Gaussian 16 GINC-BORG010 MSIDRO Title ES64L-G16RevB.01 29-Jul-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 132 132 C1[X(C20H21IrNO2P)] C1[X(C20H21IrNO2P)] RB3LYP Gen FOpt #p opt freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 509.4102609999999 0 1 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHH0H0/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;;;/rC:4.662,-1.6096,-2.3235;3.9967,-.8203,-1.996;4.9785,.7047,-3.2142;4.1834,.5021,-2.5073;3.2971,1.5353,-2.0693;2.9352,-1.1147,-1.0841;2.2612,1.2516,-1.1252;3.4245,2.863,-2.5852;2.4937,3.8566,-2.148;4.1995,3.0987,-3.304;2.5722,4.8583,-2.5522;1.4917,3.517,-1.1859;.8025,4.2954,-.8827;1.3464,2.219,-.6037;.7048,2.6319,2.1812;2.0646,-.0757,-.6503;.1957,1.8247,.6433;2.616,-2.3955,-.5342;1.9215,-4.8461,.574;3.3722,-3.5348,-.8395;1.4933,-2.4551,.3299;1.1709,-3.7047,.8762;3.0231,-4.7625,-.2841;4.2294,-3.4775,-1.5032;.3188,-3.797,1.5449;3.6053,-5.6488,-.5178;.5467,-.595,.6164;1.5643,-.3657,1.7894;-.6554,-1.1524,1.9325;-1.3104,-1.5404,2.8019;-1.173,2.0978,3.1851;-1.2241,2.4035,.2231;.1283,2.5685,4.2904;1.6456,-5.8038,1.0085;-.6511,4.3238,1.875;.636,4.6311,3.0599;.4116,4.1092,2.1053;-.0733,2.0448,3.3318;2.1792,2.4403,2.4333;1.0092,4.6374,1.334;2.8207,2.9003,1.6528;2.5026,2.8946,3.3939;2.4837,1.3743,2.4916;.1629,.9775,3.5198;-.535,-1.371,-1.0664;-.7822,-.0987,-.9529;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;45;46/E:(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4;; /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/68061/Gau-3103346.inp" -scrdir="/tmp/jobs/msidro/68061/" nprocshared=32 mem=128GB #p opt freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIE 1/18=20,19=15,26=3,38=1,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 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 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 27 29 31 33 35 36 37 38 39 39 39 45 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 46 30 38 38 37 37 40 44 41 42 43 46 1.083 1.43 1.43 1.083 1.43 1.43 1.43 1.4233 1.43 1.43 1.4233 1.43 1.083 1.083 1.43 1.083 1.43 1.742 1.81 1.508 1.508 1.508 2.0441 2.4451 1.5899 1.4011 1.418 1.3991 1.3988 1.0872 1.392 1.0856 1.4014 2.1067 1.0871 1.086 1.5697 1.8675 2.1458 2.1154 1.1557 1.1106 1.1108 1.1083 1.1109 1.1096 1.1092 1.11 1.1108 1.1101 1.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 16 17 17 17 17 17 21 21 21 21 28 28 28 29 29 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 46 21 28 29 45 46 28 29 45 46 29 45 46 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 119.0582 119.9133 121.0184 120.1459 118.5378 121.3156 120.5166 120.3386 119.1391 119.874 126.5397 113.5835 124.7488 120.3581 114.8852 118.478 120.3503 121.1625 118.7765 119.7873 121.4342 117.6213 124.1032 118.2754 113.6138 122.0395 124.3382 109.8429 109.2367 111.1192 108.6309 108.8477 109.1206 119.6399 117.2362 123.1111 108.7541 96.9699 108.5586 114.227 108.2627 119.0492 121.6013 116.6634 121.7347 120.41 119.7433 119.8466 119.6563 121.0989 119.2448 117.2038 113.6751 129.1191 121.3209 118.9514 119.727 119.6732 120.3599 119.9668 82.0674 78.835 86.8205 88.8655 86.9695 160.0081 86.5751 101.2577 107.1088 71.6898 86.5202 96.9806 78.4929 112.8624 86.2339 164.9452 158.0205 96.9068 100.8638 112.743 112.1913 113.3658 106.3425 106.2497 105.3559 113.0544 112.4066 113.206 105.7395 106.208 105.5894 113.2582 112.1588 113.5139 105.6856 106.0432 105.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A98 A99 A100 A101 16 27 16 27 27 29 27 29 29 30 29 30 17 19 17 19 -1 -1 -2 -2 183.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5451 187.2688 175.3791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 32 32 32 32 32 32 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 18 22 22 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 46 17 21 28 45 46 16 21 28 29 45 46 16 21 28 29 45 46 16 21 28 29 45 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 46 16 17 28 29 45 46 0.199 179.8892 -178.6441 1.0462 179.7583 -0.8871 -1.4084 177.9462 0.9324 -178.1887 -179.3811 1.4978 178.5133 -2.5678 -2.3552 176.5638 178.2812 -0.6283 -0.8519 -179.7614 -0.2264 178.5085 -179.6607 -0.9258 1.1954 -178.5279 -179.4152 0.8615 4.1771 -174.8043 -174.7945 6.224 2.1957 -176.4614 -178.7835 2.5594 -178.6702 1.8306 0.2301 -179.2691 -179.7495 0.2551 0.7649 -179.2305 -3.0982 175.8562 176.9064 -4.1392 108.9829 -9.5782 -133.4304 -69.8869 171.552 47.6999 74.4697 -178.474 -43.3049 -166.4755 -59.4191 75.7499 -46.0318 61.0246 -163.8064 55.5161 175.5494 -65.2559 -63.9099 56.1233 175.318 177.3825 -62.5843 56.6104 -54.9873 -174.6148 65.8445 64.8173 -54.8102 -174.3509 -176.6472 63.7254 -55.8153 62.7598 -177.7168 -58.2414 -58.3279 61.1955 -179.3291 -176.7279 -57.2045 62.2709 174.6046 0.5472 87.6238 -77.947 -113.4705 -6.7081 179.2345 -93.6889 100.7403 65.2168 7.4198 24.7028 94.6823 -179.849 -78.9219 -82.0006 -106.7972 -89.5143 -19.5347 65.934 166.8611 163.7823 123.1852 140.4681 -149.5523 -64.0837 36.8435 33.7647 -179.825 0.2304 -0.1157 179.9396 -179.9454 -0.4179 0.3317 179.8592 0.2391 179.9202 -179.6935 -0.0124 -0.008 179.9768 179.9245 -0.0906 -0.0516 179.9635 179.8941 -0.0908 -0.391 179.9303 -179.8332 0.4881 -0.066 -17.5191 -87.5077 -173.2788 91.0563 81.7877 179.3923 161.9392 91.9506 6.1795 -89.4854 -98.754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00591 0.00620 0.00660 0.00669 0.00800 0.00936 0.00986 0.01068 0.01371 0.01525 0.01596 0.01658 0.01690 0.01692 0.01692 0.01693 0.01694 0.01696 0.01700 0.01720 0.01840 0.01901 0.02085 0.02090 0.02103 0.02126 0.02136 0.02157 0.02961 0.03151 0.03718 0.04843 0.05010 0.05227 0.05372 0.05545 0.05562 0.05611 0.05651 0.05839 0.05845 0.05855 0.05978 0.06274 0.06740 0.09338 0.09497 0.10395 0.11735 0.14030 0.14529 0.15012 0.15747 0.15796 0.15960 0.15970 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16016 0.16038 0.16128 0.16262 0.17539 0.18023 0.18658 0.20728 0.20824 0.21719 0.22014 0.22187 0.22568 0.22660 0.23546 0.24088 0.24430 0.24551 0.24994 0.25034 0.25447 0.28638 0.29434 0.31353 0.31639 0.31678 0.32510 0.32517 0.32527 0.32544 0.32605 0.32656 0.32721 0.32848 0.32903 0.33404 0.35136 0.35166 0.35285 0.35328 0.35630 0.35635 0.35635 0.35644 0.35706 0.36102 0.37280 0.38314 0.38962 0.39901 0.40330 0.40797 0.40921 0.40995 0.41148 0.41759 0.43055 0.44153 0.45516 0.45690 0.46519 0.49771 0.55315 1.30992 -1.36526858e-07 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 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.04594 2.59173 2.68391 2.05304 2.68317 2.69363 2.67758 2.54390 2.77325 2.68576 2.60218 2.60678 2.05267 2.05187 2.67269 2.05149 2.61851 3.51631 3.58376 2.90921 2.91135 2.90340 3.97677 4.55253 2.88862 2.65802 2.68897 2.64423 2.64371 2.05477 2.63107 2.05217 2.64872 3.99984 2.05486 2.05227 2.96314 3.52875 3.59766 3.60754 2.18693 2.07034 2.07322 2.06650 2.07363 2.06837 2.06794 2.06880 2.07384 2.06895 1.50890 2.10143 2.08550 2.09607 2.10238 2.10164 2.07914 2.05534 2.15289 2.07480 2.09077 2.18169 2.01065 2.10493 2.09485 2.08325 2.09850 2.07263 2.11192 2.09711 2.09977 2.08626 2.08043 2.11994 2.08281 2.06607 2.06812 2.14899 1.89400 1.86763 1.95722 1.90832 1.91653 1.91901 2.12683 2.04356 2.11224 1.80350 1.68645 1.92986 1.95596 1.91236 2.13524 2.14492 2.02598 2.11229 2.10102 2.09071 2.09145 2.09427 2.10817 2.08073 2.05166 1.97608 2.25499 2.11794 2.07743 2.08781 2.08917 2.10032 2.09369 1.45988 1.36802 1.53368 1.56794 1.51845 2.81482 1.55115 1.69800 1.81776 1.39582 1.48858 1.74680 1.41658 1.81642 1.50940 2.90503 2.93523 1.66521 1.72335 1.94231 1.91335 1.95000 1.89243 1.88964 1.87394 1.94850 1.91582 1.94845 1.88035 1.89059 1.87746 1.95087 1.91169 1.95662 1.87868 1.88750 1.87530 3.15788 3.11839 3.24117 3.09452 0.00236 3.13617 -3.11867 0.01513 3.13706 -0.01932 -0.02490 3.10191 0.01792 -3.10496 -3.13135 0.02895 3.11841 -0.04247 -0.04103 3.08127 3.10897 -0.01540 -0.01371 -3.13808 -0.00017 3.10597 -3.12838 -0.02224 0.04672 -3.09352 -3.10906 0.03389 0.07491 -3.07187 -3.04752 0.08888 0.03421 -3.07056 -3.12644 0.05198 -3.11815 0.03348 0.00583 -3.12573 3.14158 0.00197 0.00995 -3.12965 -0.05566 3.09138 3.08792 -0.04822 1.84819 -0.15192 -2.38997 -1.29886 2.98421 0.74616 1.33201 3.12877 -0.72528 -2.89374 -1.09698 1.33215 -0.78813 1.00863 -2.84542 0.93218 3.02557 -1.18243 -1.09919 0.99420 3.06939 3.07711 -1.11269 0.96250 -0.93951 -3.02337 1.17959 1.10854 -0.97533 -3.05555 -3.06927 1.13005 -0.95017 1.12322 -3.07939 -0.99941 -0.98394 1.09663 -3.10657 -3.08435 -1.00378 1.07620 3.05487 0.00526 1.49972 -1.40866 -1.82790 -0.12185 3.11172 -1.67700 1.69780 1.27856 0.12456 0.40864 1.66019 -3.11662 -1.41519 -1.41245 -1.74843 -1.46435 -0.21279 1.29358 2.99501 2.99774 2.21004 2.49413 -2.53750 -1.03113 0.67030 0.67303 -3.13748 0.00977 0.00269 -3.13324 -3.14104 -0.02882 0.00188 3.11410 0.00736 -3.13778 -3.13462 0.00343 -0.00256 3.13691 3.13942 -0.00430 -0.00237 3.14134 3.13366 -0.00582 -0.00688 3.13828 -3.11363 0.03152 0.01309 -0.27528 -1.53664 -3.03018 1.61290 1.47706 3.12107 2.83271 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0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00007 0.00001 -0.00021 -0.00035 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00002 0.00004 0.00006 0.00002 0.00004 0.00000 -0.00006 -0.00005 -0.00005 -0.00003 0.00007 0.00017 0.00006 0.00016 -0.00020 -0.00011 -0.00020 -0.00011 -0.00000 -0.00004 0.00004 0.00000 -0.00007 -0.00017 -0.00011 -0.00021 0.00002 0.00002 0.00001 0.00000 0.00008 0.00002 0.00008 0.00002 -0.00003 0.00001 -0.00009 -0.00005 0.00022 0.00016 0.00032 0.00019 0.00012 0.00028 -0.00010 -0.00007 -0.00021 -0.00008 -0.00004 -0.00019 -0.00012 -0.00009 -0.00023 -0.00017 -0.00018 -0.00019 -0.00014 -0.00015 -0.00015 -0.00019 -0.00020 -0.00021 0.00009 0.00008 0.00007 0.00012 0.00012 0.00011 0.00017 0.00016 0.00015 0.00024 0.00024 0.00026 0.00021 0.00021 0.00022 0.00015 0.00015 0.00017 0.00015 -0.00012 0.00008 0.00008 -0.00009 0.00025 -0.00002 0.00017 0.00018 0.00001 -0.00018 -0.00100 -0.00007 0.00003 0.00020 0.00001 -0.00029 -0.00110 -0.00017 -0.00008 0.00010 -0.00009 -0.00022 -0.00103 -0.00010 -0.00001 0.00017 -0.00002 0.00010 0.00010 0.00001 0.00001 -0.00010 0.00000 -0.00002 0.00009 0.00001 0.00005 -0.00001 0.00003 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00012 -0.00016 0.00006 0.00088 -0.00003 -0.00013 -0.00029 -0.00016 0.00018 0.00100 0.00009 -0.00001 -0.00016 -0.00003 2.04594 2.59170 2.68391 2.05304 2.68317 2.69363 2.67757 2.54386 2.77329 2.68577 2.60217 2.60676 2.05267 2.05187 2.67268 2.05149 2.61851 3.51629 3.58385 2.90924 2.91137 2.90341 3.97678 4.55254 2.88858 2.65802 2.68896 2.64423 2.64372 2.05477 2.63107 2.05217 2.64871 3.99987 2.05486 2.05227 2.96327 3.52874 3.59707 3.60667 2.18693 2.07033 2.07320 2.06649 2.07361 2.06835 2.06794 2.06880 2.07383 2.06894 1.50909 2.10147 2.08548 2.09605 2.10238 2.10165 2.07913 2.05534 2.15289 2.07480 2.09079 2.18167 2.01064 2.10491 2.09484 2.08328 2.09851 2.07262 2.11193 2.09712 2.09977 2.08625 2.08044 2.11993 2.08281 2.06608 2.06815 2.14894 1.89405 1.86757 1.95717 1.90835 1.91654 1.91903 2.12682 2.04361 2.11221 1.80360 1.68643 1.92991 1.95601 1.91239 2.13510 2.14499 2.02594 2.11226 2.10101 2.09072 2.09146 2.09427 2.10816 2.08073 2.05170 1.97612 2.25491 2.11792 2.07748 2.08778 2.08918 2.10033 2.09368 1.45992 1.36798 1.53381 1.56754 1.51823 2.81490 1.55124 1.69789 1.81764 1.39556 1.48881 1.74696 1.41630 1.81634 1.50948 2.90498 2.93504 1.66543 1.72335 1.94232 1.91333 1.94998 1.89243 1.88966 1.87395 1.94849 1.91579 1.94843 1.88038 1.89059 1.87750 1.95084 1.91171 1.95662 1.87869 1.88750 1.87531 3.15781 3.11841 3.24096 3.09417 0.00236 3.13616 -3.11870 0.01510 3.13703 -0.01935 -0.02491 3.10190 0.01795 -3.10491 -3.13134 0.02899 3.11847 -0.04245 -0.04099 3.08127 3.10891 -0.01545 -0.01376 -3.13811 -0.00011 3.10614 -3.12832 -0.02207 0.04652 -3.09363 -3.10925 0.03378 0.07491 -3.07191 -3.04748 0.08888 0.03414 -3.07073 -3.12654 0.05177 -3.11813 0.03349 0.00584 -3.12573 -3.14152 0.00200 0.01003 -3.12963 -0.05569 3.09139 3.08783 -0.04827 1.84842 -0.15176 -2.38965 -1.29867 2.98434 0.74645 1.33191 3.12870 -0.72550 -2.89382 -1.09702 1.33196 -0.78825 1.00855 -2.84565 0.93201 3.02539 -1.18262 -1.09933 0.99405 3.06923 3.07691 -1.11289 0.96229 -0.93942 -3.02329 1.17966 1.10866 -0.97521 -3.05544 -3.06910 1.13022 -0.95002 1.12347 -3.07915 -0.99915 -0.98373 1.09684 -3.10635 -3.08421 -1.00364 1.07636 3.05503 0.00513 1.49980 -1.40858 -1.82799 -0.12160 3.11169 -1.67683 1.69798 1.27857 0.12437 0.40765 1.66013 -3.11659 -1.41499 -1.41244 -1.74872 -1.46545 -0.21297 1.29350 2.99511 2.99765 2.20983 2.49310 -2.53760 -1.03114 0.67047 0.67301 -3.13738 0.00987 0.00270 -3.13323 -3.14114 -0.02881 0.00187 3.11419 0.00736 -3.13773 -3.13463 0.00346 -0.00258 3.13688 3.13941 -0.00431 -0.00236 3.14136 3.13366 -0.00580 -0.00687 3.13825 -3.11375 0.03136 0.01315 -0.27440 -1.53667 -3.03031 1.61261 1.47691 3.12126 2.83371 1.57144 0.07780 -1.56247 -1.69817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.001697 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.534486e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 27 29 31 33 35 36 37 38 39 39 39 45 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 46 30 38 38 37 37 40 44 41 42 43 46 1.0827 1.3715 1.4203 1.0864 1.4199 1.4254 1.4169 1.3462 1.4675 1.4212 1.377 1.3794 1.0862 1.0858 1.4143 1.0856 1.3857 1.8608 1.8964 1.5395 1.5406 1.5364 2.1044 2.4091 1.5286 1.4066 1.4229 1.3993 1.399 1.0873 1.3923 1.086 1.4016 2.1166 1.0874 1.086 1.568 1.8673 1.9038 1.909 1.1573 1.0956 1.0971 1.0935 1.0973 1.0945 1.0943 1.0948 1.0974 1.0948 0.7985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 16 17 17 17 17 17 21 21 21 21 28 28 28 29 29 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 46 21 28 29 45 46 28 29 45 46 29 45 46 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.4033 119.4901 120.0962 120.4573 120.4154 119.1259 117.7624 123.3517 118.8775 119.792 125.0016 115.2015 120.6033 120.026 119.3616 120.2352 118.753 121.0043 120.1557 120.3081 119.5337 119.2 121.4636 119.3363 118.3771 118.4943 123.1279 108.5182 107.0074 112.1403 109.3386 109.8091 109.9513 121.8582 117.0876 121.0224 103.3332 96.6262 110.5731 112.0684 109.5704 122.3402 122.895 116.0798 121.0251 120.3795 119.789 119.8315 119.993 120.7894 119.2168 117.5517 113.2211 129.2013 121.3488 119.028 119.6229 119.7006 120.3397 119.9596 83.6448 78.3816 87.8736 89.8363 87.0005 161.2774 88.8745 97.2881 104.1502 79.9746 85.2896 100.0845 81.1638 104.0734 86.4825 166.4459 168.1762 95.4095 98.7409 111.2862 109.6271 111.7268 108.428 108.2684 107.3686 111.6409 109.7681 111.6382 107.7364 108.3226 107.5707 111.7765 109.532 112.1063 107.6406 108.146 107.447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 A99 A100 16 27 16 27 29 27 29 30 29 17 19 17 -1 -1 -2 180.9329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6707 185.7056 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 32 32 32 32 32 32 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 18 22 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 46 17 21 28 45 46 16 21 28 29 45 46 16 21 28 29 45 46 16 21 28 29 45 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 46 16 17 28 29 45 0.1355 179.6893 -178.6869 0.8669 179.7404 -1.1067 -1.4264 177.7264 1.027 -177.9009 -179.4134 1.6588 178.6719 -2.4332 -2.3509 176.544 178.131 -0.8822 -0.7856 -179.7987 -0.01 177.959 -179.243 -1.274 2.6768 -177.2455 -178.1358 1.9419 4.2923 -176.0054 -174.6099 5.0924 1.9598 -175.9301 -179.1316 2.9785 -178.6566 1.9181 0.3339 -179.0913 -180.0008 0.1131 0.5704 -179.3157 -3.1893 177.1231 176.9247 -2.7628 105.8937 -8.7043 -136.9352 -74.4191 170.9829 42.752 76.3185 179.2655 -41.5557 -165.7993 -62.8523 76.3265 -45.1564 57.7905 -163.0306 53.4101 173.3522 -67.7481 -62.9789 56.9632 175.8629 176.3052 -63.7527 55.147 -53.8297 -173.2264 67.5856 63.5147 -55.8821 -175.07 -175.8561 64.7472 -54.4408 64.356 -176.4362 -57.262 -56.3753 62.8325 -177.9934 -176.7204 -57.5126 61.6616 175.0314 0.3013 85.9277 -80.7102 -104.7311 -6.9816 178.2884 -96.0853 97.2769 73.2559 7.1366 23.4135 95.1222 -178.5689 -81.0844 -80.9277 -100.1778 -83.9009 -12.1923 74.1166 171.6012 171.7579 126.6262 142.9031 -145.3883 -59.0794 38.4052 38.5619 -179.7643 0.5598 0.1543 -179.5216 -179.9682 -1.6512 0.1079 178.425 0.4214 -179.7813 -179.6005 0.1967 -0.1467 179.7317 179.8753 -0.2464 -0.1358 179.9854 179.5452 -0.3336 -0.394 179.81 -178.398 1.8059 0.7499 -15.7721 -88.043 -173.6164 92.4123 84.6295 178.8243 162.3023 90.0314 4.458 -89.5132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 4 5 6 7 8 9 12 14 15 18 19 20 21 22 23 29 37 38 39 1 3 10 11 13 24 25 26 28 31 33 34 35 36 40 41 42 43 44 45 46 16 30 32 17 6-31g(d,p) 27 sdd F 1 1.0 9.3800000000e-01 1.0000000000e+00 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 15 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 77 17 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.6522030 6.8261010 732.26920000 26.48472100 0.00000000 0.00000000 P - H 2 2 10.2798680 5.1399340 299.48947400 26.46623400 0.00000000 0.00000000 D - H 2 2 7.3498590 3.6749290 124.45759500 14.03599500 0.00000000 0.00000000 F - H 2 3.0340720 21.53103100 0.00000000 G - H 2 4.8088570 -21.60759700 0.00000000 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 46 46 46 1.00e+00 60 F Grimme-D3 -0.0657047124 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 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3.906477 5.492649 4.841716 6.520640 5.554191 3.569352 3.487737 2.887578 0.000000 3.449440 2.469465 3.958908 2.876008 2.475482 1.423304 1.423305 3.772078 4.229642 4.655801 5.312112 3.677291 4.555578 2.404917 4.147059 0.000000 6.367361 5.330012 6.245746 5.251384 4.130469 4.373660 2.778937 4.682571 4.147398 5.764971 5.006169 2.808871 2.966723 1.741999 1.810001 2.962681 0.000000 2.829338 2.554365 4.730233 3.840079 4.274623 1.429999 3.711693 5.701934 6.458215 6.353432 7.529412 6.053682 6.941114 4.786531 6.025077 2.387319 5.005418 0.000000 5.136175 5.207580 7.382873 6.573729 7.042901 4.207194 6.339137 8.465767 9.136401 9.129531 10.216241 8.557099 9.324243 7.185663 7.744973 4.927123 6.890731 2.777717 0.000000 2.751701 3.015989 5.117849 4.442528 5.217702 2.471364 4.921926 6.631842 7.557557 7.124708 8.603311 7.306463 8.241212 6.104592 7.366726 3.702864 6.404109 1.401076 2.412911 0.000000 4.218502 3.788105 5.889948 4.902196 4.993383 2.423936 4.055458 6.364689 6.854086 7.167555 7.934489 6.161495 6.893263 4.768716 5.470580 2.636095 4.483108 1.417990 2.441278 2.462453 0.000000 5.178293 4.955275 7.118399 6.182261 6.376128 3.696473 5.455208 7.758487 8.250383 8.540078 9.329634 7.517211 8.199461 6.108298 6.486386 4.037183 5.619514 2.406533 1.399121 2.796129 1.401372 0.000000 4.097032 4.406790 6.503779 5.831369 6.551696 3.735506 6.120190 7.975175 8.834181 8.503066 9.894764 8.468070 9.345288 7.187108 8.131988 4.797793 7.227997 2.414667 1.398807 1.391986 2.835672 2.428068 0.000000 2.085423 2.712584 4.580334 4.104602 5.130165 2.726443 5.136261 6.482305 7.564255 6.818400 8.563434 7.517945 8.517492 6.447621 7.957625 4.121472 6.999396 2.170921 3.393283 1.085630 3.448506 3.881729 2.143074 0.000000 6.213848 5.909830 8.039083 7.059595 7.096991 4.577386 6.032515 8.429628 8.771881 9.280249 9.837605 7.894847 8.462563 6.470346 6.471932 4.659982 5.694874 3.400563 2.147494 3.882962 2.157859 1.087068 3.404396 4.968491 0.000000 4.548895 5.064946 7.037308 6.490498 7.356283 4.618246 7.056305 8.761144 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0.000000 8.389590 7.346701 7.793899 6.965228 5.690254 6.620494 4.692951 5.712466 4.742356 6.680623 5.188639 3.514207 3.019220 3.433017 1.508000 5.276314 2.720877 7.357858 9.209901 8.710244 6.885670 7.946331 9.551734 9.228019 7.926631 10.597179 4.936039 4.631761 5.371450 5.947140 2.778972 3.021188 2.688602 10.049531 1.108264 1.110853 0.000000 8.231645 7.291058 8.376563 7.388834 6.386837 6.207621 5.093574 6.922094 6.316683 7.962535 7.038170 5.002648 4.857378 4.187381 1.507999 4.992458 2.710855 6.472615 7.685646 7.771974 5.631591 6.374521 8.306680 8.508075 6.121596 9.356482 3.837463 3.297180 3.538195 3.829460 1.110633 3.334185 1.110790 8.363765 2.765820 2.695597 2.449718 0.000000 6.722527 5.792502 6.537729 5.672960 4.726713 5.057836 3.752667 5.187908 4.805477 6.118105 5.554781 3.838000 4.041314 3.156866 1.507999 3.981441 2.741730 5.690480 7.524275 6.916359 5.372119 6.418865 7.744404 7.397292 6.569232 8.727923 3.896041 2.943845 4.603614 5.306560 3.452526 4.058191 2.769767 8.383301 3.445234 2.752062 2.453042 2.457212 0.000000 8.108361 7.056963 7.204713 6.475513 5.142012 6.530250 4.368002 4.933859 3.864966 5.835852 4.194574 2.799682 2.252454 3.117254 2.198263 5.221581 3.008404 7.452139 9.557568 8.780278 7.179598 8.356229 9.748422 9.179995 8.465308 10.769226 5.301608 5.054349 6.053995 6.760248 3.826029 3.348497 3.714372 10.465643 1.774133 1.765757 1.109554 3.447418 2.721123 0.000000 6.288138 5.342266 5.758882 4.991502 3.993060 4.860497 3.278548 4.281012 3.932908 5.148860 4.645172 3.194525 3.528232 2.780270 2.197315 3.838333 3.011084 5.733291 7.872674 6.922890 5.673856 6.852060 7.906363 7.254096 7.150214 8.855229 4.296802 3.501967 5.346567 6.173049 4.352195 4.318768 3.783622 8.806659 3.758840 3.122249 2.733176 3.453460 1.110024 2.529969 0.000000 7.592076 6.714482 7.388726 6.585883 5.685601 6.026170 4.814613 6.049904 5.624827 6.912585 6.262383 4.731201 4.810632 4.215982 2.184374 5.036911 3.745949 6.589988 8.258774 7.746943 6.247085 7.187645 8.510516 8.219969 7.277737 9.460841 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4.039188 4.476151 4.602912 1.770944 4.316261 0.000000 6.148005 6.301332 8.420301 7.620709 8.130451 5.342098 7.374764 9.534847 10.168438 10.198883 11.252102 9.570841 10.293827 8.215693 8.525759 5.999568 7.749033 3.875922 1.087335 3.398436 3.421143 2.156851 2.157058 4.289585 2.467117 2.488473 5.349084 5.449035 5.381305 5.691926 8.630389 8.717021 9.047899 0.000000 8.913727 7.857728 8.326770 7.489559 6.197592 7.066677 5.177066 6.148443 5.118830 7.133353 5.480868 3.834946 3.146175 3.846712 2.188191 5.749299 2.921134 7.799291 9.574041 9.181927 7.245745 8.265284 9.985055 9.740032 8.167594 11.047485 5.191060 5.145061 5.380664 5.815127 2.635999 2.629549 3.090025 10.385645 0.000000 9.023544 8.022826 8.440113 7.659871 6.470578 7.317728 5.576254 6.436066 5.552423 7.340237 5.904723 4.480167 4.006541 4.460091 2.170023 6.120561 3.781040 8.046683 9.813894 9.347062 7.593664 8.590794 10.155386 9.846505 8.551434 11.171999 5.746434 5.202928 5.988449 6.407387 3.113206 4.094697 2.455588 10.621232 1.777242 0.000000 8.296790 7.262071 7.700333 6.885397 5.643452 6.538629 4.686604 5.635045 4.723464 6.597261 5.154658 3.532079 3.058768 3.475685 1.539490 5.279269 2.796617 7.319517 9.193333 8.663094 6.881186 7.947183 9.513231 9.164976 7.945050 10.549829 4.945771 4.639589 5.341901 5.879983 2.802162 3.074697 2.712416 10.038411 1.093543 1.097317 0.000000 8.133583 7.213252 8.296359 7.313208 6.365310 6.129508 5.094931 6.883126 6.333425 7.918445 7.050426 5.057691 4.926881 4.281097 1.540621 5.010739 2.771134 6.410233 7.624586 7.691526 5.597096 6.336463 8.226375 8.415596 6.102654 9.265212 3.837987 3.233021 3.514092 3.778586 1.095579 3.378772 1.097099 8.304754 2.791358 2.718673 2.512839 0.000000 6.517210 5.604375 6.345069 5.491066 4.604957 4.882488 3.671677 5.064946 4.757613 5.981044 5.514148 3.852276 4.098420 3.179021 1.536413 3.898778 2.855396 5.555876 7.427814 6.758750 5.301059 6.358374 7.604453 7.210690 6.547571 8.572194 3.879592 2.940396 4.632778 5.360097 3.485977 4.116528 2.795213 8.298019 3.479211 2.781201 2.516690 2.519810 0.000000 7.985649 6.939178 7.089147 6.373369 5.068275 6.410573 4.333616 4.838745 3.837966 5.737199 4.160725 2.803968 2.301255 3.111510 2.194438 5.179468 3.061032 7.377816 9.503888 8.699536 7.137097 8.318263 9.675061 9.085404 8.443002 10.687827 5.271531 5.044277 5.985450 6.658794 3.825271 3.386288 3.714172 10.416779 1.773199 1.766118 1.094532 3.481634 2.742505 0.000000 6.099919 5.162368 5.574071 4.818337 3.864069 4.691638 3.191933 4.150605 3.872749 5.007481 4.594762 3.190018 3.565155 2.762587 2.192504 3.744243 3.103968 5.614922 7.792948 6.788418 5.612460 6.800687 7.789502 7.092604 7.128904 8.725293 4.271354 3.531728 5.350068 6.194470 4.350715 4.346188 3.781196 8.736569 3.753271 3.119511 2.751950 3.487498 1.094762 2.522840 0.000000 7.368387 6.511983 7.181580 6.392593 5.554682 5.839674 4.725778 5.919851 5.572466 6.766045 6.218700 4.735449 4.860163 4.221256 2.166185 4.942598 3.825723 6.437470 8.139694 7.564491 6.159379 7.108858 8.344136 8.004912 7.240704 9.275079 4.836269 3.724226 5.354804 5.929409 3.762164 4.946510 2.554817 8.952197 3.787587 2.584182 2.771347 2.730937 1.097428 3.091458 1.769469 0.000000 5.856201 5.025010 6.069255 5.160940 4.509834 4.192286 3.524308 5.251737 5.199993 6.151552 6.078307 4.362092 4.791703 3.408531 2.196658 3.382586 3.046271 4.681056 6.424287 5.823952 4.418028 5.414727 6.602877 6.321194 5.653416 7.555539 3.303805 2.087663 4.110898 4.883761 3.793729 4.477652 3.204138 7.282318 4.346177 3.794450 3.487829 2.802288 1.094842 3.758732 1.773066 1.767345 0.000000 7.689181 6.850357 8.168835 7.149761 6.378285 5.669440 5.069805 7.101786 6.747449 8.128665 7.572242 5.527131 5.579157 4.528801 2.194165 4.697556 3.026703 5.732170 6.687680 6.943325 4.822680 5.426013 7.358058 7.730226 5.154849 8.379450 3.316712 2.508377 2.807951 3.049349 1.775271 3.864046 1.768047 7.317511 3.817126 3.713326 3.480074 1.094307 2.739484 4.345143 3.775461 3.017372 2.574140 0.000000 5.330550 4.619770 6.197150 5.184149 4.806292 3.417444 3.670778 5.849521 5.964926 6.763166 6.945286 5.106581 5.617009 3.912780 5.077663 2.833750 3.416232 3.338460 4.605959 4.519326 2.620417 3.468222 5.045018 5.290690 3.625115 6.069116 1.903800 3.447797 2.789566 3.745596 5.346678 3.869328 6.464232 5.415138 6.210957 7.145534 6.205016 5.384985 5.585608 6.419244 5.805573 6.602879 5.127982 4.985828 0.000000 5.576775 4.752837 6.128911 5.114997 4.527950 3.617207 3.331301 5.436229 5.399872 6.396245 6.343274 4.460073 4.895240 3.332471 4.576286 2.766320 2.801231 3.815364 5.321876 5.083825 3.176414 4.139782 5.719903 5.792097 4.262467 6.756494 1.909027 3.458741 2.866142 3.841107 4.903790 3.127788 6.083350 6.153814 5.535976 6.567986 5.586061 4.992780 5.214319 5.769861 5.394347 6.248511 4.902365 4.746080 0.798477 0.000000 C20H21IrNO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s27;/rC:2.2694,3.9048,.5981;1.3663,3.3483,.3816;.1091,5.0776,.3545;.166,3.998,.2473;-1.0174,3.269,-.0432;1.4367,1.9399,.2123;-.9117,1.8528,-.1652;-2.2809,3.8802,-.2373;-3.3823,3.1128,-.5549;-2.3584,4.9599,-.1472;-4.3453,3.5847,-.7247;-3.2688,1.7062,-.6497;-4.1472,1.1197,-.9007;-2.0627,1.0613,-.427;-2.6755,-1.341,1.1668;.3168,1.2412,-.0519;-1.8777,-.7899,-.463;2.6675,1.1438,.2844;4.9326,-.4796,.3832;3.922,1.7027,.5884;2.5281,-.2483,.0251;3.6844,-1.0381,.0865;5.0523,.8911,.636;4.0227,2.7644,.7932;3.6161,-2.1067,-.1028;6.0207,1.3232,.8705;.5285,-.8309,-.3521;.4231,-1.0078,1.2023;.7379,-2.6847,-.4334;.8852,-3.8326,-.4289;-2.4971,-3.4367,.5387;-2.6523,-1.3845,-1.639;-2.7908,-3.209,2.2702;5.8143,-1.115,.4178;-4.5432,-1.8248,.1345;-4.687,-1.693,1.901;-4.2054,-1.2665,1.012;-2.257,-2.805,1.401;-2.2293,-.4721,2.3528;-4.5531,-.2332,.9161;-2.5624,.5652,2.2443;-2.6643,-.8658,3.2802;-1.1414,-.4698,2.4756;-1.1849,-2.891,1.6026;1.0826,-.509,-2.1449;.2875,-.4843,-2.2139;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.7,23.1,24.1,25.4 0.2489527 0.1814054 0.1182646 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= 515 515 515 515 515 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 1.18285966e+00 3.85280960e+00 1.60020058e+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 1 6 1 6 6 6 6 6 6 1 1 6 1 6 6 7 15 6 6 6 6 6 6 1 1 1 77 1 6 8 1 8 1 1 1 1 6 6 6 1 1 1 1 1 1 1 -0.000652162 -0.000322451 0.000583993 -0.001445689 0.038994094 -0.009884054 0.000131917 0.001751129 -0.000611041 -0.022467477 -0.042424063 0.029944160 0.009793816 0.010684991 -0.011971137 -0.019104316 0.057676160 0.001018780 -0.014249705 -0.038409659 0.021932123 -0.034663093 0.016531240 0.022983905 0.015847410 -0.037510489 -0.000824881 0.001152616 -0.000364012 -0.000649690 -0.002829554 0.001998341 0.001505865 0.003253212 -0.011302595 0.002070057 -0.001417656 0.001111523 0.000669547 0.056839644 0.042272663 -0.057528471 0.013958676 0.009151234 0.015838515 0.053440165 -0.004424646 -0.041420454 -0.089228688 -0.015592437 -0.009321737 0.000481613 -0.008447584 0.002017543 -0.000443696 0.000459431 0.000493060 0.000686751 -0.009315146 0.001685842 -0.001730569 -0.004300141 0.003307880 -0.000296726 -0.000160853 0.000967566 0.001545259 -0.000179049 -0.001209526 -0.000228974 0.000154693 0.000384475 0.000077685 -0.000172090 -0.000073388 -0.000084026 -0.000129417 0.000092688 -0.021823255 0.005001569 -0.026237750 -0.000887578 -0.002439467 -0.000672706 -0.001456536 0.000397343 -0.000268891 -0.003300884 -0.001085839 0.002722408 0.008901940 0.000772120 -0.001466581 0.037835899 -0.015613160 0.012367141 0.001750618 -0.000878720 -0.009697838 -0.000079125 0.000019436 -0.000041154 0.007933930 -0.004734232 0.001444776 0.000127642 -0.007960695 -0.005083533 -0.009340419 0.036252298 -0.005550656 -0.022069216 -0.018146922 0.024064254 0.036113732 -0.005796232 0.004443830 -0.003228769 -0.006465530 0.005202380 -0.007102389 -0.002525510 0.004619534 -0.006219662 -0.002079606 -0.006152660 -0.004812003 0.007260768 -0.000723101 0.000161816 0.008143346 -0.003574842 -0.002368603 0.059412820 0.020690944 0.021496429 -0.057264652 0.011912823 0.089228688 0.019528639 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -1425.94679755532 -1425.94679828707 -0.000000731749 -1425.94679824519 0.000000041873 -1425.94679830128 -0.000000056083 -1425.94679830263 -0.000000001356 -1425.94679830330 -0.000000000666 -1425.94679830336 -0.000000000057 -1425.94679830 7 1.349076661633e+03 -8.576550298349e+03 3.165725361730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179310321 LenY= 17179041479 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT24729S 2025-07-29T14:16:34.000 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 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.146497 -0.148570 0.155738 -0.101570 0.112459 0.297500 0.270680 -0.147306 -0.099506 0.139706 0.131958 -0.121169 0.134959 -0.119134 -0.109359 -0.646868 0.980715 0.048617 -0.082209 -0.115021 -0.037512 -0.181306 -0.133380 0.119189 0.115419 0.111335 -0.649681 0.092755 0.411322 -0.296142 0.124539 -0.678010 0.107793 0.112816 0.119190 0.098419 -0.311040 -0.336730 -0.343537 0.101566 0.113221 0.108024 0.139627 0.139031 0.095392 0.129586 -0.00000 -77.10440 -19.22555 -19.06392 -14.38652 -10.31017 -10.25343 -10.24401 -10.21499 -10.21137 -10.20415 -10.19873 -10.19841 -10.19469 -10.19257 -10.18968 -10.18856 -10.18530 -10.18436 -10.18139 -10.18083 -10.17687 -10.16136 -10.16072 -10.15844 -6.57427 -4.73692 -4.73563 -4.73472 -3.72817 -2.07458 -2.06201 -2.05444 -1.12865 -0.97864 -0.91784 -0.86602 -0.84649 -0.82156 -0.79563 -0.78309 -0.75132 -0.73680 -0.73109 -0.67484 -0.67300 -0.65775 -0.65040 -0.63215 -0.59365 -0.58644 -0.58446 -0.57570 -0.53886 -0.52800 -0.52511 -0.51729 -0.49816 -0.48851 -0.48215 -0.46307 -0.45777 -0.45549 -0.45270 -0.44652 -0.44052 -0.43782 -0.43118 -0.42707 -0.42329 -0.42001 -0.40910 -0.40268 -0.39047 -0.38269 -0.37880 -0.37563 -0.36207 -0.35736 -0.35508 -0.35223 -0.35062 -0.34591 -0.34057 -0.33202 -0.32979 -0.31982 -0.31722 -0.31652 -0.29416 -0.29219 -0.28760 -0.27945 -0.27897 -0.24620 -0.24036 -0.23294 -0.22479 -0.20132 -0.07957 -0.04022 -0.02711 -0.00515 -0.00063 0.00105 0.00627 0.01126 0.02001 0.03590 0.03944 0.04729 0.04855 0.08129 0.08528 0.09928 0.10207 0.10582 0.11252 0.11909 0.12507 0.13464 0.13997 0.14456 0.14730 0.15031 0.16099 0.16543 0.16839 0.17474 0.17551 0.18122 0.18297 0.19295 0.19531 0.19787 0.20696 0.21447 0.22001 0.22092 0.22402 0.23001 0.23448 0.24002 0.24253 0.24634 0.25137 0.25816 0.26515 0.26843 0.28640 0.29308 0.29761 0.30651 0.30930 0.31608 0.32853 0.34473 0.36255 0.37149 0.37632 0.39426 0.41824 0.42573 0.44003 0.45667 0.46457 0.47656 0.47827 0.50113 0.50680 0.50996 0.52082 0.52801 0.53531 0.53870 0.54492 0.55281 0.55480 0.56293 0.56720 0.57569 0.57964 0.58582 0.58721 0.59416 0.59695 0.60151 0.61054 0.61131 0.61697 0.62160 0.62535 0.63318 0.63669 0.64058 0.64877 0.65741 0.66036 0.66362 0.66878 0.67908 0.68909 0.69335 0.70355 0.70848 0.71328 0.73118 0.73617 0.74553 0.75516 0.75948 0.76509 0.77921 0.79231 0.79750 0.80707 0.81253 0.81671 0.82461 0.82857 0.83109 0.83861 0.84898 0.85070 0.85728 0.86342 0.87215 0.87697 0.88155 0.88444 0.88657 0.89345 0.89471 0.89980 0.91015 0.91098 0.91978 0.93056 0.93592 0.94204 0.94719 0.95001 0.95721 0.96217 0.97429 0.98213 0.98640 0.99322 1.00026 1.01073 1.01632 1.02769 1.03553 1.03766 1.04488 1.05256 1.07024 1.07167 1.08076 1.08982 1.09450 1.10379 1.12835 1.14020 1.14799 1.15888 1.16755 1.18532 1.18698 1.19167 1.20485 1.21997 1.22718 1.23205 1.24505 1.25763 1.26279 1.26987 1.28870 1.30668 1.31487 1.32176 1.32745 1.34160 1.35419 1.35711 1.36152 1.37033 1.37432 1.39840 1.40646 1.41260 1.41731 1.42176 1.43136 1.44095 1.44334 1.46511 1.47725 1.48484 1.49732 1.50909 1.52751 1.53330 1.54923 1.56011 1.57450 1.57887 1.59389 1.61363 1.61733 1.66137 1.67629 1.69410 1.69678 1.73146 1.74482 1.75644 1.76061 1.77154 1.77463 1.78143 1.80091 1.81151 1.81391 1.81540 1.83035 1.84023 1.84906 1.85413 1.85904 1.86645 1.87197 1.87601 1.88307 1.89520 1.89869 1.90792 1.91611 1.91688 1.92603 1.92825 1.93780 1.94172 1.94763 1.95405 1.95692 1.96603 1.97060 1.97500 1.98041 1.98129 1.99460 1.99866 2.00155 2.00786 2.01470 2.02354 2.03220 2.04551 2.05973 2.06383 2.06803 2.07804 2.08759 2.09564 2.10296 2.10691 2.11567 2.12416 2.12842 2.13390 2.13717 2.14500 2.15507 2.16527 2.18126 2.20221 2.21357 2.22135 2.23167 2.25031 2.25418 2.27234 2.27684 2.28679 2.29724 2.30927 2.31920 2.33176 2.34615 2.34972 2.35771 2.36815 2.38111 2.39387 2.39463 2.39787 2.40299 2.41546 2.42257 2.42998 2.43488 2.44764 2.47003 2.47569 2.48506 2.49798 2.51571 2.52248 2.53454 2.54311 2.55112 2.55587 2.56538 2.56819 2.57406 2.57841 2.58365 2.59670 2.61113 2.61510 2.62427 2.64794 2.64933 2.65827 2.66259 2.66921 2.67350 2.67743 2.69265 2.69931 2.71746 2.73172 2.73366 2.74802 2.75125 2.75536 2.76722 2.77098 2.80423 2.82006 2.83528 2.86898 2.88117 2.88359 2.89046 2.90221 2.92703 2.94224 2.94828 2.96449 2.96947 3.00306 3.02356 3.04423 3.06988 3.08205 3.11302 3.16366 3.18171 3.19621 3.20719 3.21620 3.24004 3.25395 3.26497 3.26674 3.27360 3.30408 3.32627 3.34855 3.36919 3.40143 3.44350 3.44867 3.45634 3.46246 3.49290 3.53004 3.53160 3.71964 3.80570 3.86543 3.91048 46.90601 47.07526 47.20865 138.35216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.143640 -0.136739 0.144315 -0.096964 0.109385 0.294833 0.270635 -0.147133 -0.096000 0.129003 0.125122 -0.129767 0.132954 -0.169905 -0.130374 -0.609303 1.045104 0.045239 -0.085339 -0.120610 -0.042052 -0.184607 -0.132220 0.116488 0.115864 0.110673 -0.647033 0.083428 0.421405 -0.295353 0.124227 -0.651724 0.105690 0.110334 0.118822 0.097934 -0.313862 -0.341444 -0.338567 0.103378 0.113347 0.106516 0.141146 0.141905 0.107974 0.109633 -0.00000 1.24227128e+00 3.66753074e+00 1.12129582e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1575 9.3219 2.8500 10.2465 -163.4326 -150.9797 -178.5445 -8.0189 -9.4789 -4.1933 0.8863 13.3392 -14.2255 -8.0189 -9.4789 -4.1933 107.2268 54.6351 -43.2241 21.0435 22.0713 21.1555 32.4902 -39.5861 5.9043 32.9894 -6296.9571 -3997.1239 -945.4572 -193.1189 33.6802 -95.3771 64.2741 -87.0323 26.6733 -1707.5700 -1391.3398 -945.8886 -29.5759 8.3684 -29.4626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1425.9467983 4.535E-9 1.335E-5 -6.5422422,3.3975637,3.1446785,8.6997991,-9.5675874,-0.9541649 C01 [X(C20H21Ir1N1O2P1)] 3.4921124 -0.6160844 -1.9175284 -0.000006651 0.000000872 -0.000008105 0.000002928 -0.000002363 -0.000010484 -0.000012234 0.000002769 -0.000013359 -0.000011372 -0.000004951 -0.000009245 -0.000005786 0.000006657 -0.000010938 -0.000007668 0.000036392 -0.000012268 -0.000016618 -0.000011854 0.000002605 -0.000016768 0.000001702 -0.000005927 -0.000008965 -0.000001231 -0.000009391 -0.000016441 -0.000000434 -0.000012638 -0.000017361 -0.000000544 -0.000008719 -0.000015628 0.000011975 0.000006860 -0.000012725 -0.000006967 -0.000001853 -0.000004811 -0.000011836 -0.000002523 -0.000012685 0.000022460 0.000014160 -0.000010883 -0.000015277 -0.000008104 0.000011645 -0.000003231 -0.000003866 -0.000000637 -0.000018542 0.000011075 0.000005346 0.000002714 0.000004062 -0.000005165 -0.000008983 -0.000001212 0.000028617 -0.000015897 -0.000027685 -0.000005080 -0.000005690 0.000009741 0.000006158 0.000009141 -0.000004417 0.000000294 0.000004247 -0.000007771 0.000012345 0.000003789 0.000010207 0.000006758 0.000002448 -0.000002734 -0.000001577 0.000032523 0.000041207 0.000027583 -0.000002097 -0.000001402 -0.000047040 0.000001309 -0.000023221 0.000038475 -0.000002349 0.000022855 0.000012203 -0.000001405 0.000004726 -0.000013360 -0.000018829 0.000007620 0.000014880 0.000003554 -0.000000768 0.000012908 -0.000000447 0.000004575 -0.000000663 -0.000004235 0.000006818 0.000004096 -0.000004571 0.000000873 0.000008921 0.000018048 -0.000001280 -0.000001850 -0.000003455 0.000018407 0.000022565 -0.000003798 0.000002282 -0.000002332 -0.000007317 0.000001678 -0.000002488 0.000005895 -0.000009228 0.000006574 0.000001902 -0.000005348 0.000005179 0.000002992 -0.000007294 0.000014893 0.000001326 -0.000000971 0.000017632 -0.000041067 0.000018045 -0.000003216 0.000024654 0.000022952 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s27;/rC:4.6672,-1.5485,-2.2533;3.9971,-.7529,-1.9531;4.9703,.7381,-3.1371;4.1649,.5174,-2.4421;3.2822,1.5596,-2.0537;2.9249,-1.039,-1.0667;2.2438,1.2407,-1.1308;3.3716,2.8826,-2.553;2.4555,3.8364,-2.1606;4.1616,3.1225,-3.2588;2.5121,4.8442,-2.5608;1.4443,3.5131,-1.2262;.7328,4.2777,-.93;1.3437,2.2438,-.6795;.7514,2.6064,2.1848;2.0912,-.0533,-.6854;.0817,1.789,.61;2.6172,-2.3649,-.518;1.9185,-4.8304,.5816;3.404,-3.5011,-.7794;1.4603,-2.4477,.3063;1.1381,-3.6999,.8474;3.0532,-4.7318,-.2309;4.2905,-3.432,-1.4028;.2628,-3.8009,1.4847;3.6609,-5.6088,-.4332;.4933,-.5844,.5769;1.4683,-.401,1.7912;-.7992,-1.0666,1.8354;-1.5577,-1.3789,2.6517;-1.1021,2.0825,3.2378;-1.2812,2.3875,.2624;.2476,2.5227,4.2966;1.6414,-5.7909,1.0094;-.5969,4.3096,1.9212;.7347,4.5901,3.0643;.4624,4.1168,2.1125;-.0182,1.9959,3.3716;2.2596,2.3728,2.362;1.0473,4.6041,1.3262;2.8404,2.8453,1.5633;2.5888,2.8074,3.3144;2.5119,1.3076,2.3827;.2279,.9388,3.5112;-.4859,-1.2056,-.933;-.6374,-.4218,-.9526;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.7,23.1,24.1,25.4 Gaussian 16 GINC-BORG010 MSIDRO Title ES64L-G16RevB.01 132 C1[X(C20H21IrNO2P)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s27;/rC:4.6672,-1.5485,-2.2533;3.9971,-.7529,-1.9531;4.9703,.7381,-3.1371;4.1649,.5174,-2.4421;3.2822,1.5596,-2.0537;2.9249,-1.039,-1.0667;2.2438,1.2407,-1.1308;3.3716,2.8826,-2.553;2.4555,3.8364,-2.1606;4.1616,3.1225,-3.2588;2.5121,4.8442,-2.5608;1.4443,3.5131,-1.2262;.7328,4.2777,-.93;1.3437,2.2438,-.6795;.7514,2.6064,2.1848;2.0912,-.0533,-.6854;.0817,1.789,.61;2.6172,-2.3649,-.518;1.9185,-4.8304,.5816;3.404,-3.5011,-.7794;1.4603,-2.4477,.3063;1.1381,-3.6999,.8474;3.0532,-4.7318,-.2309;4.2905,-3.432,-1.4028;.2628,-3.8009,1.4847;3.6609,-5.6088,-.4332;.4933,-.5844,.5769;1.4683,-.401,1.7912;-.7992,-1.0666,1.8354;-1.5577,-1.3789,2.6517;-1.1021,2.0825,3.2378;-1.2812,2.3875,.2624;.2476,2.5227,4.2966;1.6414,-5.7909,1.0094;-.5969,4.3096,1.9212;.7347,4.5901,3.0643;.4624,4.1168,2.1125;-.0182,1.9959,3.3716;2.2596,2.3728,2.362;1.0473,4.6041,1.3262;2.8404,2.8453,1.5633;2.5888,2.8074,3.3144;2.5119,1.3076,2.3827;.2279,.9388,3.5112;-.4859,-1.2056,-.933;-.6374,-.4218,-.9526;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.7,23.1,24.1,25.4 Title 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 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 4.5500000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 3.6000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68061/Gau-3103348.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 27 29 31 33 35 36 37 38 39 39 39 45 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 46 30 38 38 37 37 40 44 41 42 43 46 1.0827 1.3715 1.4203 1.0864 1.4199 1.4254 1.4169 1.3462 1.4675 1.4212 1.377 1.3794 1.0862 1.0858 1.4143 1.0856 1.3857 1.8608 1.8964 1.5395 1.5406 1.5364 2.1044 2.4091 1.5286 1.4066 1.4229 1.3993 1.399 1.0873 1.3923 1.086 1.4016 2.1166 1.0874 1.086 1.568 1.8673 1.9038 1.909 1.1573 1.0956 1.0971 1.0935 1.0973 1.0945 1.0943 1.0948 1.0974 1.0948 0.7985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 16 17 17 17 17 17 21 21 21 21 28 28 28 29 29 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 46 21 28 29 45 46 28 29 45 46 29 45 46 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.4033 119.4901 120.0962 120.4573 120.4154 119.1259 117.7624 123.3517 118.8775 119.792 125.0016 115.2015 120.6033 120.026 119.3616 120.2352 118.753 121.0043 120.1557 120.3081 119.5337 119.2 121.4636 119.3363 118.3771 118.4943 123.1279 108.5182 107.0074 112.1403 109.3386 109.8091 109.9513 121.8582 117.0876 121.0224 103.3332 96.6262 110.5731 112.0684 109.5704 122.3402 122.895 116.0798 121.0251 120.3795 119.789 119.8315 119.993 120.7894 119.2168 117.5517 113.2211 129.2013 121.3488 119.028 119.6229 119.7006 120.3397 119.9596 83.6448 78.3816 87.8736 89.8363 87.0005 161.2774 88.8745 97.2881 104.1502 79.9746 85.2896 100.0845 81.1638 104.0734 86.4825 166.4459 168.1762 95.4095 98.7409 111.2862 109.6271 111.7268 108.428 108.2684 107.3686 111.6409 109.7681 111.6382 107.7364 108.3226 107.5707 111.7765 109.532 112.1063 107.6406 108.146 107.447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A98 A99 A100 A101 16 27 16 27 27 29 27 29 29 30 29 30 17 19 17 19 -1 -1 -2 -2 180.9329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6707 185.7056 177.303 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 32 32 32 32 32 32 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 18 22 22 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 46 17 21 28 45 46 16 21 28 29 45 46 16 21 28 29 45 46 16 21 28 29 45 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 46 16 17 28 29 45 46 0.1355 179.6893 -178.6869 0.8669 179.7404 -1.1067 -1.4264 177.7264 1.027 -177.9009 -179.4134 1.6588 178.6719 -2.4332 -2.3509 176.544 178.131 -0.8822 -0.7856 -179.7987 -0.01 177.959 -179.243 -1.274 2.6768 -177.2455 -178.1358 1.9419 4.2923 -176.0054 -174.6099 5.0924 1.9598 -175.9301 -179.1316 2.9785 -178.6566 1.9181 0.3339 -179.0913 179.9992 0.1131 0.5704 -179.3157 -3.1893 177.1231 176.9247 -2.7628 105.8937 -8.7043 -136.9352 -74.4191 170.9829 42.752 76.3185 179.2655 -41.5557 -165.7993 -62.8523 76.3265 -45.1564 57.7905 -163.0306 53.4101 173.3522 -67.7481 -62.9789 56.9632 175.8629 176.3052 -63.7527 55.147 -53.8297 -173.2264 67.5856 63.5147 -55.8821 -175.07 -175.8561 64.7472 -54.4408 64.356 -176.4362 -57.262 -56.3753 62.8325 -177.9934 -176.7204 -57.5126 61.6616 175.0314 0.3013 85.9277 -80.7102 -104.7311 -6.9816 178.2884 -96.0853 97.2769 73.2559 7.1366 23.4135 95.1222 -178.5689 -81.0844 -80.9277 -100.1778 -83.9009 -12.1923 74.1166 171.6012 171.7579 126.6262 142.9031 -145.3883 -59.0794 38.4052 38.5619 -179.7643 0.5598 0.1543 -179.5216 -179.9682 -1.6512 0.1079 178.425 0.4214 -179.7813 -179.6005 0.1967 -0.1467 179.7317 179.8753 -0.2464 -0.1358 179.9854 179.5452 -0.3336 -0.394 179.81 -178.398 1.8059 0.7499 -15.7721 -88.043 -173.6164 92.4123 84.6295 178.8243 162.3023 90.0314 4.458 -89.5132 -97.2961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00221 0.00348 0.00386 0.00445 0.00561 0.00682 0.00802 0.00922 0.01106 0.01165 0.01313 0.01584 0.01623 0.01685 0.01779 0.01782 0.01906 0.01923 0.02056 0.02107 0.02178 0.02211 0.02352 0.02360 0.02467 0.02522 0.02535 0.02651 0.02669 0.02786 0.02865 0.03122 0.03467 0.03567 0.03920 0.04326 0.04426 0.04509 0.04539 0.04647 0.04731 0.04764 0.04799 0.04822 0.05548 0.06768 0.06980 0.09100 0.09282 0.11034 0.11146 0.11397 0.11536 0.11948 0.11962 0.11997 0.12210 0.12246 0.12304 0.12406 0.12425 0.12469 0.12535 0.12780 0.13212 0.13545 0.14275 0.14401 0.14660 0.14798 0.15483 0.15668 0.16277 0.16713 0.17007 0.17290 0.17977 0.18397 0.18603 0.19000 0.19132 0.19392 0.19612 0.19950 0.20257 0.20737 0.21222 0.21581 0.22002 0.25639 0.25940 0.27400 0.27572 0.27701 0.27800 0.30828 0.30961 0.32140 0.33166 0.33189 0.33348 0.33658 0.33755 0.33910 0.34097 0.34435 0.34630 0.34735 0.35622 0.35634 0.35986 0.36118 0.36203 0.36244 0.36284 0.36390 0.36636 0.37383 0.39269 0.40385 0.42195 0.43516 0.45140 0.45925 0.46767 0.47564 0.49834 0.50056 0.50306 0.51516 1.10344 Angle between quadratic step and forces= 66.42 degrees. 1 2 0.00071803 0.00000035 0.00000038 0.00000013 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 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.04594 2.59173 2.68391 2.05304 2.68317 2.69363 2.67758 2.54390 2.77325 2.68576 2.60218 2.60678 2.05267 2.05187 2.67269 2.05149 2.61851 3.51631 3.58376 2.90921 2.91135 2.90340 3.97677 4.55253 2.88862 2.65802 2.68897 2.64423 2.64371 2.05477 2.63107 2.05217 2.64872 3.99984 2.05486 2.05227 2.96314 3.52875 3.59766 3.60754 2.18693 2.07034 2.07322 2.06650 2.07363 2.06837 2.06794 2.06880 2.07384 2.06895 1.50890 2.10143 2.08550 2.09607 2.10238 2.10164 2.07914 2.05534 2.15289 2.07480 2.09077 2.18169 2.01065 2.10493 2.09485 2.08325 2.09850 2.07263 2.11192 2.09711 2.09977 2.08626 2.08043 2.11994 2.08281 2.06607 2.06812 2.14899 1.89400 1.86763 1.95722 1.90832 1.91653 1.91901 2.12683 2.04356 2.11224 1.80350 1.68645 1.92986 1.95596 1.91236 2.13524 2.14492 2.02598 2.11229 2.10102 2.09071 2.09145 2.09427 2.10817 2.08073 2.05166 1.97608 2.25499 2.11794 2.07743 2.08781 2.08917 2.10032 2.09369 1.45988 1.36802 1.53368 1.56794 1.51845 2.81482 1.55115 1.69800 1.81776 1.39582 1.48858 1.74680 1.41658 1.81642 1.50940 2.90503 2.93523 1.66521 1.72335 1.94231 1.91335 1.95000 1.89243 1.88964 1.87394 1.94850 1.91582 1.94845 1.88035 1.89059 1.87746 1.95087 1.91169 1.95662 1.87868 1.88750 1.87530 3.15788 3.11839 3.24117 3.09452 0.00236 3.13617 -3.11867 0.01513 3.13706 -0.01932 -0.02490 3.10191 0.01792 -3.10496 -3.13135 0.02895 3.11841 -0.04247 -0.04103 3.08127 3.10897 -0.01540 -0.01371 -3.13808 -0.00017 3.10597 -3.12838 -0.02224 0.04672 -3.09352 -3.10906 0.03389 0.07491 -3.07187 -3.04752 0.08888 0.03421 -3.07056 -3.12644 0.05198 -3.11815 0.03348 0.00583 -3.12573 3.14158 0.00197 0.00995 -3.12965 -0.05566 3.09138 3.08792 -0.04822 1.84819 -0.15192 -2.38997 -1.29886 2.98421 0.74616 1.33201 3.12877 -0.72528 -2.89374 -1.09698 1.33215 -0.78813 1.00863 -2.84542 0.93218 3.02557 -1.18243 -1.09919 0.99420 3.06939 3.07711 -1.11269 0.96250 -0.93951 -3.02337 1.17959 1.10854 -0.97533 -3.05555 -3.06927 1.13005 -0.95017 1.12322 -3.07939 -0.99941 -0.98394 1.09663 -3.10657 -3.08435 -1.00378 1.07620 3.05487 0.00526 1.49972 -1.40866 -1.82790 -0.12185 3.11172 -1.67700 1.69780 1.27856 0.12456 0.40864 1.66019 -3.11662 -1.41519 -1.41245 -1.74843 -1.46435 -0.21279 1.29358 2.99501 2.99774 2.21004 2.49413 -2.53750 -1.03113 0.67030 0.67303 -3.13748 0.00977 0.00269 -3.13324 -3.14104 -0.02882 0.00188 3.11410 0.00736 -3.13778 -3.13462 0.00343 -0.00256 3.13691 3.13942 -0.00430 -0.00237 3.14134 3.13366 -0.00582 -0.00688 3.13828 -3.11363 0.03152 0.01309 -0.27528 -1.53664 -3.03018 1.61290 1.47706 3.12107 2.83271 1.57135 0.07781 -1.56230 -1.69814 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.01375 -3.13808 0.00003 3.10620 -3.12813 -0.02196 0.04621 -3.09377 -3.10962 0.03359 0.07488 -3.07203 -3.04751 0.08877 0.03403 -3.07076 -3.12665 0.05174 -3.11809 0.03348 0.00584 -3.12577 -3.14146 0.00200 0.01005 -3.12968 -0.05568 3.09150 3.08779 -0.04823 1.84875 -0.15160 -2.38924 -1.29843 2.98441 0.74677 1.33196 3.12881 -0.72552 -2.89369 -1.09684 1.33202 -0.78820 1.00866 -2.84567 0.93224 3.02558 -1.18241 -1.09916 0.99418 3.06937 3.07708 -1.11276 0.96243 -0.93950 -3.02340 1.17957 1.10870 -0.97519 -3.05541 -3.06905 1.13023 -0.94998 1.12376 -3.07885 -0.99883 -0.98350 1.09708 -3.10608 -3.08399 -1.00341 1.07661 3.05521 0.00512 1.49981 -1.40813 -1.82773 -0.12149 3.11161 -1.67689 1.69836 1.27875 0.12425 0.40699 1.65996 -3.11650 -1.41450 -1.41296 -1.74891 -1.46617 -0.21320 1.29353 2.99552 2.99707 2.20963 2.49237 -2.53784 -1.03112 0.67088 0.67242 -3.13723 0.00997 0.00266 -3.13332 -3.14124 -0.02864 0.00193 3.11454 0.00735 -3.13776 -3.13460 0.00347 -0.00254 3.13694 3.13942 -0.00428 -0.00238 3.14132 3.13369 -0.00580 -0.00691 3.13822 -3.11413 0.03101 0.01306 -0.27394 -1.53673 -3.03061 1.61206 1.47729 3.12149 2.83449 1.57170 0.07782 -1.56270 -1.69747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.004496 0.000718 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.185760e-07 Grimme-D3 -0.0644331048 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.082663 0.000000 2.470103 2.138182 0.000000 2.134488 1.371482 1.086419 0.000000 3.408555 2.422545 2.167480 1.419870 0.000000 2.168692 1.420267 3.409965 2.419019 2.802576 0.000000 3.861717 2.779364 3.422194 2.435836 1.425407 2.380164 0.000000 4.626374 3.737384 2.737883 2.497156 1.416912 4.217512 2.447485 0.000000 5.822185 4.845774 4.108189 3.743938 2.424655 5.018637 2.800534 1.379447 0.000000 4.804696 4.092754 2.520761 2.730109 2.160611 4.863405 3.427447 1.086227 2.150911 0.000000 6.753233 5.822566 4.820284 4.633258 3.411612 6.083981 3.886118 2.141656 1.085801 2.484438 0.000000 6.087869 5.024345 4.876965 4.225432 2.806976 4.789485 2.410795 2.423291 1.414329 3.415836 2.166396 0.000000 7.153689 6.083517 5.946108 5.310872 3.892362 5.752472 3.398004 3.397572 2.162633 4.302860 2.479200 1.085603 0.000000 5.282427 4.200322 4.632340 3.747811 2.472732 3.664261 1.421243 2.833735 2.442581 3.919849 3.415607 1.385656 2.138356 0.000000 7.231414 6.240325 7.043548 6.117490 5.046362 5.346506 3.883972 5.421072 4.826958 6.444234 5.534286 3.596773 3.534871 2.947284 0.000000 3.366026 2.393580 3.863452 2.777067 2.427405 1.346172 1.377014 3.707660 4.175992 4.582006 5.261155 3.664685 4.545554 2.415632 4.136013 0.000000 6.353300 5.325525 6.248444 5.254016 4.170303 4.346580 2.829424 4.692931 4.183692 5.778527 5.029409 2.863677 2.998143 1.860753 1.896443 3.018270 0.000000 2.807128 2.561627 4.693017 3.795373 4.266366 1.467541 3.676328 5.678560 6.417199 6.325202 7.493656 6.035546 6.916949 4.784125 5.958200 2.376605 4.995614 0.000000 5.134440 5.231748 7.358632 6.541257 7.045326 4.254951 6.316420 8.451484 9.106181 9.112019 10.189484 8.550290 9.308512 7.208726 7.696703 4.945325 6.869645 2.788594 0.000000 2.753309 3.046653 5.097312 4.414994 5.220103 2.524721 4.894374 6.625607 7.526434 7.112935 8.579841 7.296542 8.226044 6.104021 7.288664 3.690546 6.399516 1.406562 2.413682 0.000000 4.200476 3.796360 5.858789 4.864162 4.994710 2.452450 4.035286 6.343518 6.823944 7.143791 7.905580 6.154647 6.876633 4.795368 5.438289 2.667314 4.465703 1.422944 2.441975 2.462994 0.000000 5.166930 4.970041 7.089202 6.145543 6.377740 3.733195 5.435575 7.738209 8.220683 8.517464 9.300806 7.511352 8.183183 6.140124 6.458133 4.068834 5.594665 2.415457 1.399268 2.796482 1.401641 0.000000 4.102257 4.437194 6.483878 5.803416 6.554135 3.788395 6.093951 7.966975 8.803168 8.490406 9.870229 8.459172 9.329715 7.196021 8.061198 4.797991 7.215116 2.423814 1.398993 1.392305 2.836004 2.427985 0.000000 2.100652 2.750732 4.567196 4.085807 5.133833 2.775681 5.108583 6.483955 7.534701 6.813434 8.543981 7.507778 8.504124 6.435965 7.865028 4.094843 7.001760 2.172903 3.394046 1.085962 3.449616 3.882385 2.143333 0.000000 6.200319 5.920575 8.007650 7.020911 7.097287 4.606970 6.015219 8.404510 8.742117 9.253873 9.806254 7.889161 8.444784 6.510789 6.463922 4.700688 5.660819 3.408239 2.148715 3.883662 2.157248 1.087385 3.405255 4.969488 0.000000 4.561929 5.099301 7.021969 6.466848 7.359019 4.671858 7.029307 8.756776 9.677265 9.190773 10.729029 9.420798 10.322943 8.191072 9.099943 5.778556 8.284138 3.408754 2.161367 2.151314 3.922010 3.413013 1.086013 2.464739 4.300452 0.000000 5.134281 4.325023 5.965370 4.879431 4.392601 2.969966 3.051499 5.486413 5.557717 6.473810 6.587158 4.576583 5.095875 3.209468 3.582359 2.104418 2.409096 2.979915 4.478837 4.338073 2.116627 3.192954 4.940266 5.142641 3.350045 6.024828 0.000000 5.282804 4.531980 6.152206 5.102572 4.681664 3.270548 3.440197 5.768618 5.877739 6.721003 6.895085 4.942227 5.462245 3.621488 3.116641 2.577289 2.848517 3.241829 4.613642 4.468308 2.528582 3.447070 5.035518 5.230090 3.620227 6.072630 1.568028 0.000000 6.843350 6.120116 7.827459 6.741539 6.219337 4.721445 4.835492 7.228370 7.113438 8.252817 8.076429 5.948108 6.209293 4.677145 4.002168 3.966785 3.229868 4.346989 4.808849 5.516460 3.057971 3.415203 5.704770 6.479712 2.954219 6.758059 1.867333 2.363547 0.000000 7.927034 7.242413 8.978111 7.892492 7.362138 5.834066 5.968384 8.339502 8.152576 9.375908 9.080795 6.926890 7.076140 5.713109 4.629548 5.119371 4.109991 5.333842 5.318212 6.394955 3.968894 3.988753 6.388432 7.406528 3.246936 7.392127 3.023722 3.294431 1.157274 0.000000 8.753352 7.809405 8.906173 7.902639 6.891720 6.670018 5.566692 7.361174 6.698933 8.425768 7.369728 5.334566 5.055282 4.620965 2.195163 5.490871 2.897024 6.907883 7.998050 8.223128 5.973467 6.645948 8.702468 9.001414 6.288952 9.763150 4.091239 3.855810 3.460528 3.540110 0.000000 7.563351 6.529229 7.304615 6.361695 5.184063 5.585570 3.959996 5.460707 4.683286 6.524018 5.328644 3.303165 3.008388 2.792489 2.806267 4.269475 1.528590 6.196118 7.901843 7.596876 5.558519 6.576588 8.349541 8.227001 6.494181 9.426003 3.475662 4.203914 3.825903 4.468939 2.996394 0.000000 8.888677 7.990432 8.985974 8.048353 7.103715 6.972682 5.923206 7.536928 6.949544 8.530097 7.585567 5.737032 5.534634 5.102996 2.172659 5.903734 3.762489 7.258375 8.406073 8.486163 6.488256 7.170108 8.999834 9.180795 6.920600 10.007160 4.852878 4.039188 4.476151 4.602912 1.770944 4.316261 0.000000 6.148005 6.301332 8.420301 7.620709 8.130451 5.342098 7.374764 9.534847 10.168438 10.198883 11.252102 9.570841 10.293827 8.215693 8.525759 5.999568 7.749033 3.875922 1.087335 3.398436 3.421143 2.156851 2.157058 4.289585 2.467117 2.488473 5.349084 5.449035 5.381305 5.691926 8.630389 8.717021 9.047899 0.000000 8.913727 7.857728 8.326770 7.489559 6.197592 7.066677 5.177066 6.148443 5.118830 7.133353 5.480868 3.834946 3.146175 3.846712 2.188191 5.749299 2.921134 7.799291 9.574041 9.181927 7.245745 8.265284 9.985055 9.740032 8.167594 11.047485 5.191060 5.145061 5.380664 5.815127 2.635999 2.629549 3.090025 10.385645 0.000000 9.023544 8.022826 8.440113 7.659871 6.470578 7.317728 5.576254 6.436066 5.552423 7.340237 5.904723 4.480167 4.006541 4.460091 2.170023 6.120561 3.781040 8.046683 9.813894 9.347062 7.593664 8.590794 10.155386 9.846505 8.551434 11.171999 5.746434 5.202928 5.988449 6.407387 3.113206 4.094697 2.455588 10.621232 1.777242 0.000000 8.296790 7.262071 7.700333 6.885397 5.643452 6.538629 4.686604 5.635045 4.723464 6.597261 5.154658 3.532079 3.058768 3.475685 1.539490 5.279269 2.796617 7.319517 9.193333 8.663094 6.881186 7.947183 9.513231 9.164976 7.945050 10.549829 4.945771 4.639589 5.341901 5.879983 2.802162 3.074697 2.712416 10.038411 1.093543 1.097317 0.000000 8.133583 7.213252 8.296359 7.313208 6.365310 6.129508 5.094931 6.883126 6.333425 7.918445 7.050426 5.057691 4.926881 4.281097 1.540621 5.010739 2.771134 6.410233 7.624586 7.691526 5.597096 6.336463 8.226375 8.415596 6.102654 9.265212 3.837987 3.233021 3.514092 3.778586 1.095579 3.378772 1.097099 8.304754 2.791358 2.718673 2.512839 0.000000 6.517210 5.604375 6.345069 5.491066 4.604957 4.882488 3.671677 5.064946 4.757613 5.981044 5.514148 3.852276 4.098420 3.179021 1.536413 3.898778 2.855396 5.555876 7.427814 6.758750 5.301059 6.358374 7.604453 7.210690 6.547571 8.572194 3.879592 2.940396 4.632778 5.360097 3.485977 4.116528 2.795213 8.298019 3.479211 2.781201 2.516690 2.519810 0.000000 7.985649 6.939178 7.089147 6.373369 5.068275 6.410573 4.333616 4.838745 3.837966 5.737199 4.160725 2.803968 2.301255 3.111510 2.194438 5.179468 3.061032 7.377816 9.503888 8.699536 7.137097 8.318263 9.675061 9.085404 8.443002 10.687827 5.271531 5.044277 5.985450 6.658794 3.825271 3.386288 3.714172 10.416779 1.773199 1.766118 1.094532 3.481634 2.742505 0.000000 6.099919 5.162368 5.574071 4.818337 3.864069 4.691638 3.191933 4.150605 3.872749 5.007481 4.594762 3.190018 3.565155 2.762587 2.192504 3.744243 3.103968 5.614922 7.792948 6.788418 5.612460 6.800687 7.789502 7.092604 7.128904 8.725293 4.271354 3.531728 5.350068 6.194470 4.350715 4.346188 3.781196 8.736569 3.753271 3.119511 2.751950 3.487498 1.094762 2.522840 0.000000 7.368387 6.511983 7.181580 6.392593 5.554682 5.839674 4.725778 5.919851 5.572466 6.766045 6.218700 4.735449 4.860163 4.221256 2.166185 4.942598 3.825723 6.437470 8.139694 7.564491 6.159379 7.108858 8.344136 8.004912 7.240704 9.275079 4.836269 3.724226 5.354804 5.929409 3.762164 4.946510 2.554817 8.952197 3.787587 2.584182 2.771347 2.730937 1.097428 3.091458 1.769469 0.000000 5.856201 5.025010 6.069255 5.160940 4.509834 4.192286 3.524308 5.251737 5.199993 6.151552 6.078307 4.362092 4.791703 3.408531 2.196658 3.382586 3.046271 4.681056 6.424287 5.823952 4.418028 5.414727 6.602877 6.321194 5.653416 7.555539 3.303805 2.087663 4.110898 4.883761 3.793729 4.477652 3.204138 7.282318 4.346177 3.794450 3.487829 2.802288 1.094842 3.758732 1.773066 1.767345 0.000000 7.689181 6.850357 8.168835 7.149761 6.378285 5.669440 5.069805 7.101786 6.747449 8.128665 7.572242 5.527131 5.579157 4.528801 2.194165 4.697556 3.026703 5.732170 6.687680 6.943325 4.822680 5.426013 7.358058 7.730226 5.154849 8.379450 3.316712 2.508377 2.807951 3.049349 1.775271 3.864046 1.768047 7.317511 3.817126 3.713326 3.480074 1.094307 2.739484 4.345143 3.775461 3.017372 2.574140 0.000000 5.330550 4.619770 6.197150 5.184149 4.806292 3.417444 3.670778 5.849521 5.964926 6.763166 6.945286 5.106581 5.617009 3.912780 5.077663 2.833750 3.416232 3.338460 4.605959 4.519326 2.620417 3.468222 5.045018 5.290690 3.625115 6.069116 1.903800 3.447797 2.789566 3.745596 5.346678 3.869328 6.464232 5.415138 6.210957 7.145534 6.205016 5.384985 5.585608 6.419244 5.805573 6.602879 5.127982 4.985828 0.000000 5.576775 4.752837 6.128911 5.114997 4.527950 3.617207 3.331301 5.436229 5.399872 6.396245 6.343274 4.460073 4.895240 3.332471 4.576286 2.766320 2.801231 3.815364 5.321876 5.083825 3.176414 4.139782 5.719903 5.792097 4.262467 6.756494 1.909027 3.458741 2.866142 3.841107 4.903790 3.127788 6.083350 6.153814 5.535976 6.567986 5.586061 4.992780 5.214319 5.769861 5.394347 6.248511 4.902365 4.746080 0.798477 0.000000 C20H21IrNO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s27;/rC:2.2694,3.9048,.5981;1.3663,3.3483,.3816;.1091,5.0776,.3545;.166,3.998,.2473;-1.0174,3.269,-.0432;1.4367,1.9399,.2123;-.9117,1.8528,-.1652;-2.2809,3.8802,-.2373;-3.3823,3.1128,-.5549;-2.3584,4.9599,-.1472;-4.3453,3.5847,-.7247;-3.2688,1.7062,-.6497;-4.1472,1.1197,-.9007;-2.0627,1.0613,-.427;-2.6755,-1.341,1.1668;.3168,1.2412,-.0519;-1.8777,-.7899,-.463;2.6675,1.1438,.2844;4.9326,-.4796,.3832;3.922,1.7027,.5884;2.5281,-.2483,.0251;3.6844,-1.0381,.0865;5.0523,.8911,.636;4.0227,2.7644,.7932;3.6161,-2.1067,-.1028;6.0207,1.3232,.8705;.5285,-.8309,-.3521;.4231,-1.0078,1.2023;.7379,-2.6847,-.4334;.8852,-3.8326,-.4289;-2.4971,-3.4367,.5387;-2.6523,-1.3845,-1.639;-2.7908,-3.209,2.2702;5.8143,-1.115,.4178;-4.5432,-1.8248,.1345;-4.687,-1.693,1.901;-4.2054,-1.2665,1.012;-2.257,-2.805,1.401;-2.2293,-.4721,2.3528;-4.5531,-.2332,.9161;-2.5624,.5652,2.2443;-2.6643,-.8658,3.2802;-1.1414,-.4698,2.4756;-1.1849,-2.891,1.6026;1.0826,-.509,-2.1449;.2875,-.4843,-2.2139;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.7,23.1,24.1,25.4 0.2489527 0.1814054 0.1182646 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1425.94679830334 -1425.94679830 1 1.349076664584e+03 -8.576550306689e+03 3.165725367119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179310321 LenY= 17179041479 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 77. 14430 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 17179869184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 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. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 6.61D+02 1.16D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 8.11D+01 1.11D+00. 138 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 1.33D+00 1.32D-01. 138 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 8.10D-03 6.06D-03. 138 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 2.02D-05 2.67D-04. 118 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 2.77D-08 1.13D-05. 26 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 2.39D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 2.13D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 837 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 431.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 592.598 -33.716 476.088 39.800 14.788 227.044 669.282 -35.110 569.213 61.443 27.182 282.521 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT18072.700S 2025-07-29T14:26:05.000 -77.10440 -19.22555 -19.06392 -14.38652 -10.31017 -10.25343 -10.24401 -10.21499 -10.21137 -10.20415 -10.19873 -10.19841 -10.19469 -10.19257 -10.18968 -10.18856 -10.18530 -10.18436 -10.18139 -10.18083 -10.17687 -10.16136 -10.16072 -10.15844 -6.57427 -4.73692 -4.73563 -4.73472 -3.72817 -2.07458 -2.06201 -2.05444 -1.12865 -0.97864 -0.91784 -0.86602 -0.84649 -0.82156 -0.79563 -0.78309 -0.75132 -0.73680 -0.73109 -0.67484 -0.67300 -0.65775 -0.65040 -0.63215 -0.59365 -0.58644 -0.58446 -0.57570 -0.53886 -0.52800 -0.52511 -0.51729 -0.49816 -0.48851 -0.48215 -0.46307 -0.45777 -0.45549 -0.45270 -0.44652 -0.44052 -0.43782 -0.43118 -0.42707 -0.42329 -0.42001 -0.40910 -0.40268 -0.39047 -0.38268 -0.37880 -0.37563 -0.36207 -0.35736 -0.35508 -0.35223 -0.35062 -0.34591 -0.34057 -0.33202 -0.32979 -0.31982 -0.31722 -0.31652 -0.29416 -0.29219 -0.28760 -0.27945 -0.27897 -0.24620 -0.24036 -0.23294 -0.22479 -0.20132 -0.07957 -0.04022 -0.02711 -0.00515 -0.00063 0.00105 0.00627 0.01126 0.02001 0.03590 0.03944 0.04729 0.04855 0.08129 0.08528 0.09928 0.10207 0.10582 0.11252 0.11909 0.12507 0.13464 0.13997 0.14456 0.14730 0.15031 0.16099 0.16543 0.16839 0.17474 0.17551 0.18122 0.18297 0.19295 0.19531 0.19787 0.20696 0.21447 0.22001 0.22092 0.22402 0.23001 0.23448 0.24002 0.24253 0.24634 0.25137 0.25816 0.26515 0.26843 0.28640 0.29308 0.29761 0.30651 0.30930 0.31608 0.32853 0.34473 0.36255 0.37149 0.37632 0.39426 0.41824 0.42573 0.44003 0.45667 0.46457 0.47656 0.47828 0.50113 0.50680 0.50996 0.52082 0.52801 0.53531 0.53870 0.54492 0.55281 0.55480 0.56293 0.56720 0.57569 0.57964 0.58582 0.58721 0.59416 0.59695 0.60151 0.61054 0.61131 0.61697 0.62160 0.62535 0.63318 0.63669 0.64058 0.64877 0.65741 0.66036 0.66362 0.66878 0.67908 0.68909 0.69335 0.70355 0.70848 0.71328 0.73118 0.73617 0.74553 0.75516 0.75948 0.76509 0.77921 0.79231 0.79750 0.80707 0.81253 0.81671 0.82461 0.82857 0.83109 0.83861 0.84898 0.85070 0.85728 0.86342 0.87215 0.87697 0.88155 0.88444 0.88657 0.89345 0.89471 0.89980 0.91015 0.91098 0.91978 0.93056 0.93592 0.94204 0.94719 0.95001 0.95721 0.96217 0.97429 0.98213 0.98640 0.99322 1.00026 1.01073 1.01632 1.02769 1.03553 1.03766 1.04488 1.05256 1.07024 1.07167 1.08076 1.08982 1.09450 1.10379 1.12835 1.14020 1.14799 1.15888 1.16755 1.18532 1.18698 1.19167 1.20485 1.21997 1.22718 1.23205 1.24505 1.25763 1.26279 1.26987 1.28870 1.30668 1.31487 1.32176 1.32745 1.34160 1.35419 1.35711 1.36152 1.37033 1.37432 1.39840 1.40646 1.41260 1.41731 1.42176 1.43136 1.44095 1.44334 1.46511 1.47725 1.48484 1.49732 1.50909 1.52751 1.53330 1.54923 1.56011 1.57450 1.57887 1.59389 1.61363 1.61733 1.66137 1.67629 1.69410 1.69678 1.73146 1.74482 1.75644 1.76061 1.77154 1.77463 1.78143 1.80091 1.81151 1.81391 1.81540 1.83035 1.84023 1.84906 1.85413 1.85904 1.86645 1.87197 1.87601 1.88307 1.89520 1.89869 1.90792 1.91611 1.91688 1.92603 1.92825 1.93780 1.94172 1.94763 1.95405 1.95692 1.96603 1.97060 1.97500 1.98041 1.98129 1.99460 1.99866 2.00155 2.00786 2.01470 2.02354 2.03220 2.04551 2.05973 2.06383 2.06803 2.07804 2.08759 2.09564 2.10296 2.10691 2.11567 2.12416 2.12842 2.13390 2.13717 2.14500 2.15507 2.16527 2.18126 2.20221 2.21357 2.22135 2.23167 2.25031 2.25418 2.27234 2.27684 2.28679 2.29724 2.30927 2.31920 2.33176 2.34615 2.34972 2.35771 2.36815 2.38111 2.39387 2.39463 2.39787 2.40299 2.41546 2.42257 2.42998 2.43488 2.44764 2.47003 2.47569 2.48506 2.49798 2.51571 2.52248 2.53454 2.54311 2.55112 2.55587 2.56538 2.56819 2.57406 2.57841 2.58365 2.59670 2.61113 2.61510 2.62427 2.64794 2.64933 2.65827 2.66259 2.66921 2.67350 2.67743 2.69265 2.69931 2.71746 2.73172 2.73366 2.74802 2.75125 2.75536 2.76722 2.77098 2.80423 2.82006 2.83528 2.86898 2.88117 2.88359 2.89046 2.90221 2.92703 2.94224 2.94828 2.96449 2.96947 3.00306 3.02356 3.04423 3.06988 3.08205 3.11302 3.16366 3.18171 3.19621 3.20719 3.21620 3.24004 3.25395 3.26497 3.26674 3.27360 3.30408 3.32627 3.34855 3.36919 3.40143 3.44350 3.44867 3.45634 3.46246 3.49290 3.53004 3.53160 3.71964 3.80570 3.86543 3.91048 46.90601 47.07526 47.20865 138.35216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.143640 -0.136739 0.144315 -0.096963 0.109384 0.294833 0.270635 -0.147134 -0.096000 0.129003 0.125122 -0.129768 0.132954 -0.169901 -0.130375 -0.609303 1.045104 0.045239 -0.085339 -0.120610 -0.042051 -0.184608 -0.132220 0.116488 0.115865 0.110673 -0.647033 0.083428 0.421405 -0.295353 0.124227 -0.651724 0.105690 0.110334 0.118822 0.097934 -0.313862 -0.341444 -0.338567 0.103378 0.113347 0.106516 0.141146 0.141905 0.107974 0.109633 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 5 6 7 8 9 12 14 15 16 17 18 19 20 21 22 23 27 29 30 32 37 38 39 C C C C C C C C C C N P C C C C C C Ir C O O C C C 0.006901 0.047352 0.109384 0.294833 0.270635 -0.018131 0.029122 0.003186 -0.169901 -0.130375 -0.609303 1.045104 0.045239 0.024995 -0.004122 -0.042051 -0.068743 -0.021547 -0.345997 0.421405 -0.295353 -0.651724 0.006273 0.030378 0.022443 0.00000 1.24227166e+00 3.66753002e+00 1.12129724e+00 5.92597857e+02 -3.37162690e+01 4.76087888e+02 3.98002421e+01 1.47882785e+01 2.27044396e+02 -10.6275 -0.0005 0.0002 0.0010 13.5633 14.6801 35.9509 50.9910 59.6655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6073 50.9184 59.5990 68.1943 90.1496 98.9258 113.5444 143.1335 156.2113 185.6578 194.4731 208.7552 210.0292 221.6030 229.4445 244.3410 263.3231 272.8039 280.1293 288.2192 306.4673 313.1373 324.4605 331.3131 345.5401 399.7558 404.6580 414.4218 428.8121 450.5096 472.6467 485.9540 493.9584 499.3716 519.0403 528.2513 540.6612 556.4854 562.2699 567.2350 583.7139 590.8856 605.1336 616.4526 659.5437 705.3244 712.0501 719.5563 732.6825 771.9882 781.7308 788.0565 814.0576 821.5147 826.9465 860.6344 874.7584 880.1132 888.5859 937.9360 950.1321 953.1870 956.3138 957.4816 976.1117 997.5786 1001.1328 1005.3685 1010.1255 1038.6096 1041.3228 1043.1016 1059.1414 1084.5181 1107.0888 1119.0109 1153.8423 1179.7137 1185.6940 1198.1811 1219.7318 1225.7269 1236.8723 1250.4442 1255.3332 1292.0121 1316.0774 1327.8244 1352.5188 1357.4478 1367.4144 1404.7294 1407.4980 1408.2628 1431.4524 1449.9732 1463.0588 1485.0037 1486.4356 1488.3345 1490.3495 1495.8651 1503.7792 1506.6231 1519.1623 1549.0617 1592.8980 1608.6322 1630.6467 1643.8558 1649.6222 2072.4181 2346.5188 3030.7501 3032.2006 3037.9720 3095.8655 3098.7690 3103.1984 3117.6022 3122.8271 3132.7053 3170.9946 3185.2872 3192.5314 3194.1899 3202.0346 3204.6929 3207.9701 3215.3696 3240.9490 3555.4381 5.3626 4.8339 3.1686 5.6849 4.7344 11.2753 4.0706 5.4900 7.5634 4.6533 5.2606 5.4197 5.9568 2.8703 1.5788 3.3216 2.5581 3.8978 1.6655 2.0223 1.2099 1.4188 3.6763 4.8288 2.6539 2.5735 3.1800 3.6496 2.5009 2.9881 4.1734 1.6341 3.0285 5.0764 6.4589 6.7408 1.4978 3.0413 5.7998 3.6146 8.0381 4.5200 7.4386 3.7737 6.1237 4.3257 7.0397 6.0560 1.6326 1.1514 1.7994 1.4901 1.6834 1.6590 2.6568 1.7187 6.8925 5.9370 1.3780 1.0753 1.3457 1.7274 1.6766 1.3848 1.1997 1.3318 1.3058 1.4087 5.1798 1.3762 1.3903 6.6176 3.5358 2.3107 2.1983 15.0200 1.6004 1.3472 1.1992 1.2428 2.0999 2.5417 2.6362 1.7831 2.3289 1.6444 3.9304 2.7007 1.0189 3.6863 4.2582 1.2395 1.5562 3.3560 1.2120 2.5864 1.9592 2.2960 1.0894 2.6987 1.0586 1.0480 1.0480 1.0534 1.0516 3.6493 5.2066 6.1342 5.2996 6.0801 6.0289 13.2152 1.0118 1.0379 1.0385 1.0395 1.0985 1.0995 1.0966 1.1024 1.1017 1.1025 1.0868 1.0896 1.0917 1.0875 1.0915 1.0915 1.0973 1.0968 1.0937 1.0080 0.0040 0.0074 0.0066 0.0156 0.0227 0.0650 0.0309 0.0663 0.1087 0.0945 0.1172 0.1392 0.1548 0.0830 0.0490 0.1168 0.1045 0.1709 0.0770 0.0990 0.0670 0.0820 0.2280 0.3123 0.1867 0.2423 0.3068 0.3693 0.2709 0.3573 0.5493 0.2274 0.4354 0.7459 1.0252 1.1083 0.2580 0.5549 1.0803 0.6852 1.6136 0.9298 1.6049 0.8449 1.5695 1.2679 2.1029 1.8474 0.5164 0.4043 0.6479 0.5452 0.6573 0.6597 1.0705 0.7501 3.1074 2.7095 0.6411 0.5574 0.7158 0.9247 0.9034 0.7480 0.6735 0.7809 0.7711 0.8389 3.1140 0.8746 0.8883 4.2423 2.3369 1.6013 1.5875 11.0813 1.2554 1.1046 0.9933 1.0512 1.8407 2.2499 2.3762 1.6427 2.1623 1.6173 4.0110 2.8055 1.0982 4.0021 4.6912 1.4410 1.8165 3.9214 1.4632 3.2038 2.4709 2.9831 1.4182 3.5221 1.3853 1.3816 1.3963 1.4088 1.4299 5.1594 7.7836 9.3524 8.3026 9.6804 9.6663 33.4408 3.2825 5.6169 5.6254 5.6523 6.2034 6.2204 6.2219 6.3132 6.3303 6.3746 6.4386 6.5138 6.5560 6.5374 6.5937 6.6047 6.6534 6.6810 6.7684 7.5078 0.5479 0.2178 0.4024 0.4319 0.8166 0.6239 1.4169 0.4242 2.3138 3.9310 9.6919 5.9567 12.6308 5.8817 3.7382 2.3882 5.0822 14.8731 0.2042 1.8308 12.0934 7.5280 0.7726 12.3660 0.8704 11.5226 15.4162 0.8100 5.6131 3.0152 33.8896 34.7175 6.4287 99.7334 10.4879 14.6306 30.4736 3.4055 2.3487 3.4801 24.1813 38.8071 48.4611 89.6789 5.2365 11.7175 19.8996 1.2182 14.2978 63.8364 34.0787 23.1531 129.2419 47.7758 9.8769 49.8219 19.1657 2.1531 2.3434 87.4126 0.0077 4.8842 3.8117 2.7124 0.5096 0.0358 0.3015 1.3271 3.4300 5.6151 9.3708 12.5996 7.6298 2.1845 1.3912 315.1588 6.7086 18.7350 12.3632 35.3339 46.7215 0.4004 1.7224 0.8058 18.7709 2.8992 2.6482 129.6251 87.2132 3.9177 63.1213 5.2881 6.0501 8.0308 3.8644 1.0228 10.0427 37.0081 3.2736 6.0174 0.8894 0.2328 8.3220 9.3777 14.8853 250.6033 67.6637 48.0092 118.2936 144.1290 23.2862 1483.1341 77.0431 32.3083 32.9441 90.8524 38.4482 41.2993 70.3430 38.9304 44.1005 32.3873 8.4521 15.4367 38.8546 0.5810 5.1370 10.6579 48.3152 32.6818 4.5206 11.9298 0.04 0.02 -0.10 0.03 0.02 -0.07 0.03 0.02 -0.03 0.03 0.02 -0.03 0.02 0.01 0.02 0.03 0.01 -0.05 0.01 0.01 0.02 0.01 0.02 0.06 0.00 0.02 0.09 0.02 0.02 0.07 -0.00 0.02 0.13 0.00 0.02 0.08 -0.01 0.03 0.09 0.01 0.02 0.04 -0.08 -0.07 -0.10 0.02 0.01 -0.01 0.00 0.02 -0.03 0.03 0.01 -0.07 0.03 0.01 -0.11 0.05 0.03 -0.17 0.01 0.00 0.00 0.01 0.00 -0.02 0.05 0.03 -0.19 0.06 0.04 -0.23 -0.00 -0.01 0.04 0.06 0.04 -0.27 0.00 0.00 0.05 -0.02 0.06 0.06 -0.01 -0.00 0.12 -0.01 -0.00 0.17 0.01 -0.04 -0.19 0.07 0.07 -0.10 -0.12 -0.13 -0.20 0.03 0.01 -0.13 -0.01 -0.05 -0.22 -0.11 -0.15 -0.23 -0.07 -0.09 -0.18 -0.07 -0.07 -0.14 -0.16 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