Gaussian 16 GINC-KWY-DESKTOP KWY Title CardRequired ES64L-G16RevA.03 6-Feb-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (5D, 7F) def2SVP RM062X def2SVP FTS # opt=(modredundant,maxstep=10,TS,noeigen,recalc=15,gdiis) freq scrf=(smd,solvent=tetrahydrofuran) nosymm def2svp m062x 388.9005999999998 -1 1 AuxInfo=1/0/N:46,18,22,26,30,14,3,2,12,4,1,17,16,9,34,5,10,11;35,36,42,43,41,44,45/E:(2,3,4,5)(12,13)(17,18);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.3,9.3,10.3,14.4;3.3,4.3,5.2,6.1,7.1/rA:49CC3C3C3OHHHB4OOC3HC3HCCCHHHCHHHCHHHCHHHBrCCHHHHN2C3C3O1O1CHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s9;s9;s9;s12;s12;s14;s11;s10s16;s17;s18;s18;s18;s17;s22;s22;s22;s16;s26;s26;s26;s16;s30;s30;s30;s1;;s35;s35;s35;s36;s36;;s35s41;s36s41;s42;s43;s14;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Zweifei/Me_NBS_5Br.log chk=Me_NBS_5Br.chk # opt=(modredundant,maxstep=10,TS,noeigen,recalc=15,gdiis) freq scrf=( 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=15/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=15/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=15/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms H49 and O45 Dist= 4.65D+00. The following ModRedundant input section has been read: B 4 9 B B 4 12 B B 9 12 B B 34 41 B 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 4 9 9 9 10 11 12 12 14 14 16 16 16 17 17 18 18 18 22 22 22 26 26 26 30 30 30 34 35 35 35 35 36 36 36 41 41 42 43 45 46 46 46 2 5 6 34 3 7 4 8 5 9 12 10 11 12 17 16 13 14 15 46 17 26 30 18 22 19 20 21 23 24 25 27 28 29 31 32 33 41 36 37 38 42 39 40 43 42 43 44 45 49 47 48 49 1.4865 1.4179 1.0955 1.9752 1.3414 1.0893 1.465 1.0879 1.3258 1.5769 2.1032 1.4331 1.4396 1.6979 1.4216 1.4208 1.0983 1.3414 1.0995 1.4946 1.5674 1.5212 1.5305 1.5301 1.5205 1.1006 1.1 1.0999 1.1003 1.101 1.0976 1.1009 1.0979 1.1004 1.0999 1.1001 1.1003 2.8411 1.5175 1.0997 1.1004 1.5453 1.1003 1.0996 1.5445 1.3584 1.3538 1.2216 1.2257 2.4605 1.1028 1.1037 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A93 A94 A95 A96 A97 2 2 2 5 5 6 1 1 3 2 2 4 3 3 3 5 5 1 4 4 10 10 11 9 9 4 4 9 9 13 12 12 15 11 11 11 17 17 26 10 10 10 16 16 18 17 17 17 19 19 20 17 17 17 23 23 24 16 16 16 27 27 28 16 16 16 31 31 32 36 36 36 37 37 38 35 35 35 39 39 40 34 34 42 35 35 41 36 36 41 43 14 14 14 47 47 48 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 9 9 9 9 9 10 11 12 12 12 12 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 42 42 42 43 43 43 45 46 46 46 46 46 46 5 6 34 6 34 34 3 7 7 4 8 8 5 9 12 9 12 4 10 11 11 12 12 17 16 13 14 13 14 14 15 46 46 17 26 30 26 30 30 16 18 22 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 37 38 42 38 42 42 39 40 43 40 43 43 42 43 43 41 44 44 41 45 45 49 47 48 49 48 49 49 104.1475 117.1377 109.5282 109.2165 108.8662 107.7067 108.1308 123.1427 128.6168 107.7156 128.7093 123.5749 108.3118 127.4815 108.4819 122.743 101.7956 110.2791 122.8055 114.5445 108.9234 112.6751 115.5493 106.7586 106.5476 104.0736 117.2281 116.1491 124.4558 119.3505 117.87 125.2413 116.8822 102.0912 109.1931 108.934 114.5401 111.685 109.9984 102.3641 108.4598 109.2745 111.6364 114.557 110.1227 110.6366 112.175 108.6628 108.6303 108.2063 108.4282 109.6537 111.0597 111.058 108.1194 107.9364 108.9142 111.0667 111.1366 109.6243 108.8897 108.0551 107.9658 110.8372 112.0198 108.6249 108.7374 108.1065 108.4091 114.6932 113.9599 103.2327 107.1979 108.9819 108.526 113.9609 114.757 103.1925 107.192 108.4885 108.995 118.4223 114.5431 110.2674 111.4849 121.8745 126.6398 111.7004 121.3195 126.9789 124.6008 111.0695 109.4553 111.6789 106.3362 109.9211 108.1947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A98 A99 A100 A101 1 45 1 45 34 49 34 49 41 46 41 46 12 1 12 1 -1 -1 -2 -2 173.81 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4295 184.2287 173.1787 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 5 5 6 6 34 34 2 6 34 2 2 5 5 6 6 1 1 7 7 2 2 2 8 8 8 3 9 12 3 3 5 5 3 3 5 5 4 11 12 4 10 12 10 10 11 11 9 9 9 9 9 9 4 4 9 9 13 13 12 12 12 15 15 15 11 11 11 26 26 26 30 30 30 11 11 11 17 17 17 30 30 30 11 11 11 17 17 17 26 26 26 10 10 10 16 16 16 22 22 22 10 10 10 16 16 16 18 18 18 37 37 37 38 38 38 42 42 42 36 36 37 37 38 38 35 35 39 39 40 40 34 34 43 43 34 34 42 42 36 41 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 41 41 41 41 41 43 43 45 45 45 2 2 2 2 2 2 5 5 5 41 41 41 41 41 41 3 3 3 3 4 4 4 4 4 4 5 5 5 9 9 9 9 12 12 12 12 10 10 10 11 11 11 12 12 12 12 17 17 17 16 16 16 14 14 14 14 14 14 46 46 46 46 46 46 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 43 43 43 43 43 43 42 42 42 42 43 43 43 43 45 45 46 46 46 3 7 3 7 3 7 4 4 4 42 43 42 43 42 43 4 8 4 8 5 9 12 5 9 12 1 1 1 10 11 10 11 13 14 13 14 17 17 17 16 16 16 13 14 13 14 16 18 22 17 26 30 15 46 15 46 15 46 47 48 49 47 48 49 10 18 22 10 18 22 10 18 22 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 39 40 43 39 40 43 39 40 43 41 44 41 44 41 44 41 45 41 45 41 45 35 44 35 44 36 45 36 45 49 49 14 47 48 -9.6638 173.8476 -130.369 53.1424 106.6461 -69.8425 12.2674 138.142 -104.504 110.61 -117.5411 -137.6094 -5.7605 -20.6023 111.2466 3.9019 -175.9645 -179.8614 0.2722 3.7817 -162.5588 -105.9522 -176.3435 17.3161 73.9227 -10.2889 156.8375 103.9304 -164.2655 -28.3321 31.1934 167.1267 123.7594 -10.4501 9.6662 -124.5433 126.6385 -11.3873 -140.9823 -155.2032 -13.3715 114.623 -36.1341 141.4136 -162.2404 15.3073 28.8205 -89.2866 150.6495 29.9313 151.554 -88.2972 -48.1127 130.9274 7.3211 -173.6388 -175.2044 3.8357 119.4981 -123.3876 -3.6002 -61.4532 55.661 175.4484 -36.532 79.2966 -154.6767 -154.3979 -38.5693 87.4574 79.7186 -164.4528 -38.4261 -173.1407 -51.7494 67.5213 -59.3903 62.001 -178.7282 67.3667 -171.242 -51.9712 64.1793 -174.1737 -54.4528 -47.8279 73.8191 -166.4601 -176.1704 -54.5234 65.1975 63.3179 -175.207 -55.3409 -48.7226 72.7526 -167.3813 -177.1485 -55.6734 64.1928 66.8417 -173.7261 -52.3625 -179.0049 -59.5727 61.791 -52.1955 67.2367 -171.3997 4.2558 -119.878 121.6817 128.3427 4.2089 -114.2314 -114.1619 121.7043 3.2641 -3.3074 176.9944 -125.6322 54.6695 117.9425 -61.7557 -2.5912 177.7861 118.6205 -61.0021 -124.9747 55.4027 136.4707 -43.8486 1.7763 -178.5431 -136.0321 43.5644 0.5529 -179.8506 -164.0261 16.4128 -101.2148 131.7105 17.8192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 49 1.00e+00 60 F Berny optimization. saddle point Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00521 0.00015 0.00055 0.00175 0.00258 0.00282 0.00305 0.00332 0.00436 0.00464 0.00487 0.00545 0.00703 0.00790 0.00968 0.01109 0.01154 0.01195 0.01309 0.01480 0.01516 0.01770 0.01968 0.01995 0.02275 0.02310 0.02699 0.02972 0.03393 0.03451 0.03644 0.03766 0.04056 0.04091 0.04136 0.04219 0.04226 0.04291 0.04316 0.04360 0.04382 0.04410 0.04459 0.04519 0.04584 0.04684 0.04797 0.05149 0.05816 0.05966 0.06328 0.06385 0.06983 0.07049 0.07577 0.07783 0.07946 0.08318 0.08528 0.08788 0.08905 0.09047 0.09102 0.09415 0.09861 0.10436 0.10873 0.11033 0.11670 0.11744 0.11826 0.11911 0.12071 0.12088 0.12831 0.13566 0.13650 0.13952 0.14061 0.14190 0.14220 0.14977 0.15389 0.15569 0.15722 0.17087 0.18352 0.18783 0.18858 0.19825 0.20128 0.20554 0.21119 0.22902 0.25398 0.25964 0.26245 0.26527 0.28002 0.28076 0.28376 0.28650 0.29233 0.29598 0.30229 0.30759 0.31782 0.32941 0.33609 0.33778 0.33968 0.34144 0.34219 0.34254 0.34290 0.34352 0.34383 0.34436 0.34448 0.34489 0.34518 0.34526 0.34571 0.34600 0.34763 0.34849 0.34900 0.35121 0.35244 0.35353 0.35698 0.37533 0.37864 0.39172 0.40380 0.43757 0.45035 0.58648 0.60938 0.81364 0.85953 R11 D37 D40 D31 D56 1 -0.44598 0.32674 -0.29892 -0.25437 0.25068 D55 R38 D54 D53 R14 1 2 0.00020343 0.00000002 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 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-3.09056 -0.97042 1.12193 1.16845 -3.02952 -0.91133 -3.12321 -1.03800 1.08019 -0.91092 1.17429 -2.99071 0.04798 -2.11844 2.10030 2.21340 0.04698 -2.01747 -2.01580 2.10096 0.03651 -0.04370 3.10266 -2.17528 0.97109 2.07621 -1.06061 -0.02217 3.12114 2.09702 -1.04286 -2.15462 0.98869 2.41632 -0.73032 0.03137 -3.11527 -2.45568 0.68408 -0.00537 3.13439 -2.85087 0.29272 -1.67691 2.40588 0.41428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000972 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.414204e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 4 9 9 9 10 11 12 12 14 14 16 16 16 17 17 18 18 18 22 22 22 26 26 26 30 30 30 34 35 35 35 35 36 36 36 41 41 42 43 45 46 46 46 2 5 6 34 3 7 4 8 5 9 12 10 11 12 17 16 13 14 15 46 17 26 30 18 22 19 20 21 23 24 25 27 28 29 31 32 33 41 36 37 38 42 39 40 43 42 43 44 45 49 47 48 49 1.4847 1.4207 1.0958 1.9727 1.3424 1.0894 1.4628 1.0878 1.3198 1.5889 2.1425 1.4366 1.4441 1.6802 1.4202 1.4196 1.0987 1.3421 1.0996 1.4957 1.5675 1.5214 1.5306 1.5304 1.5208 1.1007 1.1 1.0999 1.1003 1.101 1.0977 1.101 1.0979 1.1005 1.1 1.1002 1.1003 2.7945 1.5178 1.0997 1.1003 1.5451 1.1001 1.0998 1.5441 1.3584 1.3541 1.2216 1.2253 2.3793 1.1028 1.1033 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 2 5 5 6 1 1 3 2 2 4 3 3 3 5 5 1 4 4 10 10 11 9 9 4 4 9 9 13 12 12 15 11 11 11 17 17 26 10 10 10 16 16 18 17 17 17 19 19 20 17 17 17 23 23 24 16 16 16 27 27 28 16 16 16 31 31 32 36 36 36 37 37 38 35 35 35 39 39 40 34 34 42 35 35 41 36 36 41 43 14 14 14 47 47 48 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 9 9 9 9 9 10 11 12 12 12 12 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 42 42 42 43 43 43 45 46 46 46 46 46 46 5 6 34 6 34 34 3 7 7 4 8 8 5 9 12 9 12 4 10 11 11 12 12 17 16 13 14 13 14 14 15 46 46 17 26 30 26 30 30 16 18 22 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 37 38 42 38 42 42 39 40 43 40 43 43 42 43 43 41 44 44 41 45 45 49 47 48 49 48 49 49 104.032 116.9743 110.0037 109.0941 108.6731 107.8003 108.2043 123.1003 128.6048 107.6805 128.739 123.58 108.4905 127.4418 108.68 122.3069 102.1988 110.49 121.7429 113.6145 108.6227 113.4462 115.6998 106.7578 106.6899 103.2495 117.271 117.1953 123.9416 118.8623 117.7256 125.4032 116.8703 102.1794 109.2566 108.8433 114.4972 111.6638 110.0043 102.3361 108.5695 109.2548 111.6162 114.5572 110.0901 110.6566 112.2209 108.6265 108.5944 108.2014 108.438 109.6667 111.0994 111.0154 108.1261 107.918 108.9154 111.1034 111.1133 109.6411 108.8789 108.0594 107.9411 110.7304 112.1216 108.6107 108.7782 108.0854 108.4062 114.5461 114.0801 103.2979 107.2014 108.8708 108.5966 114.0988 114.6036 103.2251 107.1959 108.5479 108.9164 121.5854 113.4628 110.3789 111.401 121.9284 126.6699 111.6372 121.4151 126.9477 134.2505 111.0204 109.6803 111.7164 106.1743 109.7473 108.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 A99 A100 1 45 1 34 49 34 41 46 41 12 1 12 -1 -1 -2 175.0682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8026 185.4796 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 5 5 6 6 34 34 2 6 34 2 2 5 5 6 6 1 1 7 7 2 2 2 8 8 8 3 9 12 3 3 5 5 3 3 5 5 4 11 12 4 10 12 10 10 11 11 9 9 9 9 9 9 4 4 9 9 13 13 12 12 12 15 15 15 11 11 11 26 26 26 30 30 30 11 11 11 17 17 17 30 30 30 11 11 11 17 17 17 26 26 26 10 10 10 16 16 16 22 22 22 10 10 10 16 16 16 18 18 18 37 37 37 38 38 38 42 42 42 36 36 37 37 38 38 35 35 39 39 40 40 34 34 43 43 34 34 42 42 36 41 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 41 41 41 41 41 43 43 45 45 2 2 2 2 2 2 5 5 5 41 41 41 41 41 41 3 3 3 3 4 4 4 4 4 4 5 5 5 9 9 9 9 12 12 12 12 10 10 10 11 11 11 12 12 12 12 17 17 17 16 16 16 14 14 14 14 14 14 46 46 46 46 46 46 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 43 43 43 43 43 43 42 42 42 42 43 43 43 43 45 45 46 46 3 7 3 7 3 7 4 4 4 42 43 42 43 42 43 4 8 4 8 5 9 12 5 9 12 1 1 1 10 11 10 11 13 14 13 14 17 17 17 16 16 16 13 14 13 14 16 18 22 17 26 30 15 46 15 46 15 46 47 48 49 47 48 49 10 18 22 10 18 22 10 18 22 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 39 40 43 39 40 43 39 40 43 41 44 41 44 41 44 41 45 41 45 41 45 35 44 35 44 36 45 36 45 49 49 14 47 -8.6095 174.5829 -128.9768 54.2155 107.634 -69.1737 10.8309 136.3712 -106.3408 117.9182 -108.6519 -129.8227 3.6071 -13.3497 120.0802 3.6123 -176.1258 -179.8101 0.4518 3.1887 -161.7933 -107.192 -177.0565 17.9614 72.5627 -9.0018 156.9099 105.6947 -163.2813 -30.4151 33.6218 166.4879 121.5368 -11.2521 6.9793 -125.8097 122.4069 -12.466 -142.6276 -151.269 -12.3973 116.5158 -38.2818 141.397 -164.7951 14.8838 29.558 -88.5591 151.3626 29.4488 151.0993 -88.7612 -50.5624 129.0693 4.4149 -175.9534 -175.9113 3.7204 116.6119 -126.3635 -6.253 -63.7536 53.271 173.3815 -36.712 79.2198 -154.8153 -154.689 -38.7573 87.2077 79.4725 -164.5957 -38.6308 -173.2583 -51.8716 67.3647 -59.3816 62.0051 -178.7586 67.3176 -171.2957 -52.0594 63.8135 -174.4921 -54.7211 -48.237 73.4575 -166.7715 -176.5107 -54.8162 64.9548 63.3674 -175.1577 -55.2749 -48.6909 72.784 -167.3332 -177.0754 -55.6005 64.2823 66.9482 -173.578 -52.2148 -178.9461 -59.4722 61.8909 -52.1915 67.2824 -171.3545 2.7723 -121.3547 120.3584 126.842 2.7151 -115.5718 -115.4768 120.3962 2.1093 -2.5188 177.757 -124.653 55.6228 118.9394 -60.7848 -1.2861 178.8138 120.1312 -59.7689 -123.4696 56.6303 138.4385 -41.8533 1.8027 -178.4891 -140.6851 39.2082 -0.3008 179.5924 -163.3537 16.7625 -96.0737 137.8554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.9005999999998 AuxInfo=1/0/N:46,18,22,26,30,14,3,2,12,4,1,17,16,9,34,5,10,11;35,36,42,43,41,44,45/E:(2,3,4,5)(12,13)(17,18);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.3,9.3,10.3,14.4;3.3,4.3,5.2,6.1,7.1/rA:49CC3C3C3OHHHB4OOC3HC3HCCCHHHCHHHCHHHCHHHBrCCHHHHN2C3C3O1O1CHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s9;s9;s9;s12;s12;s14;s11;s10s16;s17;s18;s18;s18;s17;s22;s22;s22;s16;s26;s26;s26;s16;s30;s30;s30;s1;;s35;s35;s35;s36;s36;;s35s41;s36s41;s42;s43;s14;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486495 0.000000 2.291329 1.341446 0.000000 2.251909 2.267535 1.465003 0.000000 1.417862 2.291351 2.263722 1.325789 0.000000 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-31.8416 35.7589 -15495.6950 -2087.4003 -1829.2158 -853.4567 -304.7022 -282.7865 -230.7642 -22.0174 -230.9155 -2872.1058 -2715.8786 -647.1342 -226.0611 -38.2029 -73.6709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.9005999999998 AuxInfo=1/0/N:46,18,22,26,30,14,3,2,12,4,1,17,16,9,34,5,10,11;35,36,42,43,41,44,45/E:(2,3,4,5)(12,13)(17,18);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.3,9.3,10.3,14.4;3.3,4.3,5.2,6.1,7.1/rA:49CC3C3C3OHHHB4OOC3HC3HCCCHHHCHHHCHHHCHHHBrCCHHHHN2C3C3O1O1CHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s9;s9;s9;s12;s12;s14;s11;s10s16;s17;s18;s18;s18;s17;s22;s22;s22;s16;s26;s26;s26;s16;s30;s30;s30;s1;;s35;s35;s35;s36;s36;;s35s41;s36s41;s42;s43;s14;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484692 0.000000 2.291649 1.342406 0.000000 2.252303 2.265984 1.462820 0.000000 1.420711 2.290327 2.259685 1.319765 0.000000 1.095817 2.209313 3.148335 3.078425 2.058587 0.000000 2.271039 1.089386 2.194021 3.335163 3.333651 2.717259 0.000000 3.358890 2.193871 1.087829 2.254664 3.289256 4.184492 2.702867 0.000000 3.737889 3.786645 2.736908 1.588923 2.551071 4.551401 4.819534 3.069453 0.000000 4.514677 4.899958 4.002351 2.643953 3.125761 5.132569 5.977098 4.428993 1.436634 0.000000 4.775703 4.418831 3.129349 2.539396 3.757411 5.597824 5.319851 2.948580 1.444127 2.339756 0.000000 3.580006 3.718457 2.956001 2.142540 2.743583 4.575345 4.657231 3.377119 1.680155 2.609149 2.648175 0.000000 3.492430 4.026764 3.579187 2.622361 2.686119 4.395348 4.965703 4.213829 2.391136 2.873004 3.604269 1.098738 0.000000 4.248784 4.018259 3.241598 3.004501 3.756005 5.328516 4.748939 3.340009 2.672533 3.778577 3.077397 1.342145 2.105288 0.000000 4.685539 4.125858 3.137641 3.202929 4.224964 5.758576 4.768385 2.872436 2.824742 4.078509 2.697451 2.093712 3.070110 1.099582 0.000000 5.934607 5.746785 4.493053 3.692192 4.744157 6.675918 6.686151 4.341155 2.297460 2.329201 1.419607 3.554987 4.349185 4.080717 3.780992 0.000000 5.632977 5.804769 4.744093 3.583021 4.275482 6.198965 6.838931 4.922700 2.292886 1.420171 2.326220 3.725610 4.191525 4.673211 4.691533 1.567508 0.000000 5.646356 5.783241 4.824261 3.798237 4.373645 5.996082 6.760341 5.023112 3.047496 2.396539 3.019958 4.683402 5.138197 5.673024 5.603716 2.562575 1.530429 0.000000 5.017623 4.965772 4.006380 3.208346 3.895127 5.364445 5.878049 4.151894 2.822670 2.692885 2.695833 4.487927 5.052010 5.384081 5.213130 2.726492 2.177689 1.100724 0.000000 6.684333 6.723583 5.715205 4.809768 5.447918 7.007929 7.654894 5.776047 4.002133 3.366770 3.677368 5.642587 6.156496 6.539092 6.357593 2.941462 2.196729 1.100030 1.787134 0.000000 5.564745 5.954458 5.192310 4.036373 4.277453 5.753695 6.950706 5.587254 3.498266 2.597620 3.849725 5.015381 5.253825 6.157669 6.252734 3.495912 2.151108 1.099893 1.782608 1.784705 0.000000 6.868450 7.201132 6.192362 4.945266 5.461963 7.388953 8.259402 6.402744 3.588416 2.398762 3.682115 4.722807 4.988211 5.669800 5.795852 2.598316 1.520767 2.500775 3.463797 2.743818 2.759352 0.000000 6.926625 7.448205 6.580088 5.237779 5.508443 7.308464 8.522595 6.935186 4.084226 2.711092 4.446923 5.199464 5.275760 6.295394 6.542133 3.539026 2.156325 2.674760 3.712712 2.960232 2.476970 1.100317 0.000000 7.768045 7.978721 6.893129 5.754798 6.381046 8.281575 9.007224 6.972207 4.387317 3.358582 4.160964 5.606317 5.981100 6.435866 6.415547 2.863139 2.174956 2.819214 3.801959 2.616980 3.234426 1.101001 1.782327 0.000000 7.087758 7.456630 6.455848 5.198094 5.702595 7.701247 8.518414 6.670451 3.729639 2.615627 3.907321 4.504866 4.689290 5.360760 5.584130 2.879189 2.171386 3.461500 4.316333 3.794016 3.714385 1.097676 1.777289 1.789034 0.000000 6.944810 6.549037 5.252069 4.724050 5.847180 7.617563 7.384288 4.870033 3.593393 3.684165 2.398860 4.927418 5.796453 5.289550 4.750391 1.521398 2.597969 2.915200 2.961275 2.768165 4.001117 3.413863 4.332535 3.191388 3.907627 0.000000 7.832015 7.544731 6.271974 5.618437 6.650239 8.456874 8.413174 5.948254 4.390166 4.162051 3.358278 5.729273 6.508323 6.163394 5.696692 2.175534 2.861930 3.143404 3.494070 2.680017 4.146330 3.190838 4.094508 2.628382 3.730336 1.100962 0.000000 6.659681 6.197956 4.956391 4.551019 5.641464 7.227868 6.981466 4.569185 3.733863 3.910035 2.615077 5.225255 6.089902 5.661682 5.101696 2.173341 2.881111 2.624768 2.377500 2.411700 3.707556 3.909425 4.649003 3.732124 4.595383 1.097905 1.788782 0.000000 7.374356 6.800660 5.464806 5.169452 6.395985 8.130418 7.544461 4.892209 4.093711 4.450277 2.714454 5.190343 6.158938 5.272483 4.556400 2.156660 3.538766 3.969189 3.872448 3.847852 5.059119 4.331762 5.318920 4.094026 4.645988 1.100463 1.781661 1.777853 0.000000 6.758841 6.618283 5.388376 4.593854 5.592790 7.607906 7.544231 5.210867 3.057448 3.026710 2.400319 3.687715 4.412369 3.952014 3.724631 1.530583 2.563425 3.901325 4.218576 4.218116 4.704312 2.916414 3.969862 3.144842 2.624069 2.500108 2.818622 3.462024 2.672340 0.000000 6.386769 6.426740 5.313308 4.380716 5.213829 7.256628 7.387998 5.312372 2.837371 2.704204 2.701964 3.081998 3.623462 3.444392 3.517491 2.178215 2.725299 4.217485 4.574671 4.732769 4.826741 2.955489 3.866002 3.487647 2.368141 3.463212 3.798459 4.318152 3.712256 1.100003 0.000000 7.744567 7.658485 6.427588 5.574735 6.516019 8.546090 8.599740 6.246187 4.013324 3.690347 3.368409 4.706295 5.332747 5.008751 4.799651 2.195765 2.946832 4.220552 4.735604 4.306056 4.994194 2.778406 3.858362 2.687250 2.424299 2.735208 2.608432 3.787525 2.945911 1.100200 1.788744 0.000000 7.024611 6.682049 5.417054 4.891283 6.008073 7.949600 7.509732 5.054599 3.504501 3.851637 2.598230 3.888399 4.748086 3.775851 3.313378 2.151330 3.495795 4.703966 4.826850 4.991615 5.588510 4.003491 5.060196 4.152064 3.707199 2.763953 3.241830 3.717855 2.480916 1.100286 1.781035 1.784805 0.000000 1.972697 2.845989 3.625630 3.555652 2.775713 2.532592 3.263893 4.557934 4.676710 5.413225 5.826645 3.776643 3.308481 4.182559 4.917553 6.959851 6.726783 7.087944 6.620985 8.168615 6.991856 7.777043 7.848037 8.771057 7.733108 8.170239 9.044504 8.093655 8.504121 7.418452 6.809437 8.420583 7.610678 0.000000 6.820853 7.752434 8.424190 8.109527 7.282463 7.058180 7.985912 9.249526 8.696244 9.020729 9.940914 7.350453 6.446290 7.528823 8.527540 10.793481 10.434088 11.137960 10.981512 12.224610 10.873001 10.984627 10.906767 12.066182 10.565154 12.226188 12.944653 12.415863 12.539887 10.725815 9.785894 11.561667 10.942107 4.932034 0.000000 6.678805 7.602441 8.045720 7.570153 6.870716 7.083827 8.001677 8.825395 7.900575 8.137128 9.121777 6.488485 5.546069 6.667101 7.716555 9.853645 9.521758 10.379621 10.327561 11.439331 10.163978 9.951104 9.920103 11.017593 9.428952 11.327497 11.984829 11.627546 11.630411 9.631248 8.638850 10.407007 9.862995 4.852111 1.517755 0.000000 7.074934 8.144054 8.873898 8.475561 7.520953 7.158764 8.400494 9.771267 9.102436 9.307412 10.416312 7.883234 6.922597 8.215372 9.230743 11.225788 10.723869 11.339557 11.215182 12.426284 10.971468 11.224482 11.039774 12.320381 10.853785 12.662520 13.345442 12.807989 13.057131 11.236861 10.293596 12.042886 11.541343 5.308692 1.099742 2.213553 0.000000 7.711716 8.539222 9.232659 9.017105 8.245626 7.968758 8.682158 10.004079 9.608279 9.997504 10.801196 8.193829 7.339021 8.239616 9.205311 11.683520 11.403612 12.141288 11.960849 13.226251 11.913872 11.964674 11.926653 13.036784 11.509302 13.106939 13.846413 13.316295 13.363005 11.556531 10.615884 12.400862 11.705460 5.777933 1.100265 2.208365 1.770788 0.000000 6.807181 7.869523 8.248942 7.590696 6.825643 7.150716 8.380873 9.080026 7.815234 7.856864 9.099338 6.523565 5.496625 6.888823 7.974626 9.707868 9.227257 10.080357 10.128303 11.124068 9.780270 9.523021 9.397401 10.598206 8.993230 11.208052 11.787625 11.523086 11.596378 9.487266 8.463200 10.189738 9.832707 5.144504 2.208475 1.100118 2.424294 3.010598 0.000000 7.533584 8.350317 8.706432 8.258070 7.680090 8.023982 8.737026 9.404586 8.461628 8.717486 9.602445 6.960403 6.073445 6.986425 8.015452 10.292931 10.062988 11.030066 11.008770 12.066121 10.878407 10.430554 10.466002 11.468812 9.816356 11.768990 12.409343 12.149057 12.003135 9.918836 8.904468 10.661006 10.083165 5.694563 2.214282 1.099795 2.993099 2.425033 1.770650 0.000000 4.758185 5.499642 6.126208 5.968244 5.297506 5.215822 5.743935 6.898098 6.661205 7.235851 7.815189 5.283196 4.537233 5.361048 6.292905 8.808169 8.625307 9.302812 9.018328 10.387669 9.186527 9.395314 9.464644 10.441373 9.059189 10.170474 10.978734 10.313528 10.414865 8.843086 8.007767 9.777829 8.967256 2.794519 2.400847 2.399995 3.149911 3.111769 3.117439 3.141829 0.000000 5.614037 6.436325 7.221422 7.093335 6.283048 5.856928 6.563650 8.036780 7.881999 8.389092 9.078719 6.579840 5.793198 6.708930 7.627325 10.070753 9.795560 10.391592 10.102171 11.487278 10.185109 10.536401 10.517582 11.602371 10.223096 11.431071 12.231680 11.528369 11.711533 10.150101 9.302956 11.070568 10.307456 3.692020 1.545060 2.401992 2.166975 2.163804 3.156211 3.196249 1.358381 0.000000 5.386450 6.186536 6.574908 6.182547 5.594682 5.935762 6.604710 7.315223 6.562667 6.969227 7.732734 5.095749 4.233369 5.205138 6.233481 8.561848 8.350795 9.201058 9.065130 10.264725 9.085730 8.934728 9.007105 9.984775 8.465266 10.000209 10.722290 10.273468 10.256508 8.401600 7.467989 9.254276 8.570386 3.557572 2.400052 1.544131 3.193625 3.155035 2.162250 2.166790 1.354126 2.227090 0.000000 5.764720 6.520987 7.481090 7.516616 6.653072 5.849982 6.473252 8.300496 8.493909 9.073588 9.664870 7.296571 6.588077 7.418234 8.254135 10.740291 10.464394 10.922724 10.540276 12.019166 10.696847 11.303689 11.264118 12.361409 11.078922 12.035273 12.880289 12.035519 12.314826 10.947342 10.163633 11.905512 11.085132 3.970654 2.424006 3.573459 2.724995 2.751109 4.273720 4.329027 2.306383 1.221575 3.407164 0.000000 5.320873 6.022087 6.159261 5.657591 5.270331 6.028541 6.570939 6.815685 5.781431 6.166337 6.884728 4.241297 3.404939 4.305042 5.364120 7.626278 7.498066 8.484214 8.414833 9.512685 8.455050 8.021998 8.182089 9.043234 7.475584 9.081642 9.768372 9.447902 9.306053 7.333251 6.372450 8.157344 7.487291 3.728417 3.573057 2.420332 4.323580 4.277638 2.738203 2.725301 2.308593 3.412681 1.225283 4.548941 0.000000 4.976579 4.834430 4.366031 4.268222 4.748837 6.042219 5.384487 4.500357 4.089150 5.050091 4.556415 2.522749 2.751910 1.495669 2.220977 5.469334 6.030034 7.103371 6.853021 7.984368 7.520238 6.870883 7.458486 7.667842 6.402135 6.687198 7.519066 7.122509 6.586795 5.088421 4.438609 6.065597 4.818005 4.297416 6.731106 5.825315 7.552087 7.304820 6.205159 5.970203 4.668993 6.013494 4.401829 6.806601 3.476342 0.000000 6.040679 5.860065 5.270128 5.126767 5.706219 7.110061 6.406746 5.268204 4.674689 5.526376 4.940935 3.223034 3.499603 2.153276 2.613892 5.660402 6.361385 7.568872 7.410335 8.368233 8.057967 7.049987 7.725219 7.766508 6.459320 6.826303 7.581533 7.400874 6.618516 4.993976 4.346833 5.871422 4.599580 5.376961 7.364622 6.332876 8.227467 7.866240 6.693290 6.306550 5.482658 6.800908 5.035118 7.661924 4.004168 1.102834 0.000000 5.026418 4.668577 4.360417 4.612681 5.086722 6.082504 5.005437 4.403743 4.726039 5.846285 5.094426 3.258573 3.547827 2.136740 2.532185 6.161103 6.807051 7.753197 7.367167 8.633320 8.196312 7.773628 8.368925 8.545812 7.381823 7.258124 8.168717 7.597030 7.070465 5.904009 5.372955 6.918331 5.519068 4.271982 6.779230 6.066423 7.658934 7.252307 6.607919 6.204394 4.617132 5.904395 4.610273 6.559197 3.905392 1.103269 1.763890 0.000000 4.826448 4.993991 4.732489 4.446727 4.628415 5.819762 5.577767 5.091140 4.362295 5.129366 5.117103 2.683760 2.449761 2.159952 3.123718 5.971117 6.273684 7.346392 7.165433 8.294823 7.612316 7.011394 7.462105 7.905260 6.499106 7.308225 8.089083 7.727199 7.339689 5.611077 4.808250 6.544439 5.519659 3.813821 5.716871 4.750107 6.521768 6.328865 5.105868 4.924184 3.772250 5.113012 3.351245 6.006708 2.379278 1.100259 1.801878 1.786238 0.000000 0.3766582 0.0894136 0.0823528 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.54D+02 5.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 1.60D+01 5.64D-01. 147 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.84D-01 7.79D-02. 147 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.44D-03 6.52D-03. 147 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 3.10D-05 4.50D-04. 147 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.40D-07 3.26D-05. 88 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 4.44D-10 1.64D-06. 7 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.23D-12 9.17D-08. 3 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 3.45D-15 4.19D-09. 3 vectors produced by pass 9 Test12= 4.08D-14 1.00D-09 XBig12= 4.78D-16 1.97D-09. 2 vectors produced by pass 10 Test12= 4.08D-14 1.00D-09 XBig12= 4.77D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.98D-15 Solved reduced A of dimension 985 with 150 vectors. Isotropic polarizability for W= 0.000000 313.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.515 22.543 313.017 5.530 26.992 267.915 313.222 19.833 298.006 12.083 22.240 264.995 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 6 6 6 6 8 1 1 1 5 8 8 6 1 6 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 35 6 6 1 1 1 1 7 6 6 8 8 6 1 1 1 0.000099283 -0.000043597 0.000025506 -0.000077527 0.000029925 0.000003722 -0.000086155 -0.000010607 0.000086982 -0.000820727 0.001822160 0.000591961 -0.000058650 -0.000077190 -0.000018547 -0.000028245 0.000006429 0.000021577 -0.000000495 -0.000007260 -0.000002497 -0.000002068 -0.000014849 -0.000007886 0.001084181 -0.000058570 0.000220668 0.000005346 0.000020139 0.000056422 -0.000114585 0.000059692 0.000001388 -0.000052655 -0.001632667 -0.000813006 -0.000035150 0.000028028 0.000044806 0.000117615 -0.000177185 -0.000278422 0.000043970 0.000057820 0.000115207 0.000033782 -0.000053705 0.000013235 0.000024941 -0.000035453 -0.000017188 0.000028002 -0.000007117 0.000005262 -0.000000977 -0.000001863 -0.000005251 -0.000008552 -0.000012195 -0.000001095 -0.000004418 -0.000004270 -0.000005866 -0.000016483 -0.000017230 0.000013173 -0.000006505 -0.000001431 0.000006743 -0.000001812 -0.000005340 -0.000004609 0.000005264 -0.000007114 -0.000003106 0.000009449 -0.000007349 0.000006352 0.000003056 -0.000004252 -0.000002059 -0.000006591 0.000003363 0.000000502 0.000002183 -0.000002237 -0.000001487 -0.000019531 -0.000020776 -0.000052756 -0.000018876 -0.000014967 0.000005378 0.000000337 -0.000009489 -0.000000770 0.000002114 0.000001387 0.000004381 -0.000095515 -0.000250803 -0.000270166 -0.000024758 0.000034620 -0.000000899 -0.000078282 0.000078810 -0.000059690 0.000009061 -0.000007359 -0.000012794 -0.000002789 -0.000017743 0.000008604 0.000052364 0.000017782 -0.000030658 -0.000010233 0.000010545 0.000029780 -0.000395772 0.000409055 -0.000224882 0.000245755 -0.000094373 0.000151469 0.000558469 -0.000354101 0.000378378 -0.000139545 0.000086628 0.000034980 0.000112162 0.000189086 -0.000358258 -0.000101016 0.000109329 0.000294166 -0.000117136 -0.000161744 0.000007092 0.000027851 0.000016776 0.000181377 -0.000140137 0.000131261 -0.000137220 0.001822160 0.000270860 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.57D+02 5.26D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 1.63D+01 6.59D-01. 147 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.93D-01 7.19D-02. 147 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.60D-03 5.99D-03. 147 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 3.26D-05 4.34D-04. 147 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.49D-07 3.04D-05. 87 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 4.65D-10 2.04D-06. 7 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.26D-12 1.11D-07. 3 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 3.49D-15 4.85D-09. 3 vectors produced by pass 9 Test12= 4.08D-14 1.00D-09 XBig12= 3.29D-16 1.49D-09. 2 vectors produced by pass 10 Test12= 4.08D-14 1.00D-09 XBig12= 3.60D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 984 with 150 vectors. Isotropic polarizability for W= 0.000000 315.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3690.73152280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT114984S Sun Feb 6 20:50:34 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 12 14 16 17 18 22 26 30 34 35 36 41 42 43 44 45 46 C C C C O B O O C C C C C C C C Br C C N C C O O C 0.189511 0.081407 0.061333 0.151850 -0.284993 0.082623 -0.339161 -0.359255 -0.114929 -0.081555 -0.062434 -0.071670 0.123853 0.128331 0.123028 0.125649 -0.010194 0.000003 0.014943 -0.356990 0.074194 0.083945 -0.354008 -0.349969 0.144487 -1.00000 -19.69130 -19.57286 -19.57245 -19.54186 -19.53949 -14.66758 -10.64633 -10.62553 -10.58819 -10.58765 -10.57725 -10.57356 -10.57326 -10.56225 -10.53930 -10.52115 -10.51982 -10.51810 -10.51783 -10.51563 -10.51403 -10.51376 -10.51179 -8.98427 -7.03288 -6.81216 -6.79995 -6.79965 -2.84427 -2.84021 -2.83995 -2.82925 -2.82925 -1.22459 -1.11687 -1.08582 -1.07077 -1.04311 -0.94346 -0.90940 -0.87929 -0.86048 -0.84721 -0.81178 -0.80455 -0.79165 -0.76148 -0.73545 -0.73281 -0.69667 -0.67404 -0.66844 -0.64971 -0.61882 -0.60130 -0.60060 -0.58425 -0.57110 -0.55504 -0.53987 -0.51648 -0.51218 -0.51027 -0.49962 -0.49125 -0.48519 -0.48213 -0.48068 -0.46348 -0.46267 -0.45554 -0.45344 -0.44864 -0.43869 -0.43476 -0.43287 -0.42677 -0.42207 -0.41765 -0.41688 -0.40931 -0.40810 -0.40782 -0.40421 -0.39791 -0.39142 -0.38658 -0.38441 -0.36869 -0.35692 -0.35606 -0.34810 -0.32978 -0.31801 -0.31047 -0.30573 -0.29108 -0.28035 -0.26298 -0.25200 -0.25152 -0.24475 -0.03790 0.05484 0.09258 0.09390 0.10759 0.13064 0.13422 0.13535 0.14370 0.14728 0.15494 0.15820 0.15937 0.16392 0.16685 0.16776 0.17101 0.18421 0.18722 0.18867 0.19629 0.20374 0.20678 0.21000 0.21671 0.21879 0.22880 0.23041 0.24171 0.24857 0.25062 0.25409 0.25506 0.26431 0.27100 0.27413 0.27646 0.28559 0.29277 0.30314 0.31770 0.32058 0.32593 0.33421 0.35495 0.36068 0.37173 0.37793 0.39033 0.40311 0.41187 0.41537 0.42577 0.43660 0.45063 0.45485 0.46017 0.46502 0.47270 0.48537 0.49934 0.50261 0.51179 0.51309 0.51710 0.52825 0.53266 0.54556 0.54950 0.55377 0.56029 0.56662 0.57504 0.58274 0.58815 0.59533 0.59971 0.60198 0.60474 0.60840 0.61889 0.62749 0.63340 0.64068 0.64365 0.64806 0.65257 0.65647 0.66906 0.67301 0.67857 0.68039 0.68246 0.69117 0.69654 0.69940 0.70195 0.70371 0.70632 0.71238 0.71817 0.72570 0.72826 0.72949 0.73249 0.73642 0.74101 0.74232 0.74592 0.74747 0.74983 0.75765 0.76252 0.76561 0.76732 0.76845 0.77037 0.77268 0.77895 0.77977 0.78112 0.78429 0.79098 0.79745 0.79771 0.80124 0.80570 0.80813 0.81199 0.81895 0.82293 0.83041 0.83750 0.84258 0.84363 0.85614 0.85862 0.87455 0.88496 0.90042 0.90714 0.91351 0.92930 0.93197 0.95290 0.97448 0.98863 1.00036 1.00363 1.02027 1.03004 1.03713 1.05268 1.06873 1.08542 1.10262 1.11444 1.12638 1.13256 1.16834 1.17943 1.18726 1.19203 1.20633 1.21499 1.22733 1.23333 1.23686 1.24879 1.25663 1.26129 1.28443 1.29831 1.32521 1.33243 1.33994 1.35514 1.36041 1.39017 1.39580 1.41064 1.41782 1.42513 1.42964 1.44601 1.45540 1.46327 1.46802 1.47457 1.48692 1.50319 1.51485 1.53077 1.54381 1.56420 1.59232 1.60247 1.60429 1.60829 1.61103 1.61955 1.62335 1.62709 1.63288 1.64446 1.65819 1.66715 1.68578 1.69437 1.69773 1.71070 1.71382 1.72518 1.72894 1.73483 1.75522 1.75613 1.76440 1.78348 1.78910 1.79018 1.79775 1.80758 1.81313 1.81734 1.82887 1.83628 1.83716 1.84249 1.84609 1.85086 1.85360 1.86316 1.86887 1.87702 1.87788 1.88226 1.88567 1.89265 1.90001 1.90497 1.91583 1.91770 1.92781 1.93682 1.94168 1.94403 1.94678 1.95857 1.96029 1.96858 1.97957 1.98827 1.98997 1.99902 2.00569 2.01352 2.01587 2.02609 2.03472 2.04413 2.05547 2.06545 2.08071 2.08677 2.10052 2.10216 2.11083 2.11997 2.12518 2.13171 2.13539 2.14851 2.15265 2.15644 2.16407 2.17074 2.17725 2.19586 2.20309 2.23004 2.25487 2.25668 2.26153 2.27380 2.29740 2.29968 2.30161 2.31536 2.32696 2.35129 2.35569 2.37999 2.38124 2.41819 2.43562 2.44490 2.44745 2.45779 2.45894 2.46858 2.48083 2.48380 2.49925 2.51509 2.52673 2.53809 2.54591 2.57519 2.57878 2.58115 2.61863 2.63356 2.63485 2.64730 2.65409 2.67533 2.68604 2.69416 2.70857 2.75279 2.75809 2.76612 2.76933 2.78349 2.79105 2.81607 2.83062 2.84287 2.84452 2.84907 2.85240 2.85410 2.88877 2.91128 2.91538 2.94220 2.94597 2.95412 2.95555 2.96265 2.97252 2.97503 2.97593 2.98021 2.99259 2.99947 3.01959 3.02220 3.03937 3.05531 3.06008 3.08155 3.08682 3.11641 3.12771 3.14400 3.17294 3.18860 3.21124 3.21393 3.23265 3.29005 3.30701 3.31026 3.31866 3.34483 3.39371 3.46452 3.47759 3.56988 3.59065 3.59293 3.63165 3.64026 3.68800 3.69543 3.72443 3.74884 3.80150 3.96343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C O H H H B O O C H C H C C C H H H C H H H C H H H C H H H Br C C H H H H N C C O O C H H H 0.058671 -0.001196 -0.019705 0.159059 -0.276258 0.127689 0.090943 0.076114 0.077644 -0.341896 -0.362777 -0.159975 0.043795 -0.143756 0.048074 -0.060427 -0.068623 0.002886 0.047447 0.033699 0.037352 0.015405 0.037379 0.035646 0.037246 0.014371 0.036956 0.033006 0.035994 0.004795 0.052270 0.032370 0.033354 0.001178 -0.092753 -0.081049 0.045278 0.048878 0.050112 0.045901 -0.360406 0.076631 0.088194 -0.353054 -0.343019 -0.022545 0.051842 0.047361 0.059901 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 12 14 16 17 18 22 26 30 34 35 36 41 42 43 44 45 46 C C C C O B O O C C C C C C C C Br C C N C C O O C 0.186360 0.089747 0.056409 0.159059 -0.276258 0.077644 -0.341896 -0.362777 -0.116180 -0.095682 -0.060427 -0.068623 0.121384 0.125677 0.120328 0.122789 0.001178 0.001403 0.014964 -0.360406 0.076631 0.088194 -0.353054 -0.343019 0.136560 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 314.494 22.778 303.618 7.127 20.713 259.799 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.7571 0.9347 -3.3229 13.2158 -243.9153 -166.1799 -160.0667 -18.0874 -9.8530 1.3137 -53.8613 23.8741 29.9872 -18.0874 -9.8530 1.3137 175.7538 223.3282 -71.7161 -15.5025 213.6166 65.7383 -53.3980 58.4598 -30.5097 34.3709 -15575.1846 -2192.4764 -1781.8083 -1104.9987 -239.6296 -417.1043 -215.5340 -31.8689 -205.3742 -2993.6860 -2673.8646 -651.8085 -215.8321 -44.1169 -98.7069 0 -3690.7315228 4.09E-9 5.401E-6 -40.0445666,17.7498043,22.2947623,-13.4475468,-7.3254822,0.9767234 C01 [X(C17H24B1Br1N1O5)] 5.4599407 -0.7164851 -1.285439 0.|0.|0.|0.|0.|0. -0.000000441 0.000003824 -0.000007526 -0.000000823 0.000009427 -0.000006217 -0.000001703 0.000009842 -0.000003858 0.000001055 0.000002797 -0.000004936 0.000001976 0.000003208 -0.000008151 0.000001590 0.000004344 -0.000011050 -0.000001350 0.000012311 -0.000006620 -0.000002252 0.000012118 -0.000002786 -0.000003269 0.000003164 -0.000002377 0.000001459 -0.000002510 -0.000003368 -0.000000708 0.000004977 -0.000000908 0.000001821 0.000000621 0.000002653 0.000000233 -0.000002254 0.000001398 -0.000002424 0.000003710 0.000005898 -0.000003012 0.000006736 0.000006030 -0.000000661 0.000002843 -0.000000578 0.000001082 -0.000001018 -0.000004340 0.000001991 0.000001069 -0.000009466 0.000001333 0.000004393 -0.000010013 0.000001952 0.000001668 -0.000010410 0.000003033 -0.000001432 -0.000012015 0.000002251 -0.000005651 -0.000003722 0.000003368 -0.000008011 -0.000006400 0.000001956 -0.000004728 -0.000003683 0.000001760 -0.000007396 -0.000000129 -0.000000972 0.000006249 -0.000001750 -0.000000559 0.000004260 -0.000002144 -0.000000864 0.000008273 -0.000005167 -0.000002327 0.000008779 0.000001031 -0.000001157 0.000000527 0.000004416 -0.000000751 -0.000002180 0.000005194 -0.000000808 -0.000001185 0.000004900 -0.000002354 0.000003382 0.000007032 -0.000001129 0.000005157 -0.000005669 0.000001920 -0.000009029 0.000003206 0.000001295 -0.000011695 0.000006702 0.000003344 -0.000011809 0.000001637 0.000000645 -0.000010104 0.000006238 0.000002388 -0.000014371 0.000004936 0.000000027 -0.000012307 0.000010148 0.000000216 -0.000005619 0.000005036 -0.000000032 -0.000004309 0.000002029 -0.000000406 -0.000006401 0.000007186 0.000002747 -0.000002788 -0.000000668 0.000000733 -0.000008507 0.000007098 -0.000002715 0.000002744 0.000008889 -0.000003549 0.000001851 0.000013157 -0.000003722 0.000005513 0.000010019 -0.000002188 -0.000000484 0.000009119 388.9005999999998 AuxInfo=1/0/N:46,18,22,26,30,14,3,2,12,4,1,17,16,9,34,5,10,11;35,36,42,43,41,44,45/E:(2,3,4,5)(12,13)(17,18);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.3,9.3,10.3,14.4;3.3,4.3,5.2,6.1,7.1/rA:49CC3C3C3OHHHB4OOC3HC3HCCCHHHCHHHCHHHCHHHBrCCHHHHN2C3C3O1O1CHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s9;s9;s9;s12;s12;s14;s11;s10s16;s17;s18;s18;s18;s17;s22;s22;s22;s16;s26;s26;s26;s16;s30;s30;s30;s1;;s35;s35;s35;s36;s36;;s35s41;s36s41;s42;s43;s14;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.9005999999998 AuxInfo=1/0/N:46,18,22,26,30,14,3,2,12,4,1,17,16,9,34,5,10,11;35,36,42,43,41,44,45/E:(2,3,4,5)(12,13)(17,18);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.3,9.3,10.3,14.4;3.3,4.3,5.2,6.1,7.1/rA:49CC3C3C3OHHHB4OOC3HC3HCCCHHHCHHHCHHHCHHHBrCCHHHHN2C3C3O1O1CHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s9;s9;s9;s12;s12;s14;s11;s10s16;s17;s18;s18;s18;s17;s22;s22;s22;s16;s26;s26;s26;s16;s30;s30;s30;s1;;s35;s35;s35;s36;s36;;s35s41;s36s41;s42;s43;s14;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 4 9 9 9 10 11 12 12 14 14 16 16 16 17 17 18 18 18 22 22 22 26 26 26 30 30 30 34 35 35 35 35 36 36 36 41 41 42 43 45 46 46 46 2 5 6 34 3 7 4 8 5 9 12 10 11 12 17 16 13 14 15 46 17 26 30 18 22 19 20 21 23 24 25 27 28 29 31 32 33 41 36 37 38 42 39 40 43 42 43 44 45 49 47 48 49 1.4847 1.4207 1.0958 1.9727 1.3424 1.0894 1.4628 1.0878 1.3198 1.5889 2.1425 1.4366 1.4441 1.6802 1.4202 1.4196 1.0987 1.3421 1.0996 1.4957 1.5675 1.5214 1.5306 1.5304 1.5208 1.1007 1.1 1.0999 1.1003 1.101 1.0977 1.101 1.0979 1.1005 1.1 1.1002 1.1003 2.7945 1.5178 1.0997 1.1003 1.5451 1.1001 1.0998 1.5441 1.3584 1.3541 1.2216 1.2253 2.3793 1.1028 1.1033 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A93 A94 A95 A96 A97 2 2 2 5 5 6 1 1 3 2 2 4 3 3 3 5 5 1 4 4 10 10 11 9 9 4 4 9 9 13 12 12 15 11 11 11 17 17 26 10 10 10 16 16 18 17 17 17 19 19 20 17 17 17 23 23 24 16 16 16 27 27 28 16 16 16 31 31 32 36 36 36 37 37 38 35 35 35 39 39 40 34 34 42 35 35 41 36 36 41 43 14 14 14 47 47 48 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 9 9 9 9 9 10 11 12 12 12 12 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 42 42 42 43 43 43 45 46 46 46 46 46 46 5 6 34 6 34 34 3 7 7 4 8 8 5 9 12 9 12 4 10 11 11 12 12 17 16 13 14 13 14 14 15 46 46 17 26 30 26 30 30 16 18 22 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 37 38 42 38 42 42 39 40 43 40 43 43 42 43 43 41 44 44 41 45 45 49 47 48 49 48 49 49 104.032 116.9743 110.0037 109.0941 108.6731 107.8003 108.2043 123.1003 128.6048 107.6805 128.739 123.58 108.4905 127.4418 108.68 122.3069 102.1988 110.49 121.7429 113.6145 108.6227 113.4462 115.6998 106.7578 106.6899 103.2495 117.271 117.1953 123.9416 118.8623 117.7256 125.4032 116.8703 102.1794 109.2566 108.8433 114.4972 111.6638 110.0043 102.3361 108.5695 109.2548 111.6162 114.5572 110.0901 110.6566 112.2209 108.6265 108.5944 108.2014 108.438 109.6667 111.0994 111.0154 108.1261 107.918 108.9154 111.1034 111.1133 109.6411 108.8789 108.0594 107.9411 110.7304 112.1216 108.6107 108.7782 108.0854 108.4062 114.5461 114.0801 103.2979 107.2014 108.8708 108.5966 114.0988 114.6036 103.2251 107.1959 108.5479 108.9164 121.5854 113.4628 110.3789 111.401 121.9284 126.6699 111.6372 121.4151 126.9477 134.2505 111.0204 109.6803 111.7164 106.1743 109.7473 108.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A98 A99 A100 A101 1 45 1 45 34 49 34 49 41 46 41 46 12 1 12 1 -1 -1 -2 -2 175.0682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8026 185.4796 174.7206 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 5 5 6 6 34 34 2 6 34 2 2 5 5 6 6 1 1 7 7 2 2 2 8 8 8 3 9 12 3 3 5 5 3 3 5 5 4 11 12 4 10 12 10 10 11 11 9 9 9 9 9 9 4 4 9 9 13 13 12 12 12 15 15 15 11 11 11 26 26 26 30 30 30 11 11 11 17 17 17 30 30 30 11 11 11 17 17 17 26 26 26 10 10 10 16 16 16 22 22 22 10 10 10 16 16 16 18 18 18 37 37 37 38 38 38 42 42 42 36 36 37 37 38 38 35 35 39 39 40 40 34 34 43 43 34 34 42 42 36 41 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 41 41 41 41 41 43 43 45 45 45 2 2 2 2 2 2 5 5 5 41 41 41 41 41 41 3 3 3 3 4 4 4 4 4 4 5 5 5 9 9 9 9 12 12 12 12 10 10 10 11 11 11 12 12 12 12 17 17 17 16 16 16 14 14 14 14 14 14 46 46 46 46 46 46 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 43 43 43 43 43 43 42 42 42 42 43 43 43 43 45 45 46 46 46 3 7 3 7 3 7 4 4 4 42 43 42 43 42 43 4 8 4 8 5 9 12 5 9 12 1 1 1 10 11 10 11 13 14 13 14 17 17 17 16 16 16 13 14 13 14 16 18 22 17 26 30 15 46 15 46 15 46 47 48 49 47 48 49 10 18 22 10 18 22 10 18 22 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 39 40 43 39 40 43 39 40 43 41 44 41 44 41 44 41 45 41 45 41 45 35 44 35 44 36 45 36 45 49 49 14 47 48 -8.6095 174.5829 -128.9768 54.2155 107.634 -69.1737 10.8309 136.3712 -106.3408 117.9182 -108.6519 -129.8227 3.6071 -13.3497 120.0802 3.6123 -176.1258 -179.8101 0.4518 3.1887 -161.7933 -107.192 -177.0565 17.9614 72.5627 -9.0018 156.9099 105.6947 -163.2813 -30.4151 33.6218 166.4879 121.5368 -11.2521 6.9793 -125.8097 122.4069 -12.466 -142.6276 -151.269 -12.3973 116.5158 -38.2818 141.397 -164.7951 14.8838 29.558 -88.5591 151.3626 29.4488 151.0993 -88.7612 -50.5624 129.0693 4.4149 -175.9534 -175.9113 3.7204 116.6119 -126.3635 -6.253 -63.7536 53.271 173.3815 -36.712 79.2198 -154.8153 -154.689 -38.7573 87.2077 79.4725 -164.5957 -38.6308 -173.2583 -51.8716 67.3647 -59.3816 62.0051 -178.7586 67.3176 -171.2957 -52.0594 63.8135 -174.4921 -54.7211 -48.237 73.4575 -166.7715 -176.5107 -54.8162 64.9548 63.3674 -175.1577 -55.2749 -48.6909 72.784 -167.3332 -177.0754 -55.6005 64.2823 66.9482 -173.578 -52.2148 -178.9461 -59.4722 61.8909 -52.1915 67.2824 -171.3545 2.7723 -121.3547 120.3584 126.842 2.7151 -115.5718 -115.4768 120.3962 2.1093 -2.5188 177.757 -124.653 55.6228 118.9394 -60.7848 -1.2861 178.8138 120.1312 -59.7689 -123.4696 56.6303 138.4385 -41.8533 1.8027 -178.4891 -140.6851 39.2082 -0.3008 179.5924 -163.3537 16.7625 -96.0737 137.8554 23.7453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00280 0.00021 0.00096 0.00189 0.00281 0.00306 0.00320 0.00357 0.00420 0.00434 0.00480 0.00615 0.00706 0.00832 0.00961 0.01099 0.01130 0.01194 0.01310 0.01500 0.01738 0.01811 0.01936 0.02012 0.02243 0.02293 0.02721 0.02955 0.03410 0.03441 0.03646 0.03766 0.04063 0.04097 0.04134 0.04218 0.04223 0.04293 0.04318 0.04359 0.04380 0.04413 0.04460 0.04529 0.04583 0.04669 0.04918 0.05061 0.05824 0.05983 0.06333 0.06380 0.06969 0.07044 0.07275 0.07773 0.07929 0.08243 0.08512 0.08776 0.08887 0.09039 0.09093 0.09418 0.09853 0.10424 0.10855 0.11068 0.11671 0.11742 0.11818 0.11910 0.12069 0.12100 0.12836 0.13563 0.13650 0.13965 0.14066 0.14187 0.14223 0.14980 0.15405 0.15556 0.15877 0.17098 0.18409 0.18786 0.18874 0.19760 0.20135 0.20613 0.21137 0.22911 0.25398 0.25989 0.26242 0.26495 0.27931 0.28114 0.28415 0.28641 0.29285 0.29609 0.30210 0.30743 0.31835 0.32929 0.33603 0.33794 0.33991 0.34168 0.34218 0.34252 0.34287 0.34351 0.34393 0.34433 0.34446 0.34513 0.34519 0.34524 0.34596 0.34600 0.34764 0.34851 0.34890 0.35083 0.35238 0.35352 0.35693 0.37522 0.37874 0.39172 0.40308 0.43738 0.44946 0.58561 0.61015 0.81344 0.85936 R11 D37 D40 D31 D55 1 0.48012 -0.32014 0.28224 0.27696 -0.22139 D56 R14 R38 D53 D54 Angle between quadratic step and forces= 81.86 degrees. 1 2 0.00025950 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 2.80566 2.68475 2.07079 3.72786 2.53678 2.05864 2.76433 2.05570 2.49399 3.00263 4.04881 2.71485 2.72900 3.17503 2.68373 2.68267 2.07631 2.53629 2.07791 2.82640 2.96216 2.87503 2.89238 2.89209 2.87383 2.08007 2.07876 2.07850 2.07930 2.08059 2.07431 2.08052 2.07474 2.07957 2.07871 2.07908 2.07924 5.28087 2.86814 2.07821 2.07920 2.91974 2.07892 2.07831 2.91799 2.56697 2.55893 2.30844 2.31545 4.49618 2.08405 2.08488 2.07919 1.81570 2.04159 1.91993 1.90405 1.89670 1.88147 1.88852 2.14851 2.24458 1.87938 2.24692 2.15688 1.89352 2.22428 1.89682 2.13466 1.78371 1.92841 2.12481 1.98295 1.89582 1.98001 2.01934 1.86327 1.86209 1.80204 2.04676 2.04544 2.16319 2.07454 2.05470 2.18870 2.03977 1.78337 1.90689 1.89967 1.99835 1.94890 1.91994 1.78610 1.89489 1.90686 1.94807 1.99940 1.92144 1.93132 1.95862 1.89589 1.89533 1.88847 1.89260 1.91404 1.93905 1.93758 1.88716 1.88352 1.90093 1.93912 1.93929 1.91360 1.90029 1.88599 1.88393 1.93261 1.95689 1.89561 1.89854 1.88645 1.89205 1.99921 1.99107 1.80289 1.87102 1.90015 1.89537 1.99140 2.00021 1.80162 1.87092 1.89452 1.90095 2.12207 1.98030 1.92648 1.94431 2.12805 2.21081 1.94844 2.11909 2.21566 2.34311 1.93767 1.91428 1.94982 1.85309 1.91545 1.89044 3.05552 3.13815 3.23723 3.04945 -0.15026 3.04705 -2.25107 0.94624 1.87857 -1.20731 0.18903 2.38013 -1.85600 2.05806 -1.89633 -2.26583 0.06296 -0.23300 2.09580 0.06305 -3.07397 -3.13828 0.00789 0.05565 -2.82383 -1.87085 -3.09022 0.31349 1.26646 -0.15711 2.73859 1.84472 -2.84980 -0.53084 0.58681 2.90576 2.12122 -0.19639 0.12181 -2.19579 2.13640 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2.07791 2.82640 2.96216 2.87502 2.89238 2.89209 2.87383 2.08007 2.07876 2.07850 2.07930 2.08059 2.07431 2.08052 2.07474 2.07957 2.07871 2.07908 2.07924 5.28082 2.86814 2.07822 2.07919 2.91974 2.07892 2.07832 2.91799 2.56696 2.55892 2.30844 2.31545 4.49628 2.08405 2.08488 2.07919 1.81570 2.04159 1.91994 1.90405 1.89670 1.88146 1.88852 2.14851 2.24457 1.87938 2.24692 2.15688 1.89351 2.22429 1.89680 2.13466 1.78370 1.92841 2.12484 1.98298 1.89583 1.97999 2.01935 1.86328 1.86208 1.80208 2.04671 2.04541 2.16321 2.07455 2.05470 2.18870 2.03977 1.78337 1.90689 1.89968 1.99835 1.94890 1.91994 1.78611 1.89489 1.90686 1.94807 1.99940 1.92143 1.93132 1.95862 1.89589 1.89533 1.88847 1.89260 1.91404 1.93905 1.93758 1.88716 1.88352 1.90093 1.93912 1.93929 1.91360 1.90029 1.88599 1.88393 1.93261 1.95689 1.89562 1.89854 1.88645 1.89205 1.99913 1.99114 1.80290 1.87101 1.90010 1.89542 1.99146 2.00015 1.80162 1.87092 1.89457 1.90091 2.12201 1.98043 1.92649 1.94431 2.12806 2.21080 1.94844 2.11910 2.21565 2.34298 1.93768 1.91427 1.94982 1.85309 1.91546 1.89044 3.05553 3.13815 3.23735 3.04945 -0.15029 3.04702 -2.25109 0.94622 1.87854 -1.20733 0.18907 2.38017 -1.85597 2.05811 -1.89622 -2.26577 0.06309 -0.23297 2.09589 0.06305 -3.07398 -3.13827 0.00788 0.05567 -2.82383 -1.87081 -3.09019 0.31349 1.26650 -0.15715 2.73858 1.84465 -2.84986 -0.53083 0.58672 2.90575 2.12128 -0.19634 0.12189 -2.19572 2.13657 -0.21750 -2.48925 -2.64029 -0.21644 2.03350 -0.66804 2.46793 -2.87611 0.25986 0.51583 -1.54570 2.64172 0.51401 2.63721 -1.54914 -0.88244 2.25269 0.07710 -3.07095 -3.07021 0.06492 2.03537 -2.20535 -0.10904 -1.11263 0.92983 3.02615 -0.64073 1.38266 -2.70202 -2.69982 -0.67643 1.52207 1.38707 -2.87272 -0.67422 -3.02392 -0.90532 1.17574 -1.03640 1.08220 -3.11992 1.17492 -2.98967 -0.90860 1.11376 -3.04546 -0.95506 -0.84189 1.28207 -2.91071 -3.08069 -0.95672 1.13368 1.10597 -3.05708 -0.96473 -0.84982 1.27032 -2.92052 -3.09055 -0.97041 1.12194 1.16846 -3.02951 -0.91132 -3.12320 -1.03799 1.08020 -0.91091 1.17430 -2.99070 0.04770 -2.11872 2.10006 2.21312 0.04670 -2.01771 -2.01604 2.10073 0.03631 -0.04350 3.10283 -2.17504 0.97129 2.07645 -1.06040 -0.02199 3.12128 2.09723 -1.04268 -2.15441 0.98887 2.41619 -0.73042 0.03128 -3.11533 -2.45566 0.68413 -0.00543 3.13437 -2.85093 0.29262 -1.67687 2.40595 0.41436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001688 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.250710e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 4 9 9 9 10 11 12 12 14 14 16 16 16 17 17 18 18 18 22 22 22 26 26 26 30 30 30 34 35 35 35 35 36 36 36 41 41 42 43 45 46 46 46 2 5 6 34 3 7 4 8 5 9 12 10 11 12 17 16 13 14 15 46 17 26 30 18 22 19 20 21 23 24 25 27 28 29 31 32 33 41 36 37 38 42 39 40 43 42 43 44 45 49 47 48 49 1.4847 1.4207 1.0958 1.9727 1.3424 1.0894 1.4628 1.0878 1.3198 1.5889 2.1425 1.4366 1.4441 1.6802 1.4202 1.4196 1.0987 1.3421 1.0996 1.4957 1.5675 1.5214 1.5306 1.5304 1.5208 1.1007 1.1 1.0999 1.1003 1.101 1.0977 1.101 1.0979 1.1005 1.1 1.1002 1.1003 2.7945 1.5178 1.0997 1.1003 1.5451 1.1001 1.0998 1.5441 1.3584 1.3541 1.2216 1.2253 2.3793 1.1028 1.1033 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 2 5 5 6 1 1 3 2 2 4 3 3 3 5 5 1 4 4 10 10 11 9 9 4 4 9 9 13 12 12 15 11 11 11 17 17 26 10 10 10 16 16 18 17 17 17 19 19 20 17 17 17 23 23 24 16 16 16 27 27 28 16 16 16 31 31 32 36 36 36 37 37 38 35 35 35 39 39 40 34 34 42 35 35 41 36 36 41 43 14 14 14 47 47 48 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 9 9 9 9 9 10 11 12 12 12 12 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 42 42 42 43 43 43 45 46 46 46 46 46 46 5 6 34 6 34 34 3 7 7 4 8 8 5 9 12 9 12 4 10 11 11 12 12 17 16 13 14 13 14 14 15 46 46 17 26 30 26 30 30 16 18 22 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 37 38 42 38 42 42 39 40 43 40 43 43 42 43 43 41 44 44 41 45 45 49 47 48 49 48 49 49 104.032 116.9743 110.0037 109.0941 108.6731 107.8003 108.2043 123.1003 128.6048 107.6805 128.739 123.58 108.4905 127.4418 108.68 122.3069 102.1988 110.49 121.7429 113.6145 108.6227 113.4462 115.6998 106.7578 106.6899 103.2495 117.271 117.1953 123.9416 118.8623 117.7256 125.4032 116.8703 102.1794 109.2566 108.8433 114.4972 111.6638 110.0043 102.3361 108.5695 109.2548 111.6162 114.5572 110.0901 110.6566 112.2209 108.6265 108.5944 108.2014 108.438 109.6667 111.0994 111.0154 108.1261 107.918 108.9154 111.1034 111.1133 109.6411 108.8789 108.0594 107.9411 110.7304 112.1216 108.6107 108.7782 108.0854 108.4062 114.5461 114.0801 103.2979 107.2014 108.8708 108.5966 114.0988 114.6036 103.2251 107.1959 108.5479 108.9164 121.5854 113.4628 110.3789 111.401 121.9284 126.6699 111.6372 121.4151 126.9477 134.2505 111.0204 109.6803 111.7164 106.1743 109.7473 108.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 A99 A100 1 45 1 34 49 34 41 46 41 12 1 12 -1 -1 -2 175.0682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8026 185.4796 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 5 5 6 6 34 34 2 6 34 2 2 5 5 6 6 1 1 7 7 2 2 2 8 8 8 3 9 12 3 3 5 5 3 3 5 5 4 11 12 4 10 12 10 10 11 11 9 9 9 9 9 9 4 4 9 9 13 13 12 12 12 15 15 15 11 11 11 26 26 26 30 30 30 11 11 11 17 17 17 30 30 30 11 11 11 17 17 17 26 26 26 10 10 10 16 16 16 22 22 22 10 10 10 16 16 16 18 18 18 37 37 37 38 38 38 42 42 42 36 36 37 37 38 38 35 35 39 39 40 40 34 34 43 43 34 34 42 42 36 41 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 41 41 41 41 41 41 41 41 43 43 45 45 2 2 2 2 2 2 5 5 5 41 41 41 41 41 41 3 3 3 3 4 4 4 4 4 4 5 5 5 9 9 9 9 12 12 12 12 10 10 10 11 11 11 12 12 12 12 17 17 17 16 16 16 14 14 14 14 14 14 46 46 46 46 46 46 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 43 43 43 43 43 43 42 42 42 42 43 43 43 43 45 45 46 46 3 7 3 7 3 7 4 4 4 42 43 42 43 42 43 4 8 4 8 5 9 12 5 9 12 1 1 1 10 11 10 11 13 14 13 14 17 17 17 16 16 16 13 14 13 14 16 18 22 17 26 30 15 46 15 46 15 46 47 48 49 47 48 49 10 18 22 10 18 22 10 18 22 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 39 40 43 39 40 43 39 40 43 41 44 41 44 41 44 41 45 41 45 41 45 35 44 35 44 36 45 36 45 49 49 14 47 -8.6095 174.5829 -128.9768 54.2155 107.634 -69.1737 10.8309 136.3712 -106.3408 117.9182 -108.6519 -129.8227 3.6071 -13.3497 120.0802 3.6123 -176.1258 -179.8101 0.4518 3.1887 -161.7933 -107.192 -177.0565 17.9614 72.5627 -9.0018 156.9099 105.6947 -163.2813 -30.4151 33.6218 166.4879 121.5368 -11.2521 6.9793 -125.8097 122.4069 -12.466 -142.6276 -151.269 -12.3973 116.5158 -38.2818 141.397 -164.7951 14.8838 29.558 -88.5591 151.3626 29.4488 151.0993 -88.7612 -50.5624 129.0693 4.4149 -175.9534 -175.9113 3.7204 116.6119 -126.3635 -6.253 -63.7536 53.271 173.3815 -36.712 79.2198 -154.8153 -154.689 -38.7573 87.2077 79.4725 -164.5957 -38.6308 -173.2583 -51.8716 67.3647 -59.3816 62.0051 -178.7586 67.3176 -171.2957 -52.0594 63.8135 -174.4921 -54.7211 -48.237 73.4575 -166.7715 -176.5107 -54.8162 64.9548 63.3674 -175.1577 -55.2749 -48.6909 72.784 -167.3332 -177.0754 -55.6005 64.2823 66.9482 -173.578 -52.2148 -178.9461 -59.4722 61.8909 -52.1915 67.2824 -171.3545 2.7723 -121.3547 120.3584 126.842 2.7151 -115.5718 -115.4768 120.3962 2.1093 -2.5188 177.757 -124.653 55.6228 118.9394 -60.7848 -1.2861 178.8138 120.1312 -59.7689 -123.4696 56.6303 138.4385 -41.8533 1.8027 -178.4891 -140.6851 39.2082 -0.3008 179.5924 -163.3537 16.7625 -96.0737 137.8554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 49 49 49 1.00e+00 60 F 0.000000 1.484692 0.000000 2.291649 1.342406 0.000000 2.252303 2.265984 1.462820 0.000000 1.420711 2.290327 2.259685 1.319765 0.000000 1.095817 2.209313 3.148335 3.078425 2.058587 0.000000 2.271039 1.089386 2.194021 3.335163 3.333651 2.717259 0.000000 3.358890 2.193871 1.087829 2.254664 3.289256 4.184492 2.702867 0.000000 3.737889 3.786645 2.736908 1.588923 2.551071 4.551401 4.819534 3.069453 0.000000 4.514677 4.899958 4.002351 2.643953 3.125761 5.132569 5.977098 4.428993 1.436634 0.000000 4.775703 4.418831 3.129349 2.539396 3.757411 5.597824 5.319851 2.948580 1.444127 2.339756 0.000000 3.580006 3.718457 2.956001 2.142540 2.743583 4.575345 4.657231 3.377119 1.680155 2.609149 2.648175 0.000000 3.492430 4.026764 3.579187 2.622361 2.686119 4.395348 4.965703 4.213829 2.391136 2.873004 3.604269 1.098738 0.000000 4.248784 4.018259 3.241598 3.004501 3.756005 5.328516 4.748939 3.340009 2.672533 3.778577 3.077397 1.342145 2.105288 0.000000 4.685539 4.125858 3.137641 3.202929 4.224964 5.758576 4.768385 2.872436 2.824742 4.078509 2.697451 2.093712 3.070110 1.099582 0.000000 5.934607 5.746785 4.493053 3.692192 4.744157 6.675918 6.686151 4.341155 2.297460 2.329201 1.419607 3.554987 4.349185 4.080717 3.780992 0.000000 5.632977 5.804769 4.744093 3.583021 4.275482 6.198965 6.838931 4.922700 2.292886 1.420171 2.326220 3.725610 4.191525 4.673211 4.691533 1.567508 0.000000 5.646356 5.783241 4.824261 3.798237 4.373645 5.996082 6.760341 5.023112 3.047496 2.396539 3.019958 4.683402 5.138197 5.673024 5.603716 2.562575 1.530429 0.000000 5.017623 4.965772 4.006380 3.208346 3.895127 5.364445 5.878049 4.151894 2.822670 2.692885 2.695833 4.487927 5.052010 5.384081 5.213130 2.726492 2.177689 1.100724 0.000000 6.684333 6.723583 5.715205 4.809768 5.447918 7.007929 7.654894 5.776047 4.002133 3.366770 3.677368 5.642587 6.156496 6.539092 6.357593 2.941462 2.196729 1.100030 1.787134 0.000000 5.564745 5.954458 5.192310 4.036373 4.277453 5.753695 6.950706 5.587254 3.498266 2.597620 3.849725 5.015381 5.253825 6.157669 6.252734 3.495912 2.151108 1.099893 1.782608 1.784705 0.000000 6.868450 7.201132 6.192362 4.945266 5.461963 7.388953 8.259402 6.402744 3.588416 2.398762 3.682115 4.722807 4.988211 5.669800 5.795852 2.598316 1.520767 2.500775 3.463797 2.743818 2.759352 0.000000 6.926625 7.448205 6.580088 5.237779 5.508443 7.308464 8.522595 6.935186 4.084226 2.711092 4.446923 5.199464 5.275760 6.295394 6.542133 3.539026 2.156325 2.674760 3.712712 2.960232 2.476970 1.100317 0.000000 7.768045 7.978721 6.893129 5.754798 6.381046 8.281575 9.007224 6.972207 4.387317 3.358582 4.160964 5.606317 5.981100 6.435866 6.415547 2.863139 2.174956 2.819214 3.801959 2.616980 3.234426 1.101001 1.782327 0.000000 7.087758 7.456630 6.455848 5.198094 5.702595 7.701247 8.518414 6.670451 3.729639 2.615627 3.907321 4.504866 4.689290 5.360760 5.584130 2.879189 2.171386 3.461500 4.316333 3.794016 3.714385 1.097676 1.777289 1.789034 0.000000 6.944810 6.549037 5.252069 4.724050 5.847180 7.617563 7.384288 4.870033 3.593393 3.684165 2.398860 4.927418 5.796453 5.289550 4.750391 1.521398 2.597969 2.915200 2.961275 2.768165 4.001117 3.413863 4.332535 3.191388 3.907627 0.000000 7.832015 7.544731 6.271974 5.618437 6.650239 8.456874 8.413174 5.948254 4.390166 4.162051 3.358278 5.729273 6.508323 6.163394 5.696692 2.175534 2.861930 3.143404 3.494070 2.680017 4.146330 3.190838 4.094508 2.628382 3.730336 1.100962 0.000000 6.659681 6.197956 4.956391 4.551019 5.641464 7.227868 6.981466 4.569185 3.733863 3.910035 2.615077 5.225255 6.089902 5.661682 5.101696 2.173341 2.881111 2.624768 2.377500 2.411700 3.707556 3.909425 4.649003 3.732124 4.595383 1.097905 1.788782 0.000000 7.374356 6.800660 5.464806 5.169452 6.395985 8.130418 7.544461 4.892209 4.093711 4.450277 2.714454 5.190343 6.158938 5.272483 4.556400 2.156660 3.538766 3.969189 3.872448 3.847852 5.059119 4.331762 5.318920 4.094026 4.645988 1.100463 1.781661 1.777853 0.000000 6.758841 6.618283 5.388376 4.593854 5.592790 7.607906 7.544231 5.210867 3.057448 3.026710 2.400319 3.687715 4.412369 3.952014 3.724631 1.530583 2.563425 3.901325 4.218576 4.218116 4.704312 2.916414 3.969862 3.144842 2.624069 2.500108 2.818622 3.462024 2.672340 0.000000 6.386769 6.426740 5.313308 4.380716 5.213829 7.256628 7.387998 5.312372 2.837371 2.704204 2.701964 3.081998 3.623462 3.444392 3.517491 2.178215 2.725299 4.217485 4.574671 4.732769 4.826741 2.955489 3.866002 3.487647 2.368141 3.463212 3.798459 4.318152 3.712256 1.100003 0.000000 7.744567 7.658485 6.427588 5.574735 6.516019 8.546090 8.599740 6.246187 4.013324 3.690347 3.368409 4.706295 5.332747 5.008751 4.799651 2.195765 2.946832 4.220552 4.735604 4.306056 4.994194 2.778406 3.858362 2.687250 2.424299 2.735208 2.608432 3.787525 2.945911 1.100200 1.788744 0.000000 7.024611 6.682049 5.417054 4.891283 6.008073 7.949600 7.509732 5.054599 3.504501 3.851637 2.598230 3.888399 4.748086 3.775851 3.313378 2.151330 3.495795 4.703966 4.826850 4.991615 5.588510 4.003491 5.060196 4.152064 3.707199 2.763953 3.241830 3.717855 2.480916 1.100286 1.781035 1.784805 0.000000 1.972697 2.845989 3.625630 3.555652 2.775713 2.532592 3.263893 4.557934 4.676710 5.413225 5.826645 3.776643 3.308481 4.182559 4.917553 6.959851 6.726783 7.087944 6.620985 8.168615 6.991856 7.777043 7.848037 8.771057 7.733108 8.170239 9.044504 8.093655 8.504121 7.418452 6.809437 8.420583 7.610678 0.000000 6.820853 7.752434 8.424190 8.109527 7.282463 7.058180 7.985912 9.249526 8.696244 9.020729 9.940914 7.350453 6.446290 7.528823 8.527540 10.793481 10.434088 11.137960 10.981512 12.224610 10.873001 10.984627 10.906767 12.066182 10.565154 12.226188 12.944653 12.415863 12.539887 10.725815 9.785894 11.561667 10.942107 4.932034 0.000000 6.678805 7.602441 8.045720 7.570153 6.870716 7.083827 8.001677 8.825395 7.900575 8.137128 9.121777 6.488485 5.546069 6.667101 7.716555 9.853645 9.521758 10.379621 10.327561 11.439331 10.163978 9.951104 9.920103 11.017593 9.428952 11.327497 11.984829 11.627546 11.630411 9.631248 8.638850 10.407007 9.862995 4.852111 1.517755 0.000000 7.074934 8.144054 8.873898 8.475561 7.520953 7.158764 8.400494 9.771267 9.102436 9.307412 10.416312 7.883234 6.922597 8.215372 9.230743 11.225788 10.723869 11.339557 11.215182 12.426284 10.971468 11.224482 11.039774 12.320381 10.853785 12.662520 13.345442 12.807989 13.057131 11.236861 10.293596 12.042886 11.541343 5.308692 1.099742 2.213553 0.000000 7.711716 8.539222 9.232659 9.017105 8.245626 7.968758 8.682158 10.004079 9.608279 9.997504 10.801196 8.193829 7.339021 8.239616 9.205311 11.683520 11.403612 12.141288 11.960849 13.226251 11.913872 11.964674 11.926653 13.036784 11.509302 13.106939 13.846413 13.316295 13.363005 11.556531 10.615884 12.400862 11.705460 5.777933 1.100265 2.208365 1.770788 0.000000 6.807181 7.869523 8.248942 7.590696 6.825643 7.150716 8.380873 9.080026 7.815234 7.856864 9.099338 6.523565 5.496625 6.888823 7.974626 9.707868 9.227257 10.080357 10.128303 11.124068 9.780270 9.523021 9.397401 10.598206 8.993230 11.208052 11.787625 11.523086 11.596378 9.487266 8.463200 10.189738 9.832707 5.144504 2.208475 1.100118 2.424294 3.010598 0.000000 7.533584 8.350317 8.706432 8.258070 7.680090 8.023982 8.737026 9.404586 8.461628 8.717486 9.602445 6.960403 6.073445 6.986425 8.015452 10.292931 10.062988 11.030066 11.008770 12.066121 10.878407 10.430554 10.466002 11.468812 9.816356 11.768990 12.409343 12.149057 12.003135 9.918836 8.904468 10.661006 10.083165 5.694563 2.214282 1.099795 2.993099 2.425033 1.770650 0.000000 4.758185 5.499642 6.126208 5.968244 5.297506 5.215822 5.743935 6.898098 6.661205 7.235851 7.815189 5.283196 4.537233 5.361048 6.292905 8.808169 8.625307 9.302812 9.018328 10.387669 9.186527 9.395314 9.464644 10.441373 9.059189 10.170474 10.978734 10.313528 10.414865 8.843086 8.007767 9.777829 8.967256 2.794519 2.400847 2.399995 3.149911 3.111769 3.117439 3.141829 0.000000 5.614037 6.436325 7.221422 7.093335 6.283048 5.856928 6.563650 8.036780 7.881999 8.389092 9.078719 6.579840 5.793198 6.708930 7.627325 10.070753 9.795560 10.391592 10.102171 11.487278 10.185109 10.536401 10.517582 11.602371 10.223096 11.431071 12.231680 11.528369 11.711533 10.150101 9.302956 11.070568 10.307456 3.692020 1.545060 2.401992 2.166975 2.163804 3.156211 3.196249 1.358381 0.000000 5.386450 6.186536 6.574908 6.182547 5.594682 5.935762 6.604710 7.315223 6.562667 6.969227 7.732734 5.095749 4.233369 5.205138 6.233481 8.561848 8.350795 9.201058 9.065130 10.264725 9.085730 8.934728 9.007105 9.984775 8.465266 10.000209 10.722290 10.273468 10.256508 8.401600 7.467989 9.254276 8.570386 3.557572 2.400052 1.544131 3.193625 3.155035 2.162250 2.166790 1.354126 2.227090 0.000000 5.764720 6.520987 7.481090 7.516616 6.653072 5.849982 6.473252 8.300496 8.493909 9.073588 9.664870 7.296571 6.588077 7.418234 8.254135 10.740291 10.464394 10.922724 10.540276 12.019166 10.696847 11.303689 11.264118 12.361409 11.078922 12.035273 12.880289 12.035519 12.314826 10.947342 10.163633 11.905512 11.085132 3.970654 2.424006 3.573459 2.724995 2.751109 4.273720 4.329027 2.306383 1.221575 3.407164 0.000000 5.320873 6.022087 6.159261 5.657591 5.270331 6.028541 6.570939 6.815685 5.781431 6.166337 6.884728 4.241297 3.404939 4.305042 5.364120 7.626278 7.498066 8.484214 8.414833 9.512685 8.455050 8.021998 8.182089 9.043234 7.475584 9.081642 9.768372 9.447902 9.306053 7.333251 6.372450 8.157344 7.487291 3.728417 3.573057 2.420332 4.323580 4.277638 2.738203 2.725301 2.308593 3.412681 1.225283 4.548941 0.000000 4.976579 4.834430 4.366031 4.268222 4.748837 6.042219 5.384487 4.500357 4.089150 5.050091 4.556415 2.522749 2.751910 1.495669 2.220977 5.469334 6.030034 7.103371 6.853021 7.984368 7.520238 6.870883 7.458486 7.667842 6.402135 6.687198 7.519066 7.122509 6.586795 5.088421 4.438609 6.065597 4.818005 4.297416 6.731106 5.825315 7.552087 7.304820 6.205159 5.970203 4.668993 6.013494 4.401829 6.806601 3.476342 0.000000 6.040679 5.860065 5.270128 5.126767 5.706219 7.110061 6.406746 5.268204 4.674689 5.526376 4.940935 3.223034 3.499603 2.153276 2.613892 5.660402 6.361385 7.568872 7.410335 8.368233 8.057967 7.049987 7.725219 7.766508 6.459320 6.826303 7.581533 7.400874 6.618516 4.993976 4.346833 5.871422 4.599580 5.376961 7.364622 6.332876 8.227467 7.866240 6.693290 6.306550 5.482658 6.800908 5.035118 7.661924 4.004168 1.102834 0.000000 5.026418 4.668577 4.360417 4.612681 5.086722 6.082504 5.005437 4.403743 4.726039 5.846285 5.094426 3.258573 3.547827 2.136740 2.532185 6.161103 6.807051 7.753197 7.367167 8.633320 8.196312 7.773628 8.368925 8.545812 7.381823 7.258124 8.168717 7.597030 7.070465 5.904009 5.372955 6.918331 5.519068 4.271982 6.779230 6.066423 7.658934 7.252307 6.607919 6.204394 4.617132 5.904395 4.610273 6.559197 3.905392 1.103269 1.763890 0.000000 4.826448 4.993991 4.732489 4.446727 4.628415 5.819762 5.577767 5.091140 4.362295 5.129366 5.117103 2.683760 2.449761 2.159952 3.123718 5.971117 6.273684 7.346392 7.165433 8.294823 7.612316 7.011394 7.462105 7.905260 6.499106 7.308225 8.089083 7.727199 7.339689 5.611077 4.808250 6.544439 5.519659 3.813821 5.716871 4.750107 6.521768 6.328865 5.105868 4.924184 3.772250 5.113012 3.351245 6.006708 2.379278 1.100259 1.801878 1.786238 0.000000 0.3766582 0.0894136 0.0823528 1 -3690.73152280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.57D+02 5.26D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 1.65D+01 6.25D-01. 147 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.96D-01 7.06D-02. 147 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.66D-03 5.51D-03. 147 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 3.32D-05 4.44D-04. 147 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.53D-07 3.46D-05. 89 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 4.78D-10 1.98D-06. 7 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.30D-12 1.10D-07. 3 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 3.54D-15 5.15D-09. 2 vectors produced by pass 9 Test12= 4.08D-14 1.00D-09 XBig12= 4.34D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 983 with 150 vectors. Isotropic polarizability for W= 0.000000 315.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25098.800S Sun Feb 6 20:58:42 2022 -19.69130 -19.57286 -19.57245 -19.54186 -19.53949 -14.66758 -10.64633 -10.62553 -10.58819 -10.58765 -10.57725 -10.57356 -10.57326 -10.56225 -10.53930 -10.52115 -10.51982 -10.51810 -10.51783 -10.51563 -10.51403 -10.51376 -10.51179 -8.98427 -7.03288 -6.81216 -6.79995 -6.79965 -2.84427 -2.84021 -2.83995 -2.82925 -2.82925 -1.22459 -1.11687 -1.08582 -1.07077 -1.04311 -0.94346 -0.90940 -0.87929 -0.86048 -0.84721 -0.81178 -0.80455 -0.79165 -0.76148 -0.73545 -0.73281 -0.69667 -0.67404 -0.66844 -0.64971 -0.61882 -0.60130 -0.60060 -0.58425 -0.57110 -0.55504 -0.53987 -0.51648 -0.51218 -0.51027 -0.49962 -0.49125 -0.48519 -0.48213 -0.48068 -0.46348 -0.46267 -0.45554 -0.45344 -0.44864 -0.43869 -0.43476 -0.43287 -0.42677 -0.42207 -0.41765 -0.41688 -0.40931 -0.40810 -0.40782 -0.40421 -0.39791 -0.39142 -0.38658 -0.38441 -0.36869 -0.35692 -0.35606 -0.34810 -0.32978 -0.31801 -0.31047 -0.30573 -0.29108 -0.28035 -0.26298 -0.25200 -0.25152 -0.24475 -0.03790 0.05484 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0.80813 0.81199 0.81895 0.82293 0.83041 0.83750 0.84258 0.84363 0.85614 0.85862 0.87455 0.88496 0.90042 0.90714 0.91351 0.92930 0.93197 0.95290 0.97448 0.98863 1.00036 1.00363 1.02027 1.03004 1.03713 1.05268 1.06873 1.08542 1.10262 1.11444 1.12638 1.13256 1.16834 1.17943 1.18726 1.19203 1.20633 1.21499 1.22733 1.23333 1.23686 1.24879 1.25663 1.26129 1.28443 1.29831 1.32521 1.33243 1.33994 1.35514 1.36041 1.39017 1.39580 1.41064 1.41782 1.42513 1.42964 1.44601 1.45540 1.46327 1.46802 1.47457 1.48692 1.50319 1.51485 1.53077 1.54381 1.56420 1.59232 1.60247 1.60429 1.60829 1.61103 1.61955 1.62335 1.62709 1.63288 1.64446 1.65819 1.66715 1.68578 1.69437 1.69773 1.71070 1.71382 1.72518 1.72894 1.73483 1.75522 1.75613 1.76440 1.78348 1.78910 1.79018 1.79775 1.80758 1.81313 1.81734 1.82887 1.83628 1.83716 1.84249 1.84609 1.85086 1.85360 1.86316 1.86887 1.87702 1.87788 1.88226 1.88567 1.89265 1.90001 1.90497 1.91583 1.91770 1.92781 1.93682 1.94168 1.94403 1.94678 1.95857 1.96029 1.96858 1.97957 1.98827 1.98997 1.99902 2.00569 2.01352 2.01587 2.02609 2.03472 2.04413 2.05547 2.06545 2.08071 2.08677 2.10052 2.10216 2.11083 2.11997 2.12518 2.13171 2.13539 2.14851 2.15265 2.15644 2.16407 2.17074 2.17725 2.19586 2.20309 2.23004 2.25487 2.25668 2.26153 2.27380 2.29740 2.29968 2.30161 2.31536 2.32696 2.35129 2.35569 2.37999 2.38124 2.41819 2.43562 2.44490 2.44745 2.45779 2.45894 2.46858 2.48083 2.48380 2.49925 2.51509 2.52673 2.53809 2.54591 2.57519 2.57878 2.58115 2.61863 2.63356 2.63485 2.64730 2.65409 2.67533 2.68604 2.69416 2.70857 2.75279 2.75809 2.76612 2.76933 2.78349 2.79105 2.81607 2.83062 2.84287 2.84452 2.84907 2.85240 2.85410 2.88877 2.91128 2.91538 2.94220 2.94597 2.95412 2.95555 2.96265 2.97252 2.97503 2.97593 2.98021 2.99259 2.99947 3.01959 3.02220 3.03937 3.05531 3.06008 3.08155 3.08682 3.11641 3.12771 3.14400 3.17294 3.18860 3.21124 3.21393 3.23265 3.29005 3.30701 3.31026 3.31866 3.34483 3.39371 3.46452 3.47759 3.56988 3.59065 3.59293 3.63165 3.64026 3.68800 3.69543 3.72443 3.74884 3.80150 3.96343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C O H H H B O O C H C H C C C H H H C H H H C H H H C H H H Br C C H H H H N C C O O C H H H 0.058671 -0.001195 -0.019706 0.159059 -0.276258 0.127689 0.090943 0.076115 0.077644 -0.341896 -0.362777 -0.159975 0.043795 -0.143756 0.048074 -0.060426 -0.068623 0.002886 0.047447 0.033699 0.037352 0.015405 0.037379 0.035646 0.037246 0.014371 0.036956 0.033006 0.035994 0.004794 0.052270 0.032370 0.033354 0.001178 -0.092753 -0.081049 0.045278 0.048878 0.050112 0.045901 -0.360407 0.076631 0.088194 -0.353054 -0.343019 -0.022545 0.051842 0.047361 0.059901 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 12 14 16 17 18 22 26 30 34 35 36 41 42 43 44 45 46 C C C C O B O O C C C C C C C C Br C C N C C O O C 0.186360 0.089748 0.056409 0.159059 -0.276258 0.077644 -0.341896 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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 -56.5539 22.1015 29.9971 37.8702 45.0409 49.6649 57.0380 63.8767 64.3359 73.0615 89.1041 94.8038 117.4316 121.7475 158.0311 184.3085 200.8615 217.6007 220.6902 225.1357 234.6224 248.3805 260.9619 280.2681 286.6498 307.3526 319.5380 326.8988 337.2657 342.7248 368.5789 374.5153 380.5316 420.0221 433.3887 457.1774 521.4522 535.4661 560.3184 565.6775 577.0067 583.5307 609.1785 628.6167 663.8259 684.5203 686.6063 696.7507 703.3263 782.2926 813.0736 825.0049 833.9934 844.4086 853.9555 878.6068 892.2342 917.4432 927.8880 929.5600 948.6166 967.4194 971.5186 976.7212 985.7269 993.6360 997.4840 1001.7717 1013.2783 1018.8627 1022.3149 1027.3205 1067.4835 1075.6422 1085.3593 1096.4620 1116.9102 1118.3999 1176.5855 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