Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 104 104 500 (5D, 7F) def2SVP 141 141 C1[X(C21H22BIN2O2)] C1[X(C21H22BIN2O2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 449.9523699999998 0 1 AuxInfo=1/0/N:34,45,30,32,41,43,28,29,39,40,21,24,10,15,27,38,11,17,6,7,1,4,49,3,2,9,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,20.3,21.3,22.4/rA:49nC3NNB4HC3C3HOCCHHHCOCHHHCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHI/rB:s1;s1;s1;s4;s3;s2s6;s4;s6;s9;s3s10;s10;s10;s11;;s7s15;s2s15;s15;s15;s17;s11;s21;s21;s17;s24;s24;s21;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s24;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s45;s4;/rC:-.3019,.4812,-1.4803;-1.1148,1.0352,-.5335;.5567,-.3599,-.8241;-.2867,.8087,-2.9753;-1.3725,1.1139,-3.3222;.1035,-.6484,.5358;-.8571,.5334,.8056;.0682,-.1391,-3.582;1.0478,-1.7295,1.1629;1.9759,-2.2793,.2236;1.7266,-1.6527,-1.1442;3.0022,-2.0533,.6116;1.8125,-3.3876,.2172;1.4682,-2.4371,-1.897;-2.7148,2.2454,.981;-1.8308,1.4025,1.7253;-2.3066,2.2173,-.488;-3.7507,1.8496,1.1401;-2.6335,3.2714,1.4234;-2.0443,3.2434,-.845;2.9859,-.922,-1.6461;2.8105,-.5454,-2.6321;3.2121,-.1087,-.9886;-3.4624,1.7003,-1.3646;-3.207,1.8175,-2.3971;-3.6337,.6652,-1.1548;4.1719,-1.9039,-1.675;5.2758,-1.6888,-.8494;4.1425,-3.0083,-2.5265;6.3503,-2.5777,-.8758;5.299,-.8176,-.1787;5.2168,-3.898,-2.5523;3.2724,-3.178,-3.1771;6.3206,-3.6828,-1.7272;7.2207,-2.4079,-.2255;5.1931,-4.7689,-3.2235;7.1679,-4.3835,-1.7479;-4.7392,2.5046,-1.0572;-5.8535,1.8638,-.5147;-4.7817,3.8735,-1.3209;-7.0102,2.5918,-.2368;-5.8199,.7843,-.3076;-5.9383,4.6021,-1.042;-3.9035,4.3788,-1.7483;-7.0526,3.9615,-.5001;-7.8887,2.0866,.1902;-5.9714,5.6816,-1.2497;-7.9646,4.5353,-.2808;1.1042,2.4851,-3.3481; /usr/local/CompChem/Gaussian/g16/g16 Output=B2_I.log chk=B2_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 14 14 11 1 12 12 1 16 12 12 1 1 1 12 16 12 1 1 1 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 12.0000000 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 2 2 3 1 0 0 1 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 1 1 1 2 2 3 4 4 4 6 6 7 9 10 10 10 11 11 15 15 15 15 17 17 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 38 38 39 39 40 40 41 41 43 43 45 2 3 4 7 17 6 5 8 49 7 9 16 10 11 12 13 14 21 16 17 18 19 20 24 22 23 27 25 26 38 28 29 30 31 32 33 34 35 34 36 37 39 40 41 42 43 44 45 46 45 47 48 1.3654 1.3694 1.5305 1.453 1.6792 1.4622 1.18 1.18 2.21 1.5467 1.5664 1.5966 1.4304 1.525 1.1203 1.1203 1.1176 1.54 1.4304 1.525 1.1203 1.1203 1.1176 1.54 1.07 1.07 1.54 1.07 1.07 1.54 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 3 1 1 7 1 1 1 1 5 5 8 3 3 7 2 2 6 6 9 9 9 11 11 12 10 10 14 16 16 16 17 17 18 7 2 2 2 15 15 20 11 11 11 22 22 23 17 17 17 25 25 26 21 21 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 24 24 39 38 38 41 38 38 43 39 39 45 40 40 45 41 41 43 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 9 10 10 10 10 10 10 11 11 11 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 3 4 4 7 17 17 6 5 8 49 8 49 49 7 9 9 6 16 16 10 11 12 13 12 13 13 14 21 21 17 18 19 18 19 19 15 15 20 24 20 24 24 22 23 27 23 27 27 25 26 38 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 39 40 40 41 42 42 43 44 44 45 46 46 45 47 47 43 48 48 106.8685 126.6162 126.3917 113.1619 136.632 110.124 111.8762 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 101.7647 108.7647 146.2997 102.3163 103.5738 153.5254 113.176 108.9629 106.8196 106.8196 112.1817 112.1816 109.5889 110.7068 110.7069 107.6128 108.9629 106.8196 106.8196 112.2011 112.2012 109.5484 113.4503 103.2395 118.1085 106.3133 110.7069 110.7069 107.6128 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 3 4 4 2 4 2 2 2 3 3 3 1 1 17 17 1 1 1 7 7 7 1 1 3 3 9 9 3 7 2 6 6 6 6 9 9 12 12 13 13 10 10 10 14 14 14 17 18 19 16 16 16 18 18 18 19 19 19 2 2 2 15 15 15 20 20 20 11 11 22 22 23 23 17 17 25 25 26 26 21 21 29 29 21 21 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 40 40 24 24 39 39 38 38 42 42 38 38 44 44 39 39 46 46 40 40 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 2 2 2 2 3 3 4 4 4 4 4 4 7 7 7 7 17 17 17 17 17 17 6 6 7 7 7 7 9 9 16 16 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 45 45 45 45 7 17 7 17 6 6 5 8 49 5 8 49 6 16 6 16 15 20 24 15 20 24 7 9 2 16 2 16 10 10 15 15 11 12 13 14 21 14 21 14 21 22 23 27 22 23 27 7 7 7 2 20 24 2 20 24 2 20 24 25 26 38 25 26 38 25 26 38 28 29 28 29 28 29 39 40 39 40 39 40 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 41 42 41 42 43 44 43 44 45 46 45 46 45 47 45 47 43 48 43 48 41 48 41 48 -2.3502 173.909 -178.4989 -2.2398 15.0702 -168.7698 -31.1307 -151.1307 88.8693 153.4491 33.4491 -86.5509 -9.9763 175.6041 172.7586 -1.661 -179.3659 -56.8535 64.0611 -3.0288 119.4836 -119.6018 -20.4778 173.9955 17.1842 -175.0575 171.9383 -20.3034 -7.6965 -161.5298 6.4931 -161.2023 -1.5587 119.8352 -122.9526 -120.3722 120.3722 121.5603 2.3047 -2.3047 -121.5603 176.331 -63.669 56.331 55.2266 175.2266 -64.7734 -8.7605 112.6568 -130.1778 6.9551 -120.3722 120.3722 -111.1243 121.5484 2.2928 125.0345 -2.2928 -121.5484 -76.4467 43.5533 163.5533 172.1001 -67.8999 52.1001 50.9957 170.9957 -69.0043 -116.2107 63.7841 123.7893 -56.2159 3.7893 -176.2159 -116.6045 63.3902 123.3955 -56.6098 3.3955 -176.6098 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 528 A 500 A 871 528 2528.2771017666 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 30 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00238 0.00259 0.00293 0.00343 0.00414 0.00506 0.00780 0.01013 0.01357 0.01381 0.01420 0.01610 0.02148 0.02150 0.02153 0.02153 0.02154 0.02154 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02158 0.02159 0.02162 0.02188 0.02327 0.03174 0.03518 0.03875 0.04023 0.04316 0.04482 0.04774 0.04999 0.05334 0.05818 0.06098 0.06499 0.06800 0.07187 0.08252 0.08545 0.08814 0.09699 0.10178 0.10536 0.11294 0.11344 0.11734 0.12523 0.12865 0.13056 0.13275 0.15127 0.15973 0.15984 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16018 0.19219 0.21269 0.21867 0.21984 0.22000 0.22000 0.22004 0.22030 0.22766 0.23263 0.23474 0.23648 0.24563 0.24801 0.24960 0.24981 0.25209 0.25776 0.26086 0.26245 0.26541 0.27060 0.27823 0.28344 0.28426 0.28533 0.29306 0.29835 0.31225 0.31505 0.31538 0.31570 0.31708 0.31825 0.32483 0.33616 0.33702 0.33709 0.33713 0.33718 0.33718 0.33718 0.33720 0.33722 0.33731 0.33814 0.36163 0.37190 0.37226 0.37263 0.37363 0.38372 0.39205 0.39689 0.42071 0.42081 0.42345 0.42375 0.42834 0.46414 0.46424 0.46461 0.46465 0.46469 0.46483 0.46505 0.46532 0.49953 0.55459 0.85142 1.39398 10.51089 -7.85276311e-08 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 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 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 2.54752 2.54133 3.01627 2.61491 2.75429 2.61404 2.29473 2.30069 4.36003 2.56175 2.53242 2.52776 2.71590 2.92708 2.07180 2.08231 2.07525 2.90099 2.71234 2.92696 2.08517 2.07052 2.08447 2.88160 2.08035 2.08126 2.84894 2.07703 2.08118 2.85278 2.64341 2.64713 2.63622 2.06711 2.63176 2.06731 2.63284 2.06394 2.63676 2.06387 2.06366 2.64238 2.64730 2.63629 2.06695 2.63173 2.06823 2.63303 2.06405 2.63694 2.06385 2.06378 1.79588 2.27742 2.20894 1.96576 2.38111 1.91645 1.97146 1.96459 1.91779 1.82166 1.99168 1.87553 1.88223 1.84285 1.95728 2.48233 1.84797 1.96514 2.46688 1.84572 1.85328 1.89354 1.89947 1.97031 1.93635 1.90862 1.94211 2.00298 1.92705 1.86525 1.89859 1.89396 1.92753 1.97231 1.90438 1.85703 1.73085 1.87485 2.00484 1.94171 1.99805 1.90564 1.88290 1.89659 1.95024 1.86770 1.93050 1.93319 1.88829 1.90787 1.93018 1.87486 1.92206 1.93905 2.11757 2.09494 2.07020 2.10818 2.08602 2.08891 2.10725 2.08397 2.09189 2.09551 2.09096 2.09670 2.09670 2.09066 2.09580 2.08851 2.09749 2.09716 2.12051 2.08859 2.07342 2.10661 2.08776 2.08876 2.10457 2.08192 2.09666 2.09535 2.09114 2.09668 2.09743 2.08972 2.09603 2.08897 2.09701 2.09719 0.03872 2.93775 -3.05747 -0.15844 -0.03695 3.06165 -0.86180 -3.10227 1.16669 2.33490 0.09444 -1.91979 -0.02690 3.04772 -2.99161 0.08301 3.09576 -1.16607 0.95753 -0.28371 1.73765 -2.42193 0.02209 -3.08797 0.00282 -3.03970 3.09673 0.05421 -0.23760 2.95359 0.18431 -3.06051 0.44540 2.56790 -1.64007 -2.48641 1.59272 1.72414 -0.47992 -0.42521 -2.62927 -2.90239 -0.88324 1.25510 1.16898 -3.09505 -0.95670 -0.36255 1.71870 -2.49461 0.38684 -1.58262 2.52994 -1.67558 2.63814 0.46751 2.46891 0.49945 -1.67118 -1.01568 1.02088 -3.12208 -3.00243 -0.96587 1.17436 1.09109 3.12766 -1.01531 -1.77007 1.33766 2.41509 -0.76037 0.34721 -2.82824 -1.76829 1.33359 2.42873 -0.75258 0.35364 -2.82767 3.10433 -0.05104 -0.00386 3.12394 -3.10400 0.05063 0.00465 -3.12391 -0.00063 3.13536 -3.12841 0.00757 -0.00094 -3.13504 3.12756 -0.00655 0.00440 3.13868 -3.13157 0.00272 -0.00363 -3.13791 3.13046 -0.00383 3.09955 -0.05350 -0.00266 3.12748 -3.09917 0.05100 0.00377 -3.12923 -0.00126 3.13594 -3.13140 0.00581 -0.00096 -3.13664 3.13197 -0.00370 0.00411 3.13955 -3.13308 0.00236 -0.00301 -3.13845 3.13264 -0.00279 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00005 -0.00002 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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2.88160 2.08033 2.08126 2.84894 2.07700 2.08118 2.85285 2.64341 2.64713 2.63622 2.06711 2.63176 2.06731 2.63284 2.06394 2.63676 2.06388 2.06366 2.64236 2.64731 2.63630 2.06695 2.63173 2.06823 2.63304 2.06405 2.63694 2.06385 2.06378 1.79591 2.27737 2.20896 1.96574 2.38121 1.91645 1.97145 1.96465 1.91780 1.82174 1.99146 1.87572 1.88214 1.84286 1.95736 2.48225 1.84797 1.96512 2.46693 1.84578 1.85334 1.89358 1.89944 1.97033 1.93625 1.90862 1.94201 2.00295 1.92701 1.86523 1.89862 1.89396 1.92758 1.97226 1.90438 1.85705 1.73084 1.87489 2.00490 1.94172 1.99808 1.90553 1.88289 1.89658 1.95028 1.86770 1.93048 1.93319 1.88829 1.90799 1.93010 1.87489 1.92202 1.93903 2.11758 2.09492 2.07020 2.10817 2.08603 2.08890 2.10725 2.08397 2.09190 2.09552 2.09096 2.09669 2.09670 2.09066 2.09580 2.08852 2.09748 2.09716 2.12053 2.08854 2.07345 2.10659 2.08777 2.08877 2.10456 2.08190 2.09669 2.09535 2.09115 2.09667 2.09743 2.08972 2.09603 2.08898 2.09700 2.09719 0.03876 2.93832 -3.05742 -0.15786 -0.03699 3.06161 -0.86236 -3.10258 1.16644 2.33435 0.09414 -1.92003 -0.02693 3.04797 -2.99204 0.08286 3.09530 -1.16651 0.95701 -0.28365 1.73773 -2.42194 0.02210 -3.08794 0.00283 -3.04010 3.09671 0.05378 -0.23711 2.95411 0.18448 -3.05991 0.44489 2.56747 -1.64048 -2.48614 1.59316 1.72432 -0.47957 -0.42499 -2.62888 -2.90254 -0.88340 1.25497 1.16904 -3.09501 -0.95664 -0.36268 1.71863 -2.49467 0.38687 -1.58262 2.53005 -1.67560 2.63810 0.46758 2.46890 0.49940 -1.67111 -1.01540 1.02127 -3.12170 -3.00219 -0.96553 1.17469 1.09138 3.12804 -1.01492 -1.77009 1.33762 2.41507 -0.76040 0.34721 -2.82826 -1.76807 1.33376 2.42902 -0.75233 0.35393 -2.82742 3.10432 -0.05109 -0.00387 3.12391 -3.10398 0.05063 0.00464 -3.12393 -0.00062 3.13536 -3.12838 0.00760 -0.00094 -3.13504 3.12757 -0.00653 0.00439 3.13868 -3.13157 0.00272 -0.00362 -3.13791 3.13045 -0.00383 3.09948 -0.05359 -0.00269 3.12743 -3.09912 0.05100 0.00378 -3.12928 -0.00124 3.13597 -3.13135 0.00586 -0.00095 -3.13663 3.13204 -0.00363 0.00411 3.13954 -3.13309 0.00234 -0.00302 -3.13845 3.13263 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000017 0.001308 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.906285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 6 6 7 9 10 10 10 11 11 15 15 15 15 17 17 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 38 38 39 39 40 40 41 41 43 43 45 2 3 4 7 17 6 5 8 49 7 9 16 10 11 12 13 14 21 16 17 18 19 20 24 22 23 27 25 26 38 28 29 30 31 32 33 34 35 34 36 37 39 40 41 42 43 44 45 46 45 47 48 1.3481 1.3448 1.5961 1.3838 1.4575 1.3833 1.2143 1.2175 2.3072 1.3556 1.3401 1.3376 1.4372 1.5489 1.0963 1.1019 1.0982 1.5351 1.4353 1.5489 1.1034 1.0957 1.1031 1.5249 1.1009 1.1014 1.5076 1.0991 1.1013 1.5096 1.3988 1.4008 1.395 1.0939 1.3927 1.094 1.3932 1.0922 1.3953 1.0922 1.092 1.3983 1.4009 1.3951 1.0938 1.3926 1.0945 1.3933 1.0922 1.3954 1.0921 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 7 1 1 1 1 5 5 8 3 3 7 2 2 6 6 9 9 9 11 11 12 10 10 14 16 16 16 17 17 18 7 2 2 2 15 15 20 11 11 11 22 22 23 17 17 17 25 25 26 21 21 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 24 24 39 38 38 41 38 38 43 39 39 45 40 40 45 41 41 43 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 9 10 10 10 10 10 10 11 11 11 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 3 4 4 7 17 17 6 5 8 49 8 49 49 7 9 9 6 16 16 10 11 12 13 12 13 13 14 21 21 17 18 19 18 19 19 15 15 20 24 20 24 24 22 23 27 23 27 27 25 26 38 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 39 40 40 41 42 42 43 44 44 45 46 46 45 47 47 43 48 48 102.8962 130.4863 126.563 112.63 136.4273 109.8044 112.9564 112.5628 109.8813 104.3732 114.1149 107.4602 107.8436 105.5874 112.1441 142.227 105.8808 112.5944 141.3418 105.7517 106.1851 108.4919 108.8315 112.8902 110.9446 109.3556 111.2748 114.7625 110.4118 106.8708 108.7812 108.5159 110.4396 113.0053 109.113 106.4001 99.1706 107.4213 114.8689 111.2519 114.4797 109.1854 107.8822 108.6665 111.7407 107.0116 110.6095 110.7635 108.191 109.3131 110.591 107.4216 110.126 111.0995 121.3278 120.031 118.6135 120.7897 119.5202 119.6855 120.7365 119.4029 119.8564 120.0641 119.8032 120.1319 120.1323 119.7859 120.0803 119.6631 120.1772 120.1585 121.4961 119.6671 118.7985 120.6996 119.62 119.6771 120.5832 119.2852 120.1298 120.055 119.8136 120.1309 120.1738 119.7319 120.0934 119.6893 120.1496 120.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3 3 4 4 2 4 2 2 2 3 3 3 1 1 17 17 1 1 1 7 7 7 1 1 3 3 9 9 3 7 2 6 6 6 6 9 9 12 12 13 13 10 10 10 14 14 14 17 18 19 16 16 16 18 18 18 19 19 19 2 2 2 15 15 15 20 20 20 11 11 22 22 23 23 17 17 25 25 26 26 21 21 29 29 21 21 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 40 40 24 24 39 39 38 38 42 42 38 38 44 44 39 39 46 46 40 40 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 2 2 2 2 3 3 4 4 4 4 4 4 7 7 7 7 17 17 17 17 17 17 6 6 7 7 7 7 9 9 16 16 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 45 45 45 7 17 7 17 6 6 5 8 49 5 8 49 6 16 6 16 15 20 24 15 20 24 7 9 2 16 2 16 10 10 15 15 11 12 13 14 21 14 21 14 21 22 23 27 22 23 27 7 7 7 2 20 24 2 20 24 2 20 24 25 26 38 25 26 38 25 26 38 28 29 28 29 28 29 39 40 39 40 39 40 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 41 42 41 42 43 44 43 44 45 46 45 46 45 47 45 47 43 48 43 48 41 48 41 2.2183 168.3206 -175.1802 -9.078 -2.1173 175.4195 -49.3777 -177.7469 66.8465 133.7799 5.4108 -109.9958 -1.5413 174.6213 -171.4066 4.7561 177.3738 -66.8108 54.8625 -16.2552 99.5602 -138.7665 1.2657 -176.9279 0.1615 -174.162 177.4293 3.1058 -13.6134 169.228 10.5602 -175.3543 25.5197 147.13 -93.9691 -142.4608 91.2559 98.786 -27.4972 -24.363 -150.6462 -166.2949 -50.606 71.9121 66.9779 -177.3332 -54.8151 -20.7728 98.4743 -142.9306 22.1645 -90.6772 144.9548 -96.0038 151.1545 26.7866 141.4581 28.6164 -95.7515 -58.1943 58.492 -178.8822 -172.0264 -55.3401 67.2857 62.5151 179.2014 -58.1728 -101.4175 76.6423 138.3744 -43.5658 19.8939 -162.0463 -101.3154 76.4089 139.1561 -43.1195 20.2623 -162.0134 177.8651 -2.9246 -0.2214 178.9888 -177.8459 2.9012 0.2662 -178.9867 -0.036 179.6428 -179.2449 0.4339 -0.0538 -179.6247 179.1958 -0.3752 0.2521 179.8333 -179.4256 0.1556 -0.2078 -179.789 179.3619 -0.2193 177.591 -3.0652 -0.1526 179.1912 -177.5696 2.9224 0.2162 -179.2919 -0.0725 179.6763 -179.4159 0.3329 -0.0551 -179.716 179.4488 -0.2122 0.2357 179.8831 -179.5122 0.1351 -0.1726 -179.8199 179.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0421290133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.9523699999998 AuxInfo=1/0/N:34,45,30,32,41,43,28,29,39,40,21,24,10,15,27,38,11,17,6,7,1,4,49,3,2,9,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,20.3,21.3,22.4/rA:49nC3NNB4HC3C3HOCCHHHCOCHHHCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHI/rB:s1;s1;s1;s4;s3;s2s6;s4;s6;s9;s3s10;s10;s10;s11;;s7s15;s2s15;s15;s15;s17;s11;s21;s21;s17;s24;s24;s21;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s24;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s45;s4;/rC:-.3019,.4812,-1.4803;-1.1148,1.0352,-.5335;.5567,-.3599,-.8241;-.2867,.8087,-2.9753;-1.3725,1.1139,-3.3222;.1035,-.6484,.5358;-.8571,.5334,.8056;.0682,-.1392,-3.582;1.0478,-1.7295,1.1629;1.9759,-2.2793,.2236;1.7266,-1.6527,-1.1442;3.0022,-2.0533,.6116;1.8125,-3.3876,.2172;1.4682,-2.4371,-1.897;-2.7148,2.2454,.981;-1.8308,1.4025,1.7253;-2.3066,2.2173,-.488;-3.7507,1.8496,1.1401;-2.6335,3.2714,1.4234;-2.0443,3.2434,-.845;2.9859,-.922,-1.646;2.8105,-.5453,-2.6321;3.2121,-.1087,-.9886;-3.4624,1.7003,-1.3646;-3.207,1.8175,-2.3971;-3.6337,.6652,-1.1548;4.1719,-1.9039,-1.675;5.2758,-1.6888,-.8494;4.1425,-3.0083,-2.5265;6.3503,-2.5777,-.8758;5.299,-.8176,-.1787;5.2168,-3.898,-2.5523;3.2724,-3.178,-3.1771;6.3207,-3.6828,-1.7273;7.2207,-2.4079,-.2255;5.1931,-4.7689,-3.2234;7.1679,-4.3835,-1.7479;-4.7392,2.5045,-1.0572;-5.8535,1.8638,-.5147;-4.7817,3.8736,-1.3209;-7.0102,2.5918,-.2368;-5.8199,.7843,-.3077;-5.9383,4.6021,-1.042;-3.9035,4.3788,-1.7483;-7.0526,3.9615,-.5001;-7.8887,2.0866,.1902;-5.9714,5.6816,-1.2497;-7.9647,4.5353,-.2808;1.1042,2.4851,-3.3481; 0.000000 1.365377 0.000000 1.369390 2.196494 0.000000 1.530523 2.588362 2.589347 0.000000 2.222367 2.801676 3.483435 1.180000 0.000000 2.346319 2.337173 1.462153 3.821457 4.490950 0.000000 2.352926 1.453035 2.335035 3.833567 4.200124 1.546700 0.000000 2.222367 3.474491 2.809587 1.180000 1.926932 4.149377 4.534256 0.000000 3.700725 3.898492 2.462726 5.034675 5.835971 1.566402 2.979450 5.099322 0.000000 3.963835 4.594752 2.606910 4.988779 5.941202 2.502625 4.034358 4.764693 1.430371 0.000000 2.963306 3.958696 1.772718 3.669434 4.690623 2.542686 3.905880 3.314262 2.406053 1.524961 0.000000 4.660129 5.272554 3.302926 5.645683 6.681588 3.222052 4.650006 5.464355 2.056284 1.120270 2.206916 0.000000 4.724333 5.356625 3.439215 5.675125 6.552416 3.244231 4.779853 5.294221 2.056284 1.120270 2.206915 1.830720 0.000000 3.438511 4.537418 2.509411 3.844155 4.765511 3.313701 4.640599 3.174889 3.168686 2.186240 1.117564 2.965476 2.343454 0.000000 3.872031 2.513603 4.555031 4.859244 4.647531 4.063918 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11.430805 11.094649 10.148924 5.797594 7.067406 5.192068 6.125226 5.346022 4.661911 9.849633 9.179514 9.655562 4.670333 4.784520 5.533108 11.279686 12.242083 11.808285 13.566049 12.035824 13.173181 11.231074 13.998910 14.339080 13.670198 15.064388 3.412947 3.875300 2.154270 3.402779 4.969012 1.092143 2.483669 2.160608 4.308121 0.000000 8.482116 7.523979 9.602834 8.606817 8.063471 9.503658 8.208927 9.807802 10.752587 11.649361 11.014227 12.551026 11.985907 11.415642 6.169906 7.554774 6.077814 6.128469 5.614553 5.905005 11.391701 10.867111 11.179643 5.407674 5.885464 5.912204 12.876831 13.804021 13.465480 15.165012 13.530393 14.854747 12.902907 15.656855 15.910456 15.380028 16.740040 3.898876 3.406316 3.406754 2.159315 4.306321 2.161287 4.311349 1.092104 2.490147 2.491717 0.000000 3.114373 3.675773 4.078472 2.307230 2.911897 4.989523 4.781159 2.920104 6.037930 6.102367 4.753918 6.721363 6.771626 5.027933 5.310316 5.578855 3.871527 6.049064 5.734201 3.327008 4.385805 3.436548 4.538049 4.183589 3.447029 4.986318 5.584736 6.715353 5.897438 7.894964 6.829514 7.209061 5.306687 8.113410 8.791224 7.667503 9.139966 5.003328 6.385889 4.716576 7.321392 6.881294 5.918144 3.764678 7.124488 8.373398 6.077335 8.063783 0.000000 C21H22BIN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.9523699999998 AuxInfo=1/0/N:34,45,30,32,41,43,28,29,39,40,21,24,10,15,27,38,11,17,6,7,1,4,49,3,2,9,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,20.3,21.3,22.4/rA:49nC3NNB4HC3C3HOCCHHHCOCHHHCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHI/rB:s1;s1;s1;s4;s3;s2s6;s4;s6;s9;s3s10;s10;s10;s11;;s7s15;s2s15;s15;s15;s17;s11;s21;s21;s17;s24;s24;s21;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s24;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s45;s4;/rC:-.1097,-.4223,.7486;.8963,-1.1514,.2253;-1.1876,-1.1951,.5266;-.1005,1.0279,1.4153;.7639,1.1471,2.2598;-.8857,-2.358,-.1591;.4554,-2.3278,-.3547;-1.2186,1.3117,1.8046;-1.9795,-3.0836,-.4292;-3.0265,-2.5286,.3841;-2.6306,-1.0551,.6513;-3.975,-2.6238,-.1574;-3.0849,-3.0978,1.3259;-2.8981,-.7494,1.6716;2.6635,-2.3553,-.5934;1.436,-2.9947,-.9736;2.2972,-.93,-.1105;3.126,-2.9326,.2254;3.3376,-2.3548,-1.4572;2.327,-.206,-.9423;-3.1762,-.0474,-.3701;-2.639,.9029,-.2275;-2.9338,-.4057,-1.3829;3.1573,-.4109,1.0367;2.7233,.5349,1.3903;3.1176,-1.1253,1.8739;-4.6622,.1548,-.2161;-5.5737,-.4658,-1.0766;-5.1576,.9451,.8291;-6.9479,-.3064,-.8969;-5.2029,-1.0728,-1.9077;-6.5288,1.1055,1.0118;-4.456,1.45,1.4997;-7.4285,.4777,.1497;-7.6451,-.7937,-1.5819;-6.898,1.7302,1.8281;-8.5038,.606,.2905;4.5784,-.1907,.5772;5.5907,-1.1107,.867;4.8902,.9342,-.1973;6.8878,-.9156,.3918;5.3652,-1.9868,1.4818;6.1841,1.1299,-.6737;4.1067,1.6654,-.4191;7.1865,.2041,-.3817;7.6687,-1.6407,.6314;6.4129,2.0142,-1.2724;8.2018,.3593,-.7529;.4266,2.4532,-.3208; 0.2894010 0.0748929 0.0624300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 508 508 508 508 508 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 516 516 516 517 MxSgAt= 49 MxSgA2= 49. 1 5.18218482e-03 -2.04984750e+00 1.43535256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6 7 7 5 1 6 6 1 8 6 6 1 1 1 6 8 6 1 1 1 6 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 53 0.010662620 0.003378328 0.039662616 -0.005659993 0.018957038 0.050478509 -0.013743121 -0.081587146 0.047981709 -0.003191689 -0.000732455 -0.017475626 -0.015259861 0.007652450 -0.005254807 0.022570934 0.040523356 -0.002793012 -0.013717061 0.002937349 -0.034805048 0.009183003 -0.014411868 -0.009547654 -0.067263895 0.067593817 -0.012126770 -0.022995573 0.012431215 0.016378054 0.000658535 0.047657113 -0.015534370 -0.011291562 -0.003214693 -0.007033014 0.003637460 0.012481737 -0.002278169 -0.018748125 0.018761177 0.006604684 0.016754474 -0.019237870 0.012976467 0.064774173 -0.064961445 -0.023182993 0.012051543 -0.039624344 -0.024118078 0.011112152 0.007032239 -0.004035345 -0.001253242 -0.012045154 -0.005811549 0.018460179 -0.018954323 0.001076918 0.001878246 -0.036019939 0.004533137 -0.004297382 0.010761600 -0.018305726 0.002875715 0.016479462 0.011165919 -0.009958799 0.031202532 0.019344861 0.005736143 -0.000773447 -0.019457266 -0.002376824 -0.019895583 0.003202153 -0.014940048 0.015710520 -0.001534687 0.003749124 -0.000235534 0.002452220 0.000967374 -0.004611819 -0.001885937 0.003786983 -0.000081315 0.002399965 -0.000148423 -0.003341214 -0.003144997 -0.001074230 -0.003993998 -0.002929444 0.004120238 0.000799109 0.001218758 0.004340457 -0.002909397 0.000407228 -0.004031239 -0.000634993 -0.003062874 0.000133462 0.004152242 0.002986236 -0.003995403 0.003276697 0.000019736 0.015818488 -0.013024109 -0.008526864 -0.004172501 -0.000881404 0.001475008 -0.001042637 0.004809274 0.000027419 -0.003911637 -0.001386953 0.001853699 -0.000033062 0.004411948 -0.001122817 0.000692161 0.004831918 -0.000607662 -0.004017024 -0.001587946 0.000499296 -0.004675781 0.002176635 0.001289116 0.004059939 0.002248862 -0.002038008 0.000190481 -0.005063570 0.000808921 0.004295405 -0.002649768 -0.001071173 0.009289824 0.011593669 -0.001158740 0.081587146 0.018708722 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1394.94752092862 -1394.94752180233 -0.000000873714 -1394.94752185104 -0.000000048711 -1394.94752185284 -0.000000001794 -1394.94752185374 -0.000000000897 -1394.94752185374 -0.000000000001 -1394.94752185382 -0.000000000085 -1394.94752185 7 1.199046672551e+03 -8.430532351984e+03 3.208489396545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572293384 LenY= 1572014072 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT38384.300S Wed Jul 9 17:43:56 2025 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 N N B H C C H O C C H H H C O C H H H C H H C H H C C C C H C H C H H H C C C C H C H C H H H I 0.388112 -0.354358 -0.343383 -0.248753 -0.044124 0.267719 0.289870 -0.053992 -0.419623 0.275226 -0.052199 0.066983 0.068986 0.099627 0.275369 -0.429098 -0.034300 0.062057 0.071281 0.105104 0.158209 0.084563 0.034301 0.159433 0.076823 0.022458 -0.131785 -0.028373 -0.040262 -0.019287 0.025597 -0.016042 0.023466 -0.020772 0.031957 0.032175 0.032563 -0.139016 -0.028361 -0.039257 -0.019116 0.021494 -0.015894 0.027441 -0.021446 0.030569 0.033026 0.032087 -0.297053 -0.00000 -19.32462 -19.32354 -14.53455 -14.53292 -10.41183 -10.41030 -10.38874 -10.38674 -10.38629 -10.38190 -10.37628 -10.32264 -10.32096 -10.32026 -10.32007 -10.31461 -10.31407 -10.31342 -10.31225 -10.31224 -10.31220 -10.31138 -10.30965 -10.30913 -10.30730 -6.89739 -6.82784 -4.91540 -4.90696 -4.90667 -1.94963 -1.94710 -1.94683 -1.93963 -1.93963 -1.23813 -1.21722 -1.15075 -1.04999 -0.97210 -0.96600 -0.94821 -0.90541 -0.88287 -0.86506 -0.85607 -0.84914 -0.84578 -0.80918 -0.80047 -0.78530 -0.74252 -0.73515 -0.72246 -0.71239 -0.70661 -0.70348 -0.68579 -0.67908 -0.64605 -0.63742 -0.62249 -0.62180 -0.61079 -0.60715 -0.59923 -0.58527 -0.57364 -0.56443 -0.55607 -0.54942 -0.54631 -0.54222 -0.53663 -0.52967 -0.52595 -0.51890 -0.51631 -0.51310 -0.50396 -0.50159 -0.49370 -0.48172 -0.47081 -0.46706 -0.46134 -0.45312 -0.44944 -0.44161 -0.43755 -0.43209 -0.43021 -0.42729 -0.42446 -0.38972 -0.37532 -0.34982 -0.34353 -0.34022 -0.33562 -0.33292 -0.29741 -0.28665 -0.28513 0.03329 0.04770 0.04859 0.05172 0.05409 0.11477 0.11704 0.12839 0.13157 0.13869 0.14333 0.14821 0.14901 0.15509 0.16027 0.16348 0.17135 0.18052 0.19052 0.19142 0.19475 0.19679 0.20002 0.20440 0.21091 0.21507 0.21839 0.22337 0.22788 0.23397 0.23573 0.24075 0.25100 0.25160 0.25987 0.26221 0.26892 0.28517 0.30197 0.30401 0.31295 0.31650 0.32205 0.33290 0.34139 0.34727 0.36021 0.36249 0.36422 0.36964 0.37593 0.38146 0.38389 0.39368 0.39779 0.40764 0.41526 0.42909 0.43633 0.44359 0.44761 0.45432 0.46521 0.46947 0.47386 0.47856 0.48551 0.48796 0.49378 0.49636 0.50277 0.50600 0.51303 0.51488 0.52778 0.53134 0.53476 0.53883 0.54177 0.54865 0.54961 0.55262 0.56017 0.56116 0.56867 0.57051 0.57216 0.57729 0.58051 0.58859 0.58994 0.59213 0.59668 0.60738 0.61563 0.61638 0.62356 0.62758 0.63371 0.63972 0.64319 0.64762 0.65809 0.67128 0.67819 0.68196 0.68427 0.68779 0.69067 0.69977 0.70855 0.71193 0.71416 0.71620 0.71934 0.72434 0.72743 0.73227 0.73822 0.73929 0.74323 0.75221 0.75371 0.75795 0.76133 0.76207 0.76691 0.77440 0.77987 0.78719 0.78990 0.79556 0.80154 0.80549 0.80901 0.81482 0.81657 0.81998 0.82314 0.83126 0.83740 0.84053 0.84301 0.84690 0.85398 0.86506 0.87220 0.88079 0.88371 0.89171 0.89712 0.90422 0.92396 0.92705 0.94080 0.94434 0.96721 0.98154 0.99307 1.00114 1.00221 1.01742 1.02534 1.03182 1.04585 1.05213 1.06829 1.07981 1.09512 1.10402 1.13195 1.14120 1.14440 1.14949 1.16121 1.17760 1.18777 1.19971 1.21804 1.23301 1.24482 1.25309 1.27483 1.27826 1.28592 1.29663 1.30746 1.31853 1.32345 1.32677 1.33608 1.34124 1.34781 1.35063 1.36043 1.36514 1.37184 1.38221 1.38322 1.38594 1.39651 1.40585 1.44282 1.44859 1.47314 1.47793 1.49538 1.51498 1.52411 1.54136 1.55796 1.57860 1.59298 1.59938 1.60535 1.61951 1.63593 1.65130 1.68948 1.69380 1.70894 1.71846 1.72881 1.73225 1.73611 1.74049 1.76015 1.76363 1.77280 1.77688 1.78310 1.79100 1.79821 1.80447 1.80802 1.80921 1.81782 1.81981 1.82555 1.82648 1.82909 1.83368 1.83601 1.83785 1.84178 1.84519 1.85295 1.86208 1.86657 1.87438 1.87713 1.88362 1.88578 1.89723 1.90151 1.91102 1.91637 1.92495 1.93212 1.93552 1.94241 1.94606 1.95576 1.96050 1.97227 1.98498 1.99134 1.99462 1.99740 2.01286 2.01800 2.02521 2.02748 2.03380 2.04190 2.04356 2.05546 2.05936 2.06494 2.07109 2.07506 2.07675 2.09473 2.10255 2.10713 2.13442 2.13860 2.14647 2.16070 2.17079 2.18803 2.19128 2.19791 2.20218 2.20747 2.20913 2.22059 2.22473 2.23485 2.23931 2.24325 2.25435 2.26161 2.27426 2.31448 2.32786 2.34136 2.35152 2.36309 2.36407 2.37792 2.38029 2.38415 2.39119 2.39313 2.39603 2.41055 2.42072 2.42559 2.43619 2.44568 2.45763 2.46744 2.47604 2.48689 2.52635 2.53342 2.54172 2.56623 2.58092 2.59951 2.61314 2.63265 2.65803 2.66414 2.67143 2.67411 2.68769 2.69318 2.69952 2.71173 2.72044 2.72373 2.73583 2.76437 2.77106 2.77640 2.79323 2.80712 2.80896 2.81038 2.81471 2.83551 2.86613 2.88237 2.90369 2.91694 2.94292 2.94584 2.95431 2.96013 2.96541 2.96822 2.97850 2.98357 2.98398 2.99997 3.02568 3.04360 3.06858 3.07311 3.09732 3.11944 3.13239 3.15085 3.16563 3.17604 3.19163 3.20765 3.21295 3.23381 3.26263 3.31750 3.33343 3.33548 3.37516 3.46700 3.58709 3.59608 3.71319 3.71706 3.86142 18.92385 19.03046 19.14940 56.74330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C N N B H C C H O C C H H H C O C H H H C H H C H H C C C C H C H C H H H C C C C H C H C H H H I 0.280539 -0.289267 -0.291913 -0.196825 -0.026676 0.223515 0.227070 -0.061219 -0.337043 0.254695 -0.051815 0.058737 0.059488 0.070887 0.270111 -0.333414 -0.032054 0.043455 0.072180 0.076070 0.137729 0.082820 0.032415 0.113256 0.083198 0.025178 -0.084362 -0.042206 -0.036435 -0.015357 0.015660 -0.011998 0.029044 -0.017566 0.024651 0.027500 0.026649 -0.085954 -0.044242 -0.029553 -0.015350 0.007743 -0.012871 0.030795 -0.017835 0.022900 0.028244 0.025626 -0.316199 -0.00000 -3.54889619e-01 -2.20620767e+00 1.34287793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9020 -5.6076 0.3413 5.6900 -141.2268 -190.9987 -181.3388 -1.8285 -5.5078 -5.7893 29.9613 -19.8106 -10.1507 -1.8285 -5.5078 -5.7893 -13.7052 85.0474 -36.7982 19.9929 -3.4123 -23.1435 -9.5820 24.0446 6.8966 -32.4014 -15639.4011 -3312.0495 -792.8221 -49.3316 -198.9111 58.0697 -111.6389 -23.3966 -43.4553 -3380.9824 -3076.5509 -646.5996 1.2175 -44.6167 23.7725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1394.9475219 2.925E-9 1.025E-5 12.50117,3.7941618,-16.2953318,-13.3299458,-4.2798851,2.8414984 C01 [X(C21H22B1I1N2O2)] -0.1392452 -1.1734752 1.9012887 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Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 141 C1[X(C21H22BIN2O2)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 449.9523699999998 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coments Redundant internal coordinates found in file. (old form). 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 12 14 14 11 1 12 12 1 16 12 12 1 1 1 12 16 12 1 1 1 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 12.0000000 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 2 2 3 1 0 0 1 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 3.6000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B2_I.chk" 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 1 1 1 2 2 3 4 4 4 6 6 7 9 10 10 10 11 11 15 15 15 15 17 17 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 38 38 39 39 40 40 41 41 43 43 45 2 3 4 7 17 6 5 8 49 7 9 16 10 11 12 13 14 21 16 17 18 19 20 24 22 23 27 25 26 38 28 29 30 31 32 33 34 35 34 36 37 39 40 41 42 43 44 45 46 45 47 48 1.3481 1.3448 1.5961 1.3838 1.4575 1.3833 1.2143 1.2175 2.3072 1.3556 1.3401 1.3376 1.4372 1.5489 1.0963 1.1019 1.0982 1.5351 1.4353 1.5489 1.1034 1.0957 1.1031 1.5249 1.1009 1.1014 1.5076 1.0991 1.1013 1.5096 1.3988 1.4008 1.395 1.0939 1.3927 1.094 1.3932 1.0922 1.3953 1.0922 1.092 1.3983 1.4009 1.3951 1.0938 1.3926 1.0945 1.3933 1.0922 1.3954 1.0921 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 7 1 1 1 1 5 5 8 3 3 7 2 2 6 6 9 9 9 11 11 12 10 10 14 16 16 16 17 17 18 7 2 2 2 15 15 20 11 11 11 22 22 23 17 17 17 25 25 26 21 21 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 24 24 39 38 38 41 38 38 43 39 39 45 40 40 45 41 41 43 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 9 10 10 10 10 10 10 11 11 11 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 3 4 4 7 17 17 6 5 8 49 8 49 49 7 9 9 6 16 16 10 11 12 13 12 13 13 14 21 21 17 18 19 18 19 19 15 15 20 24 20 24 24 22 23 27 23 27 27 25 26 38 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 39 40 40 41 42 42 43 44 44 45 46 46 45 47 47 43 48 48 102.8962 130.4863 126.563 112.63 136.4273 109.8044 112.9564 112.5628 109.8813 104.3732 114.1149 107.4602 107.8436 105.5874 112.1441 142.227 105.8808 112.5944 141.3418 105.7517 106.1851 108.4919 108.8315 112.8902 110.9446 109.3556 111.2748 114.7625 110.4118 106.8708 108.7812 108.5159 110.4396 113.0053 109.113 106.4001 99.1706 107.4213 114.8689 111.2519 114.4797 109.1854 107.8822 108.6665 111.7407 107.0116 110.6095 110.7635 108.191 109.3131 110.591 107.4216 110.126 111.0995 121.3278 120.031 118.6135 120.7897 119.5202 119.6855 120.7365 119.4029 119.8564 120.0641 119.8032 120.1319 120.1323 119.7859 120.0803 119.6631 120.1772 120.1585 121.4961 119.6671 118.7985 120.6996 119.62 119.6771 120.5832 119.2852 120.1298 120.055 119.8136 120.1309 120.1738 119.7319 120.0934 119.6893 120.1496 120.1602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 3 4 4 2 4 2 2 2 3 3 3 1 1 17 17 1 1 1 7 7 7 1 1 3 3 9 9 3 7 2 6 6 6 6 9 9 12 12 13 13 10 10 10 14 14 14 17 18 19 16 16 16 18 18 18 19 19 19 2 2 2 15 15 15 20 20 20 11 11 22 22 23 23 17 17 25 25 26 26 21 21 29 29 21 21 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 40 40 24 24 39 39 38 38 42 42 38 38 44 44 39 39 46 46 40 40 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 2 2 2 2 3 3 4 4 4 4 4 4 7 7 7 7 17 17 17 17 17 17 6 6 7 7 7 7 9 9 16 16 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 45 45 45 45 7 17 7 17 6 6 5 8 49 5 8 49 6 16 6 16 15 20 24 15 20 24 7 9 2 16 2 16 10 10 15 15 11 12 13 14 21 14 21 14 21 22 23 27 22 23 27 7 7 7 2 20 24 2 20 24 2 20 24 25 26 38 25 26 38 25 26 38 28 29 28 29 28 29 39 40 39 40 39 40 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 41 42 41 42 43 44 43 44 45 46 45 46 45 47 45 47 43 48 43 48 41 48 41 48 2.2183 168.3206 -175.1802 -9.078 -2.1173 175.4195 -49.3777 -177.7469 66.8465 133.7799 5.4108 -109.9958 -1.5413 174.6213 -171.4066 4.7561 177.3738 -66.8108 54.8625 -16.2552 99.5602 -138.7665 1.2657 -176.9279 0.1615 -174.162 177.4293 3.1058 -13.6134 169.228 10.5602 -175.3543 25.5197 147.13 -93.9691 -142.4608 91.2559 98.786 -27.4972 -24.363 -150.6462 -166.2949 -50.606 71.9121 66.9779 -177.3332 -54.8151 -20.7728 98.4743 -142.9306 22.1645 -90.6772 144.9548 -96.0038 151.1545 26.7866 141.4581 28.6164 -95.7515 -58.1943 58.492 -178.8822 -172.0264 -55.3401 67.2857 62.5151 179.2014 -58.1728 -101.4175 76.6423 138.3744 -43.5658 19.8939 -162.0463 -101.3154 76.4089 139.1561 -43.1195 20.2623 -162.0134 177.8651 -2.9246 -0.2214 178.9888 -177.8459 2.9012 0.2662 -178.9867 -0.036 179.6428 -179.2449 0.4339 -0.0538 -179.6247 179.1958 -0.3752 0.2521 179.8333 -179.4256 0.1556 -0.2078 -179.789 179.3619 -0.2193 177.591 -3.0652 -0.1526 179.1912 -177.5696 2.9224 0.2162 -179.2919 -0.0725 179.6763 -179.4159 0.3329 -0.0551 -179.716 179.4488 -0.2122 0.2357 179.8831 -179.5122 0.1351 -0.1726 -179.8199 179.4872 -0.1601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00230 0.00266 0.00285 0.00336 0.00393 0.00455 0.00536 0.00811 0.00997 0.01391 0.01580 0.01663 0.01675 0.01824 0.01833 0.01864 0.01864 0.02200 0.02204 0.02501 0.02512 0.02604 0.02604 0.02705 0.02749 0.02754 0.02974 0.02980 0.03054 0.03055 0.03303 0.03639 0.03887 0.04224 0.04387 0.04475 0.04524 0.04718 0.04891 0.05002 0.05137 0.05376 0.05864 0.06129 0.06185 0.07466 0.07798 0.08458 0.08532 0.09473 0.09672 0.10071 0.10249 0.10804 0.11035 0.11037 0.11518 0.11519 0.11814 0.11867 0.11928 0.12115 0.12227 0.12234 0.12406 0.12629 0.12642 0.12688 0.12848 0.15319 0.17349 0.18275 0.18451 0.18868 0.19128 0.19351 0.19405 0.19771 0.19811 0.19951 0.20200 0.20316 0.21393 0.21712 0.22648 0.22772 0.23209 0.23880 0.24704 0.25313 0.26494 0.27214 0.29422 0.29480 0.29537 0.30462 0.30846 0.32249 0.33053 0.33155 0.33462 0.33890 0.34104 0.34133 0.34354 0.34570 0.34806 0.35034 0.35255 0.35772 0.35846 0.35904 0.35916 0.36077 0.36103 0.36385 0.36400 0.36412 0.36425 0.36600 0.36605 0.39746 0.41308 0.42630 0.43150 0.43171 0.43588 0.43631 0.45349 0.47454 0.48408 0.49224 0.49272 0.49412 0.49418 0.52877 0.52898 0.60281 0.91063 1.28634 9.32366 Angle between quadratic step and forces= 83.81 degrees. 1 2 0.00035822 0.00000014 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 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 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 2.54752 2.54133 3.01627 2.61491 2.75429 2.61404 2.29473 2.30069 4.36003 2.56175 2.53242 2.52776 2.71590 2.92708 2.07180 2.08231 2.07525 2.90099 2.71234 2.92696 2.08517 2.07052 2.08447 2.88160 2.08035 2.08126 2.84894 2.07703 2.08118 2.85278 2.64341 2.64713 2.63622 2.06711 2.63176 2.06731 2.63284 2.06394 2.63676 2.06387 2.06366 2.64238 2.64730 2.63629 2.06695 2.63173 2.06823 2.63303 2.06405 2.63694 2.06385 2.06378 1.79588 2.27742 2.20894 1.96576 2.38111 1.91645 1.97146 1.96459 1.91779 1.82166 1.99168 1.87553 1.88223 1.84285 1.95728 2.48233 1.84797 1.96514 2.46688 1.84572 1.85328 1.89354 1.89947 1.97031 1.93635 1.90862 1.94211 2.00298 1.92705 1.86525 1.89859 1.89396 1.92753 1.97231 1.90438 1.85703 1.73085 1.87485 2.00484 1.94171 1.99805 1.90564 1.88290 1.89659 1.95024 1.86770 1.93050 1.93319 1.88829 1.90787 1.93018 1.87486 1.92206 1.93905 2.11757 2.09494 2.07020 2.10818 2.08602 2.08891 2.10725 2.08397 2.09189 2.09551 2.09096 2.09670 2.09670 2.09066 2.09580 2.08851 2.09749 2.09716 2.12051 2.08859 2.07342 2.10661 2.08776 2.08876 2.10457 2.08192 2.09666 2.09535 2.09114 2.09668 2.09743 2.08972 2.09603 2.08897 2.09701 2.09719 0.03872 2.93775 -3.05747 -0.15844 -0.03695 3.06165 -0.86180 -3.10227 1.16669 2.33490 0.09444 -1.91979 -0.02690 3.04772 -2.99161 0.08301 3.09576 -1.16607 0.95753 -0.28371 1.73765 -2.42193 0.02209 -3.08797 0.00282 -3.03970 3.09673 0.05421 -0.23760 2.95359 0.18431 -3.06051 0.44540 2.56790 -1.64007 -2.48641 1.59272 1.72414 -0.47992 -0.42521 -2.62927 -2.90239 -0.88324 1.25510 1.16898 -3.09505 -0.95670 -0.36255 1.71870 -2.49461 0.38684 -1.58262 2.52994 -1.67558 2.63814 0.46751 2.46891 0.49945 -1.67118 -1.01568 1.02088 -3.12208 -3.00243 -0.96587 1.17436 1.09109 3.12766 -1.01531 -1.77007 1.33766 2.41509 -0.76037 0.34721 -2.82824 -1.76829 1.33359 2.42873 -0.75258 0.35364 -2.82767 3.10433 -0.05104 -0.00386 3.12394 -3.10400 0.05063 0.00465 -3.12391 -0.00063 3.13536 -3.12841 0.00757 -0.00094 -3.13504 3.12756 -0.00655 0.00440 3.13868 -3.13157 0.00272 -0.00363 -3.13791 3.13046 -0.00383 3.09955 -0.05350 -0.00266 3.12748 -3.09917 0.05100 0.00377 -3.12923 -0.00126 3.13594 -3.13140 0.00581 -0.00096 -3.13664 3.13197 -0.00370 0.00411 3.13955 -3.13308 0.00236 -0.00301 -3.13845 3.13264 -0.00279 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00005 -0.00002 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00008 -0.00006 0.00001 -0.00001 -0.00001 0.00021 0.00010 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.54748 2.54134 3.01628 2.61492 2.75429 2.61400 2.29472 2.30074 4.35994 2.56176 2.53243 2.52771 2.71589 2.92712 2.07178 2.08234 2.07525 2.90101 2.71233 2.92695 2.08517 2.07053 2.08449 2.88161 2.08033 2.08126 2.84894 2.07700 2.08117 2.85286 2.64341 2.64713 2.63622 2.06711 2.63176 2.06731 2.63284 2.06394 2.63676 2.06388 2.06366 2.64235 2.64731 2.63630 2.06695 2.63173 2.06822 2.63303 2.06405 2.63694 2.06385 2.06378 1.79590 2.27740 2.20893 1.96575 2.38120 1.91647 1.97144 1.96472 1.91779 1.82172 1.99137 1.87579 1.88211 1.84286 1.95734 2.48226 1.84796 1.96513 2.46693 1.84578 1.85336 1.89355 1.89946 1.97035 1.93621 1.90863 1.94204 2.00300 1.92704 1.86525 1.89862 1.89395 1.92763 1.97223 1.90435 1.85706 1.73087 1.87490 2.00486 1.94173 1.99809 1.90551 1.88290 1.89657 1.95027 1.86769 1.93049 1.93320 1.88829 1.90800 1.93009 1.87490 1.92202 1.93902 2.11757 2.09493 2.07020 2.10817 2.08603 2.08890 2.10725 2.08396 2.09191 2.09552 2.09097 2.09669 2.09670 2.09066 2.09580 2.08852 2.09748 2.09717 2.12053 2.08854 2.07346 2.10659 2.08778 2.08876 2.10456 2.08190 2.09670 2.09535 2.09115 2.09667 2.09742 2.08973 2.09602 2.08898 2.09699 2.09719 0.03875 2.93845 -3.05736 -0.15765 -0.03697 3.06154 -0.86253 -3.10268 1.16638 2.33428 0.09413 -1.92000 -0.02693 3.04798 -2.99214 0.08278 3.09531 -1.16647 0.95701 -0.28350 1.73791 -2.42180 0.02210 -3.08798 0.00283 -3.04012 3.09676 0.05382 -0.23711 2.95405 0.18445 -3.05993 0.44493 2.56753 -1.64042 -2.48613 1.59306 1.72434 -0.47966 -0.42497 -2.62897 -2.90253 -0.88340 1.25497 1.16894 -3.09511 -0.95675 -0.36255 1.71883 -2.49450 0.38671 -1.58282 2.52986 -1.67581 2.63785 0.46735 2.46871 0.49919 -1.67132 -1.01528 1.02139 -3.12158 -3.00210 -0.96542 1.17479 1.09147 3.12814 -1.01483 -1.77002 1.33770 2.41513 -0.76034 0.34727 -2.82820 -1.76808 1.33374 2.42902 -0.75234 0.35393 -2.82743 3.10432 -0.05109 -0.00387 3.12391 -3.10399 0.05063 0.00465 -3.12392 -0.00062 3.13536 -3.12838 0.00761 -0.00094 -3.13504 3.12758 -0.00652 0.00440 3.13868 -3.13157 0.00272 -0.00363 -3.13791 3.13045 -0.00383 3.09946 -0.05361 -0.00270 3.12741 -3.09911 0.05101 0.00379 -3.12928 -0.00124 3.13598 -3.13134 0.00588 -0.00095 -3.13662 3.13204 -0.00363 0.00412 3.13955 -3.13309 0.00234 -0.00303 -3.13847 3.13262 -0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000017 0.001641 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.493288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 6 6 7 9 10 10 10 11 11 15 15 15 15 17 17 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 38 38 39 39 40 40 41 41 43 43 45 2 3 4 7 17 6 5 8 49 7 9 16 10 11 12 13 14 21 16 17 18 19 20 24 22 23 27 25 26 38 28 29 30 31 32 33 34 35 34 36 37 39 40 41 42 43 44 45 46 45 47 48 1.3481 1.3448 1.5961 1.3838 1.4575 1.3833 1.2143 1.2175 2.3072 1.3556 1.3401 1.3376 1.4372 1.5489 1.0963 1.1019 1.0982 1.5351 1.4353 1.5489 1.1034 1.0957 1.1031 1.5249 1.1009 1.1014 1.5076 1.0991 1.1013 1.5096 1.3988 1.4008 1.395 1.0939 1.3927 1.094 1.3932 1.0922 1.3953 1.0922 1.092 1.3983 1.4009 1.3951 1.0938 1.3926 1.0945 1.3933 1.0922 1.3954 1.0921 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 7 1 1 1 1 5 5 8 3 3 7 2 2 6 6 9 9 9 11 11 12 10 10 14 16 16 16 17 17 18 7 2 2 2 15 15 20 11 11 11 22 22 23 17 17 17 25 25 26 21 21 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 24 24 39 38 38 41 38 38 43 39 39 45 40 40 45 41 41 43 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 9 10 10 10 10 10 10 11 11 11 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 3 4 4 7 17 17 6 5 8 49 8 49 49 7 9 9 6 16 16 10 11 12 13 12 13 13 14 21 21 17 18 19 18 19 19 15 15 20 24 20 24 24 22 23 27 23 27 27 25 26 38 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 39 40 40 41 42 42 43 44 44 45 46 46 45 47 47 43 48 48 102.8962 130.4863 126.563 112.63 136.4273 109.8044 112.9564 112.5628 109.8813 104.3732 114.1149 107.4602 107.8436 105.5874 112.1441 142.227 105.8808 112.5944 141.3418 105.7517 106.1851 108.4919 108.8315 112.8902 110.9446 109.3556 111.2748 114.7625 110.4118 106.8708 108.7812 108.5159 110.4396 113.0053 109.113 106.4001 99.1706 107.4213 114.8689 111.2519 114.4797 109.1854 107.8822 108.6665 111.7407 107.0116 110.6095 110.7635 108.191 109.3131 110.591 107.4216 110.126 111.0995 121.3278 120.031 118.6135 120.7897 119.5202 119.6855 120.7365 119.4029 119.8564 120.0641 119.8032 120.1319 120.1323 119.7859 120.0803 119.6631 120.1772 120.1585 121.4961 119.6671 118.7985 120.6996 119.62 119.6771 120.5832 119.2852 120.1298 120.055 119.8136 120.1309 120.1738 119.7319 120.0934 119.6893 120.1496 120.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3 3 4 4 2 4 2 2 2 3 3 3 1 1 17 17 1 1 1 7 7 7 1 1 3 3 9 9 3 7 2 6 6 6 6 9 9 12 12 13 13 10 10 10 14 14 14 17 18 19 16 16 16 18 18 18 19 19 19 2 2 2 15 15 15 20 20 20 11 11 22 22 23 23 17 17 25 25 26 26 21 21 29 29 21 21 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 40 40 24 24 39 39 38 38 42 42 38 38 44 44 39 39 46 46 40 40 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 2 2 2 2 3 3 4 4 4 4 4 4 7 7 7 7 17 17 17 17 17 17 6 6 7 7 7 7 9 9 16 16 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 45 45 45 7 17 7 17 6 6 5 8 49 5 8 49 6 16 6 16 15 20 24 15 20 24 7 9 2 16 2 16 10 10 15 15 11 12 13 14 21 14 21 14 21 22 23 27 22 23 27 7 7 7 2 20 24 2 20 24 2 20 24 25 26 38 25 26 38 25 26 38 28 29 28 29 28 29 39 40 39 40 39 40 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 41 42 41 42 43 44 43 44 45 46 45 46 45 47 45 47 43 48 43 48 41 48 41 2.2183 168.3206 -175.1802 -9.078 -2.1173 175.4195 -49.3777 -177.7469 66.8465 133.7799 5.4108 -109.9958 -1.5413 174.6213 -171.4066 4.7561 177.3738 -66.8108 54.8625 -16.2552 99.5602 -138.7665 1.2657 -176.9279 0.1615 -174.162 177.4293 3.1058 -13.6134 169.228 10.5602 -175.3543 25.5197 147.13 -93.9691 -142.4608 91.2559 98.786 -27.4972 -24.363 -150.6462 -166.2949 -50.606 71.9121 66.9779 -177.3332 -54.8151 -20.7728 98.4743 -142.9306 22.1645 -90.6772 144.9548 -96.0038 151.1545 26.7866 141.4581 28.6164 -95.7515 -58.1943 58.492 -178.8822 -172.0264 -55.3401 67.2857 62.5151 179.2014 -58.1728 -101.4175 76.6423 138.3744 -43.5658 19.8939 -162.0463 -101.3154 76.4089 139.1561 -43.1195 20.2623 -162.0134 177.8651 -2.9246 -0.2214 178.9888 -177.8459 2.9012 0.2662 -178.9867 -0.036 179.6428 -179.2449 0.4339 -0.0538 -179.6247 179.1958 -0.3752 0.2521 179.8333 -179.4256 0.1556 -0.2078 -179.789 179.3619 -0.2193 177.591 -3.0652 -0.1526 179.1912 -177.5696 2.9224 0.2162 -179.2919 -0.0725 179.6763 -179.4159 0.3329 -0.0551 -179.716 179.4488 -0.2122 0.2357 179.8831 -179.5122 0.1351 -0.1726 -179.8199 179.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 0.10000e-02 0.10000e-05 F 528 A 500 A 500 871 528 104 104 2628.0941246845 49 49 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0453636501 0.000000 1.348089 0.000000 1.344813 2.105968 0.000000 1.596141 2.675652 2.629366 0.000000 2.347255 3.072385 3.506872 1.214317 0.000000 2.274451 2.186107 1.383288 3.815711 4.567006 0.000000 2.273247 1.383750 2.181504 3.834448 4.359532 1.355619 0.000000 2.313351 3.610229 2.813986 1.217471 2.040796 4.175340 4.550930 0.000000 3.459201 3.525885 2.259832 4.882338 5.714474 1.340099 2.550591 4.988696 0.000000 3.616257 4.160515 2.275955 4.719487 5.603189 2.215191 3.565042 4.475946 1.437192 0.000000 2.600948 3.553764 1.455112 3.365119 4.354233 2.323493 3.486371 2.987571 2.388676 1.548942 0.000000 4.539649 5.103289 3.206031 5.551602 6.520704 3.100685 4.444618 5.189929 2.065674 1.096349 2.218620 0.000000 4.042692 4.566084 2.803293 5.092715 5.805510 2.754750 3.993807 4.812030 2.074147 1.101909 2.198560 1.793591 0.000000 2.955427 4.080555 2.106107 3.324348 4.165724 3.160506 4.224146 2.662077 3.271905 2.199911 1.098176 2.831652 2.381025 0.000000 3.637064 2.289748 4.175083 4.808467 4.900620 3.575687 2.221154 5.853944 4.702660 5.775934 5.591685 6.658195 6.105611 6.216207 0.000000 3.460084 2.264139 3.517369 4.924327 5.297203 2.541451 1.337635 5.771488 3.459757 4.687642 4.789439 5.484705 5.073064 5.551824 1.435307 0.000000 2.605522 1.457509 3.552430 3.451167 3.504767 3.488880 2.325025 4.588434 4.798924 5.580460 4.987851 6.497017 5.977360 5.495444 1.548881 2.397812 0.000000 4.128544 2.853843 4.660058 5.245196 5.134384 4.070816 2.798984 6.275650 5.149491 6.167728 6.069911 7.117947 6.309727 6.568705 1.103426 2.073029 2.193232 0.000000 4.525881 3.199831 5.075158 5.613782 5.718623 4.418279 3.085971 6.696369 5.464386 6.627349 6.461694 7.432037 7.038828 7.158961 1.095672 2.063840 2.219462 1.791584 0.000000 2.973733 2.074546 3.935498 3.601909 3.811468 3.945324 2.889627 4.734999 5.204756 5.984415 5.276161 6.795333 6.541757 5.867668 2.203252 2.927672 1.103054 3.071777 2.429690 0.000000 3.285658 4.261220 2.464960 3.715328 4.885417 3.260310 4.288213 3.226184 3.264032 2.597659 1.535139 2.705828 3.491356 2.176827 6.283181 5.506596 5.550128 6.956732 6.995335 5.535111 0.000000 3.017655 4.113728 2.660270 3.026268 4.222082 3.702942 4.475315 2.512750 4.045652 3.507068 2.146261 3.771960 4.314766 2.530589 6.234255 5.687929 5.266733 6.939056 6.916881 5.138218 1.100874 0.000000 3.538287 4.220383 2.705336 4.232386 5.417904 3.082799 4.029649 4.006441 2.998502 2.763632 2.156829 2.739693 3.821959 3.073980 5.979466 5.095583 5.408968 6.759618 6.567670 5.282999 1.101358 1.770411 0.000000 3.279672 2.513748 4.444456 3.581515 3.106741 4.644005 3.593145 4.765107 5.973166 6.568830 5.836349 7.562555 6.802018 6.098061 2.584891 3.698613 1.524879 2.649144 3.167066 2.155806 6.498018 6.076276 6.554091 0.000000 3.058327 2.745655 4.362753 2.866615 2.229327 4.877899 4.047626 4.039024 6.206438 6.592183 5.633624 7.565666 6.850896 5.773116 3.505998 4.438778 2.140039 3.680048 4.103125 2.479250 6.183956 5.613033 6.370069 1.099116 0.000000 3.489326 2.766338 4.511538 3.899084 3.294302 4.655995 3.674173 4.974599 5.926102 6.475905 5.877089 7.528299 6.531503 6.030824 2.794014 3.798686 2.156151 2.446173 3.557519 3.066045 6.768184 6.454998 6.909653 1.101314 1.773635 0.000000 4.689257 5.726890 3.800919 4.922656 6.046237 4.536434 5.689656 4.156850 4.210618 3.199489 2.518731 2.862999 3.930017 2.737281 7.753000 6.905119 7.044192 8.389426 8.475527 7.036068 1.507593 2.157119 2.159418 7.939398 7.567672 8.156650 0.000000 5.761016 6.635168 4.726579 6.196543 7.341584 5.138033 6.351217 5.516147 4.493304 3.588499 3.463436 2.838646 4.346666 3.846015 8.464942 7.452588 7.943526 9.135889 9.117216 7.906118 2.534269 3.347717 2.658290 8.983312 8.713609 9.202087 1.398833 0.000000 5.230432 6.434939 4.520273 5.091584 6.095212 5.489570 6.604412 4.074449 5.283282 4.099523 3.227738 3.887011 4.570294 2.947201 8.607281 7.889606 7.744147 9.166120 9.395923 7.776979 2.519701 2.731594 3.415084 8.427283 7.911425 8.593933 1.400800 2.407439 0.000000 7.034369 7.968928 5.999784 7.349362 8.458662 6.442303 7.693396 6.537615 5.711039 4.685802 4.647249 3.841300 5.258836 4.815973 9.832036 8.804638 9.299372 10.470858 10.502394 9.275535 3.817117 4.525178 4.044621 10.289051 9.973462 10.471895 2.429126 1.395030 2.783953 0.000000 5.781059 6.461884 4.697248 6.441288 7.609147 4.831963 6.000281 5.944878 4.076736 3.479825 3.628538 2.641487 4.363844 4.269445 8.077930 6.974321 7.713739 8.796562 8.647911 7.640874 2.742897 3.646942 2.422650 8.888252 8.734176 9.139664 2.158972 1.093866 3.400590 2.157335 0.000000 6.603723 7.800267 5.835880 6.441435 7.398876 6.723956 7.901536 5.373006 6.349878 5.085999 4.471575 4.668758 5.443089 4.130114 9.952549 9.175584 9.126954 10.494762 10.743160 9.163207 3.805147 4.087567 4.576341 9.804172 9.277403 9.938437 2.428141 2.782653 1.392665 2.410847 3.876440 0.000000 4.791688 6.085889 4.315818 4.376719 5.283680 5.477148 6.467788 3.254650 5.514206 4.372326 3.213674 4.424170 4.753139 2.700692 8.339611 7.783797 7.339118 8.849716 9.162935 7.396953 2.715907 2.565999 3.751036 7.851139 7.238202 8.008201 2.159564 3.399582 1.093975 3.877851 4.304960 2.157132 0.000000 7.398294 8.483042 6.472271 7.456847 8.486286 7.137588 8.383412 6.480527 6.535255 5.335849 5.061825 4.652001 5.747632 4.934222 10.508459 9.586382 9.830508 11.092056 11.247850 9.840243 4.316074 4.823191 4.830320 10.660062 10.227493 10.805680 2.809048 2.415490 2.416071 1.393237 3.404459 1.395316 3.406423 0.000000 7.896369 8.737809 6.804941 8.320031 9.446550 7.082464 8.335341 7.563125 6.218643 5.311071 5.495617 4.341530 5.878797 5.755096 10.473004 9.363803 10.051520 11.129146 11.093792 10.009886 4.690103 5.456597 4.731459 11.121885 10.867506 11.308745 3.415141 2.157211 3.876110 1.092191 2.479610 3.403013 4.969978 2.159104 0.000000 7.202747 8.463008 6.546759 6.846096 7.696169 7.537190 8.677772 5.694789 7.242819 5.933870 5.230076 5.607452 6.172611 4.708646 10.676003 9.981395 9.766553 11.170931 11.499846 9.824671 4.673714 4.800978 5.530601 10.311149 9.705092 10.414742 3.414548 3.874774 2.154872 3.402298 4.968532 1.092155 2.479824 2.160396 4.307706 0.000000 8.469330 9.563190 7.538418 8.488768 9.490118 8.186775 9.449403 7.474275 7.529777 6.311599 6.114344 5.580609 6.644962 5.930298 11.587079 10.647186 10.917053 12.156419 12.330433 10.930973 5.408078 5.895198 5.903323 11.729180 11.281074 11.855862 3.901088 3.406408 3.406270 2.159463 4.306572 2.161135 4.308054 1.092043 2.490452 2.491357 0.000000 4.696877 3.821612 5.853004 4.907078 4.378428 5.924146 4.736544 6.113007 7.237933 7.958445 7.260955 8.922985 8.230232 7.576813 3.118158 4.487995 2.494681 3.122736 3.218984 2.716208 7.813511 7.343935 7.766674 1.509627 2.151483 2.165383 9.280980 10.289596 9.805191 11.620713 10.130489 11.191023 9.228378 12.033103 12.427373 11.703034 13.109588 0.000000 5.743014 4.738292 6.787358 6.104455 5.507734 6.674786 5.417170 7.287950 7.929757 8.746408 8.224289 9.738663 8.912052 8.534554 3.500104 4.919276 3.440303 3.131487 3.467939 3.839756 8.917368 8.542834 8.844582 2.537678 3.347224 2.670298 10.387328 11.350686 10.943172 12.687581 11.144656 12.321359 10.387209 13.135398 13.464232 12.843735 14.210419 1.398286 0.000000 5.266262 4.525460 6.480565 5.245645 4.807182 6.648393 5.507552 6.439573 7.961754 8.660430 7.825583 9.552633 9.065242 8.184487 3.992013 5.288703 3.194765 4.271231 3.849072 2.902622 8.127730 7.529299 8.025982 2.516939 2.715780 3.416702 9.584160 10.593729 10.100072 11.923468 10.431913 11.484165 9.513046 12.332095 12.729400 11.987391 13.406956 1.400892 2.409352 0.000000 7.023868 5.998457 8.081305 7.325372 6.726477 7.925332 6.627761 8.524708 9.165317 10.044599 9.522886 11.009945 10.251220 9.870641 4.570338 5.992411 4.618023 4.271670 4.253716 4.804574 10.130023 9.718493 9.993649 3.819261 4.521494 4.056475 11.615372 12.555763 12.196040 13.908891 12.308431 13.582142 11.640661 14.385994 14.666827 14.110633 15.466977 2.427596 1.395066 2.785515 0.000000 5.741047 4.716811 6.669191 6.242386 5.621257 6.473348 5.253133 7.371004 7.668104 8.480493 8.092590 9.504305 8.524220 8.357660 3.426583 4.741679 3.614576 2.736294 3.589473 4.275247 8.952440 8.679798 8.920758 2.748874 3.653396 2.438830 10.393177 11.336618 10.943075 12.652834 11.135966 12.298447 10.405221 13.096899 13.419350 12.818812 14.159549 2.159486 1.093781 3.402520 2.157208 0.000000 6.636574 5.828722 7.822330 6.623538 6.163144 7.900187 6.698971 7.808703 9.190142 9.966904 9.177643 10.842734 10.381995 9.566609 4.954625 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AuxInfo=1/0/N:34,45,30,32,41,43,28,29,39,40,21,24,10,15,27,38,11,17,6,7,1,4,49,3,2,9,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,20.3,21.3,22.4/rA:49nC3NNB4HC3C3HOCCHHHCOCHHHCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHI/rB:s1;s1;s1;s4;s3;s2s6;s4;s6;s9;s3s10;s10;s10;s11;;s7s15;s2s15;s15;s15;s17;s11;s21;s21;s17;s24;s24;s21;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s24;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s45;s4;/rC:-.1097,-.4223,.7486;.8963,-1.1514,.2253;-1.1876,-1.1951,.5266;-.1005,1.0279,1.4153;.7639,1.1471,2.2598;-.8857,-2.358,-.1591;.4554,-2.3278,-.3547;-1.2186,1.3117,1.8046;-1.9795,-3.0836,-.4292;-3.0265,-2.5286,.3841;-2.6306,-1.0551,.6513;-3.975,-2.6238,-.1574;-3.0849,-3.0978,1.3259;-2.8981,-.7494,1.6716;2.6635,-2.3553,-.5934;1.436,-2.9947,-.9736;2.2972,-.93,-.1105;3.126,-2.9326,.2254;3.3376,-2.3548,-1.4572;2.327,-.206,-.9423;-3.1762,-.0474,-.3701;-2.639,.9029,-.2275;-2.9338,-.4057,-1.3829;3.1573,-.4109,1.0367;2.7233,.5349,1.3903;3.1176,-1.1253,1.8739;-4.6622,.1548,-.2161;-5.5737,-.4658,-1.0766;-5.1576,.9451,.8291;-6.9479,-.3064,-.8969;-5.2029,-1.0728,-1.9077;-6.5288,1.1055,1.0118;-4.456,1.45,1.4997;-7.4285,.4777,.1497;-7.6451,-.7937,-1.5819;-6.898,1.7302,1.8281;-8.5038,.606,.2905;4.5784,-.1907,.5772;5.5907,-1.1107,.867;4.8902,.9342,-.1973;6.8878,-.9156,.3918;5.3652,-1.9868,1.4818;6.1841,1.1299,-.6737;4.1067,1.6654,-.4191;7.1865,.2041,-.3817;7.6687,-1.6407,.6314;6.4129,2.0142,-1.2724;8.2018,.3593,-.7529;.4266,2.4532,-.3208; 0.2894010 0.0748929 0.0624300 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1394.94752185379 -1394.94752185 1 1.199046672947e+03 -8.430532348843e+03 3.208489393008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572293384 LenY= 1572014072 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 14995 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.12D-14 1.00D-09 XBig12= 1.58D+02 3.50D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.12D-14 1.00D-09 XBig12= 1.31D+01 4.23D-01. 147 vectors produced by pass 2 Test12= 4.12D-14 1.00D-09 XBig12= 2.65D-01 8.74D-02. 147 vectors produced by pass 3 Test12= 4.12D-14 1.00D-09 XBig12= 3.85D-03 5.97D-03. 147 vectors produced by pass 4 Test12= 4.12D-14 1.00D-09 XBig12= 3.56D-05 4.49D-04. 147 vectors produced by pass 5 Test12= 4.12D-14 1.00D-09 XBig12= 2.14D-07 3.40D-05. 133 vectors produced by pass 6 Test12= 4.12D-14 1.00D-09 XBig12= 1.14D-09 2.11D-06. 41 vectors produced by pass 7 Test12= 4.12D-14 1.00D-09 XBig12= 5.56D-12 1.93D-07. 3 vectors produced by pass 8 Test12= 4.12D-14 1.00D-09 XBig12= 2.68D-14 1.63D-08. 2 vectors produced by pass 9 Test12= 4.12D-14 1.00D-09 XBig12= 1.70D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1061 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.705 -0.868 246.417 -16.614 -0.639 197.432 354.343 -0.023 296.790 -18.184 1.512 263.567 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT12563S Wed Jul 9 18:02:06 2025 -19.32462 -19.32354 -14.53455 -14.53293 -10.41183 -10.41030 -10.38874 -10.38674 -10.38629 -10.38190 -10.37628 -10.32264 -10.32096 -10.32026 -10.32007 -10.31461 -10.31407 -10.31342 -10.31225 -10.31224 -10.31220 -10.31138 -10.30965 -10.30913 -10.30730 -6.89739 -6.82784 -4.91540 -4.90696 -4.90667 -1.94963 -1.94710 -1.94683 -1.93963 -1.93963 -1.23813 -1.21722 -1.15075 -1.04999 -0.97210 -0.96600 -0.94821 -0.90541 -0.88287 -0.86506 -0.85607 -0.84914 -0.84578 -0.80918 -0.80047 -0.78530 -0.74252 -0.73515 -0.72246 -0.71239 -0.70661 -0.70348 -0.68579 -0.67908 -0.64605 -0.63742 -0.62249 -0.62180 -0.61079 -0.60715 -0.59923 -0.58527 -0.57364 -0.56443 -0.55607 -0.54942 -0.54631 -0.54222 -0.53663 -0.52967 -0.52595 -0.51890 -0.51631 -0.51310 -0.50396 -0.50159 -0.49370 -0.48172 -0.47081 -0.46706 -0.46134 -0.45312 -0.44944 -0.44161 -0.43755 -0.43209 -0.43021 -0.42729 -0.42446 -0.38972 -0.37532 -0.34982 -0.34353 -0.34022 -0.33562 -0.33292 -0.29741 -0.28665 -0.28513 0.03329 0.04770 0.04859 0.05172 0.05409 0.11477 0.11704 0.12839 0.13157 0.13869 0.14333 0.14821 0.14901 0.15509 0.16027 0.16348 0.17135 0.18052 0.19052 0.19142 0.19475 0.19679 0.20002 0.20440 0.21091 0.21507 0.21839 0.22337 0.22788 0.23397 0.23573 0.24075 0.25100 0.25160 0.25987 0.26221 0.26892 0.28517 0.30197 0.30401 0.31295 0.31650 0.32205 0.33290 0.34139 0.34727 0.36021 0.36249 0.36422 0.36964 0.37593 0.38146 0.38389 0.39368 0.39779 0.40764 0.41526 0.42909 0.43633 0.44359 0.44761 0.45432 0.46521 0.46947 0.47386 0.47856 0.48551 0.48796 0.49378 0.49636 0.50277 0.50600 0.51303 0.51488 0.52778 0.53134 0.53476 0.53883 0.54177 0.54865 0.54961 0.55262 0.56017 0.56116 0.56867 0.57051 0.57216 0.57729 0.58051 0.58859 0.58994 0.59213 0.59668 0.60738 0.61563 0.61638 0.62356 0.62758 0.63371 0.63972 0.64319 0.64762 0.65809 0.67128 0.67819 0.68196 0.68427 0.68779 0.69067 0.69977 0.70855 0.71193 0.71416 0.71620 0.71934 0.72434 0.72743 0.73227 0.73822 0.73929 0.74323 0.75221 0.75371 0.75795 0.76133 0.76207 0.76691 0.77440 0.77987 0.78719 0.78990 0.79556 0.80154 0.80549 0.80901 0.81482 0.81657 0.81998 0.82314 0.83126 0.83740 0.84053 0.84301 0.84690 0.85398 0.86506 0.87220 0.88079 0.88371 0.89171 0.89712 0.90422 0.92396 0.92705 0.94080 0.94434 0.96721 0.98154 0.99307 1.00114 1.00221 1.01742 1.02534 1.03182 1.04585 1.05213 1.06829 1.07981 1.09512 1.10402 1.13195 1.14120 1.14440 1.14949 1.16121 1.17760 1.18777 1.19971 1.21804 1.23301 1.24482 1.25309 1.27483 1.27826 1.28592 1.29663 1.30746 1.31853 1.32345 1.32677 1.33608 1.34124 1.34781 1.35063 1.36043 1.36514 1.37184 1.38221 1.38322 1.38594 1.39651 1.40585 1.44282 1.44859 1.47314 1.47793 1.49538 1.51498 1.52411 1.54136 1.55796 1.57860 1.59298 1.59938 1.60535 1.61951 1.63593 1.65130 1.68948 1.69380 1.70894 1.71846 1.72881 1.73225 1.73611 1.74049 1.76015 1.76363 1.77280 1.77688 1.78310 1.79100 1.79821 1.80447 1.80802 1.80921 1.81782 1.81981 1.82555 1.82648 1.82909 1.83368 1.83601 1.83785 1.84178 1.84519 1.85295 1.86208 1.86657 1.87438 1.87713 1.88362 1.88578 1.89723 1.90151 1.91102 1.91637 1.92495 1.93212 1.93552 1.94241 1.94606 1.95576 1.96050 1.97227 1.98498 1.99134 1.99462 1.99740 2.01286 2.01800 2.02521 2.02748 2.03380 2.04190 2.04356 2.05546 2.05936 2.06494 2.07109 2.07506 2.07675 2.09473 2.10255 2.10713 2.13442 2.13860 2.14647 2.16070 2.17079 2.18803 2.19128 2.19791 2.20218 2.20747 2.20913 2.22059 2.22473 2.23485 2.23931 2.24325 2.25435 2.26161 2.27426 2.31448 2.32786 2.34136 2.35152 2.36309 2.36407 2.37792 2.38029 2.38415 2.39119 2.39313 2.39603 2.41055 2.42072 2.42559 2.43619 2.44568 2.45763 2.46744 2.47604 2.48689 2.52635 2.53342 2.54172 2.56623 2.58092 2.59951 2.61314 2.63265 2.65803 2.66414 2.67143 2.67411 2.68769 2.69318 2.69952 2.71173 2.72044 2.72373 2.73583 2.76437 2.77106 2.77640 2.79323 2.80712 2.80896 2.81038 2.81471 2.83551 2.86613 2.88237 2.90369 2.91694 2.94292 2.94584 2.95431 2.96013 2.96541 2.96822 2.97850 2.98357 2.98398 2.99997 3.02568 3.04360 3.06858 3.07311 3.09732 3.11944 3.13239 3.15085 3.16563 3.17604 3.19163 3.20765 3.21295 3.23381 3.26263 3.31750 3.33343 3.33548 3.37516 3.46700 3.58709 3.59608 3.71319 3.71706 3.86142 18.92385 19.03046 19.14940 56.74330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C N N B H C C H O C C H H H C O C H H H C H H C H H C C C C H C H C H H H C C C C H C H C H H H I 0.280540 -0.289267 -0.291912 -0.196825 -0.026676 0.223515 0.227069 -0.061219 -0.337043 0.254694 -0.051815 0.058737 0.059488 0.070887 0.270111 -0.333414 -0.032054 0.043455 0.072180 0.076070 0.137729 0.082820 0.032415 0.113256 0.083198 0.025178 -0.084362 -0.042206 -0.036435 -0.015357 0.015660 -0.011998 0.029044 -0.017566 0.024651 0.027500 0.026649 -0.085954 -0.044242 -0.029553 -0.015351 0.007743 -0.012871 0.030795 -0.017835 0.022900 0.028244 0.025626 -0.316199 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 9 10 11 15 16 17 21 24 27 28 29 30 32 34 38 39 40 41 43 45 49 C N N B C C O C C C O C C C C C C C C C C C C C C C I 0.280540 -0.289267 -0.291912 -0.284719 0.223515 0.227069 -0.337043 0.372920 0.019072 0.385745 -0.333414 0.044016 0.252964 0.221631 -0.084362 -0.026546 -0.007391 0.009294 0.015502 0.009082 -0.085954 -0.036499 0.001242 0.007550 0.015373 0.007791 -0.316199 -0.00000 -3.54890830e-01 -2.20620678e+00 1.34287887e-01 3.85705399e+02 -8.67611782e-01 2.46416527e+02 -1.66143879e+01 -6.38757571e-01 1.97431595e+02 -1.3658 -0.6461 -0.0006 0.0007 0.0010 5.1538 15.8904 18.1974 24.1972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8834 18.1912 24.1835 30.4560 35.3378 49.8202 56.1114 68.2067 86.2316 97.4054 109.5983 128.2473 166.4196 184.6513 222.5401 231.4817 246.8741 269.8599 294.8802 342.2242 359.7153 372.6356 381.8078 407.1414 423.0412 423.3997 435.4929 472.2610 519.6239 521.6330 543.9858 565.3480 580.3313 623.5282 636.7046 637.7684 643.3711 650.5450 663.6523 717.1982 729.9562 731.2036 736.4507 762.8244 776.7366 784.5787 800.2651 851.4671 854.8437 871.7779 879.1095 880.3046 894.4038 916.6696 932.4006 943.1307 956.7886 959.6983 981.3700 1006.9703 1017.0263 1019.1211 1020.7380 1021.4041 1027.2423 1039.9930 1041.4936 1050.6002 1058.5276 1063.2741 1063.5461 1064.6429 1093.2076 1107.5109 1116.8163 1129.1511 1142.2800 1178.4407 1178.5357 1179.9665 1201.1192 1201.9670 1205.5538 1209.1353 1228.5275 1239.6388 1241.1565 1253.7075 1263.1186 1283.1265 1290.2744 1320.2827 1339.9200 1342.7835 1351.0872 1353.8954 1373.0352 1373.6541 1382.1712 1393.1796 1401.1364 1418.5591 1425.7354 1468.6074 1471.8492 1488.0315 1497.8889 1499.5715 1500.1178 1508.9057 1546.8822 1547.3378 1552.9598 1569.2114 1676.1291 1676.4327 1701.3329 1701.5568 1854.2501 2511.9595 2582.2526 3064.7470 3074.8775 3077.4443 3077.9490 3087.9424 3133.8829 3143.9607 3154.2127 3182.6954 3185.5015 3188.8950 3189.8322 3190.6847 3191.7975 3207.2089 3207.5762 3216.7803 3217.7988 3228.0502 3228.1307 6.4757 6.0850 10.6146 4.4684 3.9653 4.5701 5.5024 7.1763 3.9050 5.2250 4.3181 3.2805 5.0227 5.5396 3.4149 4.4069 3.6126 4.5757 4.5071 5.2389 3.0161 2.7024 3.6006 2.9762 2.8793 2.8609 2.5254 5.2003 3.3532 2.9047 4.7221 5.5356 4.4240 4.9731 6.2554 6.2539 3.2407 6.1981 4.8437 2.4471 1.7384 1.6437 4.7941 2.0428 1.9243 2.4264 2.9073 3.6662 3.2866 2.5205 1.2511 1.2904 1.6529 1.7773 2.1889 2.1649 1.4749 1.4741 2.2131 1.7108 1.3774 1.3890 5.4653 5.7465 2.4983 1.3572 1.3399 2.8088 1.9801 2.1313 2.0687 2.0655 4.0421 1.8343 1.5330 1.7399 2.2377 1.1099 1.1017 1.2032 1.1376 1.1356 1.2965 1.2998 2.3657 2.0499 2.0522 1.5036 1.3075 2.2254 1.7439 1.5983 1.4416 1.5199 1.3462 1.3369 4.8180 4.7491 1.4889 1.6527 1.6238 2.7969 2.6363 1.1414 1.1343 1.8862 1.2487 2.4010 1.9279 1.7528 2.6234 2.5935 8.4861 10.6893 6.1770 6.1860 6.3048 6.2747 11.7088 1.0594 1.1193 1.0703 1.0627 1.0678 1.0711 1.0788 1.0972 1.0985 1.1042 1.1052 1.1028 1.0912 1.0896 1.0903 1.0906 1.0903 1.0907 1.0960 1.0958 1.1008 1.1008 0.0010 0.0012 0.0037 0.0024 0.0029 0.0067 0.0102 0.0197 0.0171 0.0292 0.0306 0.0318 0.0820 0.1113 0.0996 0.1391 0.1297 0.1963 0.2309 0.3615 0.2299 0.2211 0.3093 0.2907 0.3036 0.3022 0.2822 0.6834 0.5334 0.4657 0.8233 1.0424 0.8778 1.1392 1.4941 1.4987 0.7903 1.5455 1.2569 0.7416 0.5457 0.5178 1.5320 0.7004 0.6840 0.8800 1.0970 1.5661 1.4150 1.1286 0.5697 0.5892 0.7791 0.8799 1.1212 1.1346 0.7955 0.7999 1.2558 1.0221 0.8394 0.8499 3.3550 3.5322 1.5532 0.8649 0.8563 1.8266 1.3072 1.4197 1.3787 1.3794 2.8462 1.3256 1.1266 1.3070 1.7203 0.9081 0.9016 0.9870 0.9670 0.9666 1.1102 1.1196 2.1037 1.8559 1.8626 1.3925 1.2291 2.1587 1.7105 1.6416 1.5250 1.6147 1.4479 1.4439 5.3515 5.2798 1.6759 1.8900 1.8782 3.3161 3.1573 1.4505 1.4477 2.4607 1.6507 3.1811 2.5561 2.3513 3.6985 3.6585 12.0581 15.5083 10.2246 10.2432 10.7523 10.7037 23.7192 3.9384 4.3975 5.9233 5.9200 5.9585 5.9789 6.0608 6.3489 6.3974 6.4726 6.5958 6.5935 6.5376 6.5323 6.5401 6.5464 6.6080 6.6119 6.6822 6.6850 6.7584 6.7586 0.3614 0.1402 1.5223 0.1459 0.1402 0.0853 0.1550 0.5811 0.2641 0.3936 0.3282 2.4570 6.0089 0.3278 11.4868 1.9683 4.9781 1.3145 3.1801 3.4241 1.2123 0.7828 0.5429 1.9672 0.0354 0.0376 2.7024 8.6265 13.7197 8.1856 5.0909 9.6197 1.5026 3.7604 0.4552 0.0482 3.9215 1.4934 14.6811 3.4562 33.9635 33.0562 10.6945 23.8488 9.1600 13.5569 0.8455 2.0079 4.9758 7.2940 0.0274 0.3000 3.3422 1.3197 23.1835 21.7991 7.2637 4.0620 38.1523 67.5135 0.2184 0.1356 1.0827 1.9677 102.5927 3.9589 0.3081 43.4391 10.2132 5.7726 4.3323 28.3355 17.4819 16.4171 6.2687 5.3641 6.4173 0.7471 0.0058 6.2114 0.7919 0.2202 2.0581 1.0381 14.9494 3.4499 4.3106 30.8300 4.4827 208.1666 3.0498 31.3070 1.1532 5.0310 4.0548 3.3552 0.7078 2.0146 1.5954 1.6021 5.6071 26.5979 6.2447 7.2138 3.6220 4.2192 5.3077 6.8052 3.8138 10.1128 53.5011 25.3803 417.2726 65.0668 1.7410 1.6211 7.9606 3.9360 149.3017 125.9191 178.2109 39.0165 5.5360 30.0028 4.7458 7.0579 0.2277 9.9792 2.8434 4.9498 5.5237 0.8514 6.9582 6.7151 2.2657 1.8547 1.6043 13.0057 12.4530 16.0614 9.8068 0.00 0.04 -0.07 0.01 0.06 -0.07 0.01 0.03 -0.07 -0.01 0.04 -0.06 -0.01 0.05 -0.06 0.02 0.04 -0.07 0.02 0.05 -0.07 -0.01 0.03 -0.05 0.03 0.02 -0.06 0.03 -0.00 -0.04 0.01 0.00 -0.03 0.03 -0.02 -0.03 0.06 -0.01 -0.04 0.03 -0.02 -0.02 0.02 0.06 -0.05 0.03 0.06 -0.07 0.01 0.06 -0.04 0.02 0.06 -0.04 0.04 0.07 -0.04 0.03 0.07 -0.04 -0.04 0.00 -0.01 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chk=B2_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 14 14 11 1 12 12 1 16 12 12 1 1 1 12 16 12 1 1 1 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 12.0000000 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 2 2 3 1 0 0 1 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 3.6000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B2_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1325 A 1164 A 1164 1809 1325 104 104 2628.0941246845 49 49 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0453636501 0.000000 1.348089 0.000000 1.344813 2.105968 0.000000 1.596141 2.675652 2.629366 0.000000 2.347255 3.072385 3.506872 1.214317 0.000000 2.274451 2.186107 1.383288 3.815711 4.567006 0.000000 2.273247 1.383750 2.181504 3.834448 4.359532 1.355619 0.000000 2.313351 3.610229 2.813986 1.217471 2.040796 4.175340 4.550930 0.000000 3.459201 3.525885 2.259832 4.882338 5.714474 1.340099 2.550591 4.988696 0.000000 3.616257 4.160515 2.275955 4.719487 5.603189 2.215191 3.565042 4.475946 1.437192 0.000000 2.600948 3.553764 1.455112 3.365119 4.354233 2.323493 3.486371 2.987571 2.388676 1.548942 0.000000 4.539649 5.103289 3.206031 5.551602 6.520704 3.100685 4.444618 5.189929 2.065674 1.096349 2.218620 0.000000 4.042692 4.566084 2.803293 5.092715 5.805510 2.754750 3.993807 4.812030 2.074147 1.101909 2.198560 1.793591 0.000000 2.955427 4.080555 2.106107 3.324348 4.165724 3.160506 4.224146 2.662077 3.271905 2.199911 1.098176 2.831652 2.381025 0.000000 3.637064 2.289748 4.175083 4.808467 4.900620 3.575687 2.221154 5.853944 4.702660 5.775934 5.591685 6.658195 6.105611 6.216207 0.000000 3.460084 2.264139 3.517369 4.924327 5.297203 2.541451 1.337635 5.771488 3.459757 4.687642 4.789439 5.484705 5.073064 5.551824 1.435307 0.000000 2.605522 1.457509 3.552430 3.451167 3.504767 3.488880 2.325025 4.588434 4.798924 5.580460 4.987851 6.497017 5.977360 5.495444 1.548881 2.397812 0.000000 4.128544 2.853843 4.660058 5.245196 5.134384 4.070816 2.798984 6.275650 5.149491 6.167728 6.069911 7.117947 6.309727 6.568705 1.103426 2.073029 2.193232 0.000000 4.525881 3.199831 5.075158 5.613782 5.718623 4.418279 3.085971 6.696369 5.464386 6.627349 6.461694 7.432037 7.038828 7.158961 1.095672 2.063840 2.219462 1.791584 0.000000 2.973733 2.074546 3.935498 3.601909 3.811468 3.945324 2.889627 4.734999 5.204756 5.984415 5.276161 6.795333 6.541757 5.867668 2.203252 2.927672 1.103054 3.071777 2.429690 0.000000 3.285658 4.261220 2.464960 3.715328 4.885417 3.260310 4.288213 3.226184 3.264032 2.597659 1.535139 2.705828 3.491356 2.176827 6.283181 5.506596 5.550128 6.956732 6.995335 5.535111 0.000000 3.017655 4.113728 2.660270 3.026268 4.222082 3.702942 4.475315 2.512750 4.045652 3.507068 2.146261 3.771960 4.314766 2.530589 6.234255 5.687929 5.266733 6.939056 6.916881 5.138218 1.100874 0.000000 3.538287 4.220383 2.705336 4.232386 5.417904 3.082799 4.029649 4.006441 2.998502 2.763632 2.156829 2.739693 3.821959 3.073980 5.979466 5.095583 5.408968 6.759618 6.567670 5.282999 1.101358 1.770411 0.000000 3.279672 2.513748 4.444456 3.581515 3.106741 4.644005 3.593145 4.765107 5.973166 6.568830 5.836349 7.562555 6.802018 6.098061 2.584891 3.698613 1.524879 2.649144 3.167066 2.155806 6.498018 6.076276 6.554091 0.000000 3.058327 2.745655 4.362753 2.866615 2.229327 4.877899 4.047626 4.039024 6.206438 6.592183 5.633624 7.565666 6.850896 5.773116 3.505998 4.438778 2.140039 3.680048 4.103125 2.479250 6.183956 5.613033 6.370069 1.099116 0.000000 3.489326 2.766338 4.511538 3.899084 3.294302 4.655995 3.674173 4.974599 5.926102 6.475905 5.877089 7.528299 6.531503 6.030824 2.794014 3.798686 2.156151 2.446173 3.557519 3.066045 6.768184 6.454998 6.909653 1.101314 1.773635 0.000000 4.689257 5.726890 3.800919 4.922656 6.046237 4.536434 5.689656 4.156850 4.210618 3.199489 2.518731 2.862999 3.930017 2.737281 7.753000 6.905119 7.044192 8.389426 8.475527 7.036068 1.507593 2.157119 2.159418 7.939398 7.567672 8.156650 0.000000 5.761016 6.635168 4.726579 6.196543 7.341584 5.138033 6.351217 5.516147 4.493304 3.588499 3.463436 2.838646 4.346666 3.846015 8.464942 7.452588 7.943526 9.135889 9.117216 7.906118 2.534269 3.347717 2.658290 8.983312 8.713609 9.202087 1.398833 0.000000 5.230432 6.434939 4.520273 5.091584 6.095212 5.489570 6.604412 4.074449 5.283282 4.099523 3.227738 3.887011 4.570294 2.947201 8.607281 7.889606 7.744147 9.166120 9.395923 7.776979 2.519701 2.731594 3.415084 8.427283 7.911425 8.593933 1.400800 2.407439 0.000000 7.034369 7.968928 5.999784 7.349362 8.458662 6.442303 7.693396 6.537615 5.711039 4.685802 4.647249 3.841300 5.258836 4.815973 9.832036 8.804638 9.299372 10.470858 10.502394 9.275535 3.817117 4.525178 4.044621 10.289051 9.973462 10.471895 2.429126 1.395030 2.783953 0.000000 5.781059 6.461884 4.697248 6.441288 7.609147 4.831963 6.000281 5.944878 4.076736 3.479825 3.628538 2.641487 4.363844 4.269445 8.077930 6.974321 7.713739 8.796562 8.647911 7.640874 2.742897 3.646942 2.422650 8.888252 8.734176 9.139664 2.158972 1.093866 3.400590 2.157335 0.000000 6.603723 7.800267 5.835880 6.441435 7.398876 6.723956 7.901536 5.373006 6.349878 5.085999 4.471575 4.668758 5.443089 4.130114 9.952549 9.175584 9.126954 10.494762 10.743160 9.163207 3.805147 4.087567 4.576341 9.804172 9.277403 9.938437 2.428141 2.782653 1.392665 2.410847 3.876440 0.000000 4.791688 6.085889 4.315818 4.376719 5.283680 5.477148 6.467788 3.254650 5.514206 4.372326 3.213674 4.424170 4.753139 2.700692 8.339611 7.783797 7.339118 8.849716 9.162935 7.396953 2.715907 2.565999 3.751036 7.851139 7.238202 8.008201 2.159564 3.399582 1.093975 3.877851 4.304960 2.157132 0.000000 7.398294 8.483042 6.472271 7.456847 8.486286 7.137588 8.383412 6.480527 6.535255 5.335849 5.061825 4.652001 5.747632 4.934222 10.508459 9.586382 9.830508 11.092056 11.247850 9.840243 4.316074 4.823191 4.830320 10.660062 10.227493 10.805680 2.809048 2.415490 2.416071 1.393237 3.404459 1.395316 3.406423 0.000000 7.896369 8.737809 6.804941 8.320031 9.446550 7.082464 8.335341 7.563125 6.218643 5.311071 5.495617 4.341530 5.878797 5.755096 10.473004 9.363803 10.051520 11.129146 11.093792 10.009886 4.690103 5.456597 4.731459 11.121885 10.867506 11.308745 3.415141 2.157211 3.876110 1.092191 2.479610 3.403013 4.969978 2.159104 0.000000 7.202747 8.463008 6.546759 6.846096 7.696169 7.537190 8.677772 5.694789 7.242819 5.933870 5.230076 5.607452 6.172611 4.708646 10.676003 9.981395 9.766553 11.170931 11.499846 9.824671 4.673714 4.800978 5.530601 10.311149 9.705092 10.414742 3.414548 3.874774 2.154872 3.402298 4.968532 1.092155 2.479824 2.160396 4.307706 0.000000 8.469330 9.563190 7.538418 8.488768 9.490118 8.186775 9.449403 7.474275 7.529777 6.311599 6.114344 5.580609 6.644962 5.930298 11.587079 10.647186 10.917053 12.156419 12.330433 10.930973 5.408078 5.895198 5.903323 11.729180 11.281074 11.855862 3.901088 3.406408 3.406270 2.159463 4.306572 2.161135 4.308054 1.092043 2.490452 2.491357 0.000000 4.696877 3.821612 5.853004 4.907078 4.378428 5.924146 4.736544 6.113007 7.237933 7.958445 7.260955 8.922985 8.230232 7.576813 3.118158 4.487995 2.494681 3.122736 3.218984 2.716208 7.813511 7.343935 7.766674 1.509627 2.151483 2.165383 9.280980 10.289596 9.805191 11.620713 10.130489 11.191023 9.228378 12.033103 12.427373 11.703034 13.109588 0.000000 5.743014 4.738292 6.787358 6.104455 5.507734 6.674786 5.417170 7.287950 7.929757 8.746408 8.224289 9.738663 8.912052 8.534554 3.500104 4.919276 3.440303 3.131487 3.467939 3.839756 8.917368 8.542834 8.844582 2.537678 3.347224 2.670298 10.387328 11.350686 10.943172 12.687581 11.144656 12.321359 10.387209 13.135398 13.464232 12.843735 14.210419 1.398286 0.000000 5.266262 4.525460 6.480565 5.245645 4.807182 6.648393 5.507552 6.439573 7.961754 8.660430 7.825583 9.552633 9.065242 8.184487 3.992013 5.288703 3.194765 4.271231 3.849072 2.902622 8.127730 7.529299 8.025982 2.516939 2.715780 3.416702 9.584160 10.593729 10.100072 11.923468 10.431913 11.484165 9.513046 12.332095 12.729400 11.987391 13.406956 1.400892 2.409352 0.000000 7.023868 5.998457 8.081305 7.325372 6.726477 7.925332 6.627761 8.524708 9.165317 10.044599 9.522886 11.009945 10.251220 9.870641 4.570338 5.992411 4.618023 4.271670 4.253716 4.804574 10.130023 9.718493 9.993649 3.819261 4.521494 4.056475 11.615372 12.555763 12.196040 13.908891 12.308431 13.582142 11.640661 14.385994 14.666827 14.110633 15.466977 2.427596 1.395066 2.785515 0.000000 5.741047 4.716811 6.669191 6.242386 5.621257 6.473348 5.253133 7.371004 7.668104 8.480493 8.092590 9.504305 8.524220 8.357660 3.426583 4.741679 3.614576 2.736294 3.589473 4.275247 8.952440 8.679798 8.920758 2.748874 3.653396 2.438830 10.393177 11.336618 10.943075 12.652834 11.135966 12.298447 10.405221 13.096899 13.419350 12.818812 14.159549 2.159486 1.093781 3.402520 2.157208 0.000000 6.636574 5.828722 7.822330 6.623538 6.163144 7.900187 6.698971 7.808703 9.190142 9.966904 9.177643 10.842734 10.381995 9.566609 4.954625 6.296608 4.434951 5.163799 4.567269 4.090787 9.438948 8.837290 9.273524 3.802775 4.073265 4.580411 10.899680 11.872487 11.442322 13.212229 11.663614 12.824246 10.864580 13.653148 13.991925 13.332714 14.728917 2.426358 2.783183 1.392649 2.411339 3.876910 0.000000 4.847609 4.319264 6.091476 4.633781 4.315004 6.417075 5.411245 5.781754 7.719740 8.313632 7.344208 9.153077 8.800609 7.698676 4.275438 5.399647 3.178904 4.745403 4.222657 2.634991 7.481685 6.791275 7.401794 2.707725 2.542778 3.744934 8.900314 9.933981 9.375641 11.239175 9.817413 10.745918 8.777687 11.610120 12.062486 11.231937 12.674798 2.158775 3.400475 1.094460 3.879937 4.305350 2.160438 0.000000 7.409758 6.463226 8.538662 7.550450 7.008345 8.472008 7.191639 8.755208 9.737952 10.599989 9.951296 11.516375 10.923357 10.335671 5.201284 6.606922 5.026483 5.166791 4.745422 4.908927 10.365771 9.851520 10.188013 4.315632 4.813537 4.838576 11.849983 12.796704 12.425455 14.153017 12.548215 13.815425 11.859224 14.627297 14.913566 14.338271 15.709916 2.806774 2.415501 2.416641 1.393341 3.404382 1.395408 3.409179 0.000000 7.874056 6.802192 8.868057 8.252068 7.622282 8.620701 7.312716 9.438091 9.812951 10.734768 10.315872 11.711654 10.873975 10.655233 5.202154 6.576889 5.468867 4.740234 4.861115 5.750487 11.006920 10.651520 10.862547 4.693496 5.455849 4.745740 12.489680 13.403661 13.085780 14.756676 13.131920 14.465669 12.542510 15.252723 15.496081 14.999411 16.331384 3.414023 2.157403 3.877739 1.092250 2.479662 3.403462 4.972140 2.159237 0.000000 7.250176 6.534329 8.444176 7.114883 6.718601 8.580532 7.428830 8.258448 9.855540 10.605829 9.741993 11.430805 11.094649 10.148924 5.797594 7.067406 5.192068 6.125226 5.346022 4.661911 9.849633 9.179514 9.655562 4.670333 4.784520 5.533108 11.279686 12.242083 11.808285 13.566049 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3.764678 7.124488 8.373398 6.077335 8.063783 0.000000 C21H22BIN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.9523699999998 AuxInfo=1/0/N:34,45,30,32,41,43,28,29,39,40,21,24,10,15,27,38,11,17,6,7,1,4,49,3,2,9,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,20.3,21.3,22.4/rA:49nC3NNB4HC3C3HOCCHHHCOCHHHCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHI/rB:s1;s1;s1;s4;s3;s2s6;s4;s6;s9;s3s10;s10;s10;s11;;s7s15;s2s15;s15;s15;s17;s11;s21;s21;s17;s24;s24;s21;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s24;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s45;s4;/rC:-.1097,-.4223,.7486;.8963,-1.1514,.2253;-1.1876,-1.1951,.5266;-.1005,1.0279,1.4153;.7639,1.1471,2.2598;-.8857,-2.358,-.1591;.4554,-2.3278,-.3547;-1.2186,1.3117,1.8046;-1.9795,-3.0836,-.4292;-3.0265,-2.5286,.3841;-2.6306,-1.0551,.6513;-3.975,-2.6238,-.1574;-3.0849,-3.0978,1.3259;-2.8981,-.7494,1.6716;2.6635,-2.3553,-.5934;1.436,-2.9947,-.9736;2.2972,-.93,-.1105;3.126,-2.9326,.2254;3.3376,-2.3548,-1.4572;2.327,-.206,-.9423;-3.1762,-.0474,-.3701;-2.639,.9029,-.2275;-2.9338,-.4057,-1.3829;3.1573,-.4109,1.0367;2.7233,.5349,1.3903;3.1176,-1.1253,1.8739;-4.6622,.1548,-.2161;-5.5737,-.4658,-1.0766;-5.1576,.9451,.8291;-6.9479,-.3064,-.8969;-5.2029,-1.0728,-1.9077;-6.5288,1.1055,1.0118;-4.456,1.45,1.4997;-7.4285,.4777,.1497;-7.6451,-.7937,-1.5819;-6.898,1.7302,1.8281;-8.5038,.606,.2905;4.5784,-.1907,.5772;5.5907,-1.1107,.867;4.8902,.9342,-.1973;6.8878,-.9156,.3918;5.3652,-1.9868,1.4818;6.1841,1.1299,-.6737;4.1067,1.6654,-.4191;7.1865,.2041,-.3817;7.6687,-1.6407,.6314;6.4129,2.0142,-1.2724;8.2018,.3593,-.7529;.4266,2.4532,-.3208; 0.2894010 0.0748929 0.0624300 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1260 1254 1259 1260 1260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1395.57079377690 -1395.84586885050 -0.275075073602 -1396.12983904725 -0.283970196750 -1396.13020390769 -0.000364860437 -1396.13026272112 -0.000058813434 -1396.13027502487 -0.000012303744 -1396.13027558026 -0.000000555391 -1396.13027568173 -0.000000101470 -1396.13027569190 -0.000000010175 -1396.13027569329 -0.000000001387 -1396.13027569357 -0.000000000285 -1396.13027569357 0.000000000010 -1396.13027569 12 1.205915338179e+03 -8.439932956179e+03 3.209838581272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569324490 LenY= 1567567540 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 N N B H C C H O C C H H H C O C H H H C H H C H H C C C C H C H C H H H C C C C H C H C H H H I 0.124553 -0.017339 -0.033638 -0.247626 0.001935 0.139789 0.145941 -0.027927 -0.291302 0.068674 0.005324 0.098762 0.087082 0.125990 0.068728 -0.293270 -0.011550 0.075190 0.104490 0.105761 -0.126874 0.124350 0.103344 -0.108497 0.124205 0.089752 0.057834 -0.208461 -0.200675 -0.108990 0.122151 -0.111549 0.129148 -0.124955 0.121770 0.123798 0.122425 0.070904 -0.189697 -0.184807 -0.115627 0.108268 -0.123837 0.127924 -0.123011 0.119968 0.124684 0.121730 -0.294842 -0.00000 -0.8928 -5.6889 0.3796 5.7711 -142.6463 -190.8901 -181.8049 -1.9061 -5.1248 -5.1373 29.1341 -19.1097 -10.0245 -1.9061 -5.1248 -5.1373 -12.8789 77.7823 -36.0722 19.8977 -3.2110 -24.0973 -10.0802 22.3171 7.1523 -34.2857 -15716.7092 -3333.5901 -808.9844 -56.1420 -194.8733 58.4664 -106.9627 -21.0702 -40.7004 -3399.2513 -3094.9241 -650.9555 3.3728 -45.0704 23.1968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2025-07-09T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1396.1302757 RMSD=5.504e-09 Dipole=-0.1549914,-1.1962505,1.923592 Quadrupole=12.2428831,3.2435596,-15.4864427,-13.0124049,-4.0923397,2.8659982 PG=C01 [X(C21H22B1I1N2O2)] 0 -0.561934506 -0.1647129952 -1.2835007026 0 -1.3186904533 0.4387608006 -0.3451602592 0 0.3420223786 -0.8397285294 -0.5515594935 0 -0.6270572183 -0.0847431343 -2.8763063417 0 -1.7493077369 -0.259134622 -3.306082475 0 0.1961882371 -0.6349402479 0.8086906706 0 -0.8714617611 0.1899604843 0.9404716864 0 0.2117762187 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