Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 57 57 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 450.31629999999967 -1 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;2;3;4;5;6;7;8;1;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7875,.4253,2.0136;6.5164,1.9121,-.6682;6.7291,-1.1486,-2.6241;3.4423,2.8146,-1.399;2.803,3.1755,.767;-2.4732,.9804,1.1144;-9.6239,.0052,-1.3628;-8.6346,-2.0371,-1.2341;4.622,.5074,-.6671;-.9975,-1.4519,-.127;-3.9362,-.7403,.4542;4.8013,-.9219,-.3398;6.3316,-.613,-.3201;3.8527,-1.1508,.8559;5.9377,.8505,-.6139;3.0989,.1655,.9345;3.611,1.0516,.0695;7.2943,-1.2122,-1.3139;4.5543,-1.5483,2.1441;.6385,-.8487,1.431;7.603,-2.6677,-.9783;-.6856,-.8571,2.1886;.2205,-.6357,-.0122;3.2367,2.45,-.1141;-1.7188,-1.2679,1.1408;-2.7394,-.1989,.9062;-5.1255,-.047,.1263;-6.2289,-.7616,-.3096;-5.161,1.3321,.2493;-7.4011,-.0775,-.6319;-6.333,2.0161,-.0731;-7.4532,1.3113,-.5137;-8.5689,-.8115,-1.0926;6.5865,-2.0385,-2.9546;-1.5645,-1.0526,-.8613;-.7128,-2.4196,-.1784;-3.9423,-1.7452,.3532;4.5572,-1.8375,-.8785;6.9426,-.9659,.5107;3.1863,-2.004,.7287;8.2081,-.6181,-1.3283;4.5935,-2.6352,2.216;5.5679,-1.1474,2.1444;4.0047,-1.1474,2.9958;1.0434,-1.8582,1.5013;7.6296,-2.7932,.1041;6.8294,-3.3097,-1.3996;8.5706,-2.9404,-1.3996;-.6365,-1.6472,2.9379;-.9041,.1673,2.4903;.9767,-1.0764,-.6619;-.0671,.4078,-.1405;-2.2326,-2.175,1.459;-6.1755,-1.8467,-.3977;-4.2791,1.8715,.5949;-6.3735,3.1014,.0193;-8.3692,1.8457,-.7656; g16 Output=mol.log NProcShared=16 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 27 27 28 28 29 29 30 30 31 31 32 16 20 15 18 34 24 24 26 33 33 12 15 17 23 25 35 36 26 27 37 13 14 38 15 18 39 16 19 40 17 24 21 41 42 43 44 22 23 45 46 47 48 25 49 50 51 52 26 53 28 29 30 54 31 55 32 33 32 56 57 1.7181 1.8118 1.2103 1.4283 0.96 1.3514 1.221 1.2268 1.3613 1.2355 1.4772 1.3607 1.3641 1.4707 1.4702 1.01 1.01 1.3892 1.4151 1.01 1.5613 1.5434 1.09 1.5438 1.5078 1.09 1.5189 1.5198 1.09 1.34 1.4592 1.5253 1.09 1.09 1.09 1.09 1.5255 1.5175 1.09 1.09 1.09 1.09 1.5278 1.09 1.09 1.09 1.09 1.4965 1.09 1.385 1.385 1.395 1.09 1.3948 1.09 1.3948 1.4542 1.3949 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 18 12 12 15 23 23 23 25 25 35 26 26 27 9 9 9 13 13 14 12 12 12 15 15 18 12 12 12 16 16 19 2 2 9 1 1 14 9 9 16 3 3 3 13 13 21 14 14 14 42 42 43 1 1 1 22 22 23 18 18 18 46 46 47 20 20 20 25 25 49 10 10 10 20 20 51 4 4 5 10 10 10 22 22 26 6 6 11 11 11 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 7 7 8 1 3 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 20 34 15 17 17 25 35 36 35 36 36 27 37 37 13 14 38 14 38 38 15 18 39 18 39 39 16 19 40 19 40 40 9 13 13 14 17 17 16 24 24 13 21 41 21 41 41 42 43 44 43 44 44 22 23 45 23 45 45 46 47 48 47 48 48 25 49 50 49 50 50 20 51 52 51 52 52 5 17 17 22 26 53 26 53 53 11 25 25 28 29 29 30 54 54 31 55 55 32 33 33 32 56 56 31 57 57 8 30 30 100.1233 109.4712 96.7733 110.8738 126.5055 105.6377 107.5932 107.5933 107.5826 107.5825 120.0 127.481 115.1832 117.3358 86.0051 103.9194 132.5346 128.4627 113.0743 96.9324 86.2773 122.6063 119.6694 114.4692 126.5158 90.9031 102.509 114.3141 113.6679 114.3249 112.3933 100.1606 132.9787 135.8939 90.8662 122.8447 126.6662 110.4871 111.5919 120.2963 128.0894 109.5268 108.9299 107.1781 111.3108 109.1073 110.6928 109.471 109.4713 109.4711 109.4712 109.4711 109.4715 113.2419 112.4445 113.26 103.5316 106.5777 107.0791 109.4711 109.4712 109.4711 109.4711 109.4711 109.4717 104.3511 107.8331 107.8333 107.8783 107.8784 119.9999 102.9712 107.6734 107.6732 108.6026 108.6027 119.9999 125.4416 109.8259 124.7325 107.0543 106.7873 112.2634 112.1269 110.0164 108.591 128.0844 120.8046 111.1108 119.3207 119.2606 121.4187 119.2849 120.0058 120.7093 119.2955 120.0091 120.6954 120.0072 120.0312 119.9616 120.0022 119.9946 120.0032 119.9915 120.0006 120.0079 122.0872 112.4844 125.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 20 20 16 16 16 34 34 34 15 15 15 17 17 17 12 12 17 17 12 12 15 15 25 25 25 35 35 35 36 36 36 23 23 23 35 35 35 36 36 36 27 27 37 37 26 26 37 37 9 9 9 14 14 14 38 38 38 9 9 9 13 13 13 38 38 38 12 12 18 18 39 39 12 12 12 15 15 15 39 39 39 12 12 19 19 40 40 12 12 12 16 16 16 40 40 40 1 1 14 14 9 9 16 16 3 3 3 13 13 13 41 41 41 1 1 1 23 23 23 45 45 45 1 1 1 22 22 22 45 45 45 20 20 20 49 49 49 50 50 50 10 10 22 22 53 53 11 11 29 29 11 11 28 28 27 27 54 54 27 27 55 55 28 28 33 33 28 28 32 32 29 29 56 56 1 1 1 1 1 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 16 16 20 20 20 18 18 18 12 12 12 12 12 12 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 32 14 17 22 23 45 13 21 41 13 14 38 13 14 38 2 13 2 13 16 24 16 24 20 51 52 20 51 52 20 51 52 22 26 53 22 26 53 22 26 53 6 25 6 25 28 29 28 29 15 18 39 15 18 39 15 18 39 16 19 40 16 19 40 16 19 40 2 9 2 9 2 9 3 21 41 3 21 41 3 21 41 1 17 1 17 1 17 42 43 44 42 43 44 42 43 44 9 24 9 24 4 5 4 5 46 47 48 46 47 48 46 47 48 25 49 50 25 49 50 25 49 50 10 51 52 10 51 52 10 51 52 10 26 53 10 26 53 10 26 53 6 11 6 11 6 11 30 54 30 54 31 55 31 55 32 33 32 33 32 56 32 56 31 57 31 57 7 8 7 8 30 57 30 57 -60.5519 119.9981 -178.5166 -61.5853 59.9775 -115.9685 5.9884 125.7917 -2.2098 126.4778 -120.1859 -135.5599 -6.8722 106.464 -172.4383 2.2297 -50.1418 124.5263 3.0527 -178.5335 -113.0045 65.4092 39.1344 153.7774 -75.5087 153.8328 -91.5242 39.1898 -75.5639 39.0791 169.793 -23.8696 96.3998 -144.6973 -138.5752 -18.3059 100.597 90.8362 -148.8945 -29.9916 0.1893 -179.9961 -179.8105 0.0041 -179.9084 0.0447 0.0914 -179.9555 1.9382 -114.8772 132.4202 -102.6867 140.498 27.7954 136.9183 20.103 -92.5996 7.5493 -116.7303 129.1034 103.5883 -20.6913 -134.8575 -129.4841 106.2363 -7.9299 172.295 -2.0993 -63.3943 122.2114 47.6125 -126.7818 44.0397 -76.4789 161.0722 -57.8731 -178.3917 59.1594 170.7495 50.2308 -72.2181 174.106 -6.3649 -61.6216 117.9075 51.6843 -128.7867 -92.6471 27.3528 147.3532 149.6383 -90.3618 29.6385 29.257 149.2569 -90.7428 -178.1251 3.6152 2.3682 -175.8916 31.8912 -148.1201 -149.983 30.0058 -156.4553 -36.4556 83.5449 -35.5859 84.4138 -155.5857 85.9441 -154.0562 -34.0557 146.3087 -99.1604 31.7774 24.254 138.785 -90.2772 -88.5028 26.0282 156.966 -161.648 84.383 -47.6791 -39.0624 -153.0314 74.9065 73.3296 -40.6394 -172.7015 -0.875 -117.6735 121.3687 -115.374 127.8275 6.8697 113.6244 -3.1742 -124.1319 -90.8567 89.3132 26.1021 -153.728 147.8789 -31.9512 179.9639 -0.0361 0.0119 -179.9881 -179.9709 0.0289 -0.0189 179.9809 -0.001 179.934 179.999 -0.066 0.015 -179.9849 -179.9848 0.0153 -0.0026 179.9974 -179.9376 0.0623 179.9978 0.0658 -0.0672 -179.9991 -0.0045 179.9956 179.9955 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 57 1.00e+00 60 F Berny optimization. local minimum Step number 51 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00261 0.00322 0.00350 0.00450 0.00540 0.00560 0.00666 0.00734 0.01101 0.01184 0.01238 0.01314 0.01606 0.01661 0.01745 0.01869 0.01924 0.01972 0.02079 0.02142 0.02162 0.02172 0.02194 0.02233 0.02250 0.02266 0.02484 0.02648 0.02841 0.03195 0.03458 0.03689 0.03990 0.04087 0.04112 0.04291 0.04444 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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 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 0.00001 0.00001 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 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 3.35531 3.48064 2.29202 2.70453 1.82812 2.37149 2.38844 2.33489 2.38067 2.38221 2.80142 2.64383 2.69697 2.86505 2.86616 1.96518 1.93034 2.54346 2.69007 1.91373 2.94789 2.94208 2.06866 2.91893 2.89902 2.06784 2.91154 2.90782 2.06854 2.56157 2.86564 2.88702 2.07254 2.06833 2.06774 2.06655 2.90829 2.89364 2.06413 2.06771 2.07227 2.06665 2.92236 2.06042 2.06937 2.05722 2.06134 2.91729 2.06154 2.64546 2.64935 2.63681 2.05307 2.64014 2.04162 2.64615 2.91134 2.63466 2.05346 2.04948 1.78603 1.88603 1.63462 1.92272 2.30581 1.89204 1.96569 1.94448 1.83006 1.94079 1.88811 2.25426 2.03375 1.99517 1.54578 1.82561 1.94716 2.16723 1.99806 1.92346 1.48774 2.08172 1.98156 2.04420 1.92501 1.91066 1.75134 2.02297 1.89139 1.95334 1.95253 1.89011 2.31362 2.35877 1.61064 2.17267 2.14207 1.96024 1.89665 2.13474 2.25177 1.94512 1.95038 1.82656 1.96726 1.86306 1.90338 1.93061 1.94425 1.93773 1.89415 1.88164 1.87314 1.92211 1.98660 1.92571 1.79406 1.90871 1.92179 1.93761 1.93824 1.92215 1.88166 1.89341 1.88924 1.81454 1.96187 1.92620 1.94425 1.92562 1.89110 1.80514 1.90576 1.87465 2.01327 1.94165 1.91549 2.24378 2.03944 1.99997 1.83463 1.84293 1.88639 2.01023 1.94650 1.93340 2.20579 2.07415 2.00316 2.03503 2.15136 2.09679 2.11185 2.11532 2.05601 2.07139 2.09982 2.11198 2.07298 2.09534 2.11486 2.11371 2.07339 2.09609 2.09965 2.06409 2.11945 2.22983 2.02648 2.02688 -0.52770 2.76185 2.89892 -1.38044 0.79016 -1.42053 0.79803 2.85544 -0.06847 2.11383 -2.09022 -2.47131 -0.28901 1.79013 -3.05573 0.06919 -0.93411 2.19081 0.10769 -3.02749 -1.90046 1.24755 0.42483 2.57705 -1.62998 2.44169 -1.68928 0.38687 -1.71621 0.43602 2.51216 -0.00617 2.12664 -2.08680 -2.10952 0.02330 2.09305 2.13710 -2.01326 0.05648 -0.02037 3.10710 3.12126 -0.03446 -3.11723 0.02372 0.02433 -3.11790 0.06210 -2.00685 1.98340 -1.80059 2.41364 0.12071 2.03633 -0.03262 -2.32555 0.32992 -1.77665 2.37829 2.04683 -0.05974 -2.18799 -1.76515 2.41147 0.28322 3.05834 -0.06584 -1.12042 2.03859 1.07992 -2.04425 0.89904 -1.31031 2.88359 -0.85304 -3.06239 1.13150 -3.06046 1.01338 -1.07591 2.98268 -0.29336 -1.14472 1.86242 0.98013 -2.29591 -1.10094 1.00740 3.09398 -3.09488 -0.98654 1.10004 1.02798 3.13632 -1.06029 3.13948 -0.00909 0.12962 -3.01895 0.20580 -2.93712 -2.92798 0.21229 3.04245 -1.14749 0.94507 -1.03420 1.05905 -3.13158 1.03163 3.12488 -1.06575 2.79778 -1.38038 0.73295 0.67501 2.78004 -1.38982 -1.36647 0.73855 2.85188 -2.75240 1.45122 -0.74499 -0.67408 -2.75365 1.33333 1.35808 -0.72149 -2.91770 -0.41360 -2.43404 1.62638 -2.53045 1.73230 -0.49047 1.65163 -0.36881 -2.59158 -0.07247 3.08210 1.94321 -1.18540 -2.11061 1.04396 3.13953 0.00008 -0.00144 -3.14089 -3.14131 0.00023 -0.00038 3.14116 0.00226 -3.13682 -3.14141 0.00271 0.00137 -3.14078 -3.14018 0.00086 -0.00127 3.14060 3.13777 -0.00355 3.12656 -0.01406 -0.01245 3.13011 -0.00054 3.14077 -3.14157 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.056945e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 27 27 28 28 29 29 30 30 31 31 32 16 20 15 18 34 24 24 26 33 33 12 15 17 23 25 35 36 26 27 37 13 14 38 15 18 39 16 19 40 17 24 21 41 42 43 44 22 23 45 46 47 48 25 49 50 51 52 26 53 28 29 30 54 31 55 32 33 32 56 57 1.7756 1.8419 1.2129 1.4312 0.9674 1.2549 1.2639 1.2356 1.2598 1.2606 1.4824 1.3991 1.4272 1.5161 1.5167 1.0399 1.0215 1.3459 1.4235 1.0127 1.56 1.5569 1.0947 1.5446 1.5341 1.0943 1.5407 1.5388 1.0946 1.3555 1.5164 1.5277 1.0967 1.0945 1.0942 1.0936 1.539 1.5312 1.0923 1.0942 1.0966 1.0936 1.5464 1.0903 1.0951 1.0886 1.0908 1.5438 1.0909 1.3999 1.402 1.3953 1.0864 1.3971 1.0804 1.4003 1.5406 1.3942 1.0866 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 18 12 12 15 23 23 23 25 25 35 26 26 27 9 9 9 13 13 14 12 12 12 15 15 18 12 12 12 16 16 19 2 2 9 1 1 14 9 9 16 3 3 3 13 13 21 14 14 14 42 42 43 1 1 1 22 22 23 18 18 18 46 46 47 20 20 20 25 25 49 10 10 10 20 20 51 4 4 5 10 10 10 22 22 26 6 6 11 11 11 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 7 7 8 1 3 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 20 34 15 17 17 25 35 36 35 36 36 27 37 37 13 14 38 14 38 38 15 18 39 18 39 39 16 19 40 19 40 40 9 13 13 14 17 17 16 24 24 13 21 41 21 41 41 42 43 44 43 44 44 22 23 45 23 45 45 46 47 48 47 48 48 25 49 50 49 50 50 20 51 52 51 52 52 5 17 17 22 26 53 26 53 53 11 25 25 28 29 29 30 54 54 31 55 55 32 33 33 32 56 56 31 57 57 8 30 30 102.3318 108.0614 93.6569 110.1635 132.113 108.4057 112.6255 111.4105 104.8549 111.199 108.1809 129.1598 116.5252 114.315 88.5664 104.5996 111.5642 124.1731 114.4806 110.2063 85.2413 119.2738 113.5349 117.1239 110.2948 109.4729 100.3441 115.9078 108.3689 111.9183 111.8718 108.2956 132.5609 135.1478 92.283 124.4849 122.7318 112.3134 108.6703 122.3118 129.0167 111.4473 111.7483 104.6544 112.7159 106.7457 109.0554 110.616 111.3976 111.0238 108.5266 107.8101 107.3233 110.1286 113.8236 110.3353 102.7923 109.3613 110.1104 111.0167 111.0529 110.1312 107.8114 108.4847 108.2453 103.9656 112.4069 110.3634 111.3971 110.33 108.3519 103.427 109.192 107.4092 115.3522 111.2483 109.7496 128.559 116.8513 114.5896 105.1167 105.5921 108.082 115.1778 111.5264 110.7754 126.3823 118.8403 114.7726 116.5984 123.2641 120.1374 121.0002 121.1988 117.8008 118.6818 120.3107 121.0075 118.7728 120.0543 121.1728 121.1067 118.7963 120.097 120.3009 118.2635 121.4356 127.7597 116.1086 116.1316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 20 20 16 16 16 34 34 34 15 15 15 17 17 17 12 12 17 17 12 12 15 15 25 25 25 35 35 35 36 36 36 23 23 23 35 35 35 36 36 36 27 27 37 37 26 26 37 37 9 9 9 14 14 14 38 38 38 9 9 9 13 13 13 38 38 38 12 12 18 18 39 39 12 12 12 15 15 15 39 39 39 12 12 19 19 40 40 12 12 12 16 16 16 40 40 40 1 1 14 14 9 9 16 16 3 3 3 13 13 13 41 41 41 1 1 1 23 23 23 45 45 45 1 1 1 22 22 22 45 45 45 20 20 20 49 49 49 50 50 50 10 10 22 22 53 53 11 11 29 29 11 11 28 28 27 27 54 54 27 27 55 55 28 28 33 33 28 28 32 32 29 29 56 1 1 1 1 1 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 16 16 20 20 20 18 18 18 12 12 12 12 12 12 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 14 17 22 23 45 13 21 41 13 14 38 13 14 38 2 13 2 13 16 24 16 24 20 51 52 20 51 52 20 51 52 22 26 53 22 26 53 22 26 53 6 25 6 25 28 29 28 29 15 18 39 15 18 39 15 18 39 16 19 40 16 19 40 16 19 40 2 9 2 9 2 9 3 21 41 3 21 41 3 21 41 1 17 1 17 1 17 42 43 44 42 43 44 42 43 44 9 24 9 24 4 5 4 5 46 47 48 46 47 48 46 47 48 25 49 50 25 49 50 25 49 50 10 51 52 10 51 52 10 51 52 10 26 53 10 26 53 10 26 53 6 11 6 11 6 11 30 54 30 54 31 55 31 55 32 33 32 33 32 56 32 56 31 57 31 57 7 8 7 8 30 57 30 -30.2345 158.2426 166.0958 -79.0937 45.2724 -81.3902 45.7238 163.6049 -3.9233 121.1133 -119.7609 -141.5955 -16.559 102.5669 -175.0802 3.9642 -53.5202 125.5242 6.1701 -173.4624 -108.8883 71.4792 24.3412 147.6545 -93.3909 139.8985 -96.7882 22.1663 -98.3313 24.9821 143.9366 -0.3539 121.8474 -119.5649 -120.8666 1.3348 119.9224 122.4468 -115.3518 3.2358 -1.1672 178.0235 178.8348 -1.9745 -178.6044 1.3587 1.3936 -178.6433 3.5581 -114.9841 113.6406 -103.1664 138.2914 6.9161 116.6732 -1.869 -133.2443 18.9033 -101.7944 136.2662 117.2748 -3.4229 -125.3623 -101.1353 138.1671 16.2277 175.2298 -3.7723 -64.1954 116.8025 61.8749 -117.1271 51.5113 -75.075 165.2176 -48.8758 -175.4621 64.8304 -175.3513 58.0624 -61.645 170.8947 -16.8086 -65.5879 106.7088 56.1575 -131.5458 -63.0796 57.7195 177.2717 -177.3235 -56.5244 63.0278 58.8988 179.6978 -60.75 179.8792 -0.5205 7.4265 -172.9732 11.7909 -168.2848 -167.761 12.1632 174.3195 -65.7462 54.1486 -59.2552 60.6791 -179.4261 59.1081 179.0425 -61.0627 160.3008 -79.0899 41.9947 38.6752 159.2845 -79.6308 -78.2934 42.3159 163.4006 -157.7006 83.1489 -42.6847 -38.6219 -157.7724 76.394 77.8124 -41.3381 -167.1718 -23.6975 -139.4598 93.1849 -144.9839 99.2539 -28.1014 94.6315 -21.1308 -148.4861 -4.1521 176.5916 111.338 -67.9182 -120.9287 59.8151 179.8817 0.0044 -0.0826 -179.9599 -179.9839 0.0133 -0.022 179.9751 0.1293 -179.7263 -179.9893 0.1551 0.0783 -179.9534 -179.9189 0.0494 -0.0728 179.9429 179.7811 -0.2032 179.1383 -0.8057 -0.7138 179.3422 -0.0309 179.9529 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;2;3;4;5;6;7;8;1;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5154,.8739,1.0539;7.2737,.8682,1.9133;7.9805,-.6999,-1.2816;5.1955,3.4974,1.0342;3.0711,3.1593,1.7569;-3.1531,.1022,-2.0042;-9.3785,-.0524,2.5914;-7.584,-1.1473,3.4293;5.4304,.7223,.3952;-.7736,-.8692,-1.816;-3.96,-.6777,.0088;5.1496,-.6316,-.1394;6.4408,-1.1385,.5743;3.703,-.9505,.3398;6.5429,.299,1.1304;3.1995,.4692,.6634;4.2139,1.3605,.7821;7.6155,-1.6461,-.2718;3.5884,-1.8908,1.5524;.5756,-.3911,.1004;7.3625,-3.033,-.8605;-.8883,-.4314,.5737;.4412,-.0681,-1.3903;4.165,2.8084,1.23;-1.6396,-1.1113,-.5946;-3.0161,-.5004,-.9342;-5.3062,-.2156,.0312;-6.0579,-.53,1.1696;-5.8844,.5195,-1.0132;-7.3865,-.1206,1.2891;-7.2156,.9256,-.8905;-7.9624,.6127,.2444;-8.1917,-.4732,2.5543;7.3731,-.8073,-2.0269;-1.3846,-.3486,-2.4771;-.5036,-1.7498,-2.2577;-3.6895,-1.2138,.8243;5.1985,-.6506,-1.2328;6.2427,-1.8459,1.3853;3.1538,-1.3976,-.4948;8.4867,-1.6927,.3928;3.995,-2.8786,1.3139;4.1266,-1.4932,2.4182;2.5443,-2.0218,1.8501;1.0259,-1.3775,.2319;7.183,-3.7681,-.0701;6.4856,-3.0275,-1.5189;8.2278,-3.3572,-1.4454;-1.0095,-.9891,1.5027;-1.2665,.5844,.7294;1.2917,-.3527,-2.0075;.2083,.9859,-1.5471;-1.7207,-2.1889,-.4452;-5.6271,-1.0981,1.9893;-5.3068,.764,-1.8928;-7.6658,1.4948,-1.6993;-8.9958,.9258,.3455; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 0 0 0 0 0 0 0 450.31629999999967 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;2;3;4;5;6;7;8;1;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5154,.8739,1.0539;7.2737,.8682,1.9133;7.9805,-.6999,-1.2816;5.1955,3.4974,1.0342;3.0711,3.1593,1.7569;-3.1531,.1022,-2.0042;-9.3785,-.0524,2.5914;-7.584,-1.1473,3.4293;5.4304,.7223,.3952;-.7736,-.8692,-1.816;-3.96,-.6777,.0088;5.1496,-.6316,-.1394;6.4408,-1.1385,.5743;3.703,-.9505,.3398;6.5429,.299,1.1304;3.1995,.4692,.6634;4.2139,1.3605,.7821;7.6155,-1.6461,-.2718;3.5884,-1.8908,1.5524;.5756,-.3911,.1004;7.3625,-3.033,-.8605;-.8883,-.4314,.5737;.4412,-.0681,-1.3903;4.165,2.8084,1.23;-1.6396,-1.1113,-.5946;-3.0161,-.5004,-.9342;-5.3062,-.2156,.0312;-6.0579,-.53,1.1696;-5.8844,.5195,-1.0132;-7.3865,-.1206,1.2891;-7.2156,.9256,-.8905;-7.9624,.6127,.2444;-8.1917,-.4732,2.5543;7.3731,-.8073,-2.0269;-1.3846,-.3486,-2.4771;-.5036,-1.7498,-2.2577;-3.6895,-1.2138,.8243;5.1985,-.6506,-1.2328;6.2427,-1.8459,1.3853;3.1538,-1.3976,-.4948;8.4867,-1.6927,.3928;3.995,-2.8786,1.3139;4.1266,-1.4932,2.4182;2.5443,-2.0218,1.8501;1.0259,-1.3775,.2319;7.183,-3.7681,-.0701;6.4856,-3.0275,-1.5189;8.2278,-3.3572,-1.4454;-1.0095,-.9891,1.5027;-1.2665,.5844,.7294;1.2917,-.3527,-2.0075;.2083,.9859,-1.5471;-1.7207,-2.1889,-.4452;-5.6271,-1.0981,1.9893;-5.3068,.764,-1.8928;-7.6658,1.4948,-1.6993;-8.9958,.9258,.3455; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 27 27 28 28 29 29 30 30 31 31 32 16 20 15 18 34 24 24 26 33 33 12 15 17 23 25 35 36 26 27 37 13 14 38 15 18 39 16 19 40 17 24 21 41 42 43 44 22 23 45 46 47 48 25 49 50 51 52 26 53 28 29 30 54 31 55 32 33 32 56 57 1.7756 1.8419 1.2129 1.4312 0.9674 1.2549 1.2639 1.2356 1.2598 1.2606 1.4824 1.3991 1.4272 1.5161 1.5167 1.0399 1.0215 1.3459 1.4235 1.0127 1.56 1.5569 1.0947 1.5446 1.5341 1.0943 1.5407 1.5388 1.0946 1.3555 1.5164 1.5277 1.0967 1.0945 1.0942 1.0936 1.539 1.5312 1.0923 1.0942 1.0966 1.0936 1.5464 1.0903 1.0951 1.0886 1.0908 1.5438 1.0909 1.3999 1.402 1.3953 1.0864 1.3971 1.0804 1.4003 1.5406 1.3942 1.0866 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 18 12 12 15 23 23 23 25 25 35 26 26 27 9 9 9 13 13 14 12 12 12 15 15 18 12 12 12 16 16 19 2 2 9 1 1 14 9 9 16 3 3 3 13 13 21 14 14 14 42 42 43 1 1 1 22 22 23 18 18 18 46 46 47 20 20 20 25 25 49 10 10 10 20 20 51 4 4 5 10 10 10 22 22 26 6 6 11 11 11 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 7 7 8 1 3 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 20 34 15 17 17 25 35 36 35 36 36 27 37 37 13 14 38 14 38 38 15 18 39 18 39 39 16 19 40 19 40 40 9 13 13 14 17 17 16 24 24 13 21 41 21 41 41 42 43 44 43 44 44 22 23 45 23 45 45 46 47 48 47 48 48 25 49 50 49 50 50 20 51 52 51 52 52 5 17 17 22 26 53 26 53 53 11 25 25 28 29 29 30 54 54 31 55 55 32 33 33 32 56 56 31 57 57 8 30 30 102.3318 108.0614 93.6569 110.1635 132.113 108.4057 112.6255 111.4105 104.8549 111.199 108.1809 129.1598 116.5252 114.315 88.5664 104.5996 111.5642 124.1731 114.4806 110.2063 85.2413 119.2738 113.5349 117.1239 110.2948 109.4729 100.3441 115.9078 108.3689 111.9183 111.8718 108.2956 132.5609 135.1478 92.283 124.4849 122.7318 112.3134 108.6703 122.3118 129.0167 111.4473 111.7483 104.6544 112.7159 106.7457 109.0554 110.616 111.3976 111.0238 108.5266 107.8101 107.3233 110.1286 113.8236 110.3353 102.7923 109.3613 110.1104 111.0167 111.0529 110.1312 107.8114 108.4847 108.2453 103.9656 112.4069 110.3634 111.3971 110.33 108.3519 103.427 109.192 107.4092 115.3522 111.2483 109.7496 128.559 116.8513 114.5896 105.1167 105.5921 108.082 115.1778 111.5264 110.7754 126.3823 118.8403 114.7726 116.5984 123.2641 120.1374 121.0002 121.1988 117.8008 118.6818 120.3107 121.0075 118.7728 120.0543 121.1728 121.1067 118.7963 120.097 120.3009 118.2635 121.4356 127.7597 116.1086 116.1316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 20 20 16 16 16 34 34 34 15 15 15 17 17 17 12 12 17 17 12 12 15 15 25 25 25 35 35 35 36 36 36 23 23 23 35 35 35 36 36 36 27 27 37 37 26 26 37 37 9 9 9 14 14 14 38 38 38 9 9 9 13 13 13 38 38 38 12 12 18 18 39 39 12 12 12 15 15 15 39 39 39 12 12 19 19 40 40 12 12 12 16 16 16 40 40 40 1 1 14 14 9 9 16 16 3 3 3 13 13 13 41 41 41 1 1 1 23 23 23 45 45 45 1 1 1 22 22 22 45 45 45 20 20 20 49 49 49 50 50 50 10 10 22 22 53 53 11 11 29 29 11 11 28 28 27 27 54 54 27 27 55 55 28 28 33 33 28 28 32 32 29 29 56 56 1 1 1 1 1 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 16 16 20 20 20 18 18 18 12 12 12 12 12 12 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 32 14 17 22 23 45 13 21 41 13 14 38 13 14 38 2 13 2 13 16 24 16 24 20 51 52 20 51 52 20 51 52 22 26 53 22 26 53 22 26 53 6 25 6 25 28 29 28 29 15 18 39 15 18 39 15 18 39 16 19 40 16 19 40 16 19 40 2 9 2 9 2 9 3 21 41 3 21 41 3 21 41 1 17 1 17 1 17 42 43 44 42 43 44 42 43 44 9 24 9 24 4 5 4 5 46 47 48 46 47 48 46 47 48 25 49 50 25 49 50 25 49 50 10 51 52 10 51 52 10 51 52 10 26 53 10 26 53 10 26 53 6 11 6 11 6 11 30 54 30 54 31 55 31 55 32 33 32 33 32 56 32 56 31 57 31 57 7 8 7 8 30 57 30 57 -30.2345 158.2426 166.0958 -79.0937 45.2724 -81.3902 45.7238 163.6049 -3.9233 121.1133 -119.7609 -141.5955 -16.559 102.5669 -175.0802 3.9642 -53.5202 125.5242 6.1701 -173.4624 -108.8883 71.4792 24.3412 147.6545 -93.3909 139.8985 -96.7882 22.1663 -98.3313 24.9821 143.9366 -0.3539 121.8474 -119.5649 -120.8666 1.3348 119.9224 122.4468 -115.3518 3.2358 -1.1672 178.0235 178.8348 -1.9745 -178.6044 1.3587 1.3936 -178.6433 3.5581 -114.9841 113.6406 -103.1664 138.2914 6.9161 116.6732 -1.869 -133.2443 18.9033 -101.7944 136.2662 117.2748 -3.4229 -125.3623 -101.1353 138.1671 16.2277 175.2298 -3.7723 -64.1954 116.8025 61.8749 -117.1271 51.5113 -75.075 165.2176 -48.8758 -175.4621 64.8304 -175.3513 58.0624 -61.645 170.8947 -16.8086 -65.5879 106.7088 56.1575 -131.5458 -63.0796 57.7195 177.2717 -177.3235 -56.5244 63.0278 58.8988 179.6978 -60.75 179.8792 -0.5205 7.4265 -172.9732 11.7909 -168.2848 -167.761 12.1632 174.3195 -65.7462 54.1486 -59.2552 60.6791 -179.4261 59.1081 179.0425 -61.0627 160.3008 -79.0899 41.9947 38.6752 159.2845 -79.6308 -78.2934 42.3159 163.4006 -157.7006 83.1489 -42.6847 -38.6219 -157.7724 76.394 77.8124 -41.3381 -167.1718 -23.6975 -139.4598 93.1849 -144.9839 99.2539 -28.1014 94.6315 -21.1308 -148.4861 -4.1521 176.5916 111.338 -67.9182 -120.9287 59.8151 179.8817 0.0044 -0.0826 -179.9599 -179.9839 0.0133 -0.022 179.9751 0.1293 -179.7263 -179.9893 0.1551 0.0783 -179.9534 -179.9189 0.0494 -0.0728 179.9429 179.7811 -0.2032 179.1383 -0.8057 -0.7138 179.3422 -0.0309 179.9529 -179.9988 -0.015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00180 0.00261 0.00275 0.00302 0.00345 0.00369 0.00418 0.00451 0.00514 0.00630 0.00726 0.00919 0.01017 0.01155 0.01407 0.01551 0.01692 0.01758 0.01800 0.01811 0.01833 0.01934 0.02097 0.02266 0.02383 0.02488 0.02579 0.02756 0.02771 0.02811 0.02961 0.03319 0.03433 0.03816 0.03843 0.03868 0.03925 0.04099 0.04131 0.04174 0.04352 0.04523 0.04547 0.04567 0.04598 0.04676 0.04745 0.04855 0.04966 0.05064 0.05271 0.05523 0.05547 0.05681 0.05933 0.06052 0.06275 0.06387 0.06640 0.06665 0.06807 0.06989 0.08704 0.09367 0.09452 0.10280 0.10580 0.10868 0.11277 0.11323 0.11579 0.11825 0.12192 0.12361 0.12393 0.12676 0.13249 0.13306 0.13791 0.14170 0.14765 0.15049 0.15598 0.15912 0.17101 0.17232 0.17469 0.17972 0.18377 0.18965 0.19033 0.19411 0.19616 0.19751 0.19794 0.20039 0.20320 0.20484 0.20768 0.21014 0.21342 0.21612 0.22117 0.22736 0.22827 0.23492 0.24210 0.25878 0.26277 0.26395 0.27118 0.27540 0.27891 0.28415 0.28860 0.29076 0.29742 0.30014 0.30527 0.32465 0.32770 0.33208 0.33293 0.33500 0.33710 0.33775 0.33839 0.33907 0.34045 0.34173 0.34262 0.34560 0.34667 0.34824 0.34849 0.34959 0.35123 0.35277 0.35645 0.35798 0.36024 0.36559 0.36865 0.37308 0.37473 0.38902 0.40610 0.42086 0.43804 0.45144 0.45320 0.46254 0.46772 0.47369 0.50872 0.51991 0.54572 0.56218 0.57655 0.58586 0.74828 0.75242 0.77416 0.84482 Angle between quadratic step and forces= 75.14 degrees. 1 2 0.00003512 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 3.35531 3.48064 2.29202 2.70453 1.82812 2.37149 2.38844 2.33489 2.38067 2.38221 2.80142 2.64383 2.69697 2.86505 2.86616 1.96518 1.93034 2.54346 2.69007 1.91373 2.94789 2.94208 2.06866 2.91893 2.89902 2.06784 2.91154 2.90782 2.06854 2.56157 2.86564 2.88702 2.07254 2.06833 2.06774 2.06655 2.90829 2.89364 2.06413 2.06771 2.07227 2.06665 2.92237 2.06042 2.06937 2.05722 2.06134 2.91729 2.06154 2.64546 2.64935 2.63681 2.05307 2.64014 2.04162 2.64615 2.91134 2.63466 2.05346 2.04948 1.78603 1.88603 1.63462 1.92272 2.30581 1.89204 1.96569 1.94448 1.83006 1.94079 1.88811 2.25426 2.03375 1.99517 1.54578 1.82561 1.94716 2.16723 1.99806 1.92346 1.48774 2.08172 1.98156 2.04420 1.92501 1.91066 1.75134 2.02297 1.89139 1.95334 1.95253 1.89011 2.31362 2.35877 1.61064 2.17267 2.14207 1.96024 1.89665 2.13474 2.25177 1.94512 1.95038 1.82656 1.96726 1.86306 1.90338 1.93061 1.94425 1.93773 1.89415 1.88164 1.87314 1.92211 1.98660 1.92571 1.79406 1.90871 1.92179 1.93761 1.93824 1.92215 1.88166 1.89341 1.88924 1.81454 1.96187 1.92620 1.94425 1.92562 1.89110 1.80514 1.90576 1.87464 2.01328 1.94165 1.91549 2.24378 2.03944 1.99997 1.83463 1.84293 1.88639 2.01023 1.94650 1.93340 2.20579 2.07415 2.00316 2.03503 2.15137 2.09679 2.11185 2.11532 2.05601 2.07139 2.09982 2.11198 2.07298 2.09534 2.11486 2.11371 2.07339 2.09609 2.09965 2.06409 2.11945 2.22983 2.02648 2.02688 -0.52769 2.76185 2.89892 -1.38045 0.79015 -1.42053 0.79803 2.85544 -0.06848 2.11382 -2.09022 -2.47131 -0.28901 1.79013 -3.05573 0.06919 -0.93410 2.19081 0.10769 -3.02749 -1.90046 1.24755 0.42483 2.57706 -1.62998 2.44169 -1.68927 0.38688 -1.71620 0.43602 2.51217 -0.00618 2.12664 -2.08680 -2.10952 0.02330 2.09304 2.13710 -2.01327 0.05648 -0.02037 3.10710 3.12126 -0.03446 -3.11724 0.02371 0.02432 -3.11791 0.06210 -2.00685 1.98340 -1.80059 2.41364 0.12071 2.03633 -0.03262 -2.32555 0.32992 -1.77665 2.37829 2.04683 -0.05974 -2.18798 -1.76514 2.41147 0.28323 3.05834 -0.06584 -1.12042 2.03859 1.07992 -2.04425 0.89904 -1.31031 2.88359 -0.85304 -3.06239 1.13150 -3.06046 1.01338 -1.07591 2.98268 -0.29337 -1.14472 1.86242 0.98013 -2.29591 -1.10095 1.00740 3.09397 -3.09488 -0.98654 1.10004 1.02798 3.13632 -1.06029 3.13948 -0.00909 0.12962 -3.01895 0.20579 -2.93712 -2.92798 0.21229 3.04245 -1.14749 0.94507 -1.03420 1.05905 -3.13158 1.03163 3.12488 -1.06575 2.79778 -1.38038 0.73295 0.67501 2.78004 -1.38982 -1.36648 0.73855 2.85188 -2.75239 1.45122 -0.74499 -0.67408 -2.75365 1.33333 1.35808 -0.72149 -2.91770 -0.41360 -2.43403 1.62638 -2.53045 1.73231 -0.49046 1.65163 -0.36880 -2.59157 -0.07247 3.08211 1.94321 -1.18540 -2.11060 1.04397 3.13953 0.00008 -0.00144 -3.14089 -3.14131 0.00023 -0.00038 3.14116 0.00226 -3.13681 -3.14141 0.00271 0.00137 -3.14078 -3.14018 0.00086 -0.00127 3.14060 3.13777 -0.00355 3.12655 -0.01406 -0.01246 3.13011 -0.00054 3.14077 -3.14157 -0.00026 -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 -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 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 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 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 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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3.09397 -3.09488 -0.98654 1.10004 1.02797 3.13631 -1.06029 3.13949 -0.00909 0.12962 -3.01896 0.20579 -2.93713 -2.92798 0.21229 3.04245 -1.14749 0.94507 -1.03420 1.05905 -3.13158 1.03163 3.12488 -1.06574 2.79778 -1.38038 0.73295 0.67501 2.78004 -1.38982 -1.36648 0.73855 2.85188 -2.75240 1.45122 -0.74499 -0.67408 -2.75365 1.33332 1.35808 -0.72149 -2.91770 -0.41360 -2.43403 1.62639 -2.53044 1.73231 -0.49046 1.65163 -0.36880 -2.59157 -0.07247 3.08210 1.94321 -1.18540 -2.11060 1.04397 3.13953 0.00008 -0.00144 -3.14089 -3.14131 0.00023 -0.00038 3.14116 0.00226 -3.13682 -3.14141 0.00270 0.00136 -3.14078 -3.14018 0.00086 -0.00127 3.14060 3.13777 -0.00354 3.12657 -0.01404 -0.01244 3.13013 -0.00054 3.14077 -3.14157 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000233 0.000035 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -9.978277e-12 6-31G(d,p) (6D, 7F) 57 57 57 1.00e+00 60 F 0.2934455 0.0344843 0.0335534 1 -1941.98042657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 6.18D-14 1.00D-09 XBig12= 4.02D+02 8.76D+00. AX will form 16 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 6.18D-14 1.00D-09 XBig12= 8.40D+01 1.37D+00. 173 vectors produced by pass 2 Test12= 6.18D-14 1.00D-09 XBig12= 6.09D-01 7.43D-02. 171 vectors produced by pass 3 Test12= 6.18D-14 1.00D-09 XBig12= 4.12D-03 8.63D-03. 171 vectors produced by pass 4 Test12= 6.18D-14 1.00D-09 XBig12= 8.76D-06 3.50D-04. 127 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 1.13D-08 9.69D-06. 32 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.26D-11 2.80D-07. 5 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 1.28D-14 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1027 with 174 vectors. Isotropic polarizability for W= 0.000000 380.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.44343 2.45689 2.46139 2.47674 2.47913 2.50670 2.51247 2.51958 2.52436 2.53713 2.54146 2.54943 2.55690 2.56098 2.57698 2.58307 2.58888 2.59718 2.60077 2.61532 2.61583 2.62699 2.63914 2.64274 2.64817 2.66539 2.66770 2.67463 2.68628 2.69232 2.69902 2.70157 2.70631 2.71209 2.72078 2.73087 2.73792 2.74157 2.74573 2.75165 2.75764 2.76162 2.76721 2.77253 2.78245 2.78707 2.78993 2.79278 2.80472 2.81630 2.82916 2.84676 2.85209 2.86309 2.87060 2.87388 2.87900 2.89468 2.89904 2.90407 2.91265 2.93833 2.94414 2.94714 2.95569 2.96515 2.97173 2.98327 2.99948 3.01049 3.03695 3.08497 3.10539 3.11245 3.12460 3.13305 3.17482 3.18078 3.19979 3.21453 3.22515 3.22528 3.24281 3.25977 3.27449 3.28010 3.32532 3.33087 3.34569 3.35643 3.39227 3.40710 3.42106 3.42386 3.43133 3.44624 3.46644 3.47169 3.48138 3.48564 3.49017 3.50869 3.53755 3.56779 3.85480 3.89817 3.92476 3.94353 3.96018 4.09353 4.12985 4.15542 4.15649 4.17170 4.17994 4.22098 4.22874 4.26103 4.28705 4.32804 4.34952 4.37727 4.38073 4.41736 4.44198 4.47002 4.48982 4.50230 4.55094 4.56821 4.63257 4.63985 4.67078 4.68794 4.75089 4.76369 4.86215 4.93754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.152016 -0.520276 -0.574479 -0.649666 -0.635713 -0.546621 -0.656501 -0.655740 -0.494597 -0.493300 -0.611924 0.064916 -0.191735 -0.108634 0.554751 -0.188385 0.205397 0.165206 -0.320925 -0.283854 -0.340786 -0.207567 -0.059017 0.495427 -0.067444 0.636811 0.295527 -0.184227 -0.107273 0.031407 -0.121763 -0.130466 0.471107 0.324914 0.365338 0.375782 0.311048 0.110239 0.137394 0.118650 0.115863 0.122501 0.118974 0.118909 0.176276 0.121058 0.115368 0.121720 0.172093 0.163367 0.187209 0.188086 0.211212 0.097815 0.119971 0.098454 0.086087 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C 0.152016 -0.520276 -0.249565 -0.649666 -0.635713 -0.546621 -0.656501 -0.655740 -0.494597 0.247820 -0.300876 0.175155 -0.054342 0.010016 0.554751 -0.188385 0.205397 0.281069 0.039460 -0.107578 0.017360 0.127893 0.316279 0.495427 0.143767 0.636811 0.295527 -0.086412 0.012698 0.031407 -0.023308 -0.044380 0.471107 -1.00001 513.396 -9.462 302.500 -19.692 -16.404 325.792 550.173 -3.797 359.792 -15.124 -30.381 401.732 -2.2562 -0.0020 -0.0008 0.0015 6.2894 9.0409 13.0123 16.4223 20.0841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2837 16.3956 19.7608 30.1586 40.1331 51.2652 55.7186 61.1317 73.5755 78.5111 82.1659 87.5009 99.2072 112.8144 120.4091 124.7061 134.0041 153.2585 163.8919 183.9022 191.4490 211.3084 227.3957 238.1066 249.6034 255.8973 259.0504 270.4679 295.6290 302.6683 303.9375 334.8905 348.3771 364.0941 372.8214 388.1307 398.3305 402.8149 442.7121 445.0928 448.1249 493.3261 523.9066 529.9581 546.1614 555.2297 576.5998 589.3662 597.7938 616.4929 635.9625 668.0347 672.4430 686.3166 700.7095 707.7693 752.1776 768.2447 768.7797 772.4682 798.1550 808.2924 816.6905 829.7308 844.7412 870.1035 872.5256 884.3011 899.0087 905.7223 927.6796 929.6511 932.4863 937.5900 944.8171 951.7391 989.7823 990.5931 997.6096 1002.4524 1015.7584 1031.3957 1040.0359 1051.6131 1068.2771 1074.6614 1085.7074 1090.9915 1097.5544 1101.2280 1106.6360 1119.2996 1125.2839 1146.3718 1182.2594 1182.6436 1202.3467 1212.5387 1224.9629 1235.9993 1252.0799 1268.9977 1270.0489 1277.0730 1293.8484 1298.1559 1313.6627 1318.9896 1324.5899 1330.0261 1341.0934 1353.4889 1360.4062 1363.8626 1368.1896 1380.1375 1381.5412 1382.4337 1385.6977 1402.2148 1407.5535 1416.5944 1419.0114 1425.1237 1451.9142 1497.2506 1498.0731 1502.1680 1502.3222 1507.3349 1515.8373 1517.8597 1591.0614 1617.0129 1634.0121 1637.1701 1656.2766 1699.6138 1704.5146 1739.7667 1826.3211 3040.4226 3048.9322 3054.2197 3058.7442 3073.3295 3074.9115 3098.9874 3110.8741 3112.0749 3120.7331 3123.5169 3125.4261 3130.3264 3143.9105 3158.6819 3183.8664 3189.2766 3192.5643 3214.4005 3214.7168 3263.7956 3508.2145 3600.8019 3801.0590 6.9871 7.5903 6.9208 6.8645 6.7592 5.0084 9.6649 4.7819 5.4204 5.9902 3.5506 5.6827 8.2662 5.1889 5.7169 5.9320 7.4275 5.3786 5.6431 5.2362 5.6062 4.1358 4.0920 3.2994 1.1751 3.4590 1.1809 5.5637 2.2324 2.7414 1.6621 6.9662 5.1173 5.6738 4.0261 5.7387 7.3654 6.3462 4.6042 4.0425 3.8963 2.9838 7.0615 3.8372 4.5158 4.1366 4.3247 6.1944 4.6586 2.2956 1.7451 5.7291 6.6058 4.6789 3.2447 3.3989 4.0412 7.4829 2.7836 8.4750 7.3851 5.4143 4.4400 1.6941 3.6637 1.7872 2.6418 3.2005 4.8098 4.9960 1.4888 2.4311 3.0740 1.3819 4.1209 2.0310 2.1948 1.6568 1.2848 2.8532 5.7484 2.5546 1.9707 3.7147 2.4449 2.0264 1.9935 2.1353 1.7025 2.4479 2.8993 1.6429 2.5117 1.8826 3.5502 1.1558 1.4686 1.8384 1.2898 2.8313 1.5264 1.5964 1.2383 1.4764 1.3903 1.9342 2.0718 1.5939 1.8853 1.3103 1.5111 1.3715 1.4893 1.9177 1.5907 11.6734 1.8642 3.0884 1.5357 1.4479 1.3074 1.2052 1.2543 1.2564 3.1453 1.0499 1.0439 1.0522 1.0817 1.0495 2.3323 1.1329 2.4266 10.7369 1.2901 3.2256 4.5180 12.8409 11.8892 6.6034 12.8872 1.0391 1.0359 1.0841 1.0847 1.0683 1.0859 1.0849 1.0811 1.0992 1.0653 1.1034 1.1019 1.1034 1.0883 1.0991 1.0891 1.0900 1.1101 1.0765 1.0852 1.0922 1.0797 1.0779 1.0663 0.0004 0.0012 0.0016 0.0037 0.0064 0.0078 0.0177 0.0105 0.0173 0.0218 0.0141 0.0256 0.0479 0.0389 0.0488 0.0544 0.0786 0.0744 0.0893 0.1043 0.1211 0.1088 0.1247 0.1102 0.0431 0.1335 0.0467 0.2398 0.1150 0.1480 0.0905 0.4603 0.3659 0.4431 0.3297 0.5094 0.6885 0.6067 0.5317 0.4719 0.4610 0.4278 1.1420 0.6350 0.7936 0.7513 0.8471 1.2677 0.9809 0.5140 0.4158 1.5064 1.7599 1.2985 0.9387 1.0032 1.3471 2.6021 0.9693 2.9796 2.7719 2.0842 1.7448 0.6872 1.5403 0.7972 1.1850 1.4746 2.2904 2.4147 0.7549 1.2379 1.5748 0.7157 2.1674 1.0839 1.2669 0.9579 0.7534 1.6893 3.4945 1.6011 1.2559 2.4204 1.6439 1.3789 1.3845 1.4974 1.2083 1.7490 2.0919 1.2127 1.8739 1.4577 2.9236 0.9525 1.2509 1.5925 1.1403 2.5484 1.4099 1.5147 1.1768 1.4187 1.3712 1.9204 2.1066 1.6338 1.9490 1.3657 1.6012 1.4803 1.6240 2.1017 1.7544 13.1007 2.0964 3.4775 1.7373 1.6774 1.5261 1.4250 1.4880 1.5034 3.9065 1.3867 1.3804 1.3990 1.4384 1.4049 3.1575 1.5378 3.6193 16.5407 2.0294 5.0939 7.3024 21.8548 20.3518 11.7760 25.3258 5.6592 5.6735 5.9581 5.9791 5.9451 6.0490 6.1386 6.1643 6.2723 6.1126 6.3426 6.3417 6.3706 6.3377 6.4610 6.5047 6.5320 6.6663 6.5533 6.6078 6.8546 7.8295 8.2343 9.0770 9.1437 12.6128 12.1820 0.8322 1.3376 0.8503 1.2798 1.5609 4.2868 6.2598 1.9947 1.7276 6.1967 2.6852 26.6993 18.9100 5.7843 7.6444 4.5739 1.1259 13.4960 3.2325 3.8186 4.3024 2.2484 5.4274 1.0592 9.1943 72.0688 145.3765 53.4151 3.5352 27.4810 39.2820 9.0162 6.7485 22.4499 45.6713 9.3891 7.2553 30.3895 4.3350 7.5137 8.3261 17.4948 6.8516 18.2708 11.4989 22.1470 48.0870 53.7574 9.3155 11.7031 31.3639 1.7666 11.7072 15.6740 78.2167 66.7437 4.9792 69.9244 13.4927 3.2763 12.0191 17.9455 49.5297 5.0953 10.3819 16.2593 23.1105 15.9304 11.3937 14.0050 0.1794 12.3578 7.5576 17.3756 19.9650 1.0909 19.9431 11.1558 33.7978 24.9401 30.2295 103.7043 0.4174 12.0139 14.9732 28.4141 17.3480 8.6894 28.2036 24.0227 108.7808 58.0970 7.0213 8.7191 104.4802 3.1142 20.3743 69.0062 34.4914 216.4541 52.4439 19.4315 129.6034 311.7570 77.8386 101.6954 13.6341 46.6491 8.4486 37.1386 23.8749 72.2087 615.9030 88.8662 220.5891 89.6419 166.1689 5.0481 11.0473 9.5101 57.8551 26.8098 10.3175 7.0585 2.4521 10.6597 7.9989 108.4170 14.4691 508.2108 13.2997 124.6562 99.4766 90.6003 705.7005 533.6634 427.6294 1174.6449 16.5029 30.2477 46.9317 22.9888 12.3312 81.0310 4.3291 9.0175 59.9538 7.6262 38.6342 53.5966 34.5585 0.3083 5.4968 30.5117 10.8791 7.5411 391.1207 77.8267 2.6889 146.7471 67.8935 26.2905 -0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.03 0.17 -0.09 -0.07 -0.00 0.09 -0.05 -0.06 0.11 0.04 -0.11 0.00 -0.01 0.17 -0.06 -0.01 0.23 0.04 -0.02 0.02 0.01 0.03 -0.11 0.06 0.00 -0.05 0.01 -0.01 0.03 -0.03 0.02 0.04 -0.08 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 0.04 -0.03 -0.02 0.05 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