Gaussian 16 GINC-EXP-1-41 WTGUO hexane opt TS ES64L-G16RevC.01 12-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 49 49 111 111 442 (5D, 7F) def2SVPP 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] RPBE1PBE def2SVPP FTS #p opt=(calcfc,ts,modredundant,noeigen,maxstep=5,notrust) freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bj pbe1pbe 537.9880999999998 0 1 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.05,-.2876,-.3184;1.8114,-1.1546,-1.0993;1.7191,-2.3239,-1.8372;1.0159,.44,1.3363;.3613,1.0478,2.2319;-.8796,1.2672,2.2181;-2.0038,.5855,.6436;-2.2252,-1.2258,1.5839;-1.3693,-2.131,1.4032;-.3403,-2.0404,.6706;-1.6228,2.3359,-.3614;-.5868,2.4393,-1.0676;.275,1.5288,-1.2527;-2.9598,-.1677,-1.0177;-2.3073,-.7574,-1.9161;-1.0554,-.9641,-1.9045;-.317,3.7601,-1.7329;.4581,4.2942,-1.1558;.0727,3.6027,-2.7505;-1.227,4.3762,-1.7605;1.1408,1.5167,3.4293;1.2608,.6687,4.1263;2.1453,1.8483,3.1257;.6062,2.3248,3.9492;-1.5551,-3.428,2.1407;-1.253,-4.2761,1.5075;-.9032,-3.424,3.032;-2.5984,-3.5434,2.4676;-3.0549,-1.2316,-3.1307;-2.9949,-.4494,-3.9081;-2.5974,-2.1474,-3.5338;-4.1145,-1.4017,-2.8908;3.132,-.635,-.705;3.4068,.7387,-.7915;4.1078,-1.4962,-.181;4.6487,1.2311,-.4009;2.6278,1.4101,-1.1627;5.3398,-.9957,.2357;3.8919,-2.5644,-.0788;5.6167,.367,.1173;4.8599,2.3013,-.4859;6.0889,-1.6741,.6547;6.5859,.7591,.4399;1.4615,-.9865,-2.2698;.7282,-2.7094,-2.1136;2.9518,-3.1101,-2.3208;3.3979,-3.6191,-1.492;2.6523,-3.8245,-3.0589;3.6619,-2.4329,-2.7474; g16 Output=Shaw_eth_TS_1.log nprocshared=16 mem=30GB #p opt=(calcfc,ts,modredundant,noeigen,maxstep=5,notrust) freq scrf=(s 1/5=1,8=5,9=1,10=4,11=1,18=120,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=2,72=9,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=9,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=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 hexane opt TS 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 49 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/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 R53 R54 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 2 4 7 10 13 16 3 33 44 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.1129 2.0495 2.4302 2.05 2.055 2.0482 1.3858 1.4729 1.2332 1.429 1.0986 1.54 1.265 1.2602 1.5037 2.0513 2.0527 2.0541 2.0594 1.2588 1.2664 1.5036 1.258 1.2672 1.5033 1.2572 1.269 1.5031 1.1042 1.1009 1.0992 1.1043 1.1006 1.0995 1.1007 1.1042 1.0994 1.1045 1.1003 1.0996 1.4035 1.403 1.392 1.0933 1.3936 1.0946 1.3971 1.0941 1.3956 1.0941 1.0941 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 46 46 46 46 46 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 46 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 47 48 49 48 49 49 92.9324 89.2086 95.9317 91.613 87.201 90.2193 90.0947 87.4405 87.4179 88.2318 89.3375 89.9385 119.1772 120.2498 93.3463 119.9971 117.4135 119.3501 123.0011 95.1423 121.8023 117.6382 119.8894 125.8339 116.4457 117.7038 119.3558 87.7117 87.4481 87.463 86.6504 90.0418 89.4687 89.8131 90.1757 119.6939 125.7418 117.764 116.4779 119.6617 119.8279 125.6618 117.9294 116.3949 119.6156 120.4703 125.5851 117.8595 116.5348 119.0578 108.6431 110.3052 110.7917 107.6812 108.8471 110.4871 108.63 110.334 110.713 107.8353 108.5861 110.6555 110.3965 108.6494 110.7112 107.762 110.5298 108.7067 108.5591 110.5985 110.5975 108.0034 108.393 110.6005 120.2841 120.4644 119.1861 120.2388 118.8494 120.9104 120.4035 119.787 119.7961 120.229 119.7631 120.0006 120.0467 119.8101 120.1433 119.8605 120.0932 120.0431 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 4 10 6 8 2 4 10 6 8 1 1 1 7 7 1 1 1 7 7 7 16 13 14 11 7 16 13 14 11 4 2 2 1 1 4 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5455 185.1403 174.3621 174.9111 183.3545 179.494 179.4206 180.106 180.2869 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 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 46 45 46 34 35 34 35 34 35 47 48 49 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 147.5647 -23.7345 -148.3448 57.3856 -113.9136 121.4762 -122.0351 66.6658 -57.9445 -31.9293 156.7715 32.1613 -177.1608 -0.5153 -87.942 86.8948 0.5971 -89.5468 90.1663 -179.5089 90.9421 0.7982 -179.4887 -89.1639 -89.6241 -179.768 -0.0549 90.2699 -179.6423 90.2138 -90.0731 0.2517 178.9299 86.0002 -1.1881 -89.4477 -179.4426 -86.4845 0.7093 88.9421 176.6666 0.0175 87.477 -87.4011 7.8341 -173.3758 179.1557 -2.0542 -50.9805 126.0553 137.7919 -45.1724 61.2655 -121.6987 73.8233 -166.1767 -46.1767 136.29 -103.71 16.29 -107.367 12.633 132.633 -0.0653 178.413 0.805 -177.6561 -81.8254 36.1849 159.0263 96.7812 -145.2085 -22.3671 -0.9115 86.5329 -88.3936 -0.7206 -88.4281 85.9348 -0.5837 87.1492 -87.223 -0.6287 -88.0833 86.8196 -0.0164 178.4594 1.0086 -177.4845 142.8353 -99.1955 20.1116 -38.5468 79.4224 -161.2706 1.382 -177.2074 -1.4474 177.1613 102.0418 -140.1435 -17.4819 -76.6788 41.1359 163.7975 0.8672 -177.4136 -0.5446 177.7566 93.441 -148.2333 -25.3589 -84.9963 33.3293 156.2038 179.0988 -0.4687 2.0253 -177.5421 -177.7233 0.947 -0.6553 178.0151 -1.9127 179.071 177.6457 -1.3706 -0.8327 179.2185 -179.5029 0.5483 0.4093 -178.9365 179.4233 0.0775 0.9619 -179.692 -179.0895 0.2567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 471 A 442 A 823 471 3362.0638193554 49 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. saddle point Step number 35 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03494 0.00010 0.00016 0.00019 0.00027 0.00121 0.00165 0.00242 0.00578 0.00724 0.00784 0.00803 0.00835 0.01170 0.01188 0.01229 0.01295 0.01496 0.01797 0.01833 0.01922 0.02246 0.02461 0.02525 0.02682 0.02775 0.02876 0.02972 0.03260 0.03462 0.03484 0.03625 0.03733 0.03908 0.04086 0.04209 0.04303 0.04430 0.05356 0.05370 0.05377 0.05397 0.05525 0.05561 0.05568 0.05571 0.05577 0.05860 0.05996 0.06640 0.06828 0.07301 0.08562 0.08598 0.09264 0.10196 0.10479 0.10598 0.10735 0.10928 0.11195 0.11621 0.11672 0.11993 0.12100 0.12197 0.12291 0.12296 0.12296 0.12311 0.12327 0.12604 0.12697 0.13212 0.13241 0.13251 0.13301 0.13411 0.13655 0.13768 0.13794 0.13810 0.13824 0.14132 0.14664 0.16446 0.18509 0.19123 0.19509 0.19590 0.21560 0.21604 0.21619 0.21922 0.21946 0.22192 0.22722 0.23167 0.26602 0.29767 0.31987 0.32042 0.32192 0.32229 0.32941 0.33946 0.34207 0.34220 0.34235 0.34252 0.34953 0.35009 0.35041 0.35098 0.35295 0.35315 0.35346 0.35381 0.35680 0.36206 0.36262 0.36440 0.36549 0.36706 0.41074 0.41380 0.41570 0.42998 0.43564 0.48570 0.49191 0.52935 0.53812 0.53916 0.54107 0.56593 0.60255 0.64581 0.64620 0.65633 0.75738 9.995320543e-12 0.00000000e+00 Linear search 1 2 0.00027359 0.00000011 0.00000010 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 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 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 3.94940 3.87442 4.60386 3.87497 3.88225 3.87380 2.63925 2.78301 2.37259 2.62647 2.07948 2.81238 2.39044 2.38102 2.84256 3.88161 3.88474 3.88644 3.89456 2.37827 2.39388 2.84248 2.37720 2.39425 2.84205 2.37519 2.39793 2.84149 2.08667 2.08050 2.07737 2.08701 2.07950 2.07813 2.08031 2.08669 2.07743 2.08709 2.07933 2.07798 2.65158 2.65125 2.63068 2.06588 2.63382 2.06780 2.64007 2.06773 2.63683 2.06757 2.06748 2.09131 2.08289 2.07929 1.62571 1.57519 1.65282 1.59791 1.52269 1.57230 1.57576 1.52694 1.52815 1.53671 1.56323 1.56478 2.08546 2.07056 1.71989 2.11827 2.00329 2.01158 2.23902 1.66930 2.11179 2.03242 2.09167 2.19772 2.03161 2.05352 2.08499 1.52755 1.52313 1.52162 1.51297 1.57006 1.56557 1.56772 1.57005 2.09049 2.19647 2.05560 2.03084 2.08756 2.09412 2.19532 2.05713 2.03049 2.08535 2.10112 2.19356 2.05660 2.03266 2.08030 1.89605 1.92576 1.93358 1.87954 1.89925 1.92836 1.89533 1.92712 1.93193 1.88346 1.89292 1.93171 1.92620 1.89709 1.93272 1.88006 1.92845 1.89804 1.89501 1.93053 1.93066 1.88465 1.89185 1.92978 2.10465 2.09645 2.07892 2.09947 2.07659 2.10695 2.10136 2.08964 2.09198 2.09926 2.08918 2.09460 2.09695 2.08929 2.09693 2.08978 2.09698 2.09639 1.87739 1.93329 1.96749 1.86457 1.88952 1.92740 3.14840 3.22363 3.22801 3.04052 3.04475 3.18108 3.13589 3.13033 3.14259 3.14337 2.61790 -0.38283 -2.55396 1.04535 -1.95538 2.15668 -2.08498 1.19748 -0.97365 -0.51800 2.76446 0.59334 -3.10889 -0.00679 -1.53361 1.52107 0.00988 -1.56224 1.57757 -3.13271 1.58430 0.01218 -3.13119 -1.55829 -1.56794 -3.14007 -0.00026 1.57265 -3.13417 1.57689 -1.56648 0.00642 3.13023 1.50451 -0.01806 -1.55507 -3.13781 -1.51151 0.01092 1.54786 3.10053 -0.00164 1.52554 -1.52997 0.11743 -3.00406 3.11419 -0.00730 -1.08876 1.96667 2.19646 -1.03129 0.93593 -2.29183 1.84350 -2.40782 -0.23821 2.99342 -1.25790 0.91171 -1.27779 0.75408 2.92369 -0.00494 3.10834 0.01721 -3.09575 -1.46656 0.59523 2.74047 1.64914 -2.57225 -0.42702 -0.01685 1.50626 -1.53865 -0.01107 -1.53860 1.50198 -0.01044 1.51731 -1.52337 -0.01390 -1.53713 1.50768 -0.00009 3.11527 0.01525 -3.10043 2.47595 -1.74904 0.33495 -0.68937 1.36882 -2.83037 0.02331 -3.09338 -0.02352 3.09351 1.77414 -2.45237 -0.31120 -1.34492 0.71176 2.85293 0.01750 -3.09375 -0.00934 3.10228 1.63832 -2.57983 -0.43557 -1.47574 0.58929 2.73355 3.09144 -0.03011 0.03515 -3.08639 -3.06750 0.05274 -0.01080 3.10943 -0.03305 3.12692 3.08815 -0.03507 -0.01579 3.13070 -3.13600 0.01049 0.00618 -3.12561 3.12934 -0.00245 0.01820 -3.13319 -3.12831 0.00348 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 0.00000 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 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 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 -0.00000 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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-0.00008 -0.00009 -0.00001 -0.00001 -0.00003 -0.00004 0.00073 0.00067 0.00067 0.00073 0.00068 0.00068 0.00005 0.00004 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 -0.00005 -0.00008 -0.00000 0.00003 0.00088 0.00093 0.00085 0.00085 0.00090 0.00082 -0.00002 -0.00002 -0.00004 -0.00003 0.00022 0.00021 0.00020 0.00022 0.00020 0.00020 -0.00003 -0.00004 -0.00002 -0.00001 0.00066 0.00062 0.00060 0.00064 0.00060 0.00059 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 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-0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00003 0.00004 0.00001 0.00003 0.00004 0.00001 0.00003 0.00004 0.00000 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00003 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00001 -0.00001 -0.00003 -0.00004 0.00073 0.00067 0.00067 0.00073 0.00068 0.00068 0.00005 0.00004 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 -0.00005 -0.00008 -0.00000 0.00003 0.00088 0.00093 0.00085 0.00085 0.00090 0.00082 -0.00002 -0.00002 -0.00004 -0.00003 0.00022 0.00021 0.00020 0.00022 0.00020 0.00020 -0.00003 -0.00004 -0.00002 -0.00001 0.00066 0.00062 0.00060 0.00064 0.00060 0.00059 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 3.94941 3.87442 4.60386 3.87497 3.88225 3.87380 2.63925 2.78301 2.37259 2.62647 2.07948 2.81238 2.39045 2.38102 2.84256 3.88161 3.88474 3.88644 3.89456 2.37828 2.39388 2.84247 2.37720 2.39425 2.84205 2.37519 2.39793 2.84149 2.08667 2.08050 2.07737 2.08701 2.07950 2.07813 2.08031 2.08669 2.07743 2.08709 2.07933 2.07798 2.65158 2.65125 2.63068 2.06588 2.63382 2.06780 2.64007 2.06773 2.63683 2.06757 2.06748 2.09131 2.08289 2.07930 1.62574 1.57519 1.65282 1.59789 1.52268 1.57230 1.57577 1.52695 1.52815 1.53671 1.56323 1.56478 2.08544 2.07057 1.71987 2.11829 2.00328 2.01157 2.23903 1.66929 2.11179 2.03242 2.09168 2.19772 2.03159 2.05354 2.08498 1.52755 1.52313 1.52162 1.51297 1.57006 1.56556 1.56772 1.57006 2.09049 2.19647 2.05558 2.03086 2.08756 2.09412 2.19532 2.05713 2.03049 2.08535 2.10113 2.19356 2.05662 2.03264 2.08030 1.89606 1.92575 1.93359 1.87953 1.89926 1.92835 1.89533 1.92709 1.93195 1.88343 1.89296 1.93171 1.92623 1.89707 1.93271 1.88010 1.92846 1.89799 1.89502 1.93050 1.93068 1.88462 1.89188 1.92978 2.10463 2.09647 2.07892 2.09947 2.07659 2.10695 2.10137 2.08965 2.09198 2.09926 2.08918 2.09460 2.09695 2.08929 2.09693 2.08977 2.09698 2.09639 1.87740 1.93329 1.96748 1.86457 1.88952 1.92740 3.14842 3.22363 3.22801 3.04052 3.04474 3.18108 3.13589 3.13033 3.14260 3.14338 2.61793 -0.38283 -2.55393 1.04539 -1.95537 2.15672 -2.08494 1.19749 -0.97362 -0.51796 2.76447 0.59337 -3.10886 -0.00675 -1.53357 1.52111 0.00985 -1.56227 1.57753 -3.13275 1.58426 0.01214 -3.13124 -1.55834 -1.56798 -3.14011 -0.00030 1.57260 -3.13421 1.57686 -1.56652 0.00638 3.13029 1.50455 -0.01802 -1.55503 -3.13777 -1.51144 0.01098 1.54792 3.10058 -0.00159 1.52559 -1.52992 0.11741 -3.00409 3.11421 -0.00729 -1.08876 1.96667 2.19643 -1.03133 0.93589 -2.29186 1.84342 -2.40789 -0.23829 2.99334 -1.25797 0.91163 -1.27787 0.75400 2.92360 -0.00495 3.10833 0.01718 -3.09578 -1.46583 0.59591 2.74114 1.64987 -2.57157 -0.42634 -0.01681 1.50631 -1.53860 -0.01101 -1.53855 1.50204 -0.01039 1.51737 -1.52332 -0.01385 -1.53707 1.50773 -0.00014 3.11518 0.01525 -3.10040 2.47683 -1.74811 0.33580 -0.68852 1.36972 -2.82956 0.02330 -3.09340 -0.02356 3.09348 1.77436 -2.45216 -0.31100 -1.34470 0.71197 2.85312 0.01748 -3.09379 -0.00937 3.10227 1.63898 -2.57921 -0.43496 -1.47510 0.58990 2.73414 3.09145 -0.03010 0.03516 -3.08639 -3.06751 0.05272 -0.01081 3.10942 -0.03305 3.12692 3.08815 -0.03507 -0.01579 3.13070 -3.13599 0.01050 0.00617 -3.12562 3.12934 -0.00245 0.01820 -3.13319 -3.12831 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001628 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.871507e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 2 4 7 10 13 16 3 33 44 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.0899 2.0503 2.4363 2.0505 2.0544 2.0499 1.3966 1.4727 1.2555 1.3899 1.1004 1.4882 1.265 1.26 1.5042 2.0541 2.0557 2.0566 2.0609 1.2585 1.2668 1.5042 1.258 1.267 1.5039 1.2569 1.2689 1.5037 1.1042 1.101 1.0993 1.1044 1.1004 1.0997 1.1009 1.1042 1.0993 1.1044 1.1003 1.0996 1.4032 1.403 1.3921 1.0932 1.3938 1.0942 1.3971 1.0942 1.3954 1.0941 1.0941 1.1067 1.1022 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 46 46 46 46 46 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 46 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 47 48 49 48 49 49 93.1464 90.2519 94.6997 91.5537 87.2435 90.0863 90.2846 87.4875 87.5566 88.0471 89.5664 89.6552 119.4881 118.6346 98.5425 121.3681 114.7801 115.2551 128.2865 95.6437 120.9967 116.4493 119.8441 125.9202 116.4028 117.6582 119.4611 87.5221 87.2689 87.1822 86.6866 89.9578 89.7006 89.8237 89.9575 119.7761 125.8485 117.7773 116.3585 119.6083 119.9843 125.7827 117.8646 116.3385 119.4817 120.3855 125.6816 117.8346 116.4627 119.1924 108.6359 110.3377 110.7861 107.6895 108.819 110.4866 108.5942 110.4156 110.6917 107.9144 108.4565 110.679 110.363 108.6952 110.7369 107.7196 110.492 108.7498 108.5763 110.6109 110.6188 107.9823 108.3947 110.5684 120.5873 120.1178 119.1136 120.2905 118.98 120.7194 120.3993 119.7277 119.8616 120.2788 119.701 120.0118 120.1463 119.7076 120.1454 119.7353 120.1481 120.1142 107.5666 110.7695 112.7289 106.832 108.2618 110.432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A99 A100 A101 A102 A103 A104 A105 A106 A107 2 4 10 6 8 2 4 10 6 1 1 1 7 7 1 1 1 7 7 16 13 14 11 7 16 13 14 4 2 2 1 1 4 2 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.3899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.7001 184.9516 174.2087 174.4511 182.2626 179.6734 179.3547 180.0574 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 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 46 45 46 34 35 34 35 34 35 47 48 49 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 149.9944 -21.9345 -146.3309 59.8941 -112.0347 123.5688 -119.4607 68.6105 -55.7859 -29.679 158.3922 33.9958 -178.1264 -0.389 -87.8694 87.151 0.5663 -89.5096 90.3883 -179.4911 90.7739 0.6979 -179.4042 -89.2835 -89.8366 -179.9126 -0.0147 90.106 -179.5746 90.3494 -89.7527 0.3679 179.349 86.2022 -1.0349 -89.0991 -179.7835 -86.603 0.6259 88.6859 177.6472 -0.0938 87.407 -87.6607 6.728 -172.1202 178.4298 -0.4184 -62.3812 112.682 125.8481 -59.0887 53.6247 -131.3121 105.6248 -137.958 -13.6485 171.5102 -72.0726 52.2369 -73.2117 43.2055 167.5151 -0.2828 178.0945 0.9859 -177.3732 -84.0278 34.1043 157.0173 94.4885 -147.3793 -24.4663 -0.9656 86.3026 -88.1581 -0.6342 -88.1555 86.0571 -0.5982 86.9357 -87.2829 -0.7966 -88.0711 86.3834 -0.0051 178.4917 0.8739 -177.6418 141.8616 -100.2126 19.1914 -39.4982 78.4276 -162.1685 1.3358 -177.2376 -1.3477 177.2451 101.6506 -140.5103 -17.8307 -77.0581 40.781 163.4606 1.0029 -177.2587 -0.5352 177.7476 93.8691 -147.8132 -24.9561 -84.5537 33.764 156.6211 177.1264 -1.725 2.0141 -176.8373 -175.7547 3.0218 -0.6189 178.1575 -1.8934 179.1593 176.9378 -2.0095 -0.9048 179.3759 -179.6796 0.6011 0.3539 -179.0844 179.2979 -0.1404 1.0427 -179.5188 -179.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3(BJ) -0.0631574534 PCM UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 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2.807289 3.119289 1.100315 1.788455 1.808959 0.000000 C17H22O8Rh2 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 0 537.9880999999998 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0.2188481 0.1331407 0.1255302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 468 468 468 468 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 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 467 468 468 468 MxSgAt= 49 MxSgA2= 49. 1 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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 45. Defaulting to unpruned grid for atomic number 45. 15100 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 144 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 1.28D-01 1.09D-01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 3.66D-02 3.94D-02. 144 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 5.75D-04 4.43D-03. 144 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.77D-06 2.34D-04. 144 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 1.38D-08 1.79D-05. 142 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 2.87D-11 7.71D-07. 58 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 4.74D-14 2.42D-08. 1 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 3.57D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 921 with 150 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 525.919 -51.596 414.094 2.866 3.815 325.142 -2.81065792e+00 1.82534212e+00 -7.91425068e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 45 6 6 8 6 8 45 8 6 8 8 6 8 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 6 1 1 1 0.000939490 -0.001418965 0.001245790 -0.006869521 0.004229079 -0.000016599 0.027665763 -0.017191676 -0.007492403 0.000043145 0.000138199 0.000312926 -0.000066188 -0.000174855 -0.000365285 0.000267092 0.000029852 0.000422990 -0.000987057 0.000617828 0.000201235 -0.000044523 -0.000132094 -0.000001025 0.000105467 0.000252245 -0.000243818 0.000025401 -0.000197845 0.000152144 -0.000164884 0.000207853 -0.000136516 0.000124235 -0.000483406 0.000102870 0.000108845 0.000290699 -0.000305416 -0.000264450 -0.000146598 -0.000331129 0.000475381 0.000045472 0.000298938 -0.000359361 -0.000016845 -0.000401220 0.000032768 0.000075287 -0.000024748 0.000003178 0.000018035 -0.000014039 0.000011923 0.000011309 -0.000016417 -0.000013495 0.000029792 -0.000012516 0.000031935 0.000005693 0.000061354 0.000016655 0.000016028 0.000019793 0.000010405 0.000017500 0.000041494 0.000012444 0.000020038 0.000029508 0.000013473 -0.000060490 0.000062182 -0.000004710 -0.000013274 0.000007188 -0.000005130 -0.000023743 0.000017636 -0.000000629 -0.000037736 0.000010300 -0.000043062 0.000005625 -0.000075112 -0.000017458 -0.000016489 -0.000014758 -0.000016947 -0.000010336 -0.000014988 -0.000035621 -0.000022151 -0.000022497 -0.000839641 0.001496921 -0.001024536 0.000450766 -0.000476374 -0.000579894 0.001554659 0.002085483 0.005110987 0.000316931 0.000103138 0.000214302 -0.000091873 -0.000115109 0.000101315 -0.000628409 0.000029085 0.000695335 0.002328114 0.004919365 0.003467684 0.000036025 0.000319320 -0.000182040 0.000008675 0.000036464 0.000100930 -0.000007356 -0.000025232 -0.000023061 0.000091433 -0.000016548 -0.000183153 0.000743080 0.003603149 0.002173723 -0.001121488 0.002234060 0.001529693 -0.044771377 0.014544628 0.004308901 0.008603246 -0.012762194 0.012740212 -0.005021438 -0.015474850 -0.015292076 0.017354093 0.013434660 -0.006656187 0.044771377 0.005806304 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -1481.77905048708 -1481.77905119248 -0.000000705398 -1481.77905120216 -0.000000009682 -1481.77905120324 -0.000000001081 -1481.77905120365 -0.000000000403 -1481.77905120371 -0.000000000061 -1481.77905120 6 1.331167370157e+03 -1.015039142876e+04 3.971536491497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026074132 LenY= 4025851820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT60936.300S 2023-10-12T16:21:01.000 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 21 25 29 33 34 35 36 38 40 46 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C 0.148982 0.159778 -0.049340 -0.371688 0.343615 -0.380861 0.516342 -0.378043 0.346390 -0.377073 -0.375670 0.346539 -0.382832 -0.375055 0.347212 -0.391693 0.136413 0.136560 0.136516 0.138953 0.051499 0.040456 -0.031487 0.000314 0.003857 0.017500 0.242816 -0.00000 -19.22668 -19.22344 -19.22315 -19.22211 -19.22092 -19.22057 -19.22054 -19.21898 -10.36165 -10.35940 -10.35903 -10.35691 -10.31177 -10.28274 -10.25767 -10.24803 -10.24574 -10.24299 -10.24230 -10.24181 -10.24089 -10.23128 -10.23001 -10.22978 -10.22798 -3.30283 -3.25318 -2.04607 -2.04493 -2.03778 -2.00345 -2.00305 -1.97826 -1.10813 -1.10247 -1.10128 -1.09954 -1.01635 -1.01136 -1.00906 -1.00799 -0.90213 -0.86813 -0.78046 -0.76846 -0.75759 -0.75550 -0.75375 -0.75247 -0.73902 -0.64183 -0.62747 -0.58330 -0.57803 -0.57290 -0.56120 -0.55979 -0.54027 -0.53291 -0.52946 -0.50854 -0.50498 -0.50049 -0.49863 -0.49461 -0.49366 -0.49099 -0.48821 -0.48247 -0.48042 -0.48029 -0.47459 -0.47052 -0.46307 -0.44786 -0.43889 -0.42003 -0.41874 -0.41788 -0.41651 -0.41271 -0.40972 -0.39998 -0.39802 -0.39767 -0.38947 -0.38815 -0.38140 -0.37665 -0.36445 -0.36303 -0.35747 -0.35300 -0.33444 -0.33318 -0.33290 -0.33054 -0.32894 -0.32840 -0.31567 -0.31489 -0.30710 -0.27868 -0.27504 -0.27372 -0.27182 -0.26631 -0.22400 -0.21591 -0.21394 -0.21278 -0.05866 -0.04720 -0.03928 -0.01203 -0.01063 0.01098 0.01401 0.01698 0.02278 0.02831 0.03319 0.04340 0.06319 0.06350 0.06647 0.07832 0.09142 0.09996 0.10665 0.11392 0.12244 0.12607 0.13042 0.13552 0.14101 0.14401 0.14646 0.14690 0.14865 0.14992 0.15152 0.15384 0.15930 0.16060 0.16781 0.17098 0.17302 0.17944 0.18531 0.19719 0.20627 0.20967 0.22545 0.23329 0.23500 0.24099 0.24726 0.25210 0.27025 0.29394 0.29636 0.31110 0.31637 0.32494 0.33241 0.34925 0.35254 0.37561 0.37933 0.38662 0.39098 0.39383 0.39538 0.39873 0.41515 0.41849 0.42101 0.42528 0.43031 0.43555 0.44012 0.45141 0.45485 0.45631 0.46789 0.47274 0.47765 0.48024 0.49160 0.49577 0.49887 0.49969 0.50701 0.51529 0.52277 0.53370 0.53922 0.54176 0.54975 0.55505 0.56088 0.56380 0.56579 0.56710 0.57229 0.57816 0.58827 0.60566 0.60799 0.61439 0.61881 0.62769 0.62984 0.63139 0.63729 0.64264 0.65409 0.65716 0.66469 0.66663 0.66955 0.67302 0.67702 0.68215 0.69070 0.69547 0.69805 0.69891 0.70429 0.70844 0.71010 0.71139 0.71785 0.71886 0.72140 0.72435 0.72497 0.73005 0.73092 0.73344 0.73449 0.73737 0.73867 0.74538 0.75019 0.75634 0.75790 0.76338 0.76966 0.77728 0.78100 0.78678 0.78874 0.79618 0.80308 0.81454 0.83413 0.84591 0.85098 0.85492 0.85819 0.87332 0.87616 0.89964 0.90485 0.91845 0.94442 0.96378 0.97900 1.01138 1.02966 1.04132 1.06844 1.07236 1.09696 1.10036 1.12311 1.14724 1.15090 1.15922 1.16498 1.17089 1.18602 1.19576 1.20516 1.22440 1.23087 1.24040 1.25003 1.26260 1.27376 1.29578 1.30858 1.32811 1.34235 1.35291 1.35572 1.37426 1.37931 1.39895 1.43569 1.44240 1.46122 1.47418 1.47829 1.48432 1.49383 1.50605 1.50995 1.51790 1.52483 1.53811 1.55618 1.55720 1.60179 1.60250 1.60971 1.61165 1.61378 1.63303 1.64722 1.65384 1.68230 1.70557 1.72991 1.75007 1.75412 1.76663 1.77470 1.78895 1.79696 1.80017 1.80748 1.82063 1.82916 1.83503 1.83949 1.85109 1.86919 1.88201 1.89850 1.90573 1.93869 1.95386 1.96462 1.98688 1.99031 2.00532 2.01573 2.02562 2.03023 2.03934 2.07586 2.08527 2.09142 2.09950 2.10633 2.11114 2.12098 2.13647 2.14126 2.14448 2.15628 2.15722 2.17313 2.19083 2.20970 2.22298 2.23148 2.23321 2.26194 2.26691 2.27847 2.28282 2.29282 2.30745 2.30939 2.33199 2.35561 2.36554 2.42102 2.43235 2.43903 2.44197 2.46729 2.46909 2.47389 2.52297 2.55437 2.61599 2.62950 2.63077 2.63650 2.64153 2.65176 2.67049 2.67462 2.68520 2.69161 2.71024 2.72430 2.73369 2.77081 2.77873 2.79032 2.79482 2.82436 2.82708 2.83234 2.83527 2.87101 2.89473 2.91825 2.95958 2.96679 2.96784 2.97490 3.07105 3.08483 3.08924 3.09714 3.11112 3.19213 3.20214 3.20598 3.20731 3.37062 3.37130 3.37737 3.38144 3.40609 3.57680 3.57909 3.58287 3.58716 3.66385 3.66691 3.67923 3.68759 48.71976 48.92395 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 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.147320 -0.195517 -0.231592 -0.371102 0.343555 -0.381190 0.518240 -0.377787 0.349118 -0.378709 -0.376136 0.345213 -0.382322 -0.374901 0.348420 -0.390840 -0.347152 0.170277 0.157540 0.153994 -0.345176 0.169372 0.157681 0.153277 -0.346511 0.157404 0.170329 0.153827 -0.346005 0.171766 0.155109 0.156537 0.046631 -0.104051 -0.131260 -0.108599 0.133792 -0.108334 0.112112 -0.101341 0.111035 0.112897 0.114110 0.324111 0.218088 -0.288625 0.185233 0.171306 0.178857 -0.00000 -2.80458258e+00 2.14975173e+00 -7.62291845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1285 5.4641 -1.9376 9.1884 -180.6086 -158.4609 -167.2587 2.1344 -4.1950 0.2904 -11.8325 10.3151 1.5174 2.1344 -4.1950 0.2904 52.8080 29.7756 13.2436 3.3179 19.9771 7.8608 49.7036 -3.7062 -14.4402 -0.9132 -6465.2160 -3138.0953 -2653.8501 43.2030 -129.0672 -113.2785 -36.7877 -15.7717 42.4623 -1522.9248 -1564.9589 -931.5263 -2.2289 18.7233 18.5698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1481.7790512 7.09E-9 2.644E-6 -8.2535754,6.3337831,1.9197923,1.1969832,4.3063191,2.2565196 C01 [X(C17H22O8Rh2)] 2.5794318 -1.7444276 -1.8362213 -0.000000092 0.000001565 -0.000000577 0.000001321 -0.000001733 0.000000287 -0.000002133 -0.000002392 -0.000001486 0.000000158 0.000001211 0.000000039 0.000001210 0.000003364 -0.000001709 0.000000912 0.000004582 -0.000001672 0.000000500 0.000003025 -0.000000713 -0.000000899 0.000004299 0.000001017 -0.000000394 0.000003692 0.000002601 -0.000001559 0.000001803 0.000001896 0.000001829 0.000001829 -0.000002838 0.000002562 0.000000008 -0.000003200 0.000001302 -0.000000635 -0.000002265 0.000000511 0.000001997 -0.000000348 -0.000000242 0.000001080 0.000000084 -0.000000540 -0.000000844 0.000001014 0.000002987 -0.000000679 -0.000004496 0.000003699 -0.000000672 -0.000004902 0.000003211 -0.000002066 -0.000004094 0.000003723 0.000000010 -0.000004989 0.000001568 0.000003834 -0.000002157 0.000000987 0.000004257 -0.000001105 0.000001469 0.000002774 -0.000002433 0.000001939 0.000004391 -0.000002753 -0.000001780 0.000004619 0.000003698 -0.000003389 0.000003518 0.000004112 -0.000002902 0.000005035 0.000003430 -0.000002797 0.000005437 0.000003296 -0.000000694 0.000000172 0.000000944 -0.000000163 -0.000000891 0.000000222 -0.000001456 -0.000000807 0.000002029 -0.000000857 0.000001057 0.000001262 -0.000000418 -0.000004409 0.000004794 0.000000248 -0.000003122 -0.000000421 0.000000783 -0.000000532 0.000002434 0.000001273 -0.000003076 -0.000001588 0.000001317 -0.000002891 -0.000002029 -0.000000652 -0.000002604 0.000000251 -0.000000663 0.000001978 0.000004239 0.000000785 -0.000003051 -0.000001086 0.000002062 -0.000003717 -0.000002858 -0.000000928 -0.000002458 0.000001295 0.000000941 -0.000003441 -0.000001300 0.000000091 -0.000002714 0.000001716 -0.000001551 -0.000001695 0.000001395 -0.000005220 -0.000011182 0.000003351 -0.000002193 -0.000000263 0.000000314 -0.000003415 -0.000005766 0.000004045 -0.000002452 -0.000003899 0.000001255 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.08,-.3088,-.3207;1.8162,-1.1354,-1.1395;1.7236,-2.2786,-1.9363;1.0661,.4184,1.3232;.4211,1.0239,2.2273;-.8193,1.2452,2.2284;-1.968,.5663,.6668;-2.173,-1.2493,1.6089;-1.3172,-2.1523,1.4188;-.2952,-2.0612,.6757;-1.5937,2.3123,-.3535;-.566,2.4126,-1.0721;.2953,1.5034,-1.2641;-2.9444,-.1874,-.9843;-2.3009,-.7739,-1.8907;-1.0488,-.9801,-1.8946;-.3057,3.7315,-1.7463;.4705,4.2719,-1.1765;.0783,3.571,-2.7655;-1.2183,4.3438,-1.771;1.2139,1.4861,3.4192;1.3043,.6452,4.1295;2.2288,1.7818,3.1139;.7033,2.3173,3.9269;-1.4923,-3.4508,2.1574;-1.211,-4.2985,1.5139;-.818,-3.4544,3.0318;-2.5278,-3.5619,2.5093;-3.0615,-1.2457,-3.0989;-3.004,-.4649,-3.8779;-2.6122,-2.1644,-3.5051;-4.1198,-1.4106,-2.8502;3.1209,-.6015,-.7134;3.4606,.7369,-.963;3.9963,-1.3992,.0386;4.6705,1.2512,-.5052;2.7533,1.3708,-1.5042;5.1934,-.872,.52;3.7273,-2.4354,.2649;5.5392,.4506,.2406;4.9318,2.2924,-.7171;5.863,-1.5012,1.114;6.4827,.8615,.612;1.549,-.9647,-2.3543;.6995,-2.6044,-2.1729;2.8276,-3.1156,-2.48;2.8568,-4.0528,-1.8923;2.624,-3.4004,-3.5251;3.8104,-2.6274,-2.3994; Gaussian 16 GINC-EXP-1-41 WTGUO hexane opt TS ES64L-G16RevC.01 141 C1[X(C17H22O8Rh2)] RPBE1PBE def2SVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.08,-.3088,-.3207;1.8161,-1.1354,-1.1395;1.7236,-2.2786,-1.9363;1.0661,.4184,1.3232;.4211,1.0239,2.2273;-.8193,1.2452,2.2284;-1.968,.5663,.6668;-2.173,-1.2493,1.6089;-1.3172,-2.1523,1.4188;-.2952,-2.0612,.6757;-1.5937,2.3123,-.3535;-.566,2.4126,-1.0721;.2953,1.5034,-1.2641;-2.9444,-.1874,-.9843;-2.3009,-.7739,-1.8907;-1.0488,-.9801,-1.8946;-.3057,3.7315,-1.7463;.4705,4.2719,-1.1765;.0783,3.571,-2.7655;-1.2183,4.3438,-1.771;1.2139,1.4861,3.4192;1.3043,.6452,4.1295;2.2288,1.7818,3.1139;.7033,2.3173,3.9269;-1.4923,-3.4508,2.1574;-1.211,-4.2985,1.5139;-.818,-3.4544,3.0318;-2.5278,-3.5619,2.5093;-3.0615,-1.2457,-3.0989;-3.004,-.4649,-3.8779;-2.6122,-2.1644,-3.5051;-4.1198,-1.4106,-2.8502;3.1209,-.6015,-.7134;3.4606,.7369,-.963;3.9963,-1.3992,.0386;4.6705,1.2512,-.5052;2.7533,1.3708,-1.5042;5.1934,-.872,.52;3.7273,-2.4354,.2649;5.5392,.4506,.2406;4.9318,2.2924,-.7171;5.863,-1.5012,1.114;6.4827,.8615,.612;1.549,-.9647,-2.3543;.6995,-2.6044,-2.1729;2.8276,-3.1156,-2.48;2.8568,-4.0528,-1.8923;2.624,-3.4004,-3.5251;3.8104,-2.6274,-2.3994; hexane opt TS 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 49 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 229.5000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 229.5000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/wtguo/job_25674289/Gau-377054.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 R53 R54 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 2 4 7 10 13 16 3 33 44 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.0899 2.0503 2.4363 2.0505 2.0544 2.0499 1.3966 1.4727 1.2555 1.3899 1.1004 1.4882 1.265 1.26 1.5042 2.0541 2.0557 2.0566 2.0609 1.2585 1.2668 1.5042 1.258 1.267 1.5039 1.2569 1.2689 1.5037 1.1042 1.101 1.0993 1.1044 1.1004 1.0997 1.1009 1.1042 1.0993 1.1044 1.1003 1.0996 1.4032 1.403 1.3921 1.0932 1.3938 1.0942 1.3971 1.0942 1.3954 1.0941 1.0941 1.1067 1.1022 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 46 46 46 46 46 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 46 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 47 48 49 48 49 49 93.1464 90.2519 94.6997 91.5537 87.2435 90.0863 90.2846 87.4875 87.5566 88.0471 89.5664 89.6552 119.4881 118.6346 98.5425 121.3681 114.7801 115.2551 128.2865 95.6437 120.9967 116.4493 119.8441 125.9202 116.4028 117.6582 119.4611 87.5221 87.2689 87.1822 86.6866 89.9578 89.7006 89.8237 89.9575 119.7761 125.8485 117.7773 116.3585 119.6083 119.9843 125.7827 117.8646 116.3385 119.4817 120.3855 125.6816 117.8346 116.4627 119.1924 108.6359 110.3377 110.7861 107.6895 108.819 110.4866 108.5942 110.4156 110.6917 107.9144 108.4565 110.679 110.363 108.6952 110.7369 107.7196 110.492 108.7498 108.5763 110.6109 110.6188 107.9823 108.3947 110.5684 120.5873 120.1178 119.1136 120.2905 118.98 120.7194 120.3993 119.7277 119.8616 120.2788 119.701 120.0118 120.1463 119.7076 120.1454 119.7353 120.1481 120.1142 107.5666 110.7695 112.7289 106.832 108.2618 110.432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 4 10 6 8 2 4 10 6 8 1 1 1 7 7 1 1 1 7 7 7 16 13 14 11 7 16 13 14 11 4 2 2 1 1 4 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.3899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.7001 184.9516 174.2087 174.4511 182.2626 179.6734 179.3547 180.0574 180.1021 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 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 46 45 46 34 35 34 35 34 35 47 48 49 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 149.9944 -21.9345 -146.3309 59.8941 -112.0347 123.5688 -119.4607 68.6105 -55.7859 -29.679 158.3922 33.9958 -178.1264 -0.389 -87.8694 87.151 0.5663 -89.5096 90.3883 -179.4911 90.7739 0.6979 -179.4042 -89.2835 -89.8366 -179.9126 -0.0147 90.106 -179.5746 90.3494 -89.7527 0.3679 179.349 86.2022 -1.0349 -89.0991 -179.7835 -86.603 0.6259 88.6859 177.6472 -0.0938 87.407 -87.6607 6.728 -172.1202 178.4298 -0.4184 -62.3812 112.682 125.8481 -59.0887 53.6247 -131.3121 105.6248 -137.958 -13.6485 171.5102 -72.0726 52.2369 -73.2117 43.2055 167.5151 -0.2828 178.0945 0.9859 -177.3732 -84.0278 34.1043 157.0173 94.4885 -147.3793 -24.4663 -0.9656 86.3026 -88.1581 -0.6342 -88.1555 86.0571 -0.5982 86.9357 -87.2829 -0.7966 -88.0711 86.3834 -0.0051 178.4917 0.8739 -177.6418 141.8616 -100.2126 19.1914 -39.4982 78.4276 -162.1685 1.3358 -177.2376 -1.3477 177.2451 101.6506 -140.5103 -17.8307 -77.0581 40.781 163.4606 1.0029 -177.2587 -0.5352 177.7476 93.8691 -147.8132 -24.9561 -84.5537 33.764 156.6211 177.1264 -1.725 2.0141 -176.8373 -175.7547 3.0218 -0.6189 178.1575 -1.8934 179.1593 176.9378 -2.0095 -0.9048 179.3759 -179.6796 0.6011 0.3539 -179.0844 179.2979 -0.1404 1.0427 -179.5188 -179.2392 0.1993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02595 0.00011 0.00018 0.00018 0.00024 0.00119 0.00151 0.00202 0.00511 0.00713 0.00772 0.00785 0.00796 0.01179 0.01200 0.01239 0.01268 0.01605 0.01799 0.01827 0.02040 0.02209 0.02452 0.02527 0.02663 0.02741 0.02895 0.03007 0.03275 0.03439 0.03452 0.03574 0.03725 0.03799 0.04009 0.04110 0.04176 0.04413 0.05357 0.05366 0.05374 0.05375 0.05545 0.05559 0.05567 0.05576 0.05590 0.05865 0.05960 0.06653 0.07300 0.07462 0.08569 0.08584 0.09431 0.10282 0.10465 0.10566 0.10748 0.10985 0.11259 0.11583 0.11820 0.11920 0.12088 0.12217 0.12265 0.12273 0.12282 0.12287 0.12291 0.12669 0.12801 0.13165 0.13193 0.13202 0.13214 0.13366 0.13488 0.13736 0.13776 0.13801 0.13814 0.13935 0.14588 0.16156 0.17742 0.19114 0.19187 0.19323 0.21501 0.21543 0.21567 0.21906 0.21913 0.22168 0.22430 0.22925 0.23097 0.30783 0.31924 0.32120 0.32145 0.32341 0.32858 0.33599 0.34046 0.34199 0.34205 0.34233 0.34245 0.34680 0.34944 0.34965 0.35079 0.35087 0.35163 0.35254 0.35268 0.35315 0.35357 0.35377 0.36111 0.36264 0.36295 0.36454 0.36645 0.43046 0.43433 0.45306 0.48736 0.49240 0.52970 0.53828 0.53952 0.54100 0.56595 0.60294 0.64606 0.64694 0.65623 R10 R9 D53 D54 A15 1 -0.53919 0.33823 0.29075 0.28759 0.26501 A21 D45 D52 R1 D51 Angle between quadratic step and forces= 86.18 degrees. 1 2 0.00036716 0.00000019 0.00000018 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 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 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 3.94940 3.87442 4.60386 3.87497 3.88225 3.87380 2.63925 2.78301 2.37259 2.62647 2.07948 2.81238 2.39044 2.38102 2.84256 3.88161 3.88474 3.88644 3.89456 2.37827 2.39388 2.84248 2.37720 2.39425 2.84205 2.37519 2.39793 2.84149 2.08667 2.08050 2.07737 2.08701 2.07950 2.07813 2.08031 2.08669 2.07743 2.08709 2.07933 2.07798 2.65158 2.65125 2.63068 2.06588 2.63382 2.06780 2.64007 2.06773 2.63683 2.06757 2.06748 2.09131 2.08289 2.07929 1.62571 1.57519 1.65282 1.59791 1.52269 1.57230 1.57576 1.52694 1.52815 1.53671 1.56323 1.56478 2.08546 2.07056 1.71989 2.11827 2.00329 2.01158 2.23902 1.66930 2.11179 2.03242 2.09167 2.19772 2.03161 2.05352 2.08499 1.52755 1.52313 1.52162 1.51297 1.57006 1.56557 1.56772 1.57005 2.09049 2.19647 2.05560 2.03084 2.08756 2.09412 2.19532 2.05713 2.03049 2.08535 2.10112 2.19356 2.05660 2.03266 2.08030 1.89605 1.92576 1.93358 1.87954 1.89925 1.92836 1.89533 1.92712 1.93193 1.88346 1.89292 1.93171 1.92620 1.89709 1.93272 1.88006 1.92845 1.89804 1.89501 1.93053 1.93066 1.88465 1.89185 1.92978 2.10465 2.09645 2.07892 2.09947 2.07659 2.10695 2.10136 2.08964 2.09198 2.09926 2.08918 2.09460 2.09695 2.08929 2.09693 2.08978 2.09698 2.09639 1.87739 1.93329 1.96749 1.86457 1.88952 1.92740 3.14840 3.22363 3.22801 3.04052 3.04475 3.18108 3.13589 3.13033 3.14259 3.14337 2.61790 -0.38283 -2.55396 1.04535 -1.95538 2.15668 -2.08498 1.19748 -0.97365 -0.51800 2.76446 0.59334 -3.10889 -0.00679 -1.53361 1.52107 0.00988 -1.56224 1.57757 -3.13271 1.58430 0.01218 -3.13119 -1.55829 -1.56794 -3.14007 -0.00026 1.57265 -3.13417 1.57689 -1.56648 0.00642 3.13023 1.50451 -0.01806 -1.55507 -3.13781 -1.51151 0.01092 1.54786 3.10053 -0.00164 1.52554 -1.52997 0.11743 -3.00406 3.11419 -0.00730 -1.08876 1.96667 2.19646 -1.03129 0.93593 -2.29183 1.84350 -2.40782 -0.23821 2.99342 -1.25790 0.91171 -1.27779 0.75408 2.92369 -0.00494 3.10834 0.01721 -3.09575 -1.46656 0.59523 2.74047 1.64914 -2.57225 -0.42702 -0.01685 1.50626 -1.53865 -0.01107 -1.53860 1.50198 -0.01044 1.51731 -1.52337 -0.01390 -1.53713 1.50768 -0.00009 3.11527 0.01525 -3.10043 2.47595 -1.74904 0.33495 -0.68937 1.36882 -2.83037 0.02331 -3.09338 -0.02352 3.09351 1.77414 -2.45237 -0.31120 -1.34492 0.71176 2.85293 0.01750 -3.09375 -0.00934 3.10228 1.63832 -2.57983 -0.43557 -1.47574 0.58929 2.73355 3.09144 -0.03011 0.03515 -3.08639 -3.06750 0.05274 -0.01080 3.10943 -0.03305 3.12692 3.08815 -0.03507 -0.01579 3.13070 -3.13600 0.01049 0.00618 -3.12561 3.12934 -0.00245 0.01820 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-0.00003 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 3.94943 3.87442 4.60386 3.87497 3.88225 3.87380 2.63925 2.78302 2.37259 2.62646 2.07948 2.81239 2.39045 2.38102 2.84256 3.88161 3.88474 3.88644 3.89456 2.37828 2.39388 2.84247 2.37720 2.39426 2.84205 2.37519 2.39793 2.84149 2.08667 2.08050 2.07737 2.08701 2.07951 2.07812 2.08030 2.08669 2.07744 2.08709 2.07932 2.07798 2.65159 2.65125 2.63067 2.06588 2.63382 2.06779 2.64007 2.06773 2.63683 2.06757 2.06748 2.09130 2.08288 2.07930 1.62574 1.57521 1.65279 1.59790 1.52268 1.57229 1.57577 1.52695 1.52815 1.53671 1.56324 1.56477 2.08545 2.07053 1.71985 2.11833 2.00327 2.01157 2.23904 1.66929 2.11179 2.03242 2.09168 2.19772 2.03158 2.05356 2.08498 1.52756 1.52312 1.52162 1.51297 1.57006 1.56556 1.56773 1.57005 2.09049 2.19647 2.05557 2.03087 2.08755 2.09412 2.19532 2.05712 2.03049 2.08535 2.10113 2.19356 2.05660 2.03266 2.08030 1.89604 1.92577 1.93358 1.87954 1.89924 1.92836 1.89534 1.92707 1.93196 1.88341 1.89299 1.93171 1.92625 1.89706 1.93270 1.88011 1.92847 1.89797 1.89501 1.93053 1.93066 1.88465 1.89184 1.92978 2.10460 2.09650 2.07892 2.09947 2.07659 2.10695 2.10137 2.08965 2.09197 2.09926 2.08918 2.09460 2.09695 2.08929 2.09693 2.08977 2.09698 2.09639 1.87741 1.93329 1.96747 1.86457 1.88952 1.92741 3.14841 3.22363 3.22801 3.04052 3.04474 3.18105 3.13589 3.13034 3.14261 3.14338 2.61812 -0.38272 -2.55376 1.04559 -1.95525 2.15689 -2.08475 1.19760 -0.97345 -0.51777 2.76458 0.59353 -3.10897 -0.00684 -1.53367 1.52102 0.00991 -1.56221 1.57759 -3.13269 1.58432 0.01219 -3.13119 -1.55829 -1.56792 -3.14005 -0.00024 1.57266 -3.13414 1.57692 -1.56646 0.00644 3.13022 1.50448 -0.01809 -1.55510 -3.13783 -1.51150 0.01092 1.54786 3.10055 -0.00165 1.52554 -1.52998 0.11738 -3.00412 3.11425 -0.00725 -1.08883 1.96661 2.19628 -1.03146 0.93575 -2.29200 1.84334 -2.40797 -0.23837 2.99327 -1.25805 0.91156 -1.27795 0.75392 2.92352 -0.00488 3.10842 0.01718 -3.09580 -1.46536 0.59635 2.74157 1.65036 -2.57111 -0.42590 -0.01687 1.50624 -1.53866 -0.01107 -1.53861 1.50198 -0.01047 1.51730 -1.52340 -0.01393 -1.53715 1.50765 -0.00011 3.11519 0.01529 -3.10035 2.47718 -1.74774 0.33614 -0.68819 1.37008 -2.82923 0.02335 -3.09333 -0.02354 3.09348 1.77388 -2.45262 -0.31144 -1.34516 0.71153 2.85271 0.01753 -3.09372 -0.00935 3.10227 1.63815 -2.57999 -0.43572 -1.47591 0.58913 2.73340 3.09146 -0.03009 0.03516 -3.08639 -3.06752 0.05270 -0.01081 3.10940 -0.03305 3.12692 3.08815 -0.03507 -0.01579 3.13070 -3.13598 0.01051 0.00617 -3.12561 3.12933 -0.00245 0.01820 -3.13319 -3.12831 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.002243 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.811163e-09 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 471 A 442 A 442 823 471 111 111 3365.9714486272 49 49 49 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0629327228 PCM UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.089931 0.000000 3.031826 1.396631 0.000000 2.050254 3.006946 4.281473 0.000000 2.895680 4.236083 5.471731 1.264969 0.000000 3.117980 4.894468 6.019080 2.248949 1.259981 0.000000 2.436257 4.525287 5.338348 3.107808 2.890072 2.054059 0.000000 3.111919 4.845617 5.367666 3.654381 3.504213 2.904979 2.055715 0.000000 2.894179 4.170913 4.529810 3.506738 3.709932 3.527904 2.894738 1.258528 0.000000 2.050545 2.934319 3.308468 2.901886 3.526891 3.690266 3.114817 2.248557 1.266787 0.000000 3.110046 4.912338 5.881013 3.670485 3.518475 2.899080 2.056615 4.107508 4.811396 4.676849 0.000000 2.896171 4.274024 5.291206 3.518227 3.713307 3.510025 2.897939 4.814504 5.254165 4.810731 1.257963 0.000000 2.054398 3.048267 4.098291 2.909629 3.526492 3.675204 3.119157 4.682332 4.812688 4.101046 2.247571 1.266985 0.000000 3.098760 4.856527 5.202914 4.666420 4.807102 4.109715 2.060910 2.906415 3.504748 3.644867 2.910451 3.524810 3.665050 0.000000 2.889610 4.200573 4.296823 4.804901 5.253512 4.820683 2.906479 3.534038 3.717529 3.502318 3.519621 3.719354 3.509790 1.256897 0.000000 2.049928 2.966875 3.061725 4.096717 4.813254 4.690883 3.130043 3.689289 3.524832 2.888481 3.675869 3.524235 2.893452 2.247341 1.268931 0.000000 4.301746 5.343871 6.346329 4.720210 4.862989 4.716345 4.313321 6.289073 6.757155 6.278691 2.369139 1.503946 2.357525 4.785491 4.929513 4.772173 0.000000 4.676323 5.572363 6.712503 4.631751 4.705085 4.734800 4.803745 6.725383 7.155521 6.642755 2.962830 2.131315 2.775448 5.619980 5.800968 5.514381 1.104217 0.000000 4.585834 5.273883 6.132903 5.256647 5.615464 5.581643 4.999659 6.887624 7.225737 6.610876 3.193399 2.150556 2.564372 5.141517 5.030314 4.768821 1.100954 1.780503 0.000000 5.043410 6.295125 7.248400 5.495626 5.449404 5.075066 4.557923 6.604411 7.237641 6.918335 2.505459 2.154934 3.258183 4.912226 5.232330 5.328086 1.099296 1.791893 1.807682 0.000000 4.300485 5.293083 6.566208 2.356920 1.504217 2.368500 4.306528 4.714919 4.862648 4.731549 4.774750 4.919156 4.772651 6.283501 6.756923 6.280035 5.833835 5.425334 6.624763 6.404763 0.000000 4.713112 5.585266 6.746830 2.825522 2.131147 2.912676 4.764927 4.694072 4.695325 4.670346 5.592362 5.803275 5.553948 6.700400 7.159184 6.668518 6.829512 6.480887 7.589772 7.406717 1.104398 0.000000 4.559017 5.174152 6.499828 2.533297 2.151372 3.219211 5.007944 5.552413 5.561015 5.204324 5.188032 5.072600 4.794116 6.887333 7.217758 6.592178 5.817771 5.263041 6.511007 6.504545 1.100422 1.782769 0.000000 5.032595 6.231199 7.519403 3.242947 2.154294 2.520438 4.564032 5.134899 5.509091 5.544268 4.857769 5.158483 5.270291 6.610516 7.240518 6.916156 5.933227 5.469859 6.837463 6.345534 1.099700 1.788302 1.809680 0.000000 4.299485 5.213129 5.336195 4.712948 4.867182 4.744524 4.311078 2.368730 1.504173 2.357814 6.287162 6.757740 6.280682 4.756988 4.920045 4.766547 8.260297 8.637624 8.718257 8.732926 5.769596 5.337375 6.491729 6.420517 0.000000 4.577150 5.119508 4.959416 5.241230 5.612603 5.603286 4.995702 3.198786 2.151000 2.558617 6.880149 7.220947 6.606721 5.113433 5.020155 4.759823 8.713747 9.138837 9.050130 9.245577 6.555271 6.132591 7.166817 7.297693 1.100855 0.000000 4.684050 5.451238 5.703024 4.633256 4.715691 4.767740 4.804334 2.953502 2.132285 2.786608 6.731747 7.164246 6.653886 5.596788 5.797842 5.517687 8.644608 8.891894 9.152490 9.167290 5.355952 4.745049 6.058686 6.035534 1.104228 1.780774 0.000000 5.039103 6.170258 6.283759 5.492312 5.459431 5.109386 4.555223 2.506918 2.154542 3.255536 6.601083 7.236666 6.918545 4.875049 5.213883 5.314863 8.731630 9.162097 9.246298 9.084940 6.348996 5.916893 7.179609 6.856710 1.099328 1.807686 1.791154 0.000000 4.297133 5.257629 5.031436 6.273854 6.756377 6.293872 4.319690 4.790930 4.926866 4.750271 4.727724 4.870183 4.710813 2.367628 1.503653 2.360434 5.847773 6.827539 5.759356 6.033525 8.259994 8.653665 8.703606 8.731045 5.912192 5.832843 6.891847 6.091153 0.000000 4.710545 5.584126 5.423083 6.663124 7.156916 6.707034 4.773948 5.604511 5.809235 5.533642 4.703506 4.700658 4.646607 2.907496 2.130456 2.832255 5.425305 6.465853 5.198690 5.545351 8.651266 9.160357 9.017509 9.077411 6.901163 6.854424 7.839635 7.114409 1.104439 0.000000 4.564132 5.124915 4.612248 6.596399 7.226788 6.907436 5.027517 5.213722 5.091311 4.780991 5.568693 5.572682 5.189172 3.220784 2.153265 2.537724 6.570709 7.506753 6.378089 6.877951 8.712644 9.028812 9.100482 9.290435 5.913795 5.630986 6.900310 6.175230 1.100332 1.783498 0.000000 5.025052 6.183697 5.977819 6.903353 7.233833 6.613572 4.572496 4.868247 5.160353 5.242431 5.145382 5.514346 5.522675 2.521833 2.152825 3.244926 6.496692 7.494242 6.515193 6.534246 8.726097 9.075463 9.277279 9.115333 6.011905 5.987248 7.048251 5.990619 1.099621 1.787576 1.808333 0.000000 3.080038 1.472707 2.502147 3.067608 4.310327 5.252607 5.400497 5.817048 5.162124 3.966173 5.553947 4.775581 3.566219 6.085434 5.550754 4.350266 5.619854 5.566767 5.556741 6.663563 5.007343 5.320587 4.596127 5.991377 6.135300 6.115065 6.138423 7.145498 6.657837 6.895408 6.565326 7.592633 0.000000 3.596436 2.498145 3.613571 3.325956 4.415800 5.362970 5.670563 6.503631 6.070184 4.961982 5.329086 4.362755 3.270750 6.471409 6.028081 4.914366 4.875096 4.634979 4.766669 5.962857 4.981277 5.531004 4.385229 5.831944 7.197570 7.301629 7.199378 8.148483 7.143554 7.192519 7.194302 8.101618 1.403156 0.000000 4.081115 2.492140 3.136774 3.679672 4.841923 5.914249 6.311177 6.367808 5.541244 4.388840 6.721357 6.047972 4.880590 7.119607 6.615739 5.419094 6.929435 6.787430 6.922156 7.965514 5.243581 5.306805 4.764453 6.306718 6.230864 6.139931 6.029957 7.303872 7.725305 8.075707 7.537617 8.614966 1.402982 2.419261 0.000000 4.851808 3.774322 4.815843 4.126556 5.057242 6.132752 6.775859 7.586533 7.151052 6.084863 6.355173 5.393589 4.447712 7.764390 7.390567 6.294430 5.696871 5.216785 5.619423 6.770853 5.234936 5.760153 4.397833 6.043045 8.196266 8.334754 8.048363 9.168930 8.529076 8.556751 8.585017 9.479125 2.424299 1.392094 2.788344 0.000000 3.371703 2.700437 3.816483 3.427602 4.414099 5.168407 5.258481 6.389475 6.125766 5.081831 4.594215 3.505706 2.473315 5.929798 5.503995 4.487268 3.871564 3.706091 3.686060 4.968296 5.159833 5.862222 4.665965 5.881815 7.394675 7.547592 7.524109 8.266249 6.572741 6.492368 6.729726 7.535771 2.156476 1.093219 3.405630 2.165154 0.000000 5.212545 3.772138 4.477904 4.398315 5.411544 6.599570 7.305900 7.456024 6.695874 5.618177 7.547644 6.818643 5.728660 8.303954 7.873059 6.693821 7.521190 7.186356 7.529832 8.576936 5.459225 5.518739 4.749743 6.476103 7.350531 7.331105 7.008177 8.414911 9.021026 9.311535 8.876828 9.918896 2.426909 2.791082 1.393756 2.415073 3.883512 0.000000 4.262409 2.704627 2.980794 4.043033 5.171955 6.170406 6.450450 6.166595 5.182519 4.060763 7.157912 6.612338 5.443467 7.150259 6.614102 5.439938 7.638108 7.594249 7.653442 8.634943 5.625372 5.504219 5.305372 6.718825 5.644204 5.423830 5.417881 6.740426 7.669323 8.145979 7.380756 8.504832 2.165235 3.412049 1.094233 3.882510 4.308810 2.158382 0.000000 5.540237 4.275635 5.171716 4.602374 5.520037 6.709208 7.520175 8.014993 7.427853 6.367065 7.395681 6.545654 5.556195 8.595279 8.216341 7.071628 6.991019 6.503976 6.970933 8.054031 5.466668 5.752948 4.581093 6.360746 8.266650 8.351082 7.965762 9.291094 9.380888 9.528183 9.344124 10.310849 2.804524 2.418870 2.417216 1.397066 3.413527 1.395351 3.407725 0.000000 5.519365 4.651407 5.716088 4.755949 5.534045 6.545891 7.245857 8.272417 7.960356 6.943819 6.535629 5.510577 4.734914 8.261705 7.943001 6.918382 5.528264 4.902310 5.420953 6.568353 5.619886 6.273968 4.716315 6.280770 9.083898 9.281807 8.952104 10.016456 9.060010 8.976101 9.194950 10.009713 3.413820 2.155139 3.882535 1.094196 2.492936 3.407700 4.976688 2.162931 0.000000 6.076400 4.646356 5.200295 5.170967 6.101662 7.310127 8.111652 8.055151 7.216049 6.199139 8.502807 7.837628 6.758903 9.148710 8.729558 7.556180 8.579920 8.225216 8.616243 9.624586 5.987703 5.872211 5.290111 7.008281 7.680478 7.617446 7.219951 8.752087 9.872142 10.228202 9.674869 10.741467 3.415856 3.885110 2.156633 3.408790 4.977307 1.094112 2.480817 2.162744 4.314141 0.000000 6.575222 5.369539 6.245294 5.481026 6.275218 7.488589 8.456014 8.964946 8.400686 7.381523 8.262199 7.411187 6.497391 9.618645 9.278406 8.148516 7.738234 7.139709 7.730732 8.781264 6.002570 6.263827 5.020090 6.819719 9.197004 9.307623 8.819388 10.215462 10.454769 10.579035 10.431810 11.382555 3.898590 3.410134 3.409021 2.164276 4.318103 2.162373 4.310703 1.094066 2.493841 2.493733 0.000000 2.593005 1.255519 1.389868 3.958573 5.120378 5.611959 4.882651 5.444395 4.884834 3.712805 4.961655 4.186071 2.975190 4.761516 3.882373 2.638219 5.085614 5.474705 4.785809 6.014843 6.281107 6.685204 6.156856 7.137246 5.982165 5.804752 6.388393 6.857212 4.678649 4.827118 4.480936 5.707913 2.301124 2.912949 3.450288 4.251250 2.761785 4.642392 3.710615 4.965699 4.973164 5.561224 6.039483 0.000000 3.013993 2.114921 1.100412 4.636194 5.710013 6.041338 5.023200 4.938538 4.143813 3.065775 5.722124 5.289952 4.226529 4.531327 3.525978 2.402555 6.429325 6.951951 6.234803 7.219254 6.947531 7.116608 7.037621 7.837765 4.926619 4.484628 5.487586 5.766741 4.104674 4.604434 3.596585 5.010964 3.464802 4.500209 4.148811 5.780669 4.524141 5.517969 3.890923 6.211351 6.634070 6.219471 7.294783 1.855654 0.000000 4.482176 2.596375 1.488250 5.482358 6.714606 7.381454 6.815903 6.723718 5.771299 4.563180 7.316522 6.637732 5.406128 6.642906 5.668532 4.464260 7.565601 7.863227 7.235333 8.515571 7.653767 7.755645 7.458870 8.664707 6.346645 5.801802 6.617036 7.333066 6.209740 6.556574 5.616673 7.163188 3.086639 4.188452 3.264259 5.134673 4.591861 4.430591 2.967616 5.241354 6.064771 4.973504 6.223924 2.505414 2.210128 0.000000 4.919160 3.187659 2.105658 5.791196 6.976940 7.652667 7.152886 6.739198 5.656615 4.527301 7.917649 7.361378 6.150443 7.029949 6.111681 4.969416 8.403477 8.689567 8.161181 9.334084 7.847997 7.793882 7.713616 8.892653 5.973027 5.311214 6.173219 6.972053 6.660426 7.152975 6.006376 7.521433 3.656696 4.916252 3.474073 5.774683 5.438507 4.625652 2.833328 5.659146 6.778583 4.958381 6.600763 3.385351 2.613524 1.106675 0.000000 5.128144 3.387322 2.143164 6.365237 7.584060 8.157267 7.375152 7.348217 6.444586 5.287942 7.777027 7.069925 5.880648 6.912772 5.815826 4.691001 7.912688 8.307689 7.460355 8.821147 8.607537 8.757977 8.431367 9.587147 7.016956 6.395723 7.405626 7.936134 6.094946 6.357370 5.380085 7.063543 3.998278 4.937720 4.311441 5.911472 5.183124 5.418230 4.063635 6.124467 6.754149 5.968143 7.083029 2.908437 2.483115 1.102216 1.773706 0.000000 4.859331 2.791193 2.165867 5.537726 6.799043 7.605844 7.279553 7.332632 6.410693 5.160798 7.602022 6.805633 5.541575 7.320151 6.406434 5.155648 7.602946 7.762189 7.244483 8.618668 7.584175 7.721292 7.234615 8.609696 7.040028 6.581896 7.183616 8.071130 7.044244 7.300645 6.533506 8.035731 2.724420 3.674779 2.736293 4.401325 4.231382 3.676527 2.672576 4.408234 5.319039 4.221964 5.327515 2.807289 3.119289 1.100315 1.788455 1.808959 0.000000 C17H22O8Rh2 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 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.006,.3075,-.1311;-1.8435,1.2546,-.4382;-1.8827,2.6402,-.609;-.8376,-1.1881,.9981;-.0978,-2.0815,1.5027;1.1536,-2.1617,1.379;2.1555,-.7317,.2971;2.2801,.4487,1.9755;1.3501,1.2527,2.2446;.296,1.4228,1.5629;1.8525,-1.8302,-1.415;.7949,-1.6801,-2.0793;-.1411,-.8702,-1.809;2.9751,.7896,-.8259;2.238,1.6675,-1.3414;.976,1.7347,-1.227;.5941,-2.5526,-3.2877;-.1053,-3.3654,-3.0238;.1402,-1.9735,-4.1067;1.5465,-2.9957,-3.6117;-.783,-3.1157,2.3532;-.8938,-2.7136,3.3758;-1.7894,-3.3286,1.9623;-.1835,-4.0362,2.4042;1.4714,2.0695,3.5019;1.0908,3.0888,3.3347;.8509,1.6038,4.2877;2.5146,2.0999,3.8471;2.8895,2.7149,-2.2013;2.8447,2.3837,-3.2539;2.3504,3.6709,-2.1227;3.9455,2.8428,-1.9225;-3.0779,.4654,-.2892;-3.3316,-.6289,-1.1301;-3.9646,.7372,.7635;-4.4711,-1.4069,-.9456;-2.6121,-.8701,-1.9171;-5.0891,-.0618,.9626;-3.7604,1.5697,1.4437;-5.3517,-1.1289,.1028;-4.6665,-2.2496,-1.6156;-5.7676,.1543,1.7933;-6.2388,-1.7509,.2549;-1.636,1.6934,-1.5961;-.9011,3.1321,-.683;-3.0756,3.5273,-.6789;-3.1397,4.0771,.2794;-2.9551,4.2825,-1.4727;-4.0132,2.9687,-.8194; 0.2188481 0.1331407 0.1255302 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 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 467 468 468 468 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1481.77905120373 -1481.77905120 1 1.331167367517e+03 -1.015039143936e+04 3.971536504732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026074132 LenY= 4025851820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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 45. Defaulting to unpruned grid for atomic number 45. 15100 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 4.40D+02 1.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 2.62D+02 3.29D+00. 147 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 5.35D+00 5.25D-01. 147 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.37D-02 3.31D-02. 147 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 1.32D-04 1.32D-03. 143 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 3.24D-07 5.11D-05. 56 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 4.86D-10 1.96D-06. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 6.16D-13 7.69D-08. 1 vectors produced by pass 8 Test12= 3.67D-14 1.00D-09 XBig12= 8.78D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 938 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.796 -14.093 355.817 -7.474 6.741 302.032 515.928 -47.060 405.559 1.675 6.477 341.342 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT14078.500S 2023-10-12T16:35:50.000 -19.22668 -19.22345 -19.22315 -19.22211 -19.22091 -19.22058 -19.22054 -19.21898 -10.36165 -10.35940 -10.35903 -10.35691 -10.31177 -10.28273 -10.25767 -10.24803 -10.24574 -10.24299 -10.24230 -10.24181 -10.24089 -10.23128 -10.23001 -10.22978 -10.22798 -3.30283 -3.25318 -2.04606 -2.04493 -2.03778 -2.00345 -2.00305 -1.97826 -1.10813 -1.10247 -1.10128 -1.09954 -1.01635 -1.01136 -1.00906 -1.00799 -0.90213 -0.86813 -0.78046 -0.76846 -0.75759 -0.75550 -0.75375 -0.75247 -0.73902 -0.64183 -0.62747 -0.58330 -0.57803 -0.57290 -0.56120 -0.55979 -0.54027 -0.53291 -0.52946 -0.50854 -0.50498 -0.50049 -0.49863 -0.49461 -0.49366 -0.49099 -0.48821 -0.48247 -0.48042 -0.48029 -0.47459 -0.47052 -0.46307 -0.44786 -0.43889 -0.42003 -0.41874 -0.41788 -0.41651 -0.41271 -0.40972 -0.39998 -0.39802 -0.39767 -0.38947 -0.38815 -0.38140 -0.37665 -0.36445 -0.36303 -0.35747 -0.35300 -0.33444 -0.33318 -0.33290 -0.33054 -0.32894 -0.32840 -0.31567 -0.31489 -0.30710 -0.27868 -0.27504 -0.27372 -0.27182 -0.26631 -0.22400 -0.21591 -0.21394 -0.21278 -0.05866 -0.04720 -0.03928 -0.01203 -0.01063 0.01098 0.01401 0.01698 0.02278 0.02831 0.03319 0.04340 0.06319 0.06350 0.06647 0.07832 0.09142 0.09996 0.10665 0.11392 0.12244 0.12607 0.13042 0.13552 0.14101 0.14401 0.14646 0.14690 0.14865 0.14992 0.15152 0.15384 0.15930 0.16060 0.16781 0.17098 0.17302 0.17944 0.18531 0.19719 0.20627 0.20967 0.22545 0.23329 0.23500 0.24099 0.24726 0.25210 0.27025 0.29394 0.29636 0.31110 0.31637 0.32494 0.33241 0.34925 0.35254 0.37561 0.37933 0.38662 0.39098 0.39383 0.39538 0.39873 0.41515 0.41849 0.42101 0.42528 0.43031 0.43555 0.44012 0.45141 0.45485 0.45631 0.46789 0.47274 0.47765 0.48024 0.49160 0.49577 0.49887 0.49969 0.50701 0.51529 0.52277 0.53370 0.53922 0.54176 0.54975 0.55505 0.56088 0.56380 0.56579 0.56710 0.57229 0.57816 0.58827 0.60566 0.60799 0.61439 0.61881 0.62769 0.62984 0.63139 0.63729 0.64264 0.65409 0.65716 0.66469 0.66663 0.66955 0.67302 0.67702 0.68215 0.69070 0.69547 0.69805 0.69891 0.70429 0.70844 0.71010 0.71139 0.71785 0.71886 0.72140 0.72435 0.72497 0.73005 0.73092 0.73344 0.73449 0.73737 0.73867 0.74538 0.75019 0.75634 0.75790 0.76338 0.76966 0.77728 0.78100 0.78678 0.78874 0.79618 0.80308 0.81454 0.83413 0.84591 0.85098 0.85492 0.85819 0.87332 0.87616 0.89964 0.90485 0.91845 0.94442 0.96378 0.97900 1.01138 1.02966 1.04132 1.06844 1.07236 1.09696 1.10036 1.12311 1.14724 1.15090 1.15922 1.16498 1.17089 1.18602 1.19576 1.20516 1.22440 1.23087 1.24040 1.25003 1.26260 1.27376 1.29578 1.30858 1.32811 1.34235 1.35291 1.35572 1.37426 1.37931 1.39895 1.43569 1.44240 1.46122 1.47418 1.47829 1.48432 1.49383 1.50605 1.50995 1.51790 1.52483 1.53811 1.55618 1.55720 1.60179 1.60250 1.60971 1.61165 1.61378 1.63303 1.64722 1.65384 1.68230 1.70557 1.72991 1.75007 1.75412 1.76663 1.77470 1.78895 1.79696 1.80017 1.80748 1.82063 1.82916 1.83503 1.83949 1.85109 1.86919 1.88201 1.89850 1.90573 1.93869 1.95386 1.96462 1.98688 1.99031 2.00532 2.01573 2.02562 2.03023 2.03934 2.07586 2.08527 2.09142 2.09950 2.10633 2.11114 2.12098 2.13647 2.14126 2.14448 2.15628 2.15722 2.17313 2.19083 2.20970 2.22298 2.23148 2.23321 2.26194 2.26691 2.27847 2.28282 2.29282 2.30745 2.30939 2.33199 2.35561 2.36554 2.42102 2.43235 2.43903 2.44197 2.46729 2.46909 2.47389 2.52297 2.55437 2.61599 2.62950 2.63077 2.63650 2.64153 2.65176 2.67049 2.67462 2.68520 2.69161 2.71024 2.72430 2.73369 2.77081 2.77873 2.79032 2.79482 2.82436 2.82708 2.83234 2.83527 2.87101 2.89473 2.91825 2.95958 2.96679 2.96784 2.97490 3.07105 3.08483 3.08924 3.09714 3.11112 3.19213 3.20214 3.20598 3.20731 3.37062 3.37130 3.37737 3.38144 3.40609 3.57680 3.57909 3.58287 3.58716 3.66385 3.66691 3.67923 3.68759 48.71976 48.92395 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 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.147322 -0.195516 -0.231595 -0.371103 0.343555 -0.381189 0.518241 -0.377787 0.349117 -0.378709 -0.376134 0.345213 -0.382324 -0.374901 0.348420 -0.390841 -0.347152 0.170277 0.157540 0.153994 -0.345176 0.169372 0.157681 0.153277 -0.346512 0.157404 0.170329 0.153827 -0.346005 0.171766 0.155109 0.156537 0.046631 -0.104051 -0.131261 -0.108599 0.133792 -0.108334 0.112112 -0.101341 0.111035 0.112897 0.114110 0.324111 0.218088 -0.288625 0.185233 0.171306 0.178857 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 25 29 33 34 35 36 38 40 46 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C 0.147322 0.128596 -0.013507 -0.371103 0.343555 -0.381189 0.518241 -0.377787 0.349117 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -887.1771 20.3882 37.3502 42.2684 43.1098 47.9653 48.3959 53.3570 57.7755 60.0838 64.7855 65.6045 71.0842 95.0512 123.2998 133.1923 142.6289 150.7188 161.0811 167.3682 170.6844 201.3128 208.2596 213.5337 219.8728 235.6630 240.7642 243.7901 245.5299 246.2500 291.7884 292.2167 296.4216 304.3475 315.5558 326.3367 334.3155 357.6503 380.9551 386.1681 416.6805 455.2943 512.6023 585.5661 588.1570 597.5125 602.1146 610.1419 617.3441 629.8827 632.4823 632.7919 635.2757 682.8163 716.5528 717.3628 722.5427 735.1141 741.8683 770.7365 815.4951 867.8746 871.0019 945.5306 957.7990 981.5862 982.7900 991.1250 995.4719 1004.5081 1015.6271 1021.1293 1030.1318 1037.3970 1038.0792 1038.2707 1040.1291 1061.4367 1062.1966 1062.3624 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