Gaussian 16 GINC-C11-22 INGALSC TpBr3Ir-benzyl-H-methane-TStol-b ES64L-G16RevC.01 23-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 47 47 (5D, 7F) def2SVP RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1210.3861000000002 0 1 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,39,35,37,33,34,32;44;1;31;43/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3;;;/rA:47nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHHC3C3C3C3HC3HC3HHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1;s28;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;s1;s1;s44;s44;s44;/rC:18.2522,3.0258,12.9288;17.4355,2.0066,15.7957;18.1359,3.0169,15.2345;15.7066,1.7206,13.9656;16.146,2.5276,12.9684;17.7226,.2128,14.0217;18.399,.845,13.0318;18.6179,3.7496,16.2306;18.2389,3.2177,17.4769;17.4825,2.1036,17.1427;15.0872,2.8867,12.25;13.9157,2.3292,12.7917;14.3667,1.5938,13.8794;19.041,-.0907,12.3363;18.8078,-1.3628,12.8874;17.9586,-1.1155,13.9564;16.704,.9833,14.9046;16.1015,.2034,15.5871;12.1735,2.5238,12.1863;18.6513,3.8544,19.1718;19.4717,-3.001,12.314;16.6543,.9099,18.3002;19.6459,5.2805,15.9655;17.2483,-2.355,15.1422;20.0461,.2638,10.8116;13.3404,.5966,15.0622;15.1901,3.9285,10.7157;20.426,3.2898,12.934;20.7616,3.3034,13.9865;20.7102,2.308,12.5188;19.0865,4.389,12.9675;21.1482,4.3538,12.1542;20.9116,4.5337,10.7827;22.0946,5.1891,12.7701;21.5977,5.4997,10.0541;20.1628,3.9036,10.2866;22.7826,6.1583,12.0422;22.299,5.0641,13.8397;22.537,6.3188,10.6811;21.3945,5.6184,8.9853;23.5163,6.7954,12.5456;23.0731,7.0815,10.1086;18.2983,3.0101,11.3548;17.8476,5.1388,12.8127;17.0155,5.2782,13.523;18.5962,5.9144,13.0722;17.5282,5.366,11.7857;/R:/0/N:44,39,35,37,33,34,28,32,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(3,4)(5,6)(9,10,11)(12,13,14)(15,16,17)(19,20,21)(22,23,24)(25,26,27)(29,30,31)(32,33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,28.7 g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/ingalsc/TpBr3Ir-benzyl-H-methane-TStol-b/Gau-82619.inp" -scrdir="/cluster/work/users/ingalsc/TpBr3Ir-benzyl-H-methane-TStol-b/" LindaWorkers=c11-22-ib NProcShared=40 mem=25GB chk=TpBr3Ir-benzyl-H-methane-TStol-b.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solv 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,53=12/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=12,74=-54,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=12/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TpBr3Ir-benzyl-H-methane-TStol-b 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 47 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /cluster/software/Gaussian/g16_C.01/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 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 44 5 7 28 31 43 44 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 30 32 33 34 35 36 37 38 39 40 39 41 42 45 46 47 2.1647 2.1882 2.1898 1.5987 1.5748 2.1545 1.3514 1.3512 1.5415 1.3271 1.356 1.3487 1.5557 1.3289 1.3554 1.3507 1.5526 1.331 1.407 1.863 1.3874 1.8569 1.8576 1.4059 1.8574 1.3883 1.8547 1.8566 1.4059 1.8603 1.3874 1.8583 1.8567 1.1987 1.1048 1.1032 1.5039 1.4034 1.4045 1.391 1.0971 1.3937 1.0961 1.3951 1.0944 1.3925 1.0944 1.094 1.1029 1.1087 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 5 7 7 7 28 28 28 31 31 43 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 1 1 1 29 29 30 28 28 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 45 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 44 44 44 44 44 44 7 31 43 44 28 31 43 31 43 44 43 44 44 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 29 30 32 30 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 45 46 47 46 47 47 80.5036 134.7156 92.551 92.5233 93.0624 144.4552 92.0128 51.6178 88.5397 93.9171 90.9999 42.527 87.7939 110.0139 120.1437 129.8208 106.8121 109.319 121.2151 129.124 117.755 134.6755 107.4718 109.6442 120.746 129.0625 117.7622 135.1045 107.1248 110.9944 123.1769 125.8271 103.7136 128.243 128.0433 108.4654 124.0198 127.5147 110.3919 123.6384 125.9334 103.9596 127.9797 128.0598 108.8467 123.9862 127.1648 110.5646 123.7073 125.6887 104.0188 128.1337 127.8464 108.6363 123.9725 127.3883 109.7874 110.2956 109.957 108.2095 109.2508 109.3084 107.7766 98.4878 124.1061 106.933 109.8406 108.104 121.0973 121.1271 117.7705 121.1845 118.9068 119.9057 121.1425 119.0617 119.7922 120.2932 119.6888 120.0174 120.2404 119.7074 120.0521 119.3673 120.2697 120.3628 103.3506 123.1406 107.9124 105.6842 110.8736 105.6794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 A95 A96 5 7 5 7 1 1 1 1 28 44 28 44 7 5 7 5 -1 -1 -2 -2 173.566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0269 180.8954 180.4823 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 7 7 31 31 43 43 44 44 5 5 28 28 31 31 43 43 7 7 7 31 31 31 43 43 43 44 44 44 5 5 5 28 28 28 31 31 31 43 43 43 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 1 1 29 29 30 30 28 28 34 34 28 28 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 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 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 28 28 28 44 44 44 44 44 44 44 44 44 44 44 44 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 29 30 32 29 30 32 29 30 32 29 30 32 45 46 47 45 46 47 45 46 47 45 46 47 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 52.675 -131.4455 -121.7704 54.109 144.2906 -39.83 -127.8073 48.0722 -52.6521 128.5655 126.4525 -52.3299 120.5529 -58.2294 -144.903 36.3146 -85.8226 25.099 143.8179 89.8057 -159.2726 -40.5538 -177.7607 -66.8391 51.8797 94.5513 -154.527 -35.8082 41.5896 160.718 -75.8988 -137.5683 -18.44 104.9433 -132.0626 -12.9343 110.449 134.0477 -106.824 16.5592 -0.2084 178.2617 0.0779 -179.8 -178.1996 1.9226 -57.0401 62.1125 -177.2666 121.0882 -119.7592 0.8617 0.2603 -179.3137 175.9878 -0.9415 -10.1449 172.9258 0.4254 -179.0504 -172.811 7.7131 68.1756 -52.2499 -171.1699 -119.2914 120.2831 1.3632 -175.0795 6.9961 1.0981 -176.8262 -178.1771 0.9237 9.5706 -171.3287 -0.3841 179.0431 171.0342 -9.5385 -68.0253 52.0825 170.9659 121.3858 -118.5064 0.377 177.7604 -4.4067 -1.1121 176.7208 -0.21 179.812 179.3502 -0.6277 0.076 179.9484 -179.946 -0.0736 -0.8232 179.5024 177.0425 -2.6319 0.2275 179.6821 179.9015 -0.6438 0.8654 -179.501 -176.915 2.7186 -0.2774 -179.6796 -179.9125 0.6854 -51.2408 129.5968 179.2393 0.0769 62.8976 -116.2648 -178.7199 1.9125 0.4698 -178.8979 178.7608 -0.5538 -0.4286 -179.7432 -0.3237 179.947 179.0377 -0.6916 0.2413 -179.9002 179.551 -0.5905 0.1201 -179.7252 179.8485 0.0031 -0.0796 179.7657 -179.9376 -0.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 29 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00171 0.00219 0.00283 0.00374 0.00423 0.00480 0.00611 0.00847 0.01219 0.01365 0.01404 0.01434 0.01490 0.01675 0.01690 0.01780 0.01832 0.01846 0.01895 0.02143 0.02195 0.02398 0.02427 0.02481 0.02495 0.02610 0.02775 0.02853 0.02882 0.02965 0.03065 0.03216 0.03333 0.03432 0.03568 0.03688 0.03818 0.04398 0.04506 0.04572 0.04693 0.04710 0.05061 0.05174 0.05743 0.06112 0.06481 0.06832 0.09007 0.09634 0.10169 0.10274 0.10495 0.10694 0.10993 0.11177 0.11566 0.11680 0.11909 0.12811 0.13347 0.13491 0.13859 0.13911 0.15192 0.15726 0.16101 0.16928 0.17136 0.17296 0.17808 0.17927 0.18410 0.18416 0.18723 0.18856 0.19236 0.19671 0.20101 0.20429 0.20726 0.21168 0.21318 0.21452 0.21731 0.21900 0.23012 0.23207 0.23402 0.23470 0.24193 0.24825 0.25226 0.25658 0.26089 0.28083 0.28529 0.29227 0.30458 0.31411 0.32333 0.32930 0.33249 0.33909 0.34130 0.34533 0.35018 0.35062 0.35325 0.35470 0.35493 0.35730 0.37089 0.40381 0.40865 0.41706 0.42468 0.42635 0.43016 0.44291 0.45162 0.45605 0.46630 0.47637 0.48104 0.48296 0.48631 0.49106 0.52149 0.55877 0.56258 0.56641 1.08698 1.26576 -1.00337258e-09 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 4.29523 3.81801 3.97018 3.55162 2.97889 4.86351 2.55210 2.55382 2.90769 2.50715 2.56092 2.55512 2.93212 2.50718 2.57086 2.55302 2.94302 2.52827 2.65881 3.51806 2.62152 3.50893 3.50971 2.65896 3.51683 2.62124 3.50976 3.51097 2.65616 3.50742 2.61941 3.50748 3.50698 2.26439 2.09171 2.08691 2.82436 2.65600 2.65066 2.62842 2.07097 2.63515 2.07114 2.63759 2.06880 2.63115 2.06888 2.06765 2.07443 2.08339 2.06794 1.44804 1.90145 1.65371 1.56844 1.59005 2.87647 1.53299 1.33428 1.53349 1.68020 1.74844 0.41307 1.53980 1.92054 2.09249 2.26739 1.86418 1.91501 2.11034 2.25414 2.00442 2.40906 1.86687 1.90436 2.12098 2.23532 2.06967 2.33632 1.87720 1.93758 2.14525 2.20014 1.80975 2.23786 2.23558 1.89272 2.16469 2.22576 1.93588 2.14943 2.19739 1.81136 2.23693 2.23488 1.89555 2.16497 2.22267 1.91855 2.18134 2.18205 1.82284 2.23036 2.22995 1.90145 2.16306 2.21867 1.91982 1.93153 1.91730 1.88619 1.91028 1.89826 1.88041 1.87828 2.01777 1.85673 1.91353 1.91016 2.12059 2.11445 2.04799 2.11827 2.07518 2.08963 2.12072 2.07400 2.08844 2.10119 2.08851 2.09348 2.09844 2.08908 2.09566 2.07958 2.10143 2.10216 1.78008 2.36183 1.49659 1.92610 1.95931 1.89194 3.03808 3.01648 3.19181 3.22138 0.84410 -2.20293 -2.12827 1.10788 2.36641 -0.68062 -2.37728 0.85888 -0.93424 2.20483 2.15714 -0.98699 1.55393 -1.59020 -2.59332 0.54575 -1.54372 0.45205 2.59273 1.44437 -2.84305 -0.70236 -3.07595 -1.08018 1.06050 1.67174 -2.61568 -0.47499 0.64080 3.01626 -1.31175 -2.45873 -0.08326 1.87191 -1.88125 0.49422 2.44939 2.29462 -1.61310 0.34207 -0.00267 3.06672 -0.00050 3.13491 -3.06046 0.07494 -1.06930 1.01368 3.11004 1.98382 -2.21638 -0.12003 0.00483 -3.11592 -3.08611 -0.01058 -0.02867 3.04685 0.00268 -3.13742 -3.04578 0.09730 1.14651 -0.96393 -3.02860 -2.09729 2.07544 0.01078 3.06639 -0.04372 0.01450 -3.09561 -3.11991 0.02360 0.23095 -2.90873 -0.01094 3.12516 2.90376 -0.24333 -1.19064 0.91251 2.98484 2.20296 -1.97708 0.09525 3.11672 -0.07635 -0.02721 3.06291 -0.00503 3.13972 3.11492 -0.02352 0.00323 -3.13189 -3.14151 0.00655 -0.01264 3.13522 3.09641 -0.03891 0.00577 -3.13737 3.14110 -0.00204 0.02020 -3.13018 -3.06989 0.06291 -0.00536 -3.14124 -3.13816 0.00915 -1.11738 2.00451 3.03667 -0.12463 1.00631 -2.15499 3.10868 -0.01780 -0.01393 -3.14041 -3.10550 0.04389 0.01718 -3.11662 -0.00121 -3.13988 3.12515 -0.01352 -0.00530 3.14121 3.12844 -0.00823 0.01353 -3.13500 -3.13099 0.00366 -0.01033 3.13821 3.12633 -0.00833 -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 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0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 0.00005 0.00003 -0.00003 0.00000 -0.00003 -0.00000 -0.00009 -0.00006 -0.00006 -0.00003 0.00021 0.00023 0.00024 0.00020 0.00022 0.00023 0.00021 0.00023 0.00024 0.00019 0.00020 0.00021 0.00005 0.00008 0.00005 0.00005 0.00008 0.00005 -0.00000 0.00003 -0.00000 0.00008 0.00011 0.00008 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00005 0.00005 0.00006 0.00005 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 4.29520 3.81800 3.97017 3.55167 2.97889 4.86356 2.55210 2.55382 2.90769 2.50715 2.56092 2.55512 2.93212 2.50718 2.57086 2.55302 2.94303 2.52827 2.65881 3.51805 2.62152 3.50892 3.50971 2.65896 3.51683 2.62124 3.50976 3.51097 2.65616 3.50742 2.61941 3.50748 3.50698 2.26439 2.09171 2.08691 2.82436 2.65600 2.65066 2.62842 2.07097 2.63515 2.07114 2.63759 2.06880 2.63115 2.06888 2.06765 2.07443 2.08339 2.06794 1.44804 1.90143 1.65374 1.56841 1.59003 2.87648 1.53298 1.33431 1.53347 1.68025 1.74844 0.41308 1.53983 1.92054 2.09248 2.26740 1.86418 1.91501 2.11035 2.25414 2.00441 2.40907 1.86687 1.90436 2.12099 2.23532 2.06966 2.33633 1.87720 1.93758 2.14525 2.20014 1.80975 2.23786 2.23558 1.89271 2.16469 2.22576 1.93588 2.14944 2.19738 1.81136 2.23693 2.23488 1.89555 2.16497 2.22266 1.91855 2.18135 2.18205 1.82284 2.23036 2.22995 1.90144 2.16305 2.21867 1.91983 1.93152 1.91731 1.88619 1.91028 1.89825 1.88040 1.87830 2.01776 1.85674 1.91352 1.91016 2.12058 2.11445 2.04799 2.11827 2.07519 2.08962 2.12072 2.07400 2.08844 2.10119 2.08851 2.09348 2.09844 2.08908 2.09566 2.07958 2.10143 2.10216 1.78009 2.36184 1.49659 1.92610 1.95931 1.89190 3.03807 3.01644 3.19181 3.22136 0.84413 -2.20292 -2.12823 1.10790 2.36643 -0.68062 -2.37723 0.85891 -0.93426 2.20483 2.15711 -0.98699 1.55384 -1.59025 -2.59337 0.54572 -1.54351 0.45228 2.59297 1.44457 -2.84283 -0.70213 -3.07574 -1.07995 1.06074 1.67193 -2.61547 -0.47478 0.64084 3.01635 -1.31170 -2.45867 -0.08317 1.87196 -1.88125 0.49425 2.44938 2.29469 -1.61299 0.34215 -0.00267 3.06669 -0.00050 3.13492 -3.06042 0.07499 -1.06924 1.01375 3.11009 1.98384 -2.21636 -0.12001 0.00483 -3.11593 -3.08613 -0.01059 -0.02871 3.04683 0.00268 -3.13740 -3.04576 0.09734 1.14655 -0.96389 -3.02855 -2.09727 2.07547 0.01081 3.06641 -0.04370 0.01450 -3.09561 -3.11988 0.02361 0.23098 -2.90872 -0.01095 3.12514 2.90376 -0.24335 -1.19068 0.91247 2.98479 2.20292 -1.97712 0.09520 3.11668 -0.07640 -0.02722 3.06289 -0.00502 3.13972 3.11494 -0.02350 0.00323 -3.13191 -3.14151 0.00653 -0.01265 3.13522 3.09642 -0.03890 0.00577 -3.13739 3.14110 -0.00206 0.02021 -3.13018 -3.06987 0.06293 -0.00536 -3.14122 -3.13816 0.00916 -1.11737 2.00450 3.03670 -0.12461 1.00634 -2.15497 3.10867 -0.01780 -0.01393 -3.14039 -3.10549 0.04391 0.01718 -3.11661 -0.00121 -3.13988 3.12513 -0.01353 -0.00530 3.14121 3.12843 -0.00824 0.01353 -3.13500 -3.13099 0.00366 -0.01033 3.13821 3.12633 -0.00833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001033 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.653951e-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 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 44 5 7 28 31 43 44 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 30 32 33 34 35 36 37 38 39 40 39 41 42 45 46 47 2.2729 2.0204 2.1009 1.8794 1.5764 2.5737 1.3505 1.3514 1.5387 1.3267 1.3552 1.3521 1.5516 1.3267 1.3604 1.351 1.5574 1.3379 1.407 1.8617 1.3872 1.8568 1.8573 1.4071 1.861 1.3871 1.8573 1.8579 1.4056 1.856 1.3861 1.8561 1.8558 1.1983 1.1069 1.1043 1.4946 1.4055 1.4027 1.3909 1.0959 1.3945 1.096 1.3958 1.0948 1.3923 1.0948 1.0942 1.0977 1.1025 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 7 7 7 28 28 28 31 31 43 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 1 1 1 29 29 30 28 28 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 45 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 44 44 44 44 44 44 7 31 43 44 28 31 43 31 43 44 43 44 44 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 29 30 32 30 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 45 46 47 46 47 47 82.9663 108.9449 94.7504 89.865 91.1029 164.8096 87.8336 76.4484 87.8627 96.2683 100.178 23.6674 88.2241 110.0387 119.891 129.9116 106.8097 109.7221 120.9137 129.1527 114.8447 138.0291 106.9637 109.1117 121.5234 128.0744 118.5833 133.8611 107.5556 111.0154 122.9137 126.0588 103.6908 128.2197 128.0892 108.4446 124.0274 127.5269 110.918 123.1535 125.9011 103.783 128.1669 128.049 108.6069 124.0437 127.3494 109.9246 124.9819 125.0221 104.4408 127.7901 127.7669 108.9448 123.9339 127.1204 109.9978 110.6684 109.8531 108.0706 109.4511 108.762 107.7397 107.6178 115.6095 106.3828 109.6373 109.4443 121.5006 121.1489 117.3413 121.368 118.8993 119.7271 121.5084 118.8312 119.6589 120.3895 119.6626 119.9477 120.2317 119.6953 120.0724 119.1509 120.4032 120.4447 101.9909 135.3227 85.748 110.3577 112.2604 108.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 5 7 5 1 1 1 28 44 28 7 5 7 -1 -1 -2 174.0693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8313 182.8774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 7 7 31 31 43 43 44 44 5 5 28 28 31 31 43 43 7 7 7 31 31 31 43 43 43 44 44 44 5 5 5 28 28 28 31 31 31 43 43 43 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 1 1 29 29 30 30 28 28 34 34 28 28 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 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 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 28 28 28 44 44 44 44 44 44 44 44 44 44 44 44 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 29 30 32 29 30 32 29 30 32 29 30 32 45 46 47 45 46 47 45 46 47 45 46 47 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 48.3635 -126.2184 -121.941 63.4771 135.5851 -38.9968 -136.2082 49.21 -53.5277 126.3272 123.5949 -56.5502 89.0336 -91.1115 -148.586 31.2689 -88.4487 25.9004 148.5526 82.7562 -162.8947 -40.2425 -176.2392 -61.89 60.7621 95.7837 -149.8672 -27.215 36.7149 172.8193 -75.1577 -140.8747 -4.7703 107.2527 -107.7878 28.3165 140.3396 131.4718 -92.4239 19.5991 -0.1529 175.7102 -0.0285 179.6168 -175.3514 4.294 -61.2663 58.0798 178.1921 113.6645 -126.9893 -6.8771 0.2768 -178.5289 -176.821 -0.6063 -1.6428 174.5719 0.1534 -179.7612 -174.5105 5.575 65.6904 -55.2293 -173.5258 -120.1661 118.9141 0.6176 175.691 -2.5052 0.8306 -177.3656 -178.7577 1.352 13.2324 -166.6579 -0.6266 179.0585 166.3733 -13.9416 -68.2186 52.2827 171.0185 126.2205 -113.2782 5.4577 178.5749 -4.3743 -1.5588 175.492 -0.288 179.8928 178.4719 -1.3473 0.1851 -179.4443 -179.9954 0.3752 -0.7244 179.6351 177.4112 -2.2293 0.3309 -179.7582 179.972 -0.1171 1.1575 -179.3464 -175.8918 3.6043 -0.3073 -179.9797 -179.8036 0.524 -64.0209 114.8498 173.9882 -7.141 57.6576 -123.4716 178.1141 -1.0201 -0.798 -179.9322 -177.9318 2.5147 0.9843 -178.5692 -0.0692 -179.9017 179.058 -0.7745 -0.3036 179.9783 179.2463 -0.4718 0.7753 -179.6222 -179.3927 0.2098 -0.5918 179.8059 179.1253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210.3861000000002 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2.530690 3.431143 2.815598 3.229770 1.405494 0.000000 4.089945 6.069839 4.785223 7.063018 6.225078 6.435344 5.433954 4.784126 6.107174 6.762986 7.124602 8.392622 8.306310 5.946997 7.165932 7.386479 6.834910 7.955487 10.036548 7.157409 8.533731 8.582383 3.713810 9.017576 5.691170 9.855871 7.078563 2.523896 2.600662 3.255903 3.100961 1.402669 2.398713 0.000000 4.837363 7.684948 6.481616 7.821766 6.678852 7.407184 6.130289 6.876976 8.273954 8.671400 7.207498 8.603283 8.890233 6.327896 7.706606 8.252366 8.005618 9.189197 9.992135 9.563025 8.856480 10.460521 6.045266 10.072289 5.370789 10.644690 6.530168 3.811845 4.575527 4.140966 4.106952 2.438278 1.390900 2.774402 0.000000 3.382812 6.419463 5.434693 6.227015 5.149159 5.610320 4.267958 6.197901 7.520768 7.587492 5.742403 7.079508 7.286656 4.312443 5.702379 6.338802 6.407311 7.551866 8.536312 9.084544 6.843176 9.239244 5.969572 8.189653 3.313829 8.994687 5.321253 2.734313 3.796597 2.740451 3.526884 2.159906 1.095910 3.393651 2.155767 0.000000 5.223148 7.356925 6.039831 8.203673 7.248749 7.739410 6.675745 5.967645 7.294040 8.030237 8.000063 9.325217 9.386305 7.130600 8.404054 8.696190 8.114460 9.257788 10.861602 8.213200 9.708175 9.869449 4.655903 10.366396 6.637480 11.010148 7.669640 3.811202 3.993465 4.457123 4.007069 2.440588 2.777696 1.394461 2.404166 3.873566 0.000000 4.293669 5.696567 4.439720 7.061002 6.392117 6.359875 5.538254 4.196100 5.419147 6.204516 7.399227 8.574255 8.337045 6.149260 7.243549 7.317183 6.651948 7.703689 10.278125 6.302593 8.652476 7.996985 3.023159 8.815540 6.168072 9.760099 7.583637 2.723467 2.330259 3.501695 3.331557 2.156708 3.393639 1.096001 3.870294 4.300591 2.158306 0.000000 5.539862 8.083330 6.791475 8.546267 7.452593 8.170352 6.978854 6.920835 8.299572 8.906609 8.040312 9.424018 9.654601 7.301404 8.648919 9.085704 8.639969 9.819288 10.843231 9.363137 9.861003 10.743869 5.754086 10.849669 6.511279 11.376405 7.423615 4.322765 4.808782 4.820481 4.441022 2.828587 2.418035 2.416256 1.395752 3.408569 1.392343 3.406423 0.000000 5.496986 8.484906 7.330981 8.354283 7.147906 8.018865 6.700600 7.818700 9.217107 9.538928 7.523121 8.921673 9.335473 6.782772 8.164346 8.805868 8.665452 9.844561 10.181344 10.561398 9.203656 11.299874 7.054515 10.652155 5.618797 11.127458 6.625756 4.683780 5.542372 4.888518 4.894152 3.424449 2.154125 3.869126 1.094763 2.476150 3.398862 4.964996 2.161534 0.000000 6.096105 7.945531 6.619446 8.986192 8.081766 8.560672 7.575356 6.339656 7.589606 8.472294 8.843399 10.138963 10.168274 8.082442 9.313450 9.538079 8.843634 9.957508 11.669270 8.278306 10.628854 10.301597 4.808633 11.143647 7.667561 11.746886 8.539284 4.680761 4.664369 5.360908 4.744071 3.425989 3.872437 2.157706 3.400260 4.968327 1.094804 2.479166 2.159836 4.308553 0.000000 6.573419 9.118598 7.812288 9.535508 8.401446 9.246612 8.046370 7.883082 9.253502 9.914319 8.901884 10.294577 10.602640 8.348448 9.704229 10.164638 9.689990 10.874058 11.631307 10.231245 10.876268 11.761005 6.600251 11.936257 7.469260 12.350370 8.133181 5.416817 5.881887 5.896136 5.386927 3.922727 3.410786 3.410395 2.165878 4.312122 2.163251 4.311711 1.094151 2.496004 2.495373 0.000000 1.576361 4.609908 3.883321 3.946898 2.871341 3.733827 2.515186 4.957932 6.129883 5.898478 3.546824 4.823394 4.968262 3.025561 4.363137 4.652219 4.329640 5.465613 6.387187 7.882056 5.873399 7.408866 5.349897 6.438142 2.994224 6.682625 3.608916 2.579109 3.545244 2.770221 2.657863 3.074104 2.941763 4.364473 4.148712 2.323423 5.258337 4.909774 5.176310 4.545974 6.274098 6.146012 0.000000 2.573660 4.658337 3.539823 4.555183 3.429634 5.359582 4.581626 3.965594 5.244527 5.552415 3.874429 5.150035 5.451427 5.594088 6.802720 6.629657 5.124718 6.269317 6.562459 6.643086 8.522626 7.278087 3.665863 8.165445 5.859721 7.183386 3.666152 3.495480 3.948900 4.437108 1.138253 3.375977 3.646924 3.828953 4.280852 3.870713 4.436875 4.194093 4.640869 4.899993 5.144415 5.451022 2.976101 0.000000 3.000445 4.366482 3.403482 4.188206 3.197804 5.435954 4.904372 3.736182 4.845231 5.130568 3.517951 4.628067 4.934323 6.054000 7.135796 6.760400 4.887080 5.942849 5.968320 6.180119 8.925171 6.763096 3.649311 8.130630 6.574817 6.589651 3.529656 4.263944 4.554054 5.213841 1.839670 4.355680 4.730453 4.718436 5.369313 4.906296 5.358035 4.907404 5.657620 5.971815 5.955496 6.426145 3.668067 1.097740 0.000000 3.445931 5.458697 4.231339 5.620680 4.527791 6.288922 5.458372 4.381242 5.696220 6.223326 4.947989 6.213222 6.526169 6.404627 7.657773 7.544921 6.090634 7.233976 7.556006 6.888010 9.337758 8.006612 3.583874 9.101703 6.498685 8.230336 4.557296 3.821294 4.191156 4.822465 1.678605 3.302865 3.561703 3.390316 3.878362 4.053109 3.719906 3.801954 3.951754 4.549682 4.308720 4.657605 3.759602 1.102483 1.806250 0.000000 2.720956 5.236661 4.240646 4.646700 3.357434 5.485154 4.579167 4.880489 6.137501 6.273912 3.556352 4.925869 5.434369 5.438061 6.699710 6.672729 5.408411 6.556573 6.217565 7.633591 8.332654 7.925907 4.718371 8.285795 5.482447 7.256856 2.932388 3.783238 4.478950 4.547423 1.903284 3.590160 3.452417 4.294495 4.048820 3.430720 4.788142 4.861322 4.681437 4.451407 5.616246 5.445960 2.530875 1.094305 1.820070 1.781742 0.000000 0.0364329 0.0352555 0.0313459 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 47 MxSgA2= 47. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 723 729 733 734 MxSgAt= 47 MxSgA2= 47. 1 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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 77. 14196 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 700000000 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 138 vectors produced by pass 0 Test12= 1.17D-13 1.00D-09 XBig12= 1.42D-01 9.30D-02. AX will form 80 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.17D-13 1.00D-09 XBig12= 5.04D-02 3.68D-02. 138 vectors produced by pass 2 Test12= 1.17D-13 1.00D-09 XBig12= 6.30D-04 4.76D-03. 138 vectors produced by pass 3 Test12= 1.17D-13 1.00D-09 XBig12= 1.77D-05 4.09D-04. 138 vectors produced by pass 4 Test12= 1.17D-13 1.00D-09 XBig12= 1.58D-07 3.33D-05. 138 vectors produced by pass 5 Test12= 1.17D-13 1.00D-09 XBig12= 6.01D-10 2.67D-06. 111 vectors produced by pass 6 Test12= 1.17D-13 1.00D-09 XBig12= 1.94D-12 1.42D-07. 34 vectors produced by pass 7 Test12= 1.17D-13 1.00D-09 XBig12= 5.30D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 973 with 144 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 607.420 105.835 643.364 -45.976 -76.676 682.072 -3.60511390e-01 -6.95310508e-02 3.27571804e-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 77 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 1 35 35 35 35 35 35 35 35 35 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 6 1 1 1 0.013986197 -0.009612092 -0.000709449 -0.000112028 0.000056441 -0.000104552 0.000118131 -0.000021327 -0.000003229 0.001179730 0.000206584 -0.000126451 -0.000734595 0.000270953 0.000394123 -0.001028655 0.000860997 0.000631810 -0.000170257 0.002853202 -0.000382488 0.000051595 -0.000178212 0.000042208 -0.000029854 0.000049822 0.000013262 0.000017366 -0.000037540 0.000025115 -0.001018605 -0.000608382 0.000637561 0.000596096 -0.000291628 0.000393699 -0.002371209 -0.000227257 -0.000213075 0.000362344 0.000511564 -0.000840300 0.000398629 -0.000689098 -0.000306168 0.000071961 0.000676634 -0.000026916 -0.000472911 0.000158361 -0.000097976 0.000038514 -0.000010367 0.000014114 -0.000910971 -0.000000237 -0.000224078 -0.000019258 0.000012822 -0.000005232 -0.000204266 0.000807004 0.000186018 0.000005821 0.000009562 -0.000006087 -0.000015082 0.000058254 -0.000272563 0.000093614 0.000147077 -0.000110901 -0.000230655 -0.000012637 0.000168330 -0.000192109 -0.000159363 0.000133664 0.000033936 0.000218773 -0.000241667 -0.001243237 -0.004081138 0.000001634 -0.000525564 0.000146451 -0.000577148 0.000524637 0.000414371 0.000663087 -0.006093928 0.003625609 0.000327431 -0.001428378 0.000573367 0.001310796 -0.001155968 -0.000421325 0.000001951 -0.002228466 -0.001807848 -0.000466885 0.000325630 0.000154263 0.000188392 0.000410980 0.000224730 0.000116310 -0.000296658 0.000131006 -0.000070264 0.000007119 0.000006131 0.000119762 -0.000052330 -0.000141210 -0.000296695 0.000038877 -0.000022125 -0.000089828 0.000115467 -0.000053231 0.000097768 0.000064970 0.000043274 0.000038536 0.000175074 -0.000364481 0.000084913 0.001866288 0.005508251 -0.000613819 0.000691193 -0.000540933 0.000273903 -0.000827302 0.001790782 -0.000216648 0.000188114 -0.000235853 0.000138032 0.013986197 0.001762707 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -24275.7413278535 -24275.7413286364 -0.000000782838 -24275.7413286506 -0.000000014210 -24275.7413286506 0.000000000000 -24275.7413286510 -0.000000000437 -24275.7413286513 -0.000000000280 -24275.7413287 6 2.417390984371e+04 -8.148410617771e+04 2.125308838182e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354197885 LenY= 3353593379 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 /cluster/software/Gaussian/g16_C.01/l716.exe) PT262340.200S 2022-06-23T19:30:08.000 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 19 20 21 22 23 24 25 26 27 28 32 33 34 35 37 39 44 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C C C 0.202235 -0.064157 -0.193006 -0.067356 -0.199068 -0.066976 -0.202559 0.028664 -0.134369 0.058117 0.043668 -0.131896 0.052713 0.043588 -0.130728 0.056464 0.053694 0.052648 0.049017 0.054342 0.057808 0.036952 0.064180 0.059637 0.061385 0.058507 0.018972 -0.046499 0.007745 -0.043465 0.007962 0.005575 -0.008222 0.214425 -0.00000 -483.17540 -483.17501 -483.17179 -483.17111 -62.82359 -62.81989 -62.81955 -62.81899 -62.81687 -62.81456 -62.81412 -62.81091 -62.81024 -56.54783 -56.54410 -56.54376 -56.54342 -56.54324 -56.54320 -56.54099 -56.53972 -56.53952 -56.53939 -56.53919 -56.53885 -56.53868 -56.53863 -56.53836 -56.53674 -56.53660 -56.53512 -56.53444 -56.53440 -56.53426 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8.713E-6 -39.8465668,15.4128119,24.4337549,0.3752727,-6.6146844,-2.8407706 Unknown -0.5821785 0.0018966 0.2943275 -0.000000296 -0.000005371 -0.000001517 -0.000004543 0.000009878 0.000001928 -0.000005143 0.000009408 0.000000102 -0.000000993 0.000001145 -0.000000326 0.000004343 -0.000000901 -0.000004252 0.000000253 0.000002026 0.000010286 0.000001562 -0.000000955 0.000010431 -0.000007519 0.000013838 -0.000003816 -0.000010083 0.000019547 -0.000002371 -0.000009130 0.000017213 0.000001301 0.000002562 -0.000007103 -0.000009118 0.000001174 -0.000004528 -0.000008928 -0.000000101 -0.000000056 -0.000003105 0.000004463 -0.000004721 0.000015250 0.000003947 -0.000002584 0.000020909 0.000001032 0.000002279 0.000017512 -0.000003007 0.000006877 0.000004539 -0.000004029 0.000008664 0.000006761 0.000002782 -0.000008698 -0.000013507 -0.000014822 0.000027275 -0.000005227 0.000006708 -0.000005426 0.000029569 -0.000010628 0.000022288 0.000004413 -0.000007328 0.000013363 -0.000008522 -0.000000891 0.000007537 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Gaussian 16 GINC-C11-22 INGALSC TpBr3Ir-benzyl-H-methane-TStol-b ES64L-G16RevC.01 23-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2SVP Freq #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210.3861000000002 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,39,35,37,33,34,32;44;1;43/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:47nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHH2C3C3C3C3HC3HC3HHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1;s28;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;s1;s31;s44;s44;s44;/rC:18.433,2.8999,12.9266;17.5289,2.0291,15.7952;18.2723,3.0024,15.2262;15.7717,1.7326,13.9972;16.1836,2.5916,13.0334;17.8043,.2492,13.995;18.4626,.8805,12.9856;18.7022,3.7816,16.2102;18.2442,3.3186,17.4573;17.4953,2.1959,17.1358;15.1047,2.9556,12.3525;13.9499,2.3472,12.8781;14.4311,1.5728,13.9234;19.0133,-.0615,12.2116;18.742,-1.3351,12.7407;17.9709,-1.0852,13.8652;16.7962,1.0067,14.9089;16.2239,.2089,15.5958;12.1936,2.5284,12.3018;18.5612,4.0412,19.1381;19.2814,-2.9817,12.0753;16.5731,1.08,18.2992;19.7428,5.2977,15.919;17.2654,-2.3365,15.0401;19.9242,.2616,10.627;13.4492,.4834,15.064;15.1674,4.081,10.8716;20.5327,2.9714,12.939;20.8634,2.9851,13.9952;20.902,2.0236,12.5092;18.81,4.7268,13.1555;21.1442,4.1216,12.2063;20.9912,4.2724,10.8173;21.8756,5.1077,12.8846;21.5287,5.3643,10.144;20.4234,3.5172,10.262;22.4132,6.2063,12.2149;22.0301,5.002,13.9645;22.2375,6.3444,10.8406;21.3913,5.4547,9.0616;22.9789,6.9587,12.774;22.6551,7.2066,10.3121;18.5047,2.7954,11.3554;18.067,5.4335,12.6614;17.2037,5.6091,13.3164;18.7196,6.3219,12.6406;17.768,5.2005,11.6349;/R:/0/N:44,39,35,37,33,34,28,32,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,31/E:(3,4)(5,6)(9,10,11)(12,13,14)(15,16,17)(19,20,21)(22,23,24)(25,26,27)(29,30,31)(32,33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,35.2 NProcShared=40 LindaWorkers=c11-22-ib mem=25GB chk=TpBr3Ir-benzyl-H-methane-TStol-b.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benz 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=12,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 TpBr3Ir-benzyl-H-methane-TStol-b 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 47 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 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 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/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 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 44 5 7 28 31 43 44 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 30 32 33 34 35 36 37 38 39 40 39 41 42 45 46 47 2.2729 2.0204 2.1009 1.8794 1.5764 2.5737 1.3505 1.3514 1.5387 1.3267 1.3552 1.3521 1.5516 1.3267 1.3604 1.351 1.5574 1.3379 1.407 1.8617 1.3872 1.8568 1.8573 1.4071 1.861 1.3871 1.8573 1.8579 1.4056 1.856 1.3861 1.8561 1.8558 1.1983 1.1069 1.1043 1.4946 1.4055 1.4027 1.3909 1.0959 1.3945 1.096 1.3958 1.0948 1.3923 1.0948 1.0942 1.0977 1.1025 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 5 7 7 7 28 28 28 31 31 43 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 1 1 1 29 29 30 28 28 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 45 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 44 44 44 44 44 44 7 31 43 44 28 31 43 31 43 44 43 44 44 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 29 30 32 30 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 45 46 47 46 47 47 82.9663 108.9449 94.7504 89.865 91.1029 164.8096 87.8336 76.4484 87.8627 96.2683 100.178 23.6674 88.2241 110.0387 119.891 129.9116 106.8097 109.7221 120.9137 129.1527 114.8447 138.0291 106.9637 109.1117 121.5234 128.0744 118.5833 133.8611 107.5556 111.0154 122.9137 126.0588 103.6908 128.2197 128.0892 108.4446 124.0274 127.5269 110.918 123.1535 125.9011 103.783 128.1669 128.049 108.6069 124.0437 127.3494 109.9246 124.9819 125.0221 104.4408 127.7901 127.7669 108.9448 123.9339 127.1204 109.9978 110.6684 109.8531 108.0706 109.4511 108.762 107.7397 107.6178 115.6095 106.3828 109.6373 109.4443 121.5006 121.1489 117.3413 121.368 118.8993 119.7271 121.5084 118.8312 119.6589 120.3895 119.6626 119.9477 120.2317 119.6953 120.0724 119.1509 120.4032 120.4447 101.9909 135.3227 85.748 110.3577 112.2604 108.4 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 A95 A96 5 7 5 7 1 1 1 1 28 44 28 44 7 5 7 5 -1 -1 -2 -2 174.0693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8313 182.8774 184.5717 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 7 7 31 31 43 43 44 44 5 5 28 28 31 31 43 43 7 7 7 31 31 31 43 43 43 44 44 44 5 5 5 28 28 28 31 31 31 43 43 43 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 1 1 29 29 30 30 28 28 34 34 28 28 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 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 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 28 28 28 44 44 44 44 44 44 44 44 44 44 44 44 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 29 30 32 29 30 32 29 30 32 29 30 32 45 46 47 45 46 47 45 46 47 45 46 47 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 48.3635 -126.2184 -121.941 63.4771 135.5851 -38.9968 -136.2082 49.21 -53.5277 126.3272 123.5949 -56.5502 89.0336 -91.1115 -148.586 31.2689 -88.4487 25.9004 148.5526 82.7562 -162.8947 -40.2425 -176.2392 -61.89 60.7621 95.7837 -149.8672 -27.215 36.7149 172.8193 -75.1577 -140.8747 -4.7703 107.2527 -107.7878 28.3165 140.3396 131.4718 -92.4239 19.5991 -0.1529 175.7102 -0.0285 179.6168 -175.3514 4.294 -61.2663 58.0798 178.1921 113.6645 -126.9893 -6.8771 0.2768 -178.5289 -176.821 -0.6063 -1.6428 174.5719 0.1534 -179.7612 -174.5105 5.575 65.6904 -55.2293 -173.5258 -120.1661 118.9141 0.6176 175.691 -2.5052 0.8306 -177.3656 -178.7577 1.352 13.2324 -166.6579 -0.6266 179.0585 166.3733 -13.9416 -68.2186 52.2827 171.0185 126.2205 -113.2782 5.4577 178.5749 -4.3743 -1.5588 175.492 -0.288 179.8928 178.4719 -1.3473 0.1851 -179.4443 -179.9954 0.3752 -0.7244 179.6351 177.4112 -2.2293 0.3309 -179.7582 179.972 -0.1171 1.1575 -179.3464 -175.8918 3.6043 -0.3073 -179.9797 -179.8036 0.524 -64.0209 114.8498 173.9882 -7.141 57.6576 -123.4716 178.1141 -1.0201 -0.798 -179.9322 -177.9318 2.5147 0.9843 -178.5692 -0.0692 -179.9017 179.058 -0.7745 -0.3036 179.9783 179.2463 -0.4718 0.7753 -179.6222 -179.3927 0.2098 -0.5918 179.8059 179.1253 -0.4771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00101 0.00153 0.00194 0.00238 0.00365 0.00481 0.00522 0.00572 0.00895 0.01068 0.01202 0.01261 0.01414 0.01417 0.01453 0.01653 0.01710 0.01749 0.01757 0.01838 0.01923 0.02033 0.02212 0.02240 0.02357 0.02367 0.02418 0.02597 0.02790 0.02822 0.02843 0.02964 0.03056 0.03272 0.03454 0.03696 0.03794 0.03956 0.04403 0.04456 0.04603 0.04698 0.04740 0.04994 0.05040 0.05231 0.05679 0.05967 0.06256 0.06632 0.07171 0.09954 0.10132 0.10244 0.10556 0.10588 0.10937 0.11556 0.11722 0.11820 0.12141 0.12972 0.13657 0.13802 0.14924 0.14979 0.15858 0.15971 0.17023 0.17078 0.17228 0.17417 0.17770 0.17882 0.18322 0.18413 0.18444 0.18876 0.19097 0.19615 0.20128 0.20210 0.20850 0.20999 0.21367 0.21581 0.22026 0.22790 0.23160 0.23205 0.23366 0.23725 0.24630 0.25331 0.25656 0.26045 0.28147 0.28935 0.29258 0.30298 0.31264 0.32088 0.32876 0.33679 0.34278 0.34498 0.35069 0.35082 0.35308 0.35386 0.35483 0.35679 0.35954 0.36929 0.40460 0.40812 0.41724 0.42277 0.42347 0.42651 0.44069 0.44970 0.45337 0.46660 0.46841 0.47930 0.48105 0.48436 0.49538 0.52030 0.55476 0.55906 0.56179 1.08637 1.27446 Angle between quadratic step and forces= 78.59 degrees. 1 2 0.00023859 0.00000002 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 4.29523 3.81801 3.97018 3.55162 2.97889 4.86351 2.55210 2.55382 2.90769 2.50715 2.56092 2.55512 2.93212 2.50718 2.57086 2.55302 2.94302 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0.00323 -3.13192 -3.14151 0.00653 -0.01265 3.13522 3.09640 -0.03892 0.00577 -3.13739 3.14110 -0.00206 0.02021 -3.13018 -3.06987 0.06293 -0.00536 -3.14122 -3.13816 0.00917 -1.11734 2.00453 3.03672 -0.12459 1.00636 -2.15495 3.10867 -0.01780 -0.01393 -3.14040 -3.10548 0.04391 0.01718 -3.11661 -0.00121 -3.13988 3.12514 -0.01353 -0.00530 3.14121 3.12843 -0.00824 0.01353 -3.13500 -3.13099 0.00366 -0.01033 3.13820 3.12632 -0.00833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001166 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.927924e-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 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 44 5 7 28 31 43 44 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 30 32 33 34 35 36 37 38 39 40 39 41 42 45 46 47 2.2729 2.0204 2.1009 1.8794 1.5764 2.5737 1.3505 1.3514 1.5387 1.3267 1.3552 1.3521 1.5516 1.3267 1.3604 1.351 1.5574 1.3379 1.407 1.8617 1.3872 1.8568 1.8573 1.4071 1.861 1.3871 1.8573 1.8579 1.4056 1.856 1.3861 1.8561 1.8558 1.1983 1.1069 1.1043 1.4946 1.4055 1.4027 1.3909 1.0959 1.3945 1.096 1.3958 1.0948 1.3923 1.0948 1.0942 1.0977 1.1025 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 7 7 7 28 28 28 31 31 43 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 1 1 1 29 29 30 28 28 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 45 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 44 44 44 44 44 44 7 31 43 44 28 31 43 31 43 44 43 44 44 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 29 30 32 30 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 45 46 47 46 47 47 82.9663 108.9449 94.7504 89.865 91.1029 164.8096 87.8336 76.4484 87.8627 96.2683 100.178 23.6674 88.2241 110.0387 119.891 129.9116 106.8097 109.7221 120.9137 129.1527 114.8447 138.0291 106.9637 109.1117 121.5234 128.0744 118.5833 133.8611 107.5556 111.0154 122.9137 126.0588 103.6908 128.2197 128.0892 108.4446 124.0274 127.5269 110.918 123.1535 125.9011 103.783 128.1669 128.049 108.6069 124.0437 127.3494 109.9246 124.9819 125.0221 104.4408 127.7901 127.7669 108.9448 123.9339 127.1204 109.9978 110.6684 109.8531 108.0706 109.4511 108.762 107.7397 107.6178 115.6095 106.3828 109.6373 109.4443 121.5006 121.1489 117.3413 121.368 118.8993 119.7271 121.5084 118.8312 119.6589 120.3895 119.6626 119.9477 120.2317 119.6953 120.0724 119.1509 120.4032 120.4447 101.9909 135.3227 85.748 110.3577 112.2604 108.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 5 7 5 1 1 1 28 44 28 7 5 7 -1 -1 -2 174.0693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8313 182.8774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 7 7 31 31 43 43 44 44 5 5 28 28 31 31 43 43 7 7 7 31 31 31 43 43 43 44 44 44 5 5 5 28 28 28 31 31 31 43 43 43 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 1 1 29 29 30 30 28 28 34 34 28 28 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 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 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 28 28 28 44 44 44 44 44 44 44 44 44 44 44 44 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 29 30 32 29 30 32 29 30 32 29 30 32 45 46 47 45 46 47 45 46 47 45 46 47 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 48.3635 -126.2184 -121.941 63.4771 135.5851 -38.9968 -136.2082 49.21 -53.5277 126.3272 123.5949 -56.5502 89.0336 -91.1115 -148.586 31.2689 -88.4487 25.9004 148.5526 82.7562 -162.8947 -40.2425 -176.2392 -61.89 60.7621 95.7837 -149.8672 -27.215 36.7149 172.8193 -75.1577 -140.8747 -4.7703 107.2527 -107.7878 28.3165 140.3396 131.4718 -92.4239 19.5991 -0.1529 175.7102 -0.0285 179.6168 -175.3514 4.294 -61.2663 58.0798 178.1921 113.6645 -126.9893 -6.8771 0.2768 -178.5289 -176.821 -0.6063 -1.6428 174.5719 0.1534 -179.7612 -174.5105 5.575 65.6904 -55.2293 -173.5258 -120.1661 118.9141 0.6176 175.691 -2.5052 0.8306 -177.3656 -178.7577 1.352 13.2324 -166.6579 -0.6266 179.0585 166.3733 -13.9416 -68.2186 52.2827 171.0185 126.2205 -113.2782 5.4577 178.5749 -4.3743 -1.5588 175.492 -0.288 179.8928 178.4719 -1.3473 0.1851 -179.4443 -179.9954 0.3752 -0.7244 179.6351 177.4112 -2.2293 0.3309 -179.7582 179.972 -0.1171 1.1575 -179.3464 -175.8918 3.6043 -0.3073 -179.9797 -179.8036 0.524 -64.0209 114.8498 173.9882 -7.141 57.6576 -123.4716 178.1141 -1.0201 -0.798 -179.9322 -177.9318 2.5147 0.9843 -178.5692 -0.0692 -179.9017 179.058 -0.7745 -0.3036 179.9783 179.2463 -0.4718 0.7753 -179.6222 -179.3927 0.2098 -0.5918 179.8059 179.1253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 47 47 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 3.131175 0.000000 2.307457 1.350512 0.000000 3.096956 2.531397 3.062001 0.000000 2.272937 3.123074 3.056151 1.355178 0.000000 2.926247 2.546485 3.052110 2.516353 3.006379 0.000000 2.020405 3.175611 3.091729 2.998343 2.850195 1.360439 0.000000 3.410545 2.149516 1.326726 4.205176 4.225148 4.265161 4.344144 0.000000 4.553919 2.221961 2.253586 4.538758 4.934137 4.647815 5.097807 1.406981 0.000000 4.369473 1.351424 2.213819 3.610559 4.325190 3.708113 4.459826 2.197267 1.387249 0.000000 3.377957 4.311289 4.277210 2.155441 1.326742 4.160630 3.997792 5.339164 6.003960 5.401176 0.000000 4.517262 4.628082 4.962455 2.224655 2.252350 4.528291 4.746209 5.978684 6.352413 5.542631 1.407060 0.000000 4.332425 3.647948 4.300697 1.352109 2.213908 3.624285 4.196578 5.324527 5.484092 4.482956 2.198600 1.387099 0.000000 3.101297 4.406395 4.361745 4.112856 3.965073 2.176876 1.337902 5.554770 6.287617 5.625703 4.939729 5.646623 5.157337 0.000000 4.250344 4.703121 5.021228 4.451129 4.695771 2.227669 2.246630 6.182239 6.644608 5.774035 5.638415 6.045043 5.332780 1.405581 0.000000 4.120108 3.690419 4.318808 3.576894 4.171966 1.350998 2.208964 5.451607 5.689571 4.657165 5.179976 5.378134 4.427034 2.206529 1.386134 0.000000 3.192579 1.538685 2.502518 1.551610 2.530715 1.557379 2.547892 3.609226 3.733055 2.619585 3.632427 3.744594 2.623915 3.651350 3.737852 2.616420 0.000000 4.387001 2.248488 3.483737 2.254237 3.499257 2.249825 3.503650 4.391337 4.149281 2.817148 4.395032 4.138757 2.805545 4.393924 4.108046 2.778805 1.198263 0.000000 6.281561 6.396657 6.762180 4.038607 4.056962 6.288194 6.517862 7.694642 7.988253 7.182315 2.942639 1.857283 2.923901 7.295504 7.615831 6.991393 5.504133 5.698561 0.000000 6.316799 4.036052 4.057801 6.288056 6.709888 6.434597 6.917569 2.942807 1.856843 2.924109 7.692293 7.957488 7.095334 8.063094 8.358477 7.377827 5.496348 5.718172 9.464125 0.000000 6.003158 6.482078 6.837900 6.183583 6.447946 4.038049 4.051718 7.948343 8.350798 7.457035 7.264570 7.580657 6.905376 2.935636 1.856079 2.918525 5.487575 5.649960 8.980479 9.986187 0.000000 5.969634 2.843383 4.003388 4.424407 5.492368 4.553308 5.643096 4.024490 2.917654 1.857258 6.406115 6.154315 4.896776 6.657115 6.436916 5.128633 3.398480 2.861692 7.566133 3.664062 7.910116 0.000000 4.052089 3.949713 2.812514 5.672046 5.321431 5.739925 5.454787 1.861675 2.920445 4.019019 6.302185 7.177006 6.787546 6.557296 7.422744 6.935322 5.302348 6.195333 8.817161 3.652040 9.139792 5.788041 0.000000 5.766276 4.438255 5.436273 4.458295 5.429857 2.840504 4.000458 6.392602 6.227414 4.998784 6.316542 6.132184 4.956054 4.028803 2.910371 1.855813 3.378564 2.805797 7.542424 7.690773 3.642905 4.772156 8.074067 0.000000 3.804202 5.964134 5.602924 5.546607 5.021049 3.979587 2.842924 6.712308 7.669408 7.211461 5.784669 6.716273 6.539034 1.856046 2.900850 4.014300 5.354785 6.195396 8.228266 9.411761 3.609716 8.412023 7.307504 5.770155 0.000000 5.936865 4.423520 5.443777 2.844782 4.005632 4.490521 5.441648 6.307660 6.062823 4.857588 4.025546 2.915971 1.857927 6.276389 6.059595 4.933968 3.391204 2.838551 3.658994 7.442393 7.413101 4.536648 7.969787 4.745073 7.852480 0.000000 4.035142 5.833368 5.455847 3.955971 2.815011 5.602853 5.056706 6.409759 7.308850 6.943564 1.861026 2.917916 4.018337 5.809289 6.753255 6.596310 5.329507 6.198985 3.646820 8.936161 8.261736 8.133382 6.920314 7.934899 6.105291 5.785454 0.000000 2.100931 4.250704 3.215785 5.032021 4.366653 3.996229 2.942679 3.835039 5.076693 5.238352 5.459637 6.612551 6.336746 3.469369 4.668243 4.886376 4.658533 5.766741 8.375073 6.592420 6.144283 6.927351 3.862089 6.577554 3.613664 7.802689 5.855906 0.000000 2.656355 3.908074 2.868686 5.243498 4.793839 4.104084 3.348521 3.195516 4.354053 4.672308 5.988573 7.032166 6.585929 3.985746 4.973795 4.995074 4.614249 5.638611 8.845427 5.732789 6.464694 6.368768 3.210116 6.508245 4.432175 7.897592 6.588098 1.106883 0.000000 2.652914 4.709085 3.905796 5.349617 4.781256 3.866733 2.735721 4.650485 5.764097 5.748118 5.873847 6.969332 6.638917 2.828993 4.000004 4.482648 4.863134 5.891017 8.725418 7.313867 5.278997 7.290707 4.867275 6.216163 2.757357 8.027662 6.308741 1.104346 1.770402 0.000000 1.879436 3.985827 2.747776 4.347999 3.387079 4.665356 3.865671 3.199377 4.561678 4.896619 4.184709 5.418489 5.450924 4.884746 6.076520 5.915013 4.579188 5.749298 7.024133 6.026917 7.798140 6.690406 2.972019 7.471835 5.250941 7.098438 4.347654 2.468953 2.820501 3.478719 0.000000 3.059763 5.507212 4.315091 6.146415 5.256676 5.417590 4.278212 4.702135 6.052146 6.428316 6.152802 7.440247 7.383136 4.694627 5.986028 6.319227 5.992658 7.141929 9.091755 7.397890 7.344736 8.201896 4.139028 8.048813 4.345346 8.978682 6.124153 1.494585 2.137966 2.133603 2.591454 0.000000 3.588525 6.465246 5.333239 6.618583 5.554215 6.036588 4.753968 5.879085 7.248863 7.513790 6.224331 7.585044 7.744093 4.963768 6.340574 6.864065 6.708500 7.878633 9.090810 8.671489 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6.556573 6.217565 7.633591 8.332654 7.925907 4.718371 8.285795 5.482447 7.256856 2.932388 3.783238 4.478950 4.547423 1.903284 3.590160 3.452417 4.294495 4.048820 3.430720 4.788142 4.861322 4.681437 4.451407 5.616246 5.445960 2.530875 1.094305 1.820070 1.781742 0.000000 0.0364329 0.0352555 0.0313459 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 723 729 733 734 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -24275.7413286511 -24275.7413287 1 2.417390985738e+04 -8.148410613323e+04 2.125308832367e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354197885 LenY= 3353593379 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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 77. 14182 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 700000000 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.17D-13 1.00D-09 XBig12= 4.18D+02 4.71D+00. AX will form 80 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.17D-13 1.00D-09 XBig12= 6.03D+01 7.64D-01. 141 vectors produced by pass 2 Test12= 1.17D-13 1.00D-09 XBig12= 1.24D+00 1.06D-01. 141 vectors produced by pass 3 Test12= 1.17D-13 1.00D-09 XBig12= 3.74D-02 1.64D-02. 141 vectors produced by pass 4 Test12= 1.17D-13 1.00D-09 XBig12= 6.39D-04 1.47D-03. 141 vectors produced by pass 5 Test12= 1.17D-13 1.00D-09 XBig12= 2.63D-06 9.46D-05. 110 vectors produced by pass 6 Test12= 1.17D-13 1.00D-09 XBig12= 7.32D-09 5.81D-06. 28 vectors produced by pass 7 Test12= 1.17D-13 1.00D-09 XBig12= 1.99D-11 2.62D-07. 3 vectors produced by pass 8 Test12= 1.17D-13 1.00D-09 XBig12= 5.12D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 987 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 483.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.337 95.641 501.539 -50.270 -49.011 491.822 591.552 107.326 663.277 -52.360 -66.559 685.830 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT86744.200S 2022-06-23T20:06:37.000 -483.17540 -483.17501 -483.17179 -483.17111 -62.82359 -62.81989 -62.81955 -62.81899 -62.81687 -62.81456 -62.81412 -62.81091 -62.81024 -56.54783 -56.54410 -56.54376 -56.54342 -56.54324 -56.54320 -56.54099 -56.53972 -56.53953 -56.53939 -56.53919 -56.53885 -56.53868 -56.53863 -56.53836 -56.53674 -56.53660 -56.53512 -56.53444 -56.53440 -56.53426 -56.53387 -56.53381 -56.53067 -56.53062 -56.53000 -56.52994 -14.50290 -14.49301 -14.48561 -14.48551 -14.47254 -14.47062 -10.36070 -10.35754 -10.35463 -10.35425 -10.34822 -10.34752 -10.32115 -10.31585 -10.31512 -10.27054 -10.25093 -10.24620 -10.24588 -10.24334 -10.24163 -10.24066 -10.23065 -8.88282 -8.87913 -8.87878 -8.87814 -8.87601 -8.87380 -8.87332 -8.87012 -8.86944 -6.86016 -6.66818 -6.66438 -6.66403 -6.66345 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1.83595 1.84744 1.86241 1.86695 1.88073 1.89430 1.90707 1.91900 1.92234 1.93637 1.93917 1.94739 1.95221 1.97111 1.98236 1.98796 1.99122 1.99509 2.00182 2.01867 2.04019 2.04474 2.05657 2.07577 2.07725 2.08745 2.09536 2.10461 2.10725 2.12487 2.12634 2.13689 2.14835 2.15776 2.16885 2.17598 2.18029 2.18861 2.19627 2.20242 2.21044 2.21419 2.21748 2.22098 2.23264 2.25554 2.26706 2.27020 2.28916 2.29885 2.30423 2.31767 2.33013 2.34203 2.35724 2.36379 2.39252 2.41047 2.42828 2.45886 2.46614 2.48799 2.50733 2.51400 2.51795 2.52378 2.53467 2.55489 2.56353 2.59141 2.59360 2.60876 2.61878 2.63516 2.64291 2.65283 2.67186 2.68111 2.69121 2.69499 2.69563 2.69823 2.72422 2.73682 2.76105 2.77488 2.78404 2.81368 2.82812 2.83666 2.84873 2.85842 2.86161 2.87994 2.88883 2.89447 2.90382 2.90914 2.92676 2.94209 2.96336 2.96840 3.00425 3.00779 3.02619 3.04618 3.12039 3.13163 3.19253 3.25352 3.39849 3.42349 3.44082 3.45195 3.45862 3.45965 3.46111 3.46255 3.46331 3.47229 3.47476 3.47734 3.47884 3.48580 3.48681 3.48729 3.48926 3.49248 3.49760 3.49925 3.49980 3.50272 3.51466 3.52397 3.52703 3.52806 3.52991 3.54535 3.56442 3.56629 3.56785 3.63329 3.63629 3.63743 3.66070 3.66212 3.66692 3.72939 3.73205 3.74269 3.80038 3.80273 3.80433 3.88244 3.88985 3.89367 3.90320 3.90456 3.90534 57.23165 359.22946 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C H H H C C C C H C H C H H H H C H H H 0.239119 -0.060891 -0.191400 -0.076179 -0.167727 -0.065955 -0.217057 0.026029 -0.134996 0.058168 0.034528 -0.135042 0.055934 0.055749 -0.127669 0.056456 0.130030 -0.080522 0.048099 0.048787 0.060265 0.057862 0.038130 0.069319 0.072211 0.056910 0.042027 -0.113682 0.039032 0.040663 0.088288 -0.014793 -0.012429 -0.052290 -0.022147 0.016550 -0.017939 -0.007587 -0.037223 0.018995 0.018885 0.020623 -0.047401 -0.119878 0.099967 0.080804 0.129378 -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 19 20 21 22 23 24 25 26 27 28 32 33 34 35 37 39 44 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C C C 0.191719 -0.060891 -0.191400 -0.076179 -0.167727 -0.065955 -0.217057 0.026029 -0.134996 0.058168 0.034528 -0.135042 0.055934 0.055749 -0.127669 0.056456 0.049508 0.048099 0.048787 0.060265 0.057862 0.038130 0.069319 0.072211 0.056910 0.042027 -0.033986 -0.014793 0.004121 -0.059877 -0.003153 0.000945 -0.016600 0.278558 0.00000 -5.82180204e-01 1.89091400e-03 2.94321190e-01 4.57336820e+02 9.56409038e+01 5.01538637e+02 -5.02696425e+01 -4.90109617e+01 4.91822089e+02 -7.4311 -0.0017 0.0048 0.0064 1.4840 3.7813 12.3970 17.0817 20.0565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4278 17.0239 19.9778 22.7589 28.4021 32.1080 35.3557 46.6420 51.1830 55.4572 57.0721 66.9840 83.7809 94.1614 97.6313 99.1245 101.5852 108.4376 108.9448 113.0806 116.6457 119.0283 122.5693 142.0932 147.4105 154.6857 165.6389 175.0116 185.4310 186.1386 195.6044 200.2415 221.3724 231.9669 244.8504 245.7255 245.9768 262.3437 282.2309 311.6665 325.7347 342.2396 342.9719 355.8807 380.7428 418.0157 424.9358 454.0412 465.8547 470.4694 491.8385 503.7861 523.1764 532.4386 546.3282 562.0202 583.9025 610.8706 622.8089 629.6848 663.6852 673.4873 676.1416 676.6611 683.1479 694.8150 713.7689 757.4247 760.1838 769.4869 778.5322 804.9351 819.0699 825.4408 853.9478 924.4335 945.3967 990.3635 1001.1230 1011.1257 1029.1262 1030.2449 1044.1463 1048.2119 1053.2408 1059.7564 1070.1853 1073.2511 1114.5993 1133.9769 1152.6831 1156.5447 1157.8434 1162.5589 1189.7255 1231.0395 1239.0116 1244.2435 1253.6788 1268.0401 1304.5043 1344.8483 1376.0956 1377.6636 1381.7688 1403.2582 1412.9001 1413.7822 1414.0654 1418.7738 1424.3891 1437.7301 1441.6463 1455.3078 1468.1715 1512.4404 1528.4812 1534.8756 1538.0498 1617.8976 1644.9729 1670.7678 2233.9700 2673.1444 2694.4213 3018.6044 3055.7918 3090.1956 3149.9748 3152.8000 3163.7223 3168.8053 3170.6849 3181.9029 3220.8095 47.9508 50.5047 9.8002 11.9533 10.2028 48.3114 17.1358 33.4534 45.6889 13.8957 58.6879 5.9981 7.7776 34.7331 8.5262 12.7039 33.6060 30.5867 9.1779 13.0290 26.8285 10.8030 16.0113 9.6550 6.7548 5.3470 12.8237 6.0584 13.3241 12.9609 16.3128 1.7636 2.9979 2.2019 69.5647 58.3859 56.7474 10.1769 12.6511 12.2720 10.9523 7.9439 2.2686 13.4560 1.1897 2.8307 11.1662 11.2224 3.3464 11.8694 10.6295 11.0402 11.8521 11.8115 8.2296 5.4943 13.0737 3.6995 1.1548 5.0202 10.7244 10.9226 9.1428 12.0298 8.4352 11.7320 1.6214 1.6385 4.4756 4.6624 1.4892 1.6546 6.0064 3.5090 1.2573 1.4518 1.0551 1.3868 5.0347 1.3117 9.3408 10.3018 10.5434 1.9671 3.4078 3.0629 10.5557 1.4104 1.1187 1.0682 1.8042 1.0974 2.0016 1.2514 1.1531 6.8133 3.1769 8.1917 1.1734 10.9509 1.3035 1.1151 9.6812 7.1761 11.1272 6.7070 1.7115 8.5065 4.2633 1.0662 8.1266 11.3582 11.8000 12.2570 2.6183 2.8010 12.0532 12.1815 12.1858 1.0251 6.5782 6.8981 1.0133 1.0870 1.0608 1.0626 1.0438 1.1013 1.0870 1.0879 1.0912 1.0963 1.1028 1.1007 1.1074 0.0037 0.0086 0.0023 0.0036 0.0048 0.0293 0.0126 0.0429 0.0705 0.0252 0.1126 0.0159 0.0322 0.1814 0.0479 0.0735 0.2043 0.2119 0.0642 0.0982 0.2151 0.0902 0.1417 0.1149 0.0865 0.0754 0.2073 0.1093 0.2699 0.2646 0.3677 0.0417 0.0866 0.0698 2.4572 2.0771 2.0229 0.4127 0.5937 0.7023 0.6847 0.5482 0.1572 1.0041 0.1016 0.2914 1.1880 1.3631 0.4279 1.5479 1.5150 1.6509 1.9114 1.9729 1.4472 1.0225 2.6262 0.8134 0.2639 1.1728 2.7832 2.9190 2.4627 3.2453 2.3194 3.3370 0.4867 0.5538 1.5238 1.6265 0.5318 0.6316 2.3742 1.4087 0.5402 0.7310 0.5556 0.8014 2.9731 0.7901 5.8287 6.4424 6.7725 1.2734 2.2273 2.0267 7.1229 0.9572 0.8189 0.8093 1.4124 0.8648 1.5810 0.9965 0.9616 6.0835 2.8734 7.4719 1.0866 10.3745 1.3070 1.1883 10.8014 8.0246 12.5172 7.7813 2.0130 10.0176 5.0226 1.2645 9.7144 13.8329 14.4494 15.2948 3.3253 3.7750 16.5910 16.9083 16.9842 1.5809 10.4876 11.3453 2.9796 4.5762 4.5373 5.7048 5.7426 6.1961 6.3546 6.3716 6.4348 6.4856 6.5321 6.5657 6.7682 0.0068 0.0063 0.0091 0.0228 0.0272 0.0808 0.0365 0.0152 0.2270 0.0116 0.0480 0.0384 0.0649 0.0932 0.4136 2.0844 0.3035 0.0534 0.8395 0.5595 0.1435 1.2573 0.7328 1.8182 1.5496 1.1600 1.6418 0.9158 1.2020 0.1587 0.4736 0.3848 1.8533 3.9348 0.4593 0.3812 0.3547 0.2214 0.6468 0.5017 0.8153 0.3630 1.4343 0.0908 1.4283 0.1089 3.8460 2.5464 9.8791 4.5386 0.9285 5.5523 4.5213 15.6832 4.3975 1.1526 7.3190 3.5293 8.2653 1.3495 0.3765 1.4591 0.7168 1.6346 3.6609 0.0554 34.4343 3.3991 76.5351 82.0923 39.4177 9.3435 0.7752 0.8828 0.6438 3.7882 6.6686 0.9648 0.3735 0.3264 70.7277 85.8698 15.1291 9.6262 1.2144 0.5182 38.3524 10.5578 0.9247 0.1082 175.5194 1.8106 222.1204 35.5304 58.2193 98.3083 3.5299 129.7870 6.4158 75.4135 1.2783 26.3651 149.6019 29.9993 208.6027 99.6885 11.6887 23.6254 58.4589 0.4366 198.4653 19.0193 22.5263 199.7301 5.3634 32.0560 25.7801 48.7921 44.9558 10.0595 1.2950 30.3691 159.3487 48.1963 11.3844 37.6195 2.7912 19.0089 10.9443 3.1696 2.2845 34.1232 1.3012 32.1767 2.0495 -0.05 -0.02 -0.06 -0.07 -0.03 -0.06 -0.14 0.03 -0.05 -0.06 0.03 -0.08 -0.04 -0.04 -0.13 -0.07 -0.01 -0.05 -0.02 -0.02 -0.03 -0.10 -0.02 -0.03 0.01 -0.11 -0.03 0.03 -0.12 -0.04 -0.04 0.00 -0.11 -0.06 0.12 -0.03 -0.08 0.14 -0.01 0.07 -0.02 0.04 0.09 -0.01 0.07 0.01 -0.00 0.01 -0.08 -0.00 -0.08 -0.12 0.00 -0.10 -0.07 0.24 0.04 0.11 -0.21 -0.01 0.22 -0.02 0.19 0.20 -0.26 -0.05 -0.18 0.04 -0.02 0.01 0.02 0.04 0.15 -0.04 0.09 -0.12 0.31 0.12 -0.01 -0.09 -0.18 -0.05 0.04 0.02 -0.09 0.06 0.03 -0.01 0.04 0.05 -0.10 -0.00 -0.04 -0.06 0.05 0.03 -0.02 0.03 0.02 -0.09 0.07 0.04 -0.02 0.04 0.03 0.01 0.02 0.01 -0.10 0.07 0.05 -0.12 0.08 0.05 -0.06 0.06 0.04 0.01 0.02 0.02 -0.13 0.09 0.06 -0.06 0.06 0.04 0.03 -0.05 -0.05 -0.11 -0.02 -0.05 -0.12 -0.04 -0.06 -0.12 -0.01 -0.05 -0.09 -0.03 -0.05 -0.05 0.08 0.04 -0.04 0.10 0.04 -0.05 0.11 0.04 -0.05 0.10 0.02 -0.04 0.10 0.02 -0.08 0.09 0.06 -0.06 0.07 0.06 0.06 0.03 0.05 0.16 -0.03 0.06 0.10 0.01 0.06 -0.01 -0.01 -0.08 -0.00 -0.09 -0.17 -0.03 -0.01 -0.09 -0.08 0.05 0.07 -0.11 0.06 0.07 -0.11 0.09 0.07 -0.07 0.12 0.05 -0.09 0.13 0.05 0.04 -0.29 -0.36 0.38 -0.17 0.08 -0.16 0.04 0.08 0.19 -0.05 0.08 0.05 0.03 0.04 -0.15 0.12 0.08 -0.07 0.03 0.07 -0.04 -0.06 -0.15 0.03 -0.04 -0.10 -0.04 0.06 0.03 -0.03 0.06 0.03 -0.05 0.06 0.03 -0.03 0.07 0.01 -0.04 0.05 0.02 -0.06 0.05 0.02 -0.03 0.05 0.01 -0.07 0.05 0.01 -0.07 0.05 0.03 -0.03 0.05 -0.00 -0.01 0.05 0.00 -0.05 0.04 -0.00 -0.08 0.04 0.01 -0.02 0.04 -0.01 -0.05 0.04 -0.01 -0.04 0.06 0.05 -0.07 0.05 0.03 -0.07 0.01 0.04 -0.09 0.07 0.05 -0.06 0.07 0.03 0.02 -0.02 -0.01 0.03 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.04 -0.03 0.00 0.04 -0.02 0.03 0.02 -0.00 0.01 -0.05 -0.02 0.01 -0.03 0.01 0.02 -0.00 0.02 -0.01 -0.02 -0.01 -0.04 -0.02 -0.03 -0.02 -0.02 -0.02 0.03 -0.00 0.01 0.03 0.00 0.02 0.01 -0.04 0.02 -0.01 0.07 -0.03 -0.10 -0.03 -0.07 0.07 0.00 0.01 -0.05 0.06 -0.05 -0.05 -0.02 -0.04 -0.00 -0.02 -0.01 0.02 0.04 0.07 0.00 -0.09 -0.05 0.02 -0.01 0.01 0.01 -0.09 0.01 0.02 0.02 -0.06 -0.01 -0.01 -0.02 0.03 0.04 0.10 0.01 0.17 0.12 0.07 -0.04 0.17 0.02 0.22 0.20 -0.03 0.24 0.06 0.09 0.01 0.26 0.09 -0.14 0.16 0.06 0.14 0.28 0.00 0.32 0.21 0.12 -0.06 0.32 0.08 0.17 0.35 0.04 -0.04 -0.01 -0.03 -0.02 -0.02 -0.02 -0.04 -0.01 -0.04 -0.01 -0.03 -0.03 -0.03 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AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,39,35,37,33,34,32;44;1;43/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:47nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHH2C3C3C3C3HC3HC3HHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1;s28;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;s1;s31;s44;s44;s44;/rC:18.433,2.8999,12.9266;17.5289,2.0291,15.7952;18.2723,3.0024,15.2262;15.7717,1.7326,13.9972;16.1836,2.5916,13.0334;17.8043,.2492,13.995;18.4626,.8805,12.9856;18.7022,3.7816,16.2102;18.2442,3.3186,17.4573;17.4953,2.1959,17.1358;15.1047,2.9556,12.3525;13.9499,2.3472,12.8781;14.4311,1.5728,13.9234;19.0133,-.0615,12.2116;18.742,-1.3351,12.7407;17.9709,-1.0852,13.8652;16.7962,1.0067,14.9089;16.2239,.2089,15.5958;12.1936,2.5284,12.3018;18.5612,4.0412,19.1381;19.2814,-2.9817,12.0753;16.5731,1.08,18.2992;19.7428,5.2977,15.919;17.2654,-2.3365,15.0401;19.9242,.2616,10.627;13.4492,.4834,15.064;15.1674,4.081,10.8716;20.5327,2.9714,12.939;20.8634,2.9851,13.9952;20.902,2.0236,12.5092;18.81,4.7268,13.1555;21.1442,4.1216,12.2063;20.9912,4.2724,10.8173;21.8756,5.1077,12.8846;21.5287,5.3643,10.144;20.4234,3.5172,10.262;22.4132,6.2063,12.2149;22.0301,5.002,13.9645;22.2375,6.3444,10.8406;21.3913,5.4547,9.0616;22.9789,6.9587,12.774;22.6551,7.2066,10.3121;18.5047,2.7954,11.3554;18.067,5.4335,12.6614;17.2037,5.6091,13.3164;18.7196,6.3219,12.6406;17.768,5.2005,11.6349;/R:/0/N:44,39,35,37,33,34,28,32,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,31/E:(3,4)(5,6)(9,10,11)(12,13,14)(15,16,17)(19,20,21)(22,23,24)(25,26,27)(29,30,31)(32,33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,35.2 Gaussian 16 23-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2TZVP SP #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210.3861000000002 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,39,35,37,33,34,32;44;1;43/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:47nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHH2C3C3C3C3HC3HC3HHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1;s28;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;s1;s31;s44;s44;s44;/rC:18.433,2.8999,12.9266;17.5289,2.0291,15.7952;18.2723,3.0024,15.2262;15.7717,1.7326,13.9972;16.1836,2.5916,13.0334;17.8043,.2492,13.995;18.4626,.8805,12.9856;18.7022,3.7816,16.2102;18.2442,3.3186,17.4573;17.4953,2.1959,17.1358;15.1047,2.9556,12.3525;13.9499,2.3472,12.8781;14.4311,1.5728,13.9234;19.0133,-.0615,12.2116;18.742,-1.3351,12.7407;17.9709,-1.0852,13.8652;16.7962,1.0067,14.9089;16.2239,.2089,15.5958;12.1936,2.5284,12.3018;18.5612,4.0412,19.1381;19.2814,-2.9817,12.0753;16.5731,1.08,18.2992;19.7428,5.2977,15.919;17.2654,-2.3365,15.0401;19.9242,.2616,10.627;13.4492,.4834,15.064;15.1674,4.081,10.8716;20.5327,2.9714,12.939;20.8634,2.9851,13.9952;20.902,2.0236,12.5092;18.81,4.7268,13.1555;21.1442,4.1216,12.2063;20.9912,4.2724,10.8173;21.8756,5.1077,12.8846;21.5287,5.3643,10.144;20.4234,3.5172,10.262;22.4132,6.2063,12.2149;22.0301,5.002,13.9645;22.2375,6.3444,10.8406;21.3913,5.4547,9.0616;22.9789,6.9587,12.774;22.6551,7.2066,10.3121;18.5047,2.7954,11.3554;18.067,5.4335,12.6614;17.2037,5.6091,13.3164;18.7196,6.3219,12.6406;17.768,5.2005,11.6349;/R:/0/N:44,39,35,37,33,34,28,32,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,31/E:(3,4)(5,6)(9,10,11)(12,13,14)(15,16,17)(19,20,21)(22,23,24)(25,26,27)(29,30,31)(32,33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,35.2 NProcShared=40 LindaWorkers=c11-22-ib mem=25GB chk=TpBr3Ir-benzyl-H-methane-TStol-b.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=12,74=-54,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=12/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TpBr3Ir-benzyl-H-methane-TStol-b 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 47 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 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 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 47 47 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 3.131175 0.000000 2.307457 1.350512 0.000000 3.096956 2.531397 3.062001 0.000000 2.272937 3.123074 3.056151 1.355178 0.000000 2.926247 2.546485 3.052110 2.516353 3.006379 0.000000 2.020405 3.175611 3.091729 2.998343 2.850195 1.360439 0.000000 3.410545 2.149516 1.326726 4.205176 4.225148 4.265161 4.344144 0.000000 4.553919 2.221961 2.253586 4.538758 4.934137 4.647815 5.097807 1.406981 0.000000 4.369473 1.351424 2.213819 3.610559 4.325190 3.708113 4.459826 2.197267 1.387249 0.000000 3.377957 4.311289 4.277210 2.155441 1.326742 4.160630 3.997792 5.339164 6.003960 5.401176 0.000000 4.517262 4.628082 4.962455 2.224655 2.252350 4.528291 4.746209 5.978684 6.352413 5.542631 1.407060 0.000000 4.332425 3.647948 4.300697 1.352109 2.213908 3.624285 4.196578 5.324527 5.484092 4.482956 2.198600 1.387099 0.000000 3.101297 4.406395 4.361745 4.112856 3.965073 2.176876 1.337902 5.554770 6.287617 5.625703 4.939729 5.646623 5.157337 0.000000 4.250344 4.703121 5.021228 4.451129 4.695771 2.227669 2.246630 6.182239 6.644608 5.774035 5.638415 6.045043 5.332780 1.405581 0.000000 4.120108 3.690419 4.318808 3.576894 4.171966 1.350998 2.208964 5.451607 5.689571 4.657165 5.179976 5.378134 4.427034 2.206529 1.386134 0.000000 3.192579 1.538685 2.502518 1.551610 2.530715 1.557379 2.547892 3.609226 3.733055 2.619585 3.632427 3.744594 2.623915 3.651350 3.737852 2.616420 0.000000 4.387001 2.248488 3.483737 2.254237 3.499257 2.249825 3.503650 4.391337 4.149281 2.817148 4.395032 4.138757 2.805545 4.393924 4.108046 2.778805 1.198263 0.000000 6.281561 6.396657 6.762180 4.038607 4.056962 6.288194 6.517862 7.694642 7.988253 7.182315 2.942639 1.857283 2.923901 7.295504 7.615831 6.991393 5.504133 5.698561 0.000000 6.316799 4.036052 4.057801 6.288056 6.709888 6.434597 6.917569 2.942807 1.856843 2.924109 7.692293 7.957488 7.095334 8.063094 8.358477 7.377827 5.496348 5.718172 9.464125 0.000000 6.003158 6.482078 6.837900 6.183583 6.447946 4.038049 4.051718 7.948343 8.350798 7.457035 7.264570 7.580657 6.905376 2.935636 1.856079 2.918525 5.487575 5.649960 8.980479 9.986187 0.000000 5.969634 2.843383 4.003388 4.424407 5.492368 4.553308 5.643096 4.024490 2.917654 1.857258 6.406115 6.154315 4.896776 6.657115 6.436916 5.128633 3.398480 2.861692 7.566133 3.664062 7.910116 0.000000 4.052089 3.949713 2.812514 5.672046 5.321431 5.739925 5.454787 1.861675 2.920445 4.019019 6.302185 7.177006 6.787546 6.557296 7.422744 6.935322 5.302348 6.195333 8.817161 3.652040 9.139792 5.788041 0.000000 5.766276 4.438255 5.436273 4.458295 5.429857 2.840504 4.000458 6.392602 6.227414 4.998784 6.316542 6.132184 4.956054 4.028803 2.910371 1.855813 3.378564 2.805797 7.542424 7.690773 3.642905 4.772156 8.074067 0.000000 3.804202 5.964134 5.602924 5.546607 5.021049 3.979587 2.842924 6.712308 7.669408 7.211461 5.784669 6.716273 6.539034 1.856046 2.900850 4.014300 5.354785 6.195396 8.228266 9.411761 3.609716 8.412023 7.307504 5.770155 0.000000 5.936865 4.423520 5.443777 2.844782 4.005632 4.490521 5.441648 6.307660 6.062823 4.857588 4.025546 2.915971 1.857927 6.276389 6.059595 4.933968 3.391204 2.838551 3.658994 7.442393 7.413101 4.536648 7.969787 4.745073 7.852480 0.000000 4.035142 5.833368 5.455847 3.955971 2.815011 5.602853 5.056706 6.409759 7.308850 6.943564 1.861026 2.917916 4.018337 5.809289 6.753255 6.596310 5.329507 6.198985 3.646820 8.936161 8.261736 8.133382 6.920314 7.934899 6.105291 5.785454 0.000000 2.100931 4.250704 3.215785 5.032021 4.366653 3.996229 2.942679 3.835039 5.076693 5.238352 5.459637 6.612551 6.336746 3.469369 4.668243 4.886376 4.658533 5.766741 8.375073 6.592420 6.144283 6.927351 3.862089 6.577554 3.613664 7.802689 5.855906 0.000000 2.656355 3.908074 2.868686 5.243498 4.793839 4.104084 3.348521 3.195516 4.354053 4.672308 5.988573 7.032166 6.585929 3.985746 4.973795 4.995074 4.614249 5.638611 8.845427 5.732789 6.464694 6.368768 3.210116 6.508245 4.432175 7.897592 6.588098 1.106883 0.000000 2.652914 4.709085 3.905796 5.349617 4.781256 3.866733 2.735721 4.650485 5.764097 5.748118 5.873847 6.969332 6.638917 2.828993 4.000004 4.482648 4.863134 5.891017 8.725418 7.313867 5.278997 7.290707 4.867275 6.216163 2.757357 8.027662 6.308741 1.104346 1.770402 0.000000 1.879436 3.985827 2.747776 4.347999 3.387079 4.665356 3.865671 3.199377 4.561678 4.896619 4.184709 5.418489 5.450924 4.884746 6.076520 5.915013 4.579188 5.749298 7.024133 6.026917 7.798140 6.690406 2.972019 7.471835 5.250941 7.098438 4.347654 2.468953 2.820501 3.478719 0.000000 3.059763 5.507212 4.315091 6.146415 5.256676 5.417590 4.278212 4.702135 6.052146 6.428316 6.152802 7.440247 7.383136 4.694627 5.986028 6.319227 5.992658 7.141929 9.091755 7.397890 7.344736 8.201896 4.139028 8.048813 4.345346 8.978682 6.124153 1.494585 2.137966 2.133603 2.591454 0.000000 3.588525 6.465246 5.333239 6.618583 5.554215 6.036588 4.753968 5.879085 7.248863 7.513790 6.224331 7.585044 7.744093 4.963768 6.340574 6.864065 6.708500 7.878633 9.090810 8.671489 7.558326 9.256951 5.351410 8.682826 4.154616 9.448468 5.827236 2.530690 3.431143 2.815598 3.229770 1.405494 0.000000 4.089945 6.069839 4.785223 7.063018 6.225078 6.435344 5.433954 4.784126 6.107174 6.762986 7.124602 8.392622 8.306310 5.946997 7.165932 7.386479 6.834910 7.955487 10.036548 7.157409 8.533731 8.582383 3.713810 9.017576 5.691170 9.855871 7.078563 2.523896 2.600662 3.255903 3.100961 1.402669 2.398713 0.000000 4.837363 7.684948 6.481616 7.821766 6.678852 7.407184 6.130289 6.876976 8.273954 8.671400 7.207498 8.603283 8.890233 6.327896 7.706606 8.252366 8.005618 9.189197 9.992135 9.563025 8.856480 10.460521 6.045266 10.072289 5.370789 10.644690 6.530168 3.811845 4.575527 4.140966 4.106952 2.438278 1.390900 2.774402 0.000000 3.382812 6.419463 5.434693 6.227015 5.149159 5.610320 4.267958 6.197901 7.520768 7.587492 5.742403 7.079508 7.286656 4.312443 5.702379 6.338802 6.407311 7.551866 8.536312 9.084544 6.843176 9.239244 5.969572 8.189653 3.313829 8.994687 5.321253 2.734313 3.796597 2.740451 3.526884 2.159906 1.095910 3.393651 2.155767 0.000000 5.223148 7.356925 6.039831 8.203673 7.248749 7.739410 6.675745 5.967645 7.294040 8.030237 8.000063 9.325217 9.386305 7.130600 8.404054 8.696190 8.114460 9.257788 10.861602 8.213200 9.708175 9.869449 4.655903 10.366396 6.637480 11.010148 7.669640 3.811202 3.993465 4.457123 4.007069 2.440588 2.777696 1.394461 2.404166 3.873566 0.000000 4.293669 5.696567 4.439720 7.061002 6.392117 6.359875 5.538254 4.196100 5.419147 6.204516 7.399227 8.574255 8.337045 6.149260 7.243549 7.317183 6.651948 7.703689 10.278125 6.302593 8.652476 7.996985 3.023159 8.815540 6.168072 9.760099 7.583637 2.723467 2.330259 3.501695 3.331557 2.156708 3.393639 1.096001 3.870294 4.300591 2.158306 0.000000 5.539862 8.083330 6.791475 8.546267 7.452593 8.170352 6.978854 6.920835 8.299572 8.906609 8.040312 9.424018 9.654601 7.301404 8.648919 9.085704 8.639969 9.819288 10.843231 9.363137 9.861003 10.743869 5.754086 10.849669 6.511279 11.376405 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5.408411 6.556573 6.217565 7.633591 8.332654 7.925907 4.718371 8.285795 5.482447 7.256856 2.932388 3.783238 4.478950 4.547423 1.903284 3.590160 3.452417 4.294495 4.048820 3.430720 4.788142 4.861322 4.681437 4.451407 5.616246 5.445960 2.530875 1.094305 1.820070 1.781742 0.000000 0.0364329 0.0352555 0.0313459 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1402 1396 1396 1396 1402 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -24279.0609717849 -24279.1392483780 -0.078276593053 -24279.6892766445 -0.550028266563 -24279.6879162222 0.001360422339 -24279.6913292860 -0.003413063769 -24279.6919209222 -0.000591636242 -24279.6919415711 -0.000020648884 -24279.6919681985 -0.000026627429 -24279.6919690443 -0.000000845757 -24279.6919695877 -0.000000543467 -24279.6919696343 -0.000000046522 -24279.6919696360 -0.000000001699 -24279.6919696368 -0.000000000808 -24279.6919696370 -0.000000000226 -24279.6919696 14 2.418003578373e+04 -8.149666998484e+04 2.125557560793e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3350974995 LenY= 3348774223 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. 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2.27103 2.27449 2.28321 2.29563 2.29811 2.30410 2.30982 2.31715 2.32195 2.33581 2.34109 2.34427 2.35404 2.36340 2.36565 2.37066 2.37942 2.38929 2.39845 2.40056 2.41091 2.41363 2.41973 2.42281 2.43092 2.44008 2.44983 2.46262 2.46475 2.47830 2.47994 2.48646 2.49931 2.50373 2.51452 2.52603 2.53269 2.54496 2.55283 2.55624 2.56866 2.57352 2.57950 2.58327 2.58908 2.59768 2.60304 2.60726 2.60878 2.61281 2.62325 2.62777 2.63891 2.64738 2.65541 2.65967 2.66512 2.66981 2.67247 2.67521 2.67752 2.68556 2.68803 2.69809 2.70297 2.71186 2.71759 2.71928 2.72865 2.73074 2.73816 2.74453 2.74679 2.75043 2.75577 2.76517 2.76782 2.77655 2.77813 2.78987 2.79140 2.79469 2.79617 2.80141 2.81127 2.81537 2.81657 2.82435 2.82599 2.83591 2.83799 2.84393 2.85083 2.86069 2.86306 2.87825 2.88371 2.89383 2.89785 2.91165 2.93086 2.93532 2.94399 2.96169 2.96561 2.97578 2.98328 2.99411 2.99759 3.00749 3.01110 3.01777 3.02498 3.03066 3.03386 3.04882 3.05079 3.05483 3.06409 3.06864 3.07288 3.07879 3.07985 3.08901 3.09127 3.09277 3.09537 3.10185 3.10615 3.10939 3.12131 3.13117 3.13641 3.14020 3.14583 3.15180 3.15684 3.15887 3.16136 3.16631 3.18312 3.18881 3.19043 3.19196 3.19709 3.20673 3.21246 3.21648 3.22576 3.22714 3.23449 3.23948 3.24590 3.24863 3.25985 3.26872 3.27323 3.27570 3.27702 3.28274 3.28743 3.29460 3.29989 3.30876 3.31395 3.31875 3.32461 3.32859 3.33259 3.33515 3.34581 3.35275 3.35808 3.36172 3.36472 3.37031 3.37385 3.37939 3.38600 3.39298 3.39673 3.40058 3.40836 3.42106 3.42348 3.42685 3.43350 3.43781 3.44042 3.44260 3.44790 3.45759 3.45957 3.46700 3.47340 3.47885 3.48251 3.48760 3.49261 3.49943 3.50969 3.51554 3.52680 3.53311 3.53536 3.54727 3.56153 3.56787 3.57343 3.59597 3.59949 3.61547 3.62079 3.63975 3.64303 3.65163 3.65848 3.66296 3.66733 3.67595 3.68600 3.70666 3.71058 3.72882 3.73152 3.73578 3.74468 3.75510 3.75887 3.76424 3.77375 3.79348 3.79440 3.80977 3.81306 3.82478 3.84179 3.85166 3.85747 3.86844 3.87260 3.89055 3.91060 3.91760 3.92488 3.93412 3.98457 3.99919 4.00040 4.00349 4.00674 4.00782 4.01062 4.02223 4.02599 4.03151 4.03807 4.04140 4.04823 4.05102 4.05827 4.06003 4.07075 4.07617 4.07773 4.07825 4.08019 4.08596 4.08957 4.09688 4.10557 4.10691 4.11239 4.11322 4.12178 4.12330 4.12683 4.12754 4.13006 4.13800 4.14188 4.14482 4.14827 4.15620 4.16632 4.16946 4.17086 4.17519 4.18275 4.18760 4.19012 4.19409 4.19859 4.20331 4.20663 4.21045 4.21398 4.21466 4.21821 4.22112 4.22912 4.24110 4.25536 4.25917 4.26173 4.26226 4.27518 4.27961 4.29175 4.30415 4.31293 4.32228 4.32616 4.35250 4.36678 4.37383 4.37829 4.37954 4.38703 4.38847 4.41371 4.41846 4.43167 4.44161 4.47616 4.50124 4.50396 4.51926 4.53068 4.55184 4.55639 4.57237 4.58617 4.59931 4.60185 4.60887 4.61659 4.64265 4.64513 4.66896 4.68743 4.69380 4.70682 4.71937 4.72784 4.73321 4.73931 4.75431 4.75922 4.77895 4.80870 4.82632 4.83097 4.84091 4.85488 4.86519 4.86765 4.87185 4.87845 4.88747 4.90999 4.91210 4.94112 4.94888 4.95391 4.96379 4.98717 5.00141 5.00663 5.01170 5.01907 5.06067 5.08838 5.09036 5.09857 5.10576 5.11461 5.12512 5.13978 5.15343 5.17674 5.18773 5.18880 5.20562 5.21103 5.23183 5.24372 5.24981 5.27805 5.29340 5.32057 5.38088 5.40877 5.43175 5.43875 5.45997 5.46499 5.47999 5.50264 5.52767 5.54044 5.56175 5.59103 5.59904 5.61525 5.62014 5.62867 5.63565 5.67956 5.77888 5.78139 5.79329 5.96763 6.03597 6.04056 6.07658 6.10426 6.16545 6.90415 7.00213 7.01645 7.74541 7.75243 7.75647 7.84741 7.85916 7.87044 7.92279 7.92835 7.93203 15.62174 22.10140 22.24215 22.47045 22.51005 22.53544 22.56503 22.57520 22.62733 22.72444 22.77928 22.84675 22.85119 22.86200 22.95831 22.96634 22.97827 23.18716 32.36213 32.41359 32.50528 32.72243 32.76054 32.77591 36.16133 37.45394 38.32302 59.05033 362.94246 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C H H H C C C C H C H C H H H H C H H H 0.524204 0.161462 -0.453832 0.132517 -0.420122 0.083242 -0.275460 0.134676 -0.111970 0.019725 0.151499 -0.103994 0.020714 0.117334 -0.098453 0.018391 0.037183 -0.116063 0.032210 0.034318 0.043439 0.047244 0.025867 0.053567 0.059240 0.045816 0.024160 -0.449515 0.118060 0.104999 0.032261 0.129002 -0.174311 -0.203334 -0.124391 0.136041 -0.123259 0.126150 -0.114257 0.105576 0.104464 0.105851 -0.043335 -0.394508 0.162522 0.163163 0.151906 -0.00000 -1.2943 0.1453 0.6433 1.4526 -377.3171 -309.8849 -300.8564 3.2614 -7.7402 -2.0508 -47.9643 19.4679 28.4964 3.2614 -7.7402 -2.0508 -18888.6488 -1943.8570 -12895.4090 -5460.7213 -629.8347 -5046.2346 -5613.1283 -754.3872 -4315.7081 -4.9425 -669987.2565 -19881.1615 -372984.3089 -37132.3606 -257204.9024 -35442.0007 -27110.9418 -232034.2346 -29948.4060 -101756.5425 -171619.8887 -65397.7821 -9210.0906 -75797.6756 -13018.6606 GINC-C11-22 INGALSC 2022-06-23T00:00:00.000 0 TpBr3Ir-benzyl-H-methane-TStol-b 0 1 Version=ES64L-G16RevC.01 HF=-24279.6919696 RMSD=4.960e-09 Dipole=-0.5091974,0.0571739,0.253105 Quadrupole=-35.6602851,14.4738864,21.1863987,2.4247878,-5.7546804,-1.5247554 PG=Unknown 0 18.4329989303 2.899875588 12.9266160649 0 17.528855382 2.0291048193 15.795158889 0 18.2723291785 3.0024490454 15.2261858156 0 15.7717157652 1.7326203759 13.9972350009 0 16.1835979706 2.5915851938 13.0333676285 0 17.8043041644 0.2491750535 13.9950024576 0 18.4625645254 0.880548744 12.9856193426 0 18.7022233467 3.7816397135 16.2101850062 0 18.2441610694 3.3185576598 17.4573137908 0 17.4952946133 2.1959243954 17.135827179 0 15.1046575293 2.9556246328 12.3524799596 0 13.9499347372 2.3472149115 12.8780933062 0 14.4311172732 1.5727812164 13.9234446698 0 19.0133352383 -0.0615460585 12.2116105 0 18.7420027057 -1.3351442838 12.7407445158 0 17.9709378009 -1.0852071324 13.8651807505 0 16.7961635207 1.0067415238 14.9088815004 0 16.2239334282 0.2089047423 15.595789294 0 12.1936344654 2.5284179798 12.3018326846 0 18.5612263243 4.0411834242 19.1381317179 0 19.2813579641 -2.9817410516 12.0752802094 0 16.5730680111 1.0799610038 18.2992404079 0 19.7427740022 5.2976594284 15.9190306074 0 17.2653683958 -2.3365084696 15.040110074 0 19.9241658899 0.2616303652 10.6270435505 0 13.4491797874 0.4833939698 15.0640268159 0 15.167384595 4.0810279502 10.8716189998 0 20.532674158 2.9714413119 12.9390146615 0 20.8634332993 2.9850902535 13.9952353042 0 20.9019671888 2.0235712167 12.509193676 0 18.810030901 4.7268214834 13.1555126495 0 21.1441969379 4.1216255129 12.2062804907 0 20.9912252211 4.2723686806 10.8172915758 0 21.8755644564 5.1077329952 12.8846414419 0 21.5287380771 5.3643135103 10.1439869805 0 20.4234443417 3.5172240341 10.2619533996 0 22.4132136241 6.2063302718 12.2149106744 0 22.030129577 5.0020141194 13.9645259399 0 22.2374910677 6.3443651705 10.8406156499 0 21.3913472858 5.4546826077 9.0616456558 0 22.9788743763 6.9587193968 12.7739575338 0 22.6551385759 7.2065897375 10.3121209301 0 18.5046616135 2.7953923698 11.3553552026 0 18.0670336411 5.4335424212 12.661426778 0 17.2037430878 5.6090615238 13.3163738844 0 18.7195555624 6.3219408015 12.6406121105 0 17.7679823923 5.2004888408 11.6348997215