376 4.523865 6.213753 6.618087 6.618087 6.380784 4.523865 3.881653 0.000000 B10Br9Kr(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911.044 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.0782976 0.0730611 0.0714605 = 4.99D-02 ExpMax= 1.17D+07 ExpMxC= 1.34D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 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(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|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Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 42 vectors produced by pass 0 Test12= 5.62D-13 2.22D-09 XBig12= 1.57D-01 1.26D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.62D-13 2.22D-09 XBig12= 4.12D-02 4.04D-02. 42 vectors produced by pass 2 Test12= 5.62D-13 2.22D-09 XBig12= 2.95D-03 8.64D-03. 42 vectors produced by pass 3 Test12= 5.62D-13 2.22D-09 XBig12= 2.72D-04 2.37D-03. 42 vectors produced by pass 4 Test12= 5.62D-13 2.22D-09 XBig12= 9.51D-06 4.03D-04. 42 vectors produced by pass 5 Test12= 5.62D-13 2.22D-09 XBig12= 1.60D-07 6.39D-05. 42 vectors produced by pass 6 Test12= 5.62D-13 2.22D-09 XBig12= 1.38D-09 6.33D-06. 41 vectors produced by pass 7 Test12= 5.62D-13 2.22D-09 XBig12= 1.98D-11 5.60D-07. 22 vectors produced by pass 8 Test12= 5.62D-13 2.22D-09 XBig12= 1.53D-13 3.68D-08. 6 vectors produced by pass 9 Test12= 5.62D-13 2.22D-09 XBig12= 1.31D-15 3.92D-09. 2 vectors produced by pass 10 Test12= 5.62D-13 2.22D-09 XBig12= 1.45D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 365 with 45 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 5 5 5 5 5 5 5 5 5 35 35 35 35 35 35 35 35 35 36 0.000358447 -0.000000000 0.000826265 -0.001513334 -0.001559833 0.003785535 0.003285506 -0.004970136 -0.013873228 0.003285506 0.004970136 -0.013873228 -0.001513334 0.001559833 0.003785535 0.002269196 -0.004327329 -0.004514613 -0.002358056 -0.000000000 0.047383950 0.000161665 0.000000000 -0.005765323 0.002269196 0.004327329 -0.004514613 -0.004554247 0.000000000 -0.023456462 0.000317882 0.000571521 -0.000130970 0.000317882 -0.000571521 -0.000130970 -0.000503982 0.000021434 0.001854939 -0.001075126 -0.000000000 0.000971900 -0.000544209 0.000436438 -0.001327786 -0.000544209 -0.000436438 -0.001327786 0.001070988 0.000000000 -0.000344926 -0.000503982 -0.000021434 0.001854939 0.001734972 -0.000000000 0.000757746 -0.001960760 -0.000000000 0.008039096 0.047383950 0.007666563 4 -26171.2114359 PT3032508.200S 2021-02-12T04:37:13.000 1-A'. 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 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Kr 0.129666 0.097995 0.022829 0.022829 0.097995 0.068194 0.312919 0.062379 0.068194 0.018079 -0.239425 -0.239425 -0.223227 -0.191851 -0.228468 -0.228468 -0.212790 -0.223227 -0.187693 0.073494 -1.00000 -512.76348 -482.74919 -482.74919 -482.74814 -482.74481 -482.74481 -482.73615 -482.73389 -482.73389 -482.73096 -67.11954 -62.38460 -62.38460 -62.38349 -62.38022 -62.38022 -62.37158 -62.36933 -62.36933 -62.36635 -60.69569 -60.69431 -60.69424 -56.20076 -56.20076 -56.19966 -56.19852 -56.19852 -56.19831 -56.19831 -56.19736 -56.19728 -56.19644 -56.19644 -56.19414 -56.19414 -56.19389 -56.19389 -56.18776 -56.18549 -56.18549 -56.18547 -56.18530 -56.18327 -56.18327 -56.18301 -56.18301 -56.18249 -56.18019 -56.18018 -9.63752 -8.58551 -8.58551 -8.58436 -8.58117 -8.58117 -8.57251 -8.57028 -8.57028 -8.56725 -7.34209 -7.33792 -7.33772 -6.73108 -6.70502 -6.70502 -6.70284 -6.70267 -6.69963 -6.69597 -6.69581 -6.67066 -6.65626 -6.41224 -6.41224 -6.41111 -6.40806 -6.40806 -6.40515 -6.40515 -6.40452 -6.40452 -6.40379 -6.40356 -6.40077 -6.40077 -6.40004 -6.40004 -6.39933 -6.39703 -6.39703 -6.39393 -6.39204 -6.39155 -6.38998 -6.38998 -6.38921 -6.38921 -6.38662 -6.38660 -3.21833 -3.21722 -3.21706 -3.21372 -3.21371 -2.52718 -2.52717 -2.52605 -2.52508 -2.52507 -2.52458 -2.52458 -2.52377 -2.52358 -2.52298 -2.52298 -2.52084 -2.52084 -2.52026 -2.52026 -2.51879 -2.51879 -2.51877 -2.51877 -2.51762 -2.51761 -2.51431 -2.51431 -2.51429 -2.51429 -2.51426 -2.51205 -2.51198 -2.51198 -2.51168 -2.50991 -2.50991 -2.50931 -2.50931 -2.50889 -2.50655 -2.50653 -2.50571 -2.50571 -2.50354 -2.50354 -2.50352 -2.50352 -2.50057 -2.50056 -0.88059 -0.73694 -0.68706 -0.68646 -0.67876 -0.67531 -0.67254 -0.66665 -0.66454 -0.66332 -0.65832 -0.56189 -0.50208 -0.49705 -0.40893 -0.39861 -0.37312 -0.36920 -0.36132 -0.35234 -0.34153 -0.33878 -0.31291 -0.30198 -0.28327 -0.28073 -0.26911 -0.26898 -0.26642 -0.26485 -0.25865 -0.25799 -0.25539 -0.20815 -0.20669 -0.20115 -0.19975 -0.19439 -0.19414 -0.19231 -0.18811 -0.18805 -0.18425 -0.18044 -0.17881 -0.17468 -0.17178 -0.17165 -0.16981 -0.14404 -0.13989 -0.01757 0.05798 0.06525 0.08690 0.09833 0.10530 0.11978 0.12907 0.12963 0.13732 0.14118 0.14719 0.15171 0.15275 0.15501 0.15900 0.16578 0.16899 0.18183 0.18378 0.18574 0.18786 0.19164 0.19206 0.19789 0.19987 0.20126 0.20904 0.21425 0.21603 0.21805 0.21855 0.22383 0.22863 0.22918 0.23291 0.23548 0.23722 0.24764 0.25058 0.25110 0.25131 0.25504 0.25584 0.26328 0.26701 0.26969 0.27029 0.27230 0.27740 0.28027 0.28044 0.28853 0.29161 0.29328 0.29654 0.30016 0.30136 0.30143 0.30460 0.30550 0.31364 0.31629 0.31713 0.31985 0.34222 0.35286 0.35519 0.35654 0.35772 0.37207 0.37743 0.38149 0.38476 0.39175 0.39257 0.39688 0.39854 0.40096 0.40186 0.40775 0.40979 0.41439 0.41941 0.42598 0.42636 0.42722 0.43229 0.43488 0.43757 0.43812 0.43869 0.44575 0.44847 0.45019 0.45451 0.45700 0.45837 0.47209 0.47526 0.48587 0.48642 0.48988 0.49089 0.49592 0.49817 0.50365 0.50849 0.51105 0.51594 0.52091 0.52318 0.52354 0.53100 0.53108 0.53751 0.54044 0.54730 0.54789 0.55327 0.55408 0.55714 0.55959 0.56180 0.56400 0.56910 0.57124 0.58761 0.59538 0.59779 0.60603 0.61014 0.61552 0.62071 0.62093 0.63411 0.63516 0.64204 0.65081 0.65309 0.65726 0.66292 0.66431 0.66922 0.67858 0.68290 0.68330 0.68972 0.69145 0.69304 0.69701 0.70290 0.70778 0.71033 0.71459 0.71674 0.71803 0.72524 0.72863 0.72997 0.73004 0.73453 0.73895 0.74468 0.74784 0.75890 0.76148 0.76376 0.77018 0.77476 0.78040 0.78450 0.78550 0.78733 0.79237 0.79255 0.80680 0.80998 0.81346 0.81742 0.81996 0.82618 0.82778 0.82822 0.83959 0.84028 0.84968 0.86922 0.87077 0.87488 0.87768 0.88431 0.89192 0.89325 0.90563 0.90865 0.91400 0.91861 0.92834 0.93159 0.94307 0.94479 0.95204 0.95709 0.95845 0.96268 0.96359 0.97213 0.97924 0.98325 1.00616 1.00919 1.01499 1.03293 1.04006 1.04210 1.04261 1.05415 1.05597 1.07437 1.07861 1.07939 1.08661 1.09194 1.09921 1.10466 1.10525 1.11243 1.11298 1.11725 1.11906 1.12445 1.12461 1.12852 1.13051 1.13596 1.14274 1.14697 1.15186 1.15429 1.15585 1.15895 1.16153 1.16373 1.16879 1.17847 1.18204 1.18466 1.19113 1.19115 1.19528 1.19943 1.19962 1.20083 1.20090 1.21007 1.21237 1.21302 1.22548 1.23008 1.23133 1.23412 1.23557 1.23596 1.24184 1.24861 1.27044 1.28319 1.28766 1.29233 1.31053 1.31060 1.31402 1.32074 1.32797 1.32881 1.33441 1.33875 1.33886 1.34495 1.34844 1.35261 1.35697 1.35806 1.36356 1.36665 1.37010 1.37928 1.38033 1.38608 1.38637 1.39529 1.39686 1.39764 1.41781 1.42521 1.43919 1.44169 1.44437 1.44796 1.45327 1.45489 1.45661 1.46189 1.46640 1.47268 1.47311 1.48205 1.48453 1.48583 1.49079 1.49220 1.49325 1.49711 1.49912 1.50115 1.50429 1.50935 1.51125 1.51532 1.51667 1.52003 1.52392 1.52612 1.53133 1.53442 1.53580 1.54491 1.54917 1.54919 1.55482 1.55878 1.55965 1.56444 1.57102 1.58485 1.58642 1.60163 1.60175 1.60673 1.61365 1.63072 1.63110 1.63763 1.63912 1.64405 1.64931 1.65105 1.65670 1.65781 1.66450 1.67273 1.67631 1.68326 1.68461 1.68987 1.69552 1.70597 1.70634 1.71965 1.72683 1.72771 1.73882 1.74703 1.75110 1.76119 1.76230 1.76291 1.76309 1.76412 1.76553 1.77190 1.77727 1.78137 1.78739 1.78811 1.79771 1.80028 1.80120 1.80807 1.81267 1.81348 1.81729 1.82480 1.82629 1.82674 1.83125 1.83138 1.83806 1.83872 1.84761 1.84839 1.86726 1.87394 1.88672 1.88833 1.88981 1.89299 1.89604 1.90099 1.90223 1.90767 1.90851 1.91542 1.92398 1.92840 1.93020 1.93397 1.93450 1.94001 1.94452 1.94850 1.95659 1.95780 1.95916 1.96213 1.96688 1.97810 1.98493 2.00259 2.00367 2.01515 2.01758 2.02141 2.02571 2.02917 2.03830 2.04245 2.04848 2.05189 2.05402 2.06252 2.06769 2.08021 2.08250 2.08475 2.09706 2.10878 2.12832 2.13666 2.13948 2.14436 2.14812 2.14899 2.15158 2.16345 2.16524 2.16948 2.17408 2.17949 2.18651 2.18801 2.19806 2.20221 2.21721 2.21766 2.23073 2.23345 2.24638 2.24840 2.25044 2.26858 2.26959 2.28042 2.29048 2.29089 2.30011 2.30789 2.31340 2.31864 2.32546 2.32992 2.33556 2.34602 2.35553 2.36007 2.37058 2.38197 2.38571 2.40415 2.40567 2.40853 2.42682 2.43178 2.44521 2.45232 2.46223 2.46394 2.48053 2.49081 2.49381 2.50119 2.50158 2.50806 2.51401 2.52048 2.53513 2.53885 2.54284 2.54502 2.55244 2.56554 2.57212 2.58545 2.59006 2.61834 2.62528 2.63259 2.63578 2.64616 2.64618 2.66399 2.69583 2.69772 2.70640 2.72206 2.73466 2.73921 2.74885 2.75280 2.75314 2.75911 2.76124 2.76428 2.76827 2.77595 2.77840 2.77936 2.78244 2.78357 2.78642 2.78956 2.78981 2.79382 2.79553 2.79770 2.79845 2.80155 2.80187 2.80276 2.80624 2.80693 2.80907 2.81218 2.81320 2.81910 2.82293 2.82319 2.82825 2.82845 2.82996 2.83331 2.83676 2.83774 2.83875 2.84176 2.84279 2.84485 2.85057 2.85333 2.85749 2.85873 2.86182 2.86476 2.86501 2.86766 2.86946 2.87166 2.87778 2.88876 2.89110 2.89403 2.89504 2.90505 2.91240 2.91408 2.91420 2.92685 2.92775 2.93071 2.93960 2.94235 2.94760 2.95458 2.96128 2.96216 2.96325 2.96898 2.97182 2.97655 2.97963 2.98263 2.98457 2.99286 2.99296 2.99691 2.99845 3.00484 3.00812 3.01411 3.01845 3.02043 3.02958 3.03064 3.03450 3.04133 3.04399 3.05396 3.05784 3.06094 3.07105 3.07264 3.07369 3.07689 3.08511 3.08843 3.08964 3.09196 3.09871 3.10078 3.10332 3.10956 3.11911 3.12635 3.13295 3.13733 3.13970 3.14725 3.14768 3.15902 3.17051 3.17514 3.17883 3.18357 3.19317 3.19722 3.20495 3.21012 3.22028 3.22162 3.22716 3.22717 3.23987 3.24135 3.25293 3.26078 3.27100 3.28213 3.28595 3.28808 3.29041 3.29590 3.31388 3.31696 3.31772 3.32791 3.33504 3.34028 3.34421 3.34853 3.36270 3.36931 3.38242 3.38630 3.38657 3.39773 3.39978 3.40429 3.41360 3.41362 3.42394 3.42598 3.44236 3.44765 3.46336 3.47489 3.47861 3.49447 3.50024 3.50728 3.53703 3.53856 3.56272 3.56970 3.57797 3.58716 3.59133 3.59617 3.60805 3.62301 3.62411 3.63420 3.64861 3.64917 3.68428 3.69376 3.70270 3.71898 3.72830 3.72991 3.73012 3.74014 3.74655 3.75253 3.75540 3.75584 3.76296 3.77101 3.78152 3.79124 3.79325 3.80210 3.80981 3.81567 3.82663 3.83127 3.84281 3.87054 3.88037 3.88262 3.89801 3.91278 3.91302 3.92238 3.92489 3.93397 3.94467 3.95867 3.96811 3.97253 3.97543 3.98282 4.03124 4.03312 4.03828 4.03830 4.05030 4.05834 4.05968 4.06712 4.07821 4.08001 4.09594 4.10606 4.10919 4.12433 4.12640 4.14877 4.15279 4.15813 4.17080 4.17214 4.18001 4.18580 4.18823 4.19098 4.21652 4.22637 4.23145 4.25128 4.26265 4.27077 4.28221 4.29785 4.30697 4.30948 4.31006 4.31817 4.32688 4.33271 4.34017 4.34372 4.34856 4.35376 4.35432 4.35728 4.36293 4.37006 4.38114 4.38670 4.39035 4.39408 4.39941 4.40422 4.41530 4.41690 4.42664 4.42711 4.44258 4.44450 4.46362 4.46458 4.48277 4.48427 4.48510 4.49446 4.50670 4.51054 4.51967 4.52688 4.53816 4.55015 4.55166 4.55349 4.57631 4.58786 4.58974 4.59652 4.59691 4.61035 4.61618 4.62700 4.62909 4.64494 4.65431 4.68536 4.69140 4.70178 4.70767 4.71006 4.72027 4.72241 4.72865 4.73051 4.73913 4.74152 4.74651 4.75741 4.76114 4.78221 4.80136 4.80675 4.82109 4.82542 4.83152 4.84012 4.85672 4.86476 4.87644 4.88059 4.88749 4.89044 4.89685 4.90643 4.90748 4.92807 4.93393 4.93499 4.96411 4.97922 4.99323 5.01004 5.01587 5.02254 5.03035 5.03801 5.05382 5.05503 5.05957 5.07263 5.08098 5.09915 5.11612 5.13891 5.15974 5.16312 5.16923 5.17818 5.18242 5.18635 5.19022 5.19462 5.19767 5.20511 5.20968 5.21043 5.21716 5.21922 5.22144 5.23401 5.24203 5.25063 5.25300 5.25995 5.26047 5.26367 5.26369 5.27035 5.27396 5.27471 5.28873 5.29243 5.29651 5.30674 5.30738 5.31761 5.31946 5.33478 5.35044 5.35302 5.37330 5.37387 5.39352 5.39825 5.41336 5.42241 5.43796 5.44928 5.45125 5.45556 5.46240 5.47528 5.47799 5.48293 5.50064 5.50515 5.52675 5.52743 5.53647 5.55172 5.55735 5.56970 5.57822 5.58902 5.59562 5.60958 5.61280 5.61378 5.64022 5.64754 5.65137 5.65372 5.66803 5.67201 5.67938 5.68033 5.69134 5.69610 5.69999 5.70969 5.71005 5.71583 5.72593 5.73038 5.73946 5.74026 5.74503 5.75975 5.76603 5.77821 5.78811 5.79250 5.80020 5.81560 5.81794 5.82494 5.84397 5.86854 5.87157 5.90179 5.90874 5.92322 5.93223 5.94484 5.97854 5.98487 5.99723 6.00636 6.02417 6.03588 6.05130 6.05214 6.06746 6.08725 6.11161 6.12827 6.16500 6.16583 6.17881 6.21613 6.23382 6.24054 6.25341 6.27122 6.29934 6.30325 6.30536 6.32709 6.34135 6.36252 6.39801 6.45804 6.46789 6.47153 6.50500 6.55814 6.56031 6.58143 6.61150 6.63191 6.69433 6.75690 6.76410 6.77872 6.78651 6.79688 6.81064 6.82173 6.83334 7.24282 7.41833 7.43285 7.46190 7.53884 7.57475 7.62448 7.67209 7.73371 7.80912 8.65047 8.66512 8.75091 8.75580 8.80747 8.85007 8.88991 8.90328 8.91692 9.50434 9.51323 9.51573 9.51750 9.52263 9.52468 9.52474 9.52866 9.52964 9.53314 9.53682 9.53752 9.54279 9.54346 9.54655 9.54665 9.55386 9.55640 9.56641 9.57557 9.58371 9.58403 9.59066 9.59437 9.59952 9.60298 9.60988 9.61233 9.62167 9.62269 9.62820 9.63743 9.65139 9.65542 9.67524 9.67834 9.68691 9.68882 9.69062 9.69252 9.69812 9.69884 9.70098 9.71162 9.73154 9.73668 9.73815 9.75211 9.75324 9.76239 9.76660 9.77532 9.77538 9.78369 9.78585 9.81049 9.81481 9.82432 9.83879 9.85451 9.85970 9.87131 9.88179 9.88578 10.43312 10.43376 10.49162 10.50348 10.59692 10.62800 10.65204 13.96457 13.96860 13.97497 13.97753 14.00057 14.00692 14.02633 14.05088 14.05308 14.05781 14.09766 14.09793 14.11293 14.13955 14.15011 14.15658 14.16808 14.18052 14.56905 14.59988 14.63344 14.65734 14.67482 14.70211 14.72761 14.75801 14.76599 15.34130 15.39677 15.90353 20.27078 20.43111 20.50779 20.55289 20.55949 20.57994 20.58386 20.65348 20.70501 20.76214 29.58837 29.59640 29.68467 29.68707 29.74469 29.78507 29.83295 29.85159 29.86906 32.62069 34.32491 34.32732 34.32901 34.32990 34.33210 34.33265 34.33337 34.33554 34.33783 34.33946 34.34340 34.34371 34.34590 34.34677 34.34843 34.34885 34.35251 34.35307 34.35706 34.36052 34.36224 34.36595 34.36723 34.36911 34.37479 34.37694 34.37793 34.38082 34.38393 34.38815 34.38859 34.39763 34.40030 34.40360 34.40677 34.41021 34.41302 34.41385 34.41480 34.41548 34.41794 34.42274 34.42469 34.43294 34.43395 34.43820 34.44589 34.44645 34.45006 34.45246 34.45396 34.45512 34.45998 34.46069 34.46108 34.46332 34.46393 34.47048 34.47184 34.47413 34.47992 34.48298 34.48710 38.14175 38.14252 38.16872 38.17477 38.22155 38.23672 38.24754 95.20504 95.21802 95.29732 95.30022 95.35368 95.38866 95.43508 95.45392 95.47180 103.17627 103.27265 103.35322 103.45506 103.47828 103.48714 103.49171 103.53672 103.59880 103.66381 104.16327 321.99374 322.00261 322.07676 322.07962 322.12915 322.16041 322.20421 322.22229 322.23958 352.646001819 .40016 1819.417801819 .548971819 .559801819 .650181819 .70723 1819.781231819 .820501819 .850991978 .38725 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 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Kr 0.143159 0.084636 0.076485 0.076485 0.084636 0.117295 0.068179 0.069007 0.117295 -0.001596 -0.237200 -0.237200 -0.219572 -0.199231 -0.239896 -0.239896 -0.236816 -0.219572 -0.183252 0.177056 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 601.278 22.877 610.460 -0.000 0.000 572.687 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9729 3.6261 -0.0000 6.1546 -257.1169 -274.7800 -272.4711 11.8819 0.0000 0.0000 11.0058 -6.6573 -4.3485 11.8819 0.0000 0.0000 69.3622 33.1096 0.0000 28.4349 39.5014 0.0000 7.2769 4.5426 0.0000 -0.0000 -5017.2532 -6108.9360 -5059.2757 146.7844 0.0000 98.0944 -0.0000 0.0000 0.0000 -1805.5205 -1705.3646 -1853.4193 -0.0000 0.0000 13.4031 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0 1-A' -26171.2114359 5.655E-9 2.272E-6 -9.1154523,-3.2329805,12.3484328,0.,-2.4446758,0. CS [SG(B4Br3Kr1),X(B6Br6)] 0.6603463 0. -2.3296083 -0.000000559 0.000000000 -0.000003085 -0.000001913 0.000000008 -0.000001021 0.000001151 0.000000096 -0.000001583 0.000001151 -0.000000096 -0.000001583 -0.000001913 -0.000000008 -0.000001021 0.000000087 -0.000000038 0.000001349 0.000002368 -0.000000000 0.000001135 -0.000002012 -0.000000000 0.000001619 0.000000087 0.000000038 0.000001349 0.000000824 0.000000000 0.000002611 0.000003391 -0.000000004 -0.000003238 0.000003391 0.000000004 -0.000003238 0.000000512 -0.000000016 0.000002499 -0.000001303 -0.000000000 -0.000006389 -0.000004255 -0.000000033 -0.000001711 -0.000004255 0.000000033 -0.000001711 -0.000004743 -0.000000000 0.000003555 0.000000512 0.000000016 0.000002499 0.000001515 0.000000000 0.000006417 0.000005964 0.000000000 0.000001548 911.044 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY129 SI091KUNI B10Br9_meta_Kr ES64L-G16RevC.01 31 CS[SG(B4Br3Kr),X(B6Br6)] RB3LYP def2QZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911.044 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;; B10Br9_meta_Kr Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 2 3 4 5 14 4 5 6 8 15 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 17 10 18 19 1.6934 1.6781 1.6781 1.6934 1.9363 1.8487 1.8484 1.8173 1.8393 1.9491 1.8462 1.8487 1.7488 1.8684 1.956 1.8684 1.7488 1.956 1.8393 1.8173 1.9491 1.7818 1.8301 1.7047 1.946 1.7818 1.6345 2.2732 1.8301 1.6918 1.9498 1.7047 1.946 1.9372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 14 14 5 14 14 6 8 15 5 8 15 6 15 15 15 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 17 6 10 17 9 17 17 17 8 10 18 7 10 18 8 18 18 18 9 19 8 19 19 19 101.6433 129.3316 129.0249 101.6433 129.0249 129.3316 112.7589 111.779 119.2532 89.9664 102.3387 130.6745 102.5912 131.4429 118.9434 120.2633 108.0997 110.9703 122.5973 90.0336 102.2752 130.1319 97.2129 134.3683 120.7704 118.8676 110.9703 108.0997 122.5973 90.0336 97.2129 134.3683 102.2752 130.1319 118.8676 120.7704 111.779 112.7589 119.2532 89.9664 102.5912 131.4429 102.3387 130.6745 120.2633 118.9434 97.1876 112.2017 121.5813 101.9296 110.3001 119.2843 85.9486 133.6843 133.3436 119.2686 110.02 120.217 115.3038 110.02 120.217 115.3038 95.6372 127.3766 127.3766 113.4462 102.4536 111.7342 120.8159 102.4536 111.7342 120.8159 92.3546 129.8968 129.8968 118.3044 101.9296 110.3001 119.2843 97.1876 112.2017 121.5813 85.9486 133.6843 133.3436 119.2686 101.5303 129.2238 95.4914 131.7325 132.7761 129.2238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3 3 3 14 14 14 2 2 2 14 14 14 5 5 5 14 14 14 4 4 4 14 14 14 5 5 5 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 17 17 17 2 2 5 5 17 17 3 3 5 5 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 15 6 8 15 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 17 9 10 17 9 10 17 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 18 8 10 18 8 10 18 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 17 6 10 17 6 10 17 7 10 18 7 10 18 7 10 18 3 9 20 3 9 20 3 9 20 5 9 17 5 9 17 5 9 17 9 19 9 19 9 19 5 8 18 5 8 18 5 8 18 8 19 8 19 8 19 3 7 18 3 7 18 3 7 18 7 19 7 19 7 19 6 19 6 19 6 19 -32.9268 32.5413 -179.698 147.2348 -147.2971 0.4636 29.5726 -33.2656 177.5535 -150.5883 146.5735 -2.6074 33.2656 -29.5726 -177.5535 -146.5735 150.5883 2.6074 -32.5413 32.9268 179.698 147.2971 -147.2348 -0.4636 0.0 57.8587 -154.4511 -59.0362 -1.1775 146.5128 150.7144 -151.427 -3.7367 0.0 -60.4907 150.336 60.4907 0.0 -149.1733 -150.336 149.1733 0.0 21.6644 77.6468 -131.8066 -37.4894 18.493 169.0396 168.5482 -135.4694 15.0773 -19.2095 -79.1782 134.5024 39.2285 -20.7403 -167.0597 -166.6034 133.4279 -12.8915 0.0 -57.7177 156.2188 57.7177 0.0 -146.0635 -156.2188 146.0635 0.0 0.0 59.0362 -150.7144 -57.8587 1.1775 151.427 154.4511 -146.5128 3.7367 -17.5999 -83.4204 134.8896 40.1271 -25.6934 -167.3834 -166.2764 127.903 -13.787 21.8902 80.9308 -135.448 -36.8093 22.2313 165.8525 172.3606 -128.5988 15.0225 -21.8902 -80.9308 135.448 36.8093 -22.2313 -165.8525 -172.3606 128.5988 -15.0225 17.5999 83.4204 -134.8896 -40.1271 25.6934 167.3834 166.2764 -127.903 13.787 19.2095 79.1782 -134.5024 -39.2285 20.7403 167.0597 166.6034 -133.4279 12.8915 -21.6644 -77.6468 131.8066 37.4894 -18.493 -169.0396 -168.5482 135.4694 -15.0773 -2.0409 62.1999 -150.3391 -61.6759 2.5649 150.0259 146.2123 -149.547 -2.0859 1.4055 -57.7266 151.6847 56.6448 -2.4872 -153.076 -151.0728 149.7952 -0.7936 -29.3026 152.3013 35.7677 -142.6284 179.3954 0.9993 2.0409 61.6759 -146.2123 -62.1999 -2.5649 149.547 150.3391 -150.0259 2.0859 37.6528 -142.3472 -37.6528 142.3472 180.0 0.0 -1.4055 -56.6448 151.0728 57.7266 2.4872 -149.7952 -151.6847 153.076 0.7936 32.7478 -147.2522 -32.7478 147.2522 180.0 0.0 -35.7677 142.6284 29.3026 -152.3013 -179.3954 -0.9993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00633 0.00807 0.00840 0.00945 0.00952 0.01029 0.01034 0.01093 0.01163 0.01178 0.01209 0.01255 0.01259 0.01368 0.01399 0.01443 0.01537 0.01555 0.01646 0.01803 0.01834 0.01890 0.01949 0.02074 0.02278 0.02352 0.02417 0.02501 0.04171 0.04250 0.04360 0.04569 0.04618 0.05418 0.05536 0.05890 0.06439 0.06603 0.07979 0.08271 0.08436 0.08552 0.08711 0.10375 0.10890 0.16950 0.16978 0.17302 0.17366 0.17471 0.17480 0.17815 0.18270 0.18373 Angle between quadratic step and forces= 41.76 degrees. 1 0.00000068 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3.20003 3.17107 3.17107 3.20003 3.65900 3.49358 3.49300 3.43421 3.47570 3.68331 3.48890 3.49358 3.30468 3.53085 3.69631 3.53085 3.30468 3.69631 3.47570 3.43421 3.68331 3.36715 3.45833 3.22136 3.67737 3.36715 3.08883 4.29577 3.45833 3.19708 3.68454 3.22136 3.67737 3.66084 1.77401 2.25726 2.25191 1.77401 2.25191 2.25726 1.96801 1.95091 2.08136 1.57021 1.78615 2.28070 1.79055 2.29411 2.07595 2.09899 1.88670 1.93680 2.13973 1.57138 1.78504 2.27123 1.69669 2.34517 2.10784 2.07463 1.93680 1.88670 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3.45833 3.22136 3.67737 3.36715 3.08883 4.29577 3.45833 3.19709 3.68454 3.22136 3.67737 3.66084 1.77401 2.25726 2.25191 1.77401 2.25191 2.25726 1.96801 1.95091 2.08136 1.57021 1.78615 2.28070 1.79055 2.29411 2.07595 2.09899 1.88669 1.93680 2.13973 1.57138 1.78504 2.27123 1.69669 2.34517 2.10784 2.07463 1.93680 1.88669 2.13973 1.57138 1.69669 2.34517 1.78504 2.27123 2.07463 2.10784 1.95091 1.96801 2.08136 1.57021 1.79055 2.29411 1.78615 2.28070 2.09899 2.07595 1.69624 1.95829 2.12199 1.77901 1.92510 2.08190 1.50008 2.33323 2.32728 2.08163 1.92021 2.09818 2.01243 1.92021 2.09818 2.01243 1.66918 2.22314 2.22314 1.98001 1.78815 1.95013 2.10864 1.78815 1.95013 2.10864 1.61189 2.26713 2.26713 2.06480 1.77901 1.92510 2.08190 1.69624 1.95829 2.12199 1.50008 2.33323 2.32728 2.08163 1.77204 2.25538 1.66664 2.29917 2.31738 2.25538 -0.57468 0.56795 -3.13632 2.56973 -2.57082 0.00809 0.51614 -0.58059 3.09889 -2.62826 2.55819 -0.04551 0.58059 -0.51614 -3.09889 -2.55819 2.62826 0.04551 -0.56795 0.57468 3.13632 2.57082 -2.56973 -0.00809 0.00000 1.00982 -2.69568 -1.03038 -0.02055 2.55713 2.63046 -2.64290 -0.06522 0.00000 -1.05576 2.62386 1.05576 0.00000 -2.60356 -2.62386 2.60356 0.00000 0.37811 1.35519 -2.30046 -0.65431 0.32276 2.95030 2.94172 -2.36439 0.26315 -0.33527 -1.38192 2.34751 0.68467 -0.36199 -2.91574 -2.90778 2.32876 -0.22500 0.00000 -1.00736 2.72653 1.00736 0.00000 -2.54929 -2.72653 2.54929 0.00000 0.00000 1.03038 -2.63046 -1.00982 0.02055 2.64290 2.69568 -2.55713 0.06522 -0.30718 -1.45596 2.35427 0.70035 -0.44844 -2.92139 -2.90207 2.23233 -0.24063 0.38206 1.41251 -2.36401 -0.64244 0.38801 2.89467 3.00826 -2.24447 0.26219 -0.38206 -1.41251 2.36401 0.64244 -0.38801 -2.89467 -3.00826 2.24447 -0.26219 0.30718 1.45596 -2.35427 -0.70035 0.44844 2.92139 2.90207 -2.23233 0.24063 0.33527 1.38192 -2.34751 -0.68467 0.36199 2.91574 2.90778 -2.32876 0.22500 -0.37811 -1.35519 2.30046 0.65431 -0.32276 -2.95030 -2.94172 2.36439 -0.26315 -0.03562 1.08559 -2.62391 -1.07645 0.04476 2.61845 2.55189 -2.61009 -0.03640 0.02453 -1.00752 2.64740 0.98864 -0.04341 -2.67168 -2.63672 2.61442 -0.01385 -0.51143 2.65816 0.62427 -2.48934 3.13104 0.01744 0.03562 1.07645 -2.55189 -1.08559 -0.04476 2.61009 2.62391 -2.61845 0.03640 0.65717 -2.48443 -0.65717 2.48443 3.14159 0.00000 -0.02453 -0.98864 2.63672 1.00752 0.04341 -2.61442 -2.64740 2.67168 0.01385 0.57156 -2.57004 -0.57156 2.57004 3.14159 0.00000 -0.62427 2.48934 0.51143 -2.65816 -3.13104 -0.01744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.717316e-12 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 2 3 4 5 14 4 5 6 8 15 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 17 10 18 19 1.6934 1.6781 1.6781 1.6934 1.9363 1.8487 1.8484 1.8173 1.8393 1.9491 1.8462 1.8487 1.7488 1.8684 1.956 1.8684 1.7488 1.956 1.8393 1.8173 1.9491 1.7818 1.8301 1.7047 1.946 1.7818 1.6345 2.2732 1.8301 1.6918 1.9498 1.7047 1.946 1.9372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 14 14 5 14 14 6 8 15 5 8 15 6 15 15 15 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 17 6 10 17 9 17 17 17 8 10 18 7 10 18 8 18 18 18 9 19 8 19 19 19 101.6433 129.3316 129.0249 101.6433 129.0249 129.3316 112.7589 111.779 119.2532 89.9664 102.3387 130.6745 102.5912 131.4429 118.9434 120.2633 108.0997 110.9703 122.5973 90.0336 102.2752 130.1319 97.2129 134.3683 120.7704 118.8676 110.9703 108.0997 122.5973 90.0336 97.2129 134.3683 102.2752 130.1319 118.8676 120.7704 111.779 112.7589 119.2532 89.9664 102.5912 131.4429 102.3387 130.6745 120.2633 118.9434 97.1876 112.2017 121.5813 101.9296 110.3001 119.2843 85.9486 133.6843 133.3436 119.2686 110.02 120.217 115.3038 110.02 120.217 115.3038 95.6372 127.3766 127.3766 113.4462 102.4536 111.7342 120.8159 102.4536 111.7342 120.8159 92.3546 129.8968 129.8968 118.3044 101.9296 110.3001 119.2843 97.1876 112.2017 121.5813 85.9486 133.6843 133.3436 119.2686 101.5303 129.2238 95.4914 131.7325 132.7761 129.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 3 3 3 14 14 14 2 2 2 14 14 14 5 5 5 14 14 14 4 4 4 14 14 14 5 5 5 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 17 17 17 2 2 5 5 17 17 3 3 5 5 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 15 6 8 15 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 17 9 10 17 9 10 17 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 18 8 10 18 8 10 18 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 17 6 10 17 6 10 17 7 10 18 7 10 18 7 10 18 3 9 20 3 9 20 3 9 20 5 9 17 5 9 17 5 9 17 9 19 9 19 9 19 5 8 18 5 8 18 5 8 18 8 19 8 19 8 19 3 7 18 3 7 18 3 7 18 7 19 7 19 7 19 6 19 6 19 6 -32.9268 32.5413 -179.698 147.2348 -147.2971 0.4636 29.5726 -33.2656 177.5535 -150.5883 146.5735 -2.6074 33.2656 -29.5726 -177.5535 -146.5735 150.5883 2.6074 -32.5413 32.9268 179.698 147.2971 -147.2348 -0.4636 0.0 57.8587 -154.4511 -59.0362 -1.1775 146.5128 150.7144 -151.427 -3.7367 0.0 -60.4907 150.336 60.4907 0.0 -149.1733 -150.336 149.1733 0.0 21.6644 77.6468 -131.8066 -37.4894 18.493 169.0396 168.5482 -135.4694 15.0773 -19.2095 -79.1782 134.5024 39.2285 -20.7403 -167.0597 -166.6034 133.4279 -12.8915 0.0 -57.7177 156.2188 57.7177 0.0 -146.0635 -156.2188 146.0635 0.0 0.0 59.0362 -150.7144 -57.8587 1.1775 151.427 154.4511 -146.5128 3.7367 -17.5999 -83.4204 134.8896 40.1271 -25.6934 -167.3834 -166.2764 127.903 -13.787 21.8902 80.9308 -135.448 -36.8093 22.2313 165.8525 172.3606 -128.5988 15.0225 -21.8902 -80.9308 135.448 36.8093 -22.2313 -165.8525 -172.3606 128.5988 -15.0225 17.5999 83.4204 -134.8896 -40.1271 25.6934 167.3834 166.2764 -127.903 13.787 19.2095 79.1782 -134.5024 -39.2285 20.7403 167.0597 166.6034 -133.4279 12.8915 -21.6644 -77.6468 131.8066 37.4894 -18.493 -169.0396 -168.5482 135.4694 -15.0773 -2.0409 62.1999 -150.3391 -61.6759 2.5649 150.0259 146.2123 -149.547 -2.0859 1.4055 -57.7266 151.6847 56.6448 -2.4872 -153.076 -151.0728 149.7952 -0.7936 -29.3026 152.3013 35.7677 -142.6284 179.3954 0.9993 2.0409 61.6759 -146.2123 -62.1999 -2.5649 149.547 150.3391 -150.0259 2.0859 37.6528 -142.3472 -37.6528 142.3472 180.0 0.0 -1.4055 -56.6448 151.0728 57.7266 2.4872 -149.7952 -151.6847 153.076 0.7936 32.7478 -147.2522 -32.7478 147.2522 180.0 0.0 -35.7677 142.6284 29.3026 -152.3013 -179.3954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2QZVPP (5D, 7F) 1037 793 A' A" 818 642 A' A" 1460 2910 1830 201 201 8948.4477726444 20 20 14 2.04e+00 60 F 0.000000 1.693384 0.000000 1.678057 2.613503 0.000000 1.678057 1.848721 1.846248 0.000000 1.693384 1.848413 1.848721 2.613503 0.000000 2.924235 1.817306 2.892498 1.868446 2.860729 0.000000 2.774415 2.699589 1.748761 1.748761 2.699589 1.781820 0.000000 2.926025 1.839262 2.872956 2.872956 1.839262 1.830068 2.462368 0.000000 2.924235 2.860729 1.868446 2.892498 1.817306 2.640737 1.781820 1.830068 0.000000 3.686146 2.923987 2.933775 2.933775 2.923987 1.704669 1.634540 1.691824 1.704669 0.000000 3.190352 4.513792 1.956001 3.448166 3.507272 4.730742 3.222428 4.733171 3.293312 4.527239 0.000000 3.190352 3.507272 3.448166 1.956001 4.513792 3.293312 3.222428 4.733171 4.730742 4.527239 4.367725 0.000000 4.563846 3.285357 4.732428 3.291647 4.729489 1.945981 3.428041 3.467666 4.508076 3.152202 6.459222 3.790976 0.000000 1.936258 3.282215 3.264457 3.264457 3.282215 4.733189 4.606422 4.737825 4.733189 5.622403 3.954255 3.954255 6.118546 0.000000 3.145225 1.949121 4.482202 3.451655 3.461918 3.245009 4.565788 3.285636 4.714312 4.564049 6.284086 4.488542 3.805666 3.878405 0.000000 3.145225 3.461918 3.451655 4.482202 1.949121 4.714312 4.565788 3.285636 3.245009 4.564049 4.488542 6.284086 6.497236 3.878405 4.428558 0.000000 4.580826 3.295259 4.734306 4.734306 3.295259 3.424634 4.343777 1.949773 3.424634 3.129225 6.510884 6.510884 4.417114 6.145047 3.838968 3.838968 0.000000 4.563846 4.729489 3.291647 4.732428 3.285357 4.508076 3.428041 3.467666 1.945981 3.152202 3.790976 6.459222 6.261853 6.118546 6.497236 3.805666 4.417114 0.000000 5.620947 4.757409 4.722773 4.722773 4.757409 3.291693 3.261924 3.326681 3.291693 1.937232 6.020052 6.020052 3.886167 7.556846 6.162489 6.162489 3.942991 3.886167 0.000000 4.680066 4.864274 3.409393 3.409393 4.864274 3.641446 2.273225 4.637333 3.641446 3.285744 3.766376 3.766376 4.523865 6.213753 6.618087 6.618087 6.380784 4.523865 3.881653 0.000000 B10Br9Kr(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911.044 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2 -26171.2114359 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 5.62D-13 2.22D-09 XBig12= 4.03D+02 5.76D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.62D-13 2.22D-09 XBig12= 9.52D+01 1.26D+00. 45 vectors produced by pass 2 Test12= 5.62D-13 2.22D-09 XBig12= 3.46D+00 1.93D-01. 45 vectors produced by pass 3 Test12= 5.62D-13 2.22D-09 XBig12= 2.14D-01 4.06D-02. 45 vectors produced by pass 4 Test12= 5.62D-13 2.22D-09 XBig12= 5.92D-03 9.62D-03. 45 vectors produced by pass 5 Test12= 5.62D-13 2.22D-09 XBig12= 9.25D-05 1.44D-03. 45 vectors produced by pass 6 Test12= 5.62D-13 2.22D-09 XBig12= 6.95D-07 1.19D-04. 43 vectors produced by pass 7 Test12= 5.62D-13 2.22D-09 XBig12= 9.74D-09 7.67D-06. 23 vectors produced by pass 8 Test12= 5.62D-13 2.22D-09 XBig12= 6.04D-11 6.85D-07. 3 vectors produced by pass 9 Test12= 5.62D-13 2.22D-09 XBig12= 2.80D-13 6.02D-08. 3 vectors produced by pass 10 Test12= 5.62D-13 2.22D-09 XBig12= 2.64D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 387 with 45 vectors. Isotropic polarizability for W= 0.000000 331.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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20.50779 20.55289 20.55949 20.57994 20.58386 20.65348 20.70501 20.76214 29.58837 29.59640 29.68467 29.68707 29.74469 29.78507 29.83295 29.85159 29.86906 32.62069 34.32491 34.32732 34.32901 34.32990 34.33210 34.33265 34.33337 34.33554 34.33783 34.33946 34.34340 34.34371 34.34590 34.34677 34.34843 34.34885 34.35251 34.35307 34.35706 34.36052 34.36224 34.36595 34.36723 34.36911 34.37479 34.37694 34.37793 34.38082 34.38393 34.38815 34.38859 34.39763 34.40030 34.40360 34.40677 34.41021 34.41302 34.41385 34.41480 34.41548 34.41794 34.42274 34.42469 34.43294 34.43395 34.43820 34.44589 34.44645 34.45006 34.45246 34.45396 34.45512 34.45998 34.46069 34.46108 34.46332 34.46393 34.47048 34.47184 34.47413 34.47992 34.48298 34.48710 38.14175 38.14252 38.16872 38.17477 38.22155 38.23672 38.24754 95.20504 95.21802 95.29732 95.30022 95.35368 95.38866 95.43508 95.45392 95.47180 103.17627 103.27265 103.35322 103.45506 103.47828 103.48714 103.49171 103.53672 103.59880 103.66381 104.16327 321.99374 322.00261 322.07676 322.07962 322.12915 322.16041 322.20421 322.22229 322.23958 352.646001819 .40016 1819.417801819 .548971819 .559801819 .650181819 .70723 1819.781231819 .820501819 .850991978 .38725 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 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Kr 0.143159 0.084635 0.076485 0.076485 0.084635 0.117295 0.068179 0.069007 0.117295 -0.001596 -0.237200 -0.237200 -0.219572 -0.199231 -0.239896 -0.239896 -0.236816 -0.219572 -0.183252 0.177056 -1.00000 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 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Kr 0.143159 0.084635 0.076485 0.076485 0.084635 0.117295 0.068179 0.069007 0.117295 -0.001596 -0.237200 -0.237200 -0.219572 -0.199231 -0.239896 -0.239896 -0.236816 -0.219572 -0.183252 0.177056 -1.00000 327.557 -0.461 342.958 0.000 0.000 324.078 578.421 8.531 579.321 -0.000 0.000 562.253 -0.3759 -0.0064 0.0028 0.0077 0.7692 1.3803 44.3964 53.5669 57.9581 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 A"|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A"|A'|A'|A'|A"|A'|A"|A'|A' 44.3956 53.5669 57.9580 59.1788 63.4314 65.2061 66.5121 68.5068 71.3538 72.8175 75.2575 76.2775 81.0656 84.0627 84.7377 94.2676 102.0758 113.1303 185.5468 185.5621 196.7572 199.4487 202.1584 208.3029 374.4089 381.9807 390.9391 391.3736 404.7284 429.0617 436.8775 504.4167 521.0011 540.7976 549.5797 579.3743 622.3178 645.8679 665.4513 675.5998 698.6599 719.6658 787.9853 804.8945 856.8243 890.8858 913.1966 937.0070 967.0386 968.0525 980.0642 980.2412 1113.5849 1147.5349 76.5380 77.8940 77.5400 78.3569 78.5283 76.4996 77.2660 78.3585 77.8100 74.9816 77.2198 72.2453 77.8141 78.5528 76.9907 52.4070 47.5036 45.3044 59.5424 59.1546 65.4709 68.4279 69.0177 70.0909 12.2755 11.2902 12.6295 11.3555 11.1756 13.6877 13.2574 11.2189 11.1655 11.0529 11.0743 11.0670 11.0291 11.1430 11.1187 11.1099 11.2209 11.2885 11.1369 11.0496 11.1044 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0 1-A' -26171.2114359 3.731E-9 2.272E-6 0.0532886 0.0781524 -26171.1332836 -26171.1323394 -26171.2197712 -9.1154503,-3.2329839,12.3484342,0.,-2.4446738,0. CS [SG(B4Br3Kr1),X(B6Br6)] 0.6603451 0. -2.329609 0.946277 0. -0.268033 0. -0.2180664 0. -0.2679627 0. -0.1713125 -0.068951 0.2170914 -0.1887914 0.1761767 0.3134017 -0.5124005 -0.207612 -0.5090646 0.5029994 0.0680497 -0.2824255 0.3242859 -0.244077 0.3146359 -0.4024504 0.3360289 -0.4018538 0.1648244 0.0680497 0.2824255 0.3242859 0.244077 0.3146359 0.4024505 0.3360289 0.4018538 0.1648244 -0.068951 -0.2170914 -0.1887914 -0.1761767 0.3134017 0.5124005 -0.207612 0.5090647 0.5029994 -0.0231251 -0.3723008 -0.0216215 -0.3727037 0.7174433 0.0569379 -0.0593969 0.1253211 -0.0311157 0.0791047 0. -0.1995997 0. 0.0224874 0. -0.1585058 0. 1.2044696 0.2046901 0. 0.4515392 0. -0.0937484 0. 0.4958133 0. 0.6129613 -0.0231251 0.3723008 -0.0216215 0.3727037 0.7174432 -0.0569379 -0.0593969 -0.1253211 -0.0311157 0.8060432 0. -0.2408934 0. -0.1999979 0. -0.259197 0. -0.3372995 -0.2768765 0.215282 -0.1879569 0.2174287 -0.4002126 0.2675665 -0.1949893 0.2621427 -0.3866159 -0.2768765 -0.215282 -0.1879569 -0.2174287 -0.4002126 -0.2675665 -0.1949893 -0.2621427 -0.3866159 -0.1921615 0.2415469 0.0177951 0.2411885 -0.6909617 -0.0594844 0.0271462 -0.0764813 -0.1202561 -0.8098486 0. 0.1293991 0. -0.1224143 0. 0.1342938 0. -0.1372013 -0.1555994 -0.1201938 0.1181306 -0.1195167 -0.4298582 0.3368259 0.1328913 0.339154 -0.4961127 -0.1555994 0.1201938 0.1181306 0.1195167 -0.4298582 -0.3368259 0.1328913 -0.339154 -0.4961127 -0.3496481 0. -0.3242197 0. -0.1113638 0. -0.3361259 0. -0.5987291 -0.1921615 -0.2415469 0.0177951 -0.2411885 -0.6909617 0.0594844 0.0271462 0.0764813 -0.1202561 -0.7537035 0. 0.1860883 0. -0.1159831 0. 0.1741279 0. -0.1679203 0.1744132 0. 0.1420357 0. 0.19019 0. 0.1494202 0. -0.672415 341.4092822|0.|324.0781263|-4.6550834|0.|329.105836 -0.000000616 0.000000000 -0.000003060 -0.000001886 -0.000000010 -0.000000984 0.000001097 0.000000224 -0.000001665 0.000001097 -0.000000224 -0.000001665 -0.000001886 0.000000010 -0.000000984 0.000000104 -0.000000029 0.000001363 0.000002382 -0.000000000 0.000001111 -0.000002005 0.000000000 0.000001622 0.000000104 0.000000029 0.000001363 0.000000804 -0.000000000 0.000002642 0.000003401 -0.000000013 -0.000003222 0.000003401 0.000000013 -0.000003222 0.000000516 -0.000000022 0.000002498 -0.000001284 -0.000000000 -0.000006388 -0.000004255 -0.000000041 -0.000001704 -0.000004255 0.000000041 -0.000001704 -0.000004744 0.000000000 0.000003561 0.000000516 0.000000022 0.000002498 0.000001538 -0.000000000 0.000006407 0.000005971 -0.000000000 0.000001533 911.044 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,14,19,15,16,17,12,11,13,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6/rA:20B5B6B6B6B6B6B6B6B6B5BrBrBrBrBrBrBrBrBrKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s1;s2;s5;s8;s9;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;