Gaussian 16 GINC-BORG007 MSIDRO Title ES64L-G16RevB.01 29-Jul-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 126 126 C1[X(C20H19IrNO2P)] C1[X(C20H19IrNO2P)] 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/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:44nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHH/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;/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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4 /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/68060/Gau-7797.inp" -scrdir="/tmp/jobs/msidro/68060/" 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 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 1.0078250 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 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 -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 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 29 31 33 35 36 37 38 39 39 39 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 30 38 38 37 37 40 44 41 42 43 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 1.1557 1.1106 1.1108 1.1083 1.1109 1.1096 1.1092 1.11 1.1108 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 17 17 17 21 21 28 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 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 21 28 29 28 29 29 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 160.0081 86.5751 101.2577 86.5202 96.9806 86.2339 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 A88 A89 A90 A91 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 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 7 7 7 14 14 14 14 15 15 15 15 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 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 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 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 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 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 17 21 28 16 21 28 29 16 21 28 29 16 21 28 29 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 16 17 28 29 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 -6.7081 179.2345 -93.6889 7.4198 24.7028 94.6823 -179.849 -106.7972 -89.5143 -19.5347 65.934 123.1852 140.4681 -149.5523 -64.0837 -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 179.3923 161.9392 91.9506 6.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00416 0.00482 0.00517 0.00686 0.00769 0.00855 0.00908 0.01078 0.01429 0.01529 0.01581 0.01653 0.01676 0.01680 0.01690 0.01694 0.01696 0.01702 0.01724 0.01772 0.01832 0.02049 0.02097 0.02102 0.02132 0.02144 0.02247 0.02362 0.04205 0.04534 0.04688 0.05024 0.05519 0.05549 0.05624 0.05649 0.05722 0.05829 0.05840 0.05983 0.07191 0.08407 0.09856 0.10959 0.12387 0.14386 0.14612 0.14745 0.15390 0.15541 0.15722 0.15960 0.15976 0.15984 0.15997 0.15999 0.16000 0.16000 0.16002 0.16010 0.16016 0.16019 0.16042 0.16061 0.16117 0.16487 0.16644 0.19108 0.19900 0.20347 0.21090 0.21636 0.21976 0.22031 0.22349 0.22698 0.23188 0.23818 0.24321 0.24506 0.25219 0.25650 0.26663 0.28893 0.31346 0.31586 0.31811 0.32454 0.32513 0.32517 0.32540 0.32582 0.32641 0.32750 0.32782 0.33605 0.33772 0.35107 0.35139 0.35158 0.35285 0.35600 0.35628 0.35637 0.35648 0.35830 0.36277 0.37406 0.38074 0.38685 0.39582 0.39885 0.40738 0.40949 0.40999 0.41593 0.41902 0.42376 0.43766 0.45247 0.46070 0.47266 0.48988 0.52725 1.04106 -1.87424180e-04 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 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 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 2.04623 2.59312 2.67960 2.05307 2.68099 2.69610 2.67699 2.54783 2.77841 2.68778 2.60347 2.60548 2.05267 2.05184 2.67260 2.05063 2.61968 3.52582 3.58075 2.90836 2.91162 2.90237 3.97214 4.53939 2.89680 2.65427 2.69393 2.64531 2.64168 2.05479 2.63451 2.05178 2.65324 3.96399 2.05521 2.05231 2.90222 3.50512 2.19342 2.07013 2.07315 2.06758 2.07378 2.06732 2.06790 2.06919 2.07396 2.07023 2.09962 2.08875 2.09478 2.10152 2.10247 2.07914 2.05658 2.15007 2.07636 2.09350 2.18088 2.00878 2.10648 2.09355 2.08290 2.09649 2.07326 2.11325 2.09734 2.10010 2.08573 2.07403 2.12403 2.08513 2.06062 2.06199 2.15979 1.91120 1.85872 1.95103 1.90480 1.91969 1.91709 2.12496 2.03661 2.12160 1.81541 1.69753 1.91826 1.98151 1.91450 2.10189 2.14386 2.02408 2.11519 2.09920 2.09190 2.09209 2.09429 2.11070 2.07819 2.04571 1.97852 2.25895 2.12191 2.07458 2.08670 2.09001 2.10039 2.09279 1.45958 1.37626 1.56074 2.83540 1.57587 1.71378 1.57870 1.73399 1.52077 1.94178 1.91516 1.95160 1.88991 1.89140 1.87162 1.94746 1.91665 1.94917 1.88133 1.88961 1.87696 1.95177 1.91425 1.95552 1.87950 1.88601 1.87355 3.17335 3.11693 3.20209 3.10676 0.00166 3.13162 -3.13015 -0.00019 3.12824 -0.01951 -0.02307 3.11236 0.02511 -3.09590 -3.12797 0.03420 3.13783 -0.02809 -0.02345 3.09381 3.09494 -0.02657 -0.02585 3.13582 0.02026 -3.11468 -3.11576 0.03249 -0.02105 3.13108 3.11465 -0.01640 0.06789 -3.11454 -3.04952 0.05123 0.00562 3.14023 3.12321 -0.02536 -3.11599 0.02957 0.00505 -3.13257 -3.12311 0.01727 0.02242 -3.12038 -0.06518 3.11973 3.07520 -0.02308 1.98756 -0.04625 -2.24707 -1.19738 3.05199 0.85117 1.28377 3.10806 -0.76739 -2.94205 -1.11775 1.28998 -0.84814 0.97616 -2.89929 0.87821 2.96930 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-0.00001 0.00011 0.00067 0.00020 0.00015 2.04623 2.59311 2.67959 2.05306 2.68099 2.69609 2.67700 2.54781 2.77841 2.68779 2.60348 2.60547 2.05267 2.05184 2.67259 2.05063 2.61968 3.52577 3.58072 2.90835 2.91161 2.90238 3.97210 4.53934 2.89680 2.65428 2.69393 2.64531 2.64168 2.05479 2.63451 2.05178 2.65324 3.96400 2.05521 2.05231 2.90222 3.50513 2.19343 2.07013 2.07314 2.06757 2.07378 2.06731 2.06789 2.06919 2.07396 2.07023 2.09961 2.08875 2.09479 2.10151 2.10247 2.07914 2.05657 2.15007 2.07636 2.09350 2.18089 2.00878 2.10648 2.09355 2.08290 2.09649 2.07327 2.11325 2.09734 2.10011 2.08573 2.07402 2.12403 2.08513 2.06062 2.06199 2.15980 1.91123 1.85873 1.95102 1.90479 1.91968 1.91708 2.12496 2.03661 2.12159 1.81546 1.69754 1.91825 1.98156 1.91451 2.10180 2.14386 2.02409 2.11519 2.09920 2.09190 2.09208 2.09429 2.11070 2.07819 2.04572 1.97850 2.25896 2.12190 2.07458 2.08670 2.09001 2.10038 2.09279 1.45959 1.37626 1.56067 2.83541 1.57591 1.71381 1.57881 1.73396 1.52081 1.94178 1.91516 1.95161 1.88990 1.89141 1.87161 1.94747 1.91665 1.94917 1.88133 1.88961 1.87696 1.95178 1.91425 1.95552 1.87950 1.88601 1.87355 3.17339 3.11686 3.20212 3.10675 0.00167 3.13159 -3.13013 -0.00021 3.12820 -0.01956 -0.02312 3.11230 0.02514 -3.09587 -3.12797 0.03420 3.13786 -0.02808 -0.02342 3.09383 3.09494 -0.02657 -0.02586 3.13582 0.02036 -3.11460 -3.11564 0.03258 -0.02125 3.13097 3.11443 -0.01653 0.06786 -3.11462 -3.04954 0.05117 0.00553 3.14018 3.12311 -0.02543 -3.11599 0.02956 0.00505 -3.13259 -3.12307 0.01729 0.02245 -3.12038 -0.06517 3.11978 3.07518 -0.02305 1.98776 -0.04612 -2.24684 -1.19723 3.05207 0.85135 1.28369 3.10804 -0.76749 -2.94211 -1.11776 1.28990 -0.84821 0.97614 -2.89939 0.87810 2.96918 -1.23952 -1.15029 0.94079 3.01527 3.02865 -1.16346 0.91102 -0.95675 -3.04173 1.16086 1.10488 -0.98010 -3.06069 -3.07247 1.12574 -0.95485 1.10655 -3.09279 -1.01401 -1.02050 1.06335 -3.14106 -3.11732 -1.03347 1.04531 3.12969 -0.02833 1.55262 -0.00529 3.11987 -1.58236 0.02394 -0.02958 1.58397 3.10500 -1.87453 -1.92805 -0.31450 1.20653 2.08731 2.03379 -2.63583 -1.11481 -3.12752 0.01274 0.00291 -3.14002 3.13512 -0.00710 0.00397 -3.13826 0.01038 -3.13470 -3.13165 0.00645 -0.00311 3.13842 3.13892 -0.00273 -0.00338 3.13827 3.13952 -0.00201 -0.01058 3.13453 3.13177 -0.00631 0.01795 0.07216 -1.54095 -3.06240 -3.12437 -3.07016 1.59992 0.07847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000086 0.001257 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.382159e-07 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 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 29 31 33 35 36 37 38 39 39 39 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 30 38 38 37 37 40 44 41 42 43 1.0828 1.3722 1.418 1.0864 1.4187 1.4267 1.4166 1.3483 1.4703 1.4223 1.3777 1.3788 1.0862 1.0858 1.4143 1.0851 1.3863 1.8658 1.8949 1.539 1.5408 1.5359 2.102 2.4021 1.5329 1.4046 1.4256 1.3998 1.3979 1.0873 1.3941 1.0858 1.404 2.0977 1.0876 1.086 1.5358 1.8548 1.1607 1.0955 1.0971 1.0941 1.0974 1.094 1.0943 1.095 1.0975 1.0955 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 17 17 17 21 21 28 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 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 21 28 29 28 29 29 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.2992 119.6764 120.0221 120.408 120.4628 119.1259 117.8333 123.1897 118.9667 119.9489 124.9554 115.0948 120.6924 119.9518 119.3413 120.1201 118.7892 121.0804 120.169 120.3269 119.5037 118.833 121.6978 119.4691 118.065 118.1432 123.747 109.5034 106.4966 111.786 109.1368 109.9899 109.8413 121.7511 116.6889 121.5589 104.0151 97.2613 109.908 113.5324 109.6929 120.4292 122.8342 115.9714 121.1916 120.2754 119.857 119.8677 119.9941 120.9343 119.0716 117.2108 113.3609 129.4283 121.5762 118.8645 119.5589 119.749 120.3432 119.9078 83.6276 78.8536 89.4238 162.4567 90.2905 98.1923 90.453 99.3506 87.1337 111.2555 109.7306 111.8187 108.2838 108.3694 107.2357 111.5811 109.8161 111.6793 107.7923 108.2667 107.542 111.8284 109.6783 112.0429 107.6876 108.0603 107.3467 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 16 27 16 27 29 27 29 30 29 17 19 17 -1 -1 -2 181.8198 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 178.5871 183.4662 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 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 7 7 7 14 14 14 14 15 15 15 15 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 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 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 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 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 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 17 21 28 16 21 28 29 16 21 28 29 16 21 28 29 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 16 17 28 0.0953 179.4286 -179.3444 -0.0111 179.2349 -1.118 -1.3219 178.3252 1.4386 -177.3821 -179.2196 1.9596 179.7844 -1.6096 -1.3435 177.2624 177.3271 -1.5225 -1.4809 179.6694 1.1609 -178.4578 -178.5197 1.8616 -1.2061 179.3978 178.4563 -0.9399 3.89 -178.4503 -174.7244 2.9353 0.3219 179.922 178.9467 -1.4532 -178.5332 1.6942 0.2896 -179.483 -178.9412 0.9896 1.2847 -178.7845 -3.7345 178.7474 176.196 -1.3222 113.8788 -2.6501 -128.7477 -68.6048 174.8663 48.7686 73.5544 178.0787 -43.9682 -168.5669 -64.0426 73.9106 -48.5946 55.9297 -166.1171 50.318 170.1284 -71.0123 -65.8987 53.9117 172.7711 173.5354 -66.6542 52.2051 -54.8139 -174.274 66.5163 63.3065 -56.1535 -175.3633 -176.0365 64.5034 -54.7063 63.4068 -177.1975 -58.092 -58.4628 60.9329 -179.9616 -178.603 -59.2073 59.8982 179.3097 -1.6223 88.953 -0.3098 178.7583 -90.6664 1.3779 -1.6567 90.7657 177.9117 -107.392 -110.4267 -18.0042 69.1417 119.6033 116.5686 -151.0089 -63.8629 -179.1969 0.7274 0.1685 -179.9073 179.631 -0.4133 0.2241 -179.8201 0.5944 -179.6061 -179.4314 0.3681 -0.1794 179.8169 179.8463 -0.1574 -0.1936 179.8101 179.8807 -0.1156 -0.6036 179.5982 179.4489 -0.3492 1.0315 4.1054 -88.292 -175.4617 -179.0194 -175.9455 91.6571 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 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. 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0599376374 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 0 509.4102609999999 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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/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:44nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHH/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:2.4618,3.8215,.5664;1.5329,3.3012,.3693;.3412,5.0761,.4177;.3533,3.9976,.2873;-.8641,3.321,.0172;1.5412,1.8954,.1839;-.819,1.9028,-.1324;-2.1049,3.9876,-.1331;-3.2406,3.2727,-.4495;-2.1369,5.0667,-.0133;-4.1874,3.7857,-.5882;-3.183,1.8667,-.591;-4.0877,1.33,-.8575;-2.004,1.163,-.3996;-2.8517,-1.336,.9495;.3857,1.24,-.0465;-1.8704,-.6928,-.5383;2.743,1.049,.2134;4.9471,-.6614,.2192;4.0342,1.5662,.4089;2.5287,-.3466,.0168;3.6597,-1.1783,.032;5.1349,.7106,.4096;4.1925,2.6297,.5598;3.5395,-2.2501,-.1076;6.133,1.1124,.5578;.5102,-.8477,-.2566;.3287,-.9957,1.2613;.6647,-2.6948,-.3243;.7855,-3.8492,-.3257;-2.752,-3.3667,.1235;-2.531,-1.1681,-1.8374;-3.1616,-3.2918,1.8453;5.8045,-1.3302,.2168;-4.6452,-1.5511,-.285;-4.9336,-1.6756,1.4632;-4.3575,-1.1496,.6913;-2.5409,-2.841,1.0611;-2.4496,-.6229,2.249;-4.6494,-.0961,.7305;-2.6796,.4471,2.2142;-3.0011,-1.0552,3.0937;-1.3814,-.7338,2.4653;-1.4942,-3.019,1.3259;/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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4 0.2524826 0.1816877 0.1162257 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= 505 505 505 505 505 MxSgAt= 44 MxSgA2= 44. 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= 505 505 505 505 505 MxSgAt= 44 MxSgA2= 44. 1 1.32359997e+00 3.90201143e+00 1.72364043e+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 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 -0.000598781 -0.000313398 0.000539364 -0.001859372 0.038018457 -0.008868519 0.000130379 0.001755105 -0.000660943 -0.022673257 -0.041594301 0.029972731 0.010301565 0.011078227 -0.012367186 -0.017457417 0.057798847 -0.000914608 -0.014320336 -0.037678959 0.021433464 -0.034494550 0.016570701 0.022814506 0.015715455 -0.037352293 -0.000946131 0.001171090 -0.000358564 -0.000657074 -0.002710627 0.002049627 0.001480190 0.003810084 -0.011566953 0.001294835 -0.001451158 0.001118560 0.000718887 0.056815424 0.045006134 -0.057112358 0.013735847 0.010721118 0.015026412 0.047413179 -0.005680336 -0.042533536 -0.088437790 -0.023817691 -0.008197156 0.001487435 -0.011462799 0.001728461 -0.000004472 -0.000557638 0.000830881 0.001167850 -0.007379145 0.001400916 -0.012346657 0.001009089 -0.001915641 0.000647674 -0.001316958 0.000950677 0.000872906 -0.000882314 -0.000522429 -0.000053265 -0.000031453 0.000354145 -0.000055326 -0.000283227 0.000019845 -0.000091083 -0.000166045 0.000062162 0.017643873 0.006767855 0.030261899 -0.009583336 -0.002699583 -0.009356842 0.004460010 0.004310957 -0.010595669 -0.006446841 -0.003079099 0.007940363 0.008916575 0.000714479 -0.001498298 0.034600135 -0.013511752 0.009876556 0.001728364 -0.000832663 -0.009553250 -0.000024960 -0.000224741 -0.000190330 0.007796529 -0.004760265 0.001352614 0.000027565 -0.007630303 -0.005012167 -0.008810322 0.035970320 -0.004911098 -0.021836599 -0.018024978 0.023899365 0.035684197 -0.005520631 0.004429990 -0.003208098 -0.006439424 0.005166354 -0.007059595 -0.002627224 0.004580688 -0.006075751 -0.002179019 -0.006041413 -0.004594096 0.007022837 -0.000683278 0.000067554 0.008059446 -0.003597382 0.088437790 0.018372073 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -1424.76331445212 -1424.76331534616 -0.000000894040 -1424.76331534368 0.000000002483 -1424.76331535999 -0.000000016310 -1424.76331536114 -0.000000001154 -1424.76331536166 -0.000000000518 -1424.76331536171 -0.000000000045 -1424.76331536 7 1.347938995256e+03 -8.452606481674e+03 3.104748309816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179331487 LenY= 17179072915 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) PT60320.500S 2025-07-29T14:33:09.000 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 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 0.146059 -0.148923 0.156067 -0.100478 0.112801 0.301198 0.268348 -0.149026 -0.100038 0.138596 0.130848 -0.121721 0.133299 -0.124550 -0.107286 -0.675435 0.909135 0.041947 -0.082310 -0.116046 -0.084714 -0.182868 -0.132431 0.117709 0.113352 0.111047 -0.229132 0.124931 0.378975 -0.303940 0.123275 -0.684467 0.105699 0.111141 0.117560 0.096247 -0.311198 -0.334613 -0.341957 0.100352 0.112646 0.106812 0.136273 0.136817 -0.00000 -77.09866 -19.21852 -19.06345 -14.38435 -10.30142 -10.25356 -10.24444 -10.21570 -10.21128 -10.20419 -10.19857 -10.19820 -10.19444 -10.19270 -10.18940 -10.18873 -10.18507 -10.18312 -10.18182 -10.17789 -10.17593 -10.16197 -10.16035 -10.15844 -6.56910 -4.73185 -4.73052 -4.72918 -3.71631 -2.06525 -2.04647 -2.04297 -1.12049 -0.97723 -0.91512 -0.86552 -0.84606 -0.82153 -0.79540 -0.78271 -0.75094 -0.73651 -0.73038 -0.67488 -0.67303 -0.65740 -0.65000 -0.63043 -0.59303 -0.58597 -0.58019 -0.57390 -0.53837 -0.52552 -0.52148 -0.49841 -0.48650 -0.48049 -0.46294 -0.45314 -0.45209 -0.44986 -0.44413 -0.43991 -0.43701 -0.43086 -0.42712 -0.42260 -0.41837 -0.40871 -0.40185 -0.39003 -0.38479 -0.38138 -0.37491 -0.37061 -0.36183 -0.35563 -0.35147 -0.35133 -0.34675 -0.34015 -0.33213 -0.32905 -0.31850 -0.31593 -0.31481 -0.28897 -0.28445 -0.27837 -0.27573 -0.27419 -0.24549 -0.23854 -0.23101 -0.22104 -0.19770 -0.08912 -0.05797 -0.03880 -0.00111 0.00351 0.00678 0.00826 0.01685 0.01965 0.02501 0.04944 0.05284 0.06744 0.08227 0.09681 0.09936 0.10306 0.10798 0.12018 0.12186 0.12493 0.13231 0.13940 0.14822 0.15119 0.15498 0.15839 0.16645 0.16949 0.17582 0.17851 0.18171 0.18830 0.19560 0.19698 0.20765 0.21111 0.21799 0.22355 0.22630 0.23010 0.23202 0.23721 0.24354 0.24539 0.24908 0.25258 0.26515 0.27057 0.27616 0.29363 0.29597 0.29949 0.30821 0.30979 0.32905 0.34379 0.35787 0.37226 0.37992 0.38614 0.39751 0.42865 0.43965 0.45773 0.47103 0.47793 0.48172 0.49877 0.50699 0.51121 0.51870 0.53030 0.53750 0.54248 0.54576 0.55360 0.56103 0.56383 0.56762 0.57781 0.58030 0.58345 0.58934 0.59451 0.59733 0.60104 0.61005 0.61205 0.61475 0.62179 0.62676 0.63643 0.64138 0.64884 0.65118 0.66142 0.66221 0.66991 0.67422 0.68412 0.69392 0.69706 0.70914 0.71173 0.71413 0.73071 0.73763 0.74599 0.75459 0.76716 0.77837 0.78552 0.79359 0.80079 0.81168 0.81402 0.82242 0.82828 0.83171 0.83464 0.84653 0.85006 0.85101 0.86473 0.86613 0.86863 0.87296 0.87686 0.88513 0.88524 0.89046 0.89430 0.90507 0.91116 0.91662 0.91947 0.92995 0.93685 0.94260 0.95416 0.95704 0.96114 0.96526 0.97843 0.98545 0.99460 0.99938 1.00809 1.01822 1.02401 1.02582 1.03728 1.04767 1.05104 1.05693 1.06483 1.07007 1.07512 1.08113 1.10519 1.11753 1.13689 1.14444 1.15508 1.15940 1.17797 1.20157 1.20867 1.20996 1.23159 1.23312 1.24666 1.26219 1.26507 1.27465 1.28617 1.29779 1.31272 1.32323 1.32528 1.33064 1.35164 1.35337 1.35955 1.36796 1.36971 1.37589 1.40359 1.41263 1.41491 1.41731 1.42575 1.43113 1.43993 1.46949 1.47393 1.48124 1.49905 1.50201 1.52019 1.54284 1.55067 1.55914 1.57611 1.58803 1.59296 1.60686 1.61988 1.66138 1.68021 1.68524 1.69541 1.73769 1.74668 1.75668 1.76272 1.77227 1.77465 1.78498 1.80058 1.80851 1.81538 1.82324 1.83454 1.84484 1.85270 1.85806 1.86045 1.87048 1.87585 1.87994 1.88762 1.89351 1.89906 1.90763 1.91360 1.91862 1.92873 1.93491 1.94306 1.94479 1.95158 1.96112 1.96430 1.96810 1.97215 1.98041 1.98303 1.99008 1.99837 2.00187 2.00624 2.01431 2.01619 2.02259 2.03676 2.05583 2.06402 2.07694 2.07918 2.08901 2.09314 2.09842 2.10818 2.11115 2.12330 2.12805 2.13287 2.13729 2.14425 2.15893 2.16308 2.18320 2.20060 2.20927 2.22007 2.23515 2.24996 2.25502 2.27118 2.28615 2.28927 2.30761 2.31301 2.31874 2.33840 2.34988 2.35655 2.36347 2.39015 2.39335 2.39503 2.39738 2.40470 2.42280 2.42588 2.43465 2.44361 2.44788 2.47072 2.47602 2.49585 2.51189 2.52302 2.53363 2.54640 2.55411 2.56060 2.56542 2.57257 2.57648 2.57849 2.58251 2.61175 2.61411 2.62470 2.64574 2.64751 2.65936 2.66084 2.66751 2.67252 2.67604 2.69344 2.69644 2.71932 2.73296 2.73372 2.75069 2.75330 2.76407 2.76700 2.79701 2.81955 2.83264 2.86276 2.87990 2.88267 2.89139 2.89775 2.92295 2.94000 2.94713 2.96740 2.97184 2.99543 3.02202 3.03941 3.05901 3.09023 3.11045 3.16463 3.18089 3.19680 3.20487 3.21365 3.23981 3.25331 3.26340 3.26657 3.27113 3.30357 3.32615 3.34855 3.36710 3.40270 3.44317 3.44882 3.45550 3.45945 3.49224 3.52990 3.53099 3.72009 3.80495 3.86373 46.83102 47.07501 47.23188 138.34745 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 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 0.143797 -0.137633 0.145007 -0.095753 0.109431 0.302826 0.265649 -0.147068 -0.096053 0.129063 0.124886 -0.131672 0.132386 -0.166923 -0.131156 -0.640767 0.981816 0.040548 -0.084888 -0.121933 -0.097487 -0.181805 -0.129935 0.116353 0.114948 0.111466 -0.246951 0.110959 0.382280 -0.307152 0.123929 -0.652489 0.104634 0.110253 0.117832 0.097972 -0.315831 -0.338741 -0.337531 0.103491 0.114064 0.106437 0.136472 0.135269 -0.00000 1.26341356e+00 3.61270357e+00 1.57461210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2113 9.1826 4.0023 10.5190 -159.5574 -148.2536 -181.1892 -5.3731 -10.3481 -3.8710 3.4427 14.7465 -18.1892 -5.3731 -10.3481 -3.8710 107.4283 58.1616 -19.8905 19.4508 16.5043 22.8268 33.1470 -39.1924 7.8639 28.6434 -6404.9370 -4058.2056 -816.3212 -158.7353 6.9723 -81.4783 66.7136 -77.9805 11.5751 -1720.6491 -1411.7228 -928.9933 -29.5963 8.4652 -30.2586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1424.7633154 6.069E-9 1.352E-4 -8.5480428,5.162349,3.3856938,7.5801841,-11.1884428,0.1219521 C01 [X(C20H19Ir1N1O2P1)] 3.7154431 -0.4695692 -1.7613153 0.000020607 0.000105744 -0.000041057 0.000126230 -0.000275350 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Gaussian 16 GINC-BORG007 MSIDRO Title ES64L-G16RevB.01 126 C1[X(C20H19IrNO2P)] 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 0 509.4102609999999 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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 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 1.0078250 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 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 1.0000000 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 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68060/Gau-7800.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 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 29 31 33 35 36 37 38 39 39 39 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 30 38 38 37 37 40 44 41 42 43 1.0828 1.3722 1.418 1.0864 1.4187 1.4267 1.4166 1.3483 1.4703 1.4223 1.3777 1.3788 1.0862 1.0858 1.4143 1.0851 1.3863 1.8658 1.8949 1.539 1.5408 1.5359 2.102 2.4021 1.5329 1.4046 1.4256 1.3998 1.3979 1.0873 1.3941 1.0858 1.404 2.0977 1.0876 1.086 1.5358 1.8548 1.1607 1.0955 1.0971 1.0941 1.0974 1.094 1.0943 1.095 1.0975 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 17 17 17 21 21 28 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 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 21 28 29 28 29 29 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.2992 119.6764 120.0221 120.408 120.4628 119.1259 117.8333 123.1897 118.9667 119.9489 124.9554 115.0948 120.6924 119.9518 119.3413 120.1201 118.7892 121.0804 120.169 120.3269 119.5037 118.833 121.6978 119.4691 118.065 118.1432 123.747 109.5034 106.4966 111.786 109.1368 109.9899 109.8413 121.7511 116.6889 121.5589 104.0151 97.2613 109.908 113.5324 109.6929 120.4292 122.8342 115.9714 121.1916 120.2754 119.857 119.8677 119.9941 120.9343 119.0716 117.2108 113.3609 129.4283 121.5762 118.8645 119.5589 119.749 120.3432 119.9078 83.6276 78.8536 89.4238 162.4567 90.2905 98.1923 90.453 99.3506 87.1337 111.2555 109.7306 111.8187 108.2838 108.3694 107.2357 111.5811 109.8161 111.6793 107.7923 108.2667 107.542 111.8284 109.6783 112.0429 107.6876 108.0603 107.3467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 16 27 16 27 27 29 27 29 29 30 29 30 17 19 17 19 -1 -1 -2 -2 181.8198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5871 183.4662 178.0045 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 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 7 7 7 14 14 14 14 15 15 15 15 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 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 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 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 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 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 17 21 28 16 21 28 29 16 21 28 29 16 21 28 29 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 16 17 28 29 0.0953 179.4286 -179.3444 -0.0111 179.2349 -1.118 -1.3219 178.3252 1.4386 -177.3821 -179.2196 1.9596 179.7844 -1.6096 -1.3435 177.2624 177.3271 -1.5225 -1.4809 179.6694 1.1609 -178.4578 -178.5197 1.8616 -1.2061 179.3978 178.4563 -0.9399 3.89 -178.4503 -174.7244 2.9353 0.3219 179.922 178.9467 -1.4532 -178.5332 1.6942 0.2896 -179.483 -178.9412 0.9896 1.2847 -178.7845 -3.7345 178.7474 176.196 -1.3222 113.8788 -2.6501 -128.7477 -68.6048 174.8663 48.7686 73.5544 178.0787 -43.9682 -168.5669 -64.0426 73.9106 -48.5946 55.9297 -166.1171 50.318 170.1284 -71.0123 -65.8987 53.9117 172.7711 173.5354 -66.6542 52.2051 -54.8139 -174.274 66.5163 63.3065 -56.1535 -175.3633 -176.0365 64.5034 -54.7063 63.4068 -177.1975 -58.092 -58.4628 60.9329 -179.9616 -178.603 -59.2073 59.8982 179.3097 -1.6223 88.953 -0.3098 178.7583 -90.6664 1.3779 -1.6567 90.7657 177.9117 -107.392 -110.4267 -18.0042 69.1417 119.6033 116.5686 -151.0089 -63.8629 -179.1969 0.7274 0.1685 -179.9073 179.631 -0.4133 0.2241 -179.8201 0.5944 -179.6061 -179.4314 0.3681 -0.1794 179.8169 179.8463 -0.1574 -0.1936 179.8101 179.8807 -0.1156 -0.6036 179.5982 179.4489 -0.3492 1.0315 4.1054 -88.292 -175.4617 -179.0194 -175.9455 91.6571 4.4874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00068 0.00249 0.00324 0.00377 0.00486 0.00488 0.00634 0.01006 0.01066 0.01334 0.01629 0.01683 0.01750 0.01814 0.01918 0.01985 0.02115 0.02135 0.02234 0.02281 0.02360 0.02474 0.02489 0.02541 0.02650 0.02709 0.02809 0.02868 0.02954 0.03515 0.03845 0.03934 0.04312 0.04399 0.04543 0.04624 0.04651 0.04718 0.04758 0.04808 0.05323 0.07088 0.07771 0.08147 0.11037 0.11165 0.11265 0.11540 0.11646 0.11925 0.11950 0.11958 0.12185 0.12302 0.12381 0.12448 0.12522 0.12681 0.12788 0.13095 0.13296 0.14069 0.14147 0.14510 0.14665 0.15044 0.15515 0.16174 0.16538 0.16769 0.17181 0.17622 0.18399 0.18553 0.19019 0.19143 0.19265 0.19769 0.20052 0.20731 0.21310 0.22082 0.23037 0.25592 0.26014 0.27319 0.27582 0.27807 0.28105 0.30740 0.30850 0.31896 0.33138 0.33166 0.33335 0.33423 0.33644 0.33890 0.34124 0.34353 0.34649 0.34722 0.35505 0.35567 0.35973 0.36110 0.36205 0.36228 0.36293 0.36516 0.36570 0.37270 0.39145 0.40241 0.41575 0.43318 0.45033 0.45748 0.46066 0.47513 0.49105 0.49728 0.50083 0.51371 1.08053 Angle between NR and scaled steps= 12.63 degrees. Angle between quadratic step and forces= 65.69 degrees. 1 2 3 0.04877734 0.00143673 0.00000071 0.00073923 0.00008082 0.00008082 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 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 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 2.04623 2.59312 2.67960 2.05307 2.68099 2.69610 2.67699 2.54783 2.77841 2.68778 2.60347 2.60548 2.05267 2.05184 2.67260 2.05063 2.61968 3.52582 3.58075 2.90836 2.91162 2.90237 3.97214 4.53939 2.89680 2.65427 2.69393 2.64531 2.64168 2.05479 2.63451 2.05178 2.65324 3.96399 2.05521 2.05231 2.90222 3.50512 2.19342 2.07013 2.07315 2.06758 2.07378 2.06732 2.06790 2.06919 2.07396 2.07023 2.09962 2.08875 2.09478 2.10152 2.10247 2.07914 2.05658 2.15007 2.07636 2.09350 2.18088 2.00878 2.10648 2.09355 2.08290 2.09649 2.07326 2.11325 2.09734 2.10010 2.08573 2.07403 2.12403 2.08513 2.06062 2.06199 2.15979 1.91120 1.85872 1.95103 1.90480 1.91969 1.91709 2.12496 2.03661 2.12160 1.81541 1.69753 1.91826 1.98151 1.91450 2.10189 2.14386 2.02408 2.11519 2.09920 2.09190 2.09209 2.09429 2.11070 2.07819 2.04571 1.97852 2.25895 2.12191 2.07458 2.08670 2.09001 2.10039 2.09279 1.45958 1.37626 1.56074 2.83540 1.57587 1.71378 1.57870 1.73399 1.52077 1.94178 1.91516 1.95160 1.88991 1.89140 1.87162 1.94746 1.91665 1.94917 1.88133 1.88961 1.87696 1.95177 1.91425 1.95552 1.87950 1.88601 1.87355 3.17335 3.11693 3.20209 3.10676 0.00166 3.13162 -3.13015 -0.00019 3.12824 -0.01951 -0.02307 3.11236 0.02511 -3.09590 -3.12797 0.03420 3.13783 -0.02809 -0.02345 3.09381 3.09494 -0.02657 -0.02585 3.13582 0.02026 -3.11468 -3.11576 0.03249 -0.02105 3.13108 3.11465 -0.01640 0.06789 -3.11454 -3.04952 0.05123 0.00562 3.14023 3.12321 -0.02536 -3.11599 0.02957 0.00505 -3.13257 -3.12311 0.01727 0.02242 -3.12038 -0.06518 3.11973 3.07520 -0.02308 1.98756 -0.04625 -2.24707 -1.19738 3.05199 0.85117 1.28377 3.10806 -0.76739 -2.94205 -1.11775 1.28998 -0.84814 0.97616 -2.89929 0.87821 2.96930 -1.23940 -1.15015 0.94094 3.01542 3.02876 -1.16334 0.91115 -0.95668 -3.04166 1.16093 1.10491 -0.98006 -3.06067 -3.07242 1.12580 -0.95481 1.10666 -3.09268 -1.01390 -1.02037 1.06348 -3.14092 -3.11721 -1.03336 1.04542 3.12954 -0.02831 1.55252 -0.00541 3.11992 -1.58243 0.02405 -0.02892 1.58416 3.10514 -1.87434 -1.92731 -0.31423 1.20675 2.08747 2.03451 -2.63560 -1.11462 -3.12758 0.01269 0.00294 -3.13997 3.13515 -0.00721 0.00391 -3.13845 0.01037 -3.13472 -3.13167 0.00643 -0.00313 3.13840 3.13891 -0.00275 -0.00338 3.13828 3.13951 -0.00202 -0.01054 3.13458 3.13197 -0.00610 0.01800 0.07165 -1.54099 -3.06238 -3.12448 -3.07083 1.59972 0.07832 -0.00004 0.00020 0.00023 0.00001 0.00009 0.00005 -0.00003 0.00016 0.00023 -0.00005 -0.00000 0.00011 0.00001 0.00001 0.00010 -0.00004 0.00010 0.00014 0.00011 0.00008 0.00011 0.00012 0.00028 -0.00039 0.00015 -0.00002 0.00009 -0.00001 -0.00003 -0.00000 -0.00001 -0.00007 0.00001 -0.00000 -0.00000 0.00000 0.00006 -0.00029 0.00007 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00006 0.00012 -0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00006 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00000 -0.00004 -0.00003 0.00007 0.00006 -0.00019 0.00013 0.00012 -0.00006 -0.00008 -0.00001 0.00002 0.00001 0.00005 -0.00011 0.00006 -0.00019 0.00023 0.00003 -0.00038 0.00026 0.00001 0.00006 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00011 0.00007 -0.00004 -0.00005 -0.00004 -0.00013 0.00005 0.00018 -0.00008 -0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00011 0.00000 0.00004 0.00004 -0.00024 0.00013 0.00013 -0.00012 -0.00001 0.00005 -0.00009 -0.00002 -0.00001 -0.00000 0.00006 0.00007 -0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00009 0.00003 0.00011 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00012 -0.00012 -0.00011 -0.00011 -0.00005 -0.00002 -0.00013 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0.04031 0.01375 -3.07756 0.01212 3.13883 -3.12314 0.00357 0.00195 -3.13574 3.13721 -0.00047 -0.00758 3.13012 -3.13504 0.00265 -0.01954 3.13703 3.06237 -0.06424 -0.00889 0.09490 -1.54179 -3.05214 -3.09269 -2.98890 1.65760 0.14725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000086 0.300114 0.048712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.533752e-04 Grimme-D3 -0.0597057890 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.082816 0.000000 2.468422 2.138342 0.000000 2.134188 1.372220 1.086435 0.000000 3.407902 2.422752 2.166460 1.418721 0.000000 2.168763 1.417982 3.407512 2.416764 2.800951 0.000000 3.864391 2.781829 3.423191 2.436883 1.426714 2.381339 0.000000 4.623028 3.735946 2.733476 2.493968 1.416604 4.215705 2.449471 0.000000 5.818162 4.843273 4.102906 3.739595 2.422395 5.016333 2.800176 1.378762 0.000000 4.799495 4.090325 2.515350 2.726664 2.160728 4.860517 3.429476 1.086226 2.151084 0.000000 6.748855 5.820082 4.815143 4.629222 3.409858 6.081651 3.885753 2.141169 1.085789 2.485200 0.000000 6.084821 5.021910 4.872170 4.221100 2.803987 4.787420 2.408320 2.422882 1.414278 3.415938 2.166018 0.000000 7.150643 6.081271 5.939261 5.305588 3.888568 5.752313 3.396813 3.393975 2.158234 4.299022 2.472427 1.085148 0.000000 5.286254 4.203898 4.634687 3.750146 2.475891 3.666812 1.422311 2.838958 2.445869 3.925063 3.417810 1.386275 2.139957 0.000000 7.414899 6.408248 7.182828 6.257662 5.148587 5.506952 3.974014 5.483711 4.832018 6.514104 5.511886 3.569336 3.449743 2.963781 0.000000 3.368941 2.395268 3.864277 2.777841 2.428226 1.348254 1.377699 3.709452 4.176605 4.583485 5.261879 3.663984 4.547245 2.416898 4.255516 0.000000 6.353522 5.325233 6.251819 5.256051 4.175130 4.342747 2.829755 4.703794 4.196470 5.789577 5.042652 2.876915 3.018336 1.865783 1.894853 3.011265 0.000000 2.808994 2.561508 4.693387 3.796090 4.267499 1.470272 3.679234 5.679648 6.417774 6.325147 7.494213 6.035997 6.919887 4.787803 6.126298 2.379274 4.988210 0.000000 5.137508 5.232827 7.360239 6.543265 7.047745 4.259024 6.320430 8.453987 9.108427 9.113178 10.191631 8.552594 9.314184 7.213188 7.861999 4.949033 6.859538 2.789941 0.000000 2.753814 3.044420 5.094846 4.413078 5.217827 2.524679 4.894897 6.621642 7.521403 7.107366 8.574117 7.292317 8.223450 6.105419 7.492063 3.691228 6.392504 1.404581 2.414915 0.000000 4.204694 3.797686 5.860977 4.865909 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4.562470 5.097750 7.019561 6.465402 7.357199 4.673020 7.030735 8.752551 9.671862 9.184412 10.722411 9.416780 10.320515 8.193267 9.320582 5.780346 8.277308 3.407990 2.160454 2.152418 3.925884 3.411855 1.086036 2.463210 4.298361 0.000000 5.127131 4.318691 5.964414 4.878208 4.397867 2.963408 3.057379 5.498569 5.575185 6.484344 6.606485 4.595534 5.122897 3.222486 3.604922 2.101965 2.402144 2.967131 4.466300 4.323009 2.097652 3.180013 4.925519 5.130124 3.341535 6.010099 0.000000 5.313912 4.550683 6.130064 5.087397 4.648009 3.314998 3.414816 5.718407 5.821112 6.667579 6.832113 4.894494 5.422463 3.586102 3.213800 2.590750 2.857684 3.332774 4.746295 4.584733 2.609548 3.555286 5.170720 5.344510 3.708967 6.215130 1.535791 0.000000 6.818016 6.098146 7.812954 6.727497 6.216406 4.700748 4.834961 7.236206 7.132880 8.257592 8.100008 5.973532 6.250539 4.691545 3.979236 3.954524 3.237358 4.315624 4.771717 5.481535 3.017424 3.375965 5.667349 6.448052 2.917031 6.721261 1.854830 2.348224 0.000000 7.902277 7.222927 8.967236 7.882571 7.365499 5.816535 5.974797 8.355119 8.182054 9.387902 9.115427 6.963520 7.131306 5.736661 4.601270 5.112592 4.130587 5.302372 5.270521 6.357716 3.927401 3.939971 6.344370 7.373488 3.192063 7.348100 3.014941 3.296978 1.160711 0.000000 8.891005 7.929787 8.996369 7.993870 6.949839 6.791556 5.618689 7.387151 6.681875 8.456913 7.329608 5.299416 4.980469 4.620718 2.194460 5.576395 2.892198 7.049941 8.161176 8.394477 6.084241 6.775574 8.883170 9.185484 6.394010 9.959634 4.139036 4.050608 3.510849 3.598432 0.000000 7.456675 6.431082 7.233562 6.286267 5.135121 5.482086 3.907464 5.446766 4.706375 6.508119 5.370681 3.344876 3.102277 2.789047 2.810327 4.184884 1.532922 6.077491 7.772276 7.458108 5.450921 6.466819 8.206375 8.085444 6.404174 9.273705 3.442400 4.220121 3.851329 4.524671 2.954278 0.000000 9.157393 8.227100 9.183114 8.241208 7.235330 7.196151 6.031881 7.617139 6.954452 8.623793 7.554166 5.704897 5.433596 5.121054 2.173372 6.058100 3.755518 7.508047 8.678458 8.800181 6.663143 7.367936 9.322781 9.528907 7.057207 10.365553 4.886082 4.218557 4.438994 4.539151 1.771455 4.297719 0.000000 6.151047 6.302390 8.421888 7.622704 8.132862 5.346180 7.378751 9.537368 10.170776 10.200006 11.254320 9.573308 10.299896 8.220068 8.687244 6.003260 7.738273 3.877281 1.087350 3.399981 3.426206 2.158100 2.156488 4.289136 2.466198 2.488066 5.337364 5.584556 5.345387 5.641916 8.796098 8.586440 9.321629 0.000000 8.949798 7.882973 8.323301 7.489997 6.174556 7.097156 5.156777 6.095342 5.026771 7.082444 5.364973 3.729963 2.989860 3.788823 2.187837 5.758222 2.915532 7.848189 9.646661 9.248248 7.280499 8.319321 10.062223 9.813099 8.216365 11.134310 5.203170 5.238246 5.431797 5.897032 2.654627 2.650753 3.125560 10.464092 0.000000 9.258195 8.232885 8.631429 7.843397 6.604366 7.504117 5.681606 6.528489 5.568607 7.447164 5.881370 4.453272 3.890304 4.484417 2.171010 6.251014 3.788820 8.241099 10.010251 9.593830 7.716452 8.725891 10.400940 10.130996 8.636588 11.448207 5.768658 5.309926 5.964478 6.374380 3.068168 4.113864 2.428592 10.815758 1.776157 0.000000 8.439823 7.389867 7.804633 6.989185 5.713573 6.657657 4.745189 5.669666 4.701655 6.638594 5.101357 3.481642 2.936027 3.475237 1.539038 5.362171 2.811825 7.448447 9.329368 8.824701 6.965537 8.044333 9.677079 9.348939 8.013191 10.732382 4.968246 4.723258 5.351757 5.896777 2.795516 3.119419 2.711190 10.174694 1.094114 1.097399 0.000000 8.346280 7.402763 8.449879 7.466002 6.470816 6.314009 5.185867 6.945942 6.336252 7.990604 7.024558 5.030280 4.844685 4.295805 1.540765 5.142642 2.760882 6.615908 7.844102 7.942296 5.745696 6.501658 8.482743 8.690115 6.219807 9.545606 3.875364 3.417617 3.495230 3.742269 1.095467 3.346659 1.097063 8.523018 2.811371 2.691633 2.509448 0.000000 6.834194 5.898522 6.604616 5.749245 4.800985 5.151075 3.835280 5.200981 4.804450 6.130892 5.523178 3.847252 4.018391 3.225406 1.535871 4.096258 2.847735 5.822606 7.670343 7.086463 5.462852 6.522896 7.917554 7.586228 6.638609 8.918100 3.884433 2.972198 4.540259 5.244456 3.483870 4.123397 2.791577 8.530046 3.478930 2.809928 2.518662 2.517787 0.000000 8.120534 7.063428 7.194079 6.479279 5.149121 6.525941 4.405863 4.888380 3.837327 5.789657 4.125579 2.783659 2.206964 3.140095 2.194759 5.266962 3.112668 7.498385 9.626732 8.847056 7.217764 8.408350 9.822739 9.254043 8.508795 10.851208 5.306583 5.086505 6.008780 6.688742 3.829492 3.497235 3.697157 10.539027 1.774340 1.764231 1.093977 3.477009 2.724385 0.000000 6.366841 5.412512 5.812123 5.051541 4.047561 4.902605 3.329822 4.286681 3.923482 5.157289 4.612305 3.183979 3.492492 2.793041 2.192826 3.890526 3.087166 5.811279 7.960965 7.041803 5.708339 6.898676 8.024580 7.397795 7.165426 8.991571 4.237447 3.469861 5.244067 6.075890 4.349795 4.364186 3.787811 8.895490 3.755238 3.185896 2.771959 3.487135 1.094969 2.525113 0.000000 7.746800 6.852584 7.478284 6.682726 5.760476 6.148644 4.890722 6.053547 5.598363 6.919422 6.196622 4.706089 4.741489 4.256503 2.167627 5.157496 3.821166 6.761573 8.461244 7.973391 6.367728 7.331851 8.747452 8.470370 7.379395 9.724221 4.857595 3.801207 5.273442 5.816958 3.771833 4.954713 2.566411 9.267773 3.790010 2.603443 2.760430 2.744458 1.097492 3.036687 1.770218 0.000000 6.255142 5.400712 6.396459 5.489894 4.764684 4.545251 3.743799 5.437542 5.291873 6.352975 6.133784 4.398730 4.756479 3.491855 2.195907 3.650754 3.043396 5.025971 6.715724 6.232754 4.629672 5.615311 6.983924 6.783254 5.756237 7.969494 3.316537 2.107799 3.976680 4.710721 3.780788 4.474693 3.177556 7.553103 4.345557 3.809081 3.489511 2.784993 1.095519 3.754419 1.772819 1.766806 0.000000 7.938450 7.072723 8.350084 7.329693 6.504259 5.888077 5.177561 7.182945 6.766619 8.221070 7.564504 5.513305 5.514334 4.552660 2.194788 4.853574 3.004693 5.978299 6.947911 7.240680 5.003882 5.623638 7.661266 8.051883 5.289975 8.708149 3.352052 2.724173 2.736629 2.934958 1.774537 3.808883 1.767676 7.573215 3.831276 3.695047 3.477896 1.094284 2.739758 4.342058 3.769354 3.041753 2.555956 0.000000 C20H19IrNO2P 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 0 509.4102609999999 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/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:44nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHH/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:2.4618,3.8215,.5664;1.5329,3.3012,.3693;.3412,5.0761,.4177;.3533,3.9976,.2873;-.8641,3.321,.0172;1.5412,1.8954,.1839;-.819,1.9028,-.1324;-2.1049,3.9876,-.1331;-3.2406,3.2727,-.4495;-2.1369,5.0667,-.0133;-4.1874,3.7857,-.5882;-3.183,1.8667,-.591;-4.0877,1.33,-.8575;-2.004,1.163,-.3996;-2.8517,-1.336,.9495;.3857,1.24,-.0465;-1.8704,-.6928,-.5383;2.743,1.049,.2134;4.9471,-.6614,.2192;4.0342,1.5662,.4089;2.5287,-.3466,.0168;3.6597,-1.1783,.032;5.1349,.7106,.4096;4.1925,2.6297,.5598;3.5395,-2.2501,-.1076;6.133,1.1124,.5578;.5102,-.8477,-.2566;.3287,-.9957,1.2613;.6647,-2.6948,-.3243;.7855,-3.8492,-.3257;-2.752,-3.3667,.1235;-2.531,-1.1681,-1.8374;-3.1616,-3.2918,1.8453;5.8045,-1.3302,.2168;-4.6452,-1.5511,-.285;-4.9336,-1.6756,1.4632;-4.3575,-1.1496,.6913;-2.5409,-2.841,1.0611;-2.4496,-.6229,2.249;-4.6494,-.0961,.7305;-2.6796,.4471,2.2142;-3.0011,-1.0552,3.0937;-1.3814,-.7338,2.4653;-1.4942,-3.019,1.3259;/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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4 0.2524826 0.1816877 0.1162257 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= 505 505 505 505 505 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1424.76331536170 -1424.76331536 1 1.347938996764e+03 -8.452606479142e+03 3.104748305776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179331487 LenY= 17179072915 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13806 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= 760000000 NMat= 132 IRICut= 330 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.70D-14 1.00D-09 XBig12= 7.09D+02 1.24D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.70D-14 1.00D-09 XBig12= 9.82D+01 1.95D+00. 132 vectors produced by pass 2 Test12= 3.70D-14 1.00D-09 XBig12= 1.82D+00 1.04D-01. 132 vectors produced by pass 3 Test12= 3.70D-14 1.00D-09 XBig12= 1.22D-02 7.82D-03. 132 vectors produced by pass 4 Test12= 3.70D-14 1.00D-09 XBig12= 3.47D-05 4.76D-04. 116 vectors produced by pass 5 Test12= 3.70D-14 1.00D-09 XBig12= 5.38D-08 1.80D-05. 33 vectors produced by pass 6 Test12= 3.70D-14 1.00D-09 XBig12= 5.54D-11 5.86D-07. 3 vectors produced by pass 7 Test12= 3.70D-14 1.00D-09 XBig12= 5.28D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 812 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 435.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 610.141 -32.170 489.554 36.513 19.446 207.343 686.302 -34.206 585.503 58.273 31.909 266.388 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT15839S 2025-07-29T14:41:30.000 -77.09866 -19.21852 -19.06345 -14.38435 -10.30142 -10.25356 -10.24444 -10.21570 -10.21128 -10.20419 -10.19857 -10.19820 -10.19444 -10.19270 -10.18940 -10.18873 -10.18507 -10.18312 -10.18182 -10.17789 -10.17593 -10.16197 -10.16035 -10.15844 -6.56910 -4.73185 -4.73052 -4.72918 -3.71631 -2.06525 -2.04647 -2.04297 -1.12049 -0.97723 -0.91512 -0.86552 -0.84606 -0.82153 -0.79540 -0.78271 -0.75094 -0.73651 -0.73038 -0.67488 -0.67303 -0.65740 -0.65000 -0.63043 -0.59303 -0.58597 -0.58019 -0.57390 -0.53837 -0.52552 -0.52148 -0.49841 -0.48650 -0.48049 -0.46294 -0.45314 -0.45209 -0.44986 -0.44413 -0.43991 -0.43701 -0.43086 -0.42712 -0.42260 -0.41837 -0.40871 -0.40185 -0.39003 -0.38479 -0.38138 -0.37491 -0.37061 -0.36183 -0.35563 -0.35147 -0.35133 -0.34675 -0.34015 -0.33213 -0.32905 -0.31850 -0.31593 -0.31481 -0.28897 -0.28445 -0.27837 -0.27573 -0.27419 -0.24549 -0.23854 -0.23101 -0.22104 -0.19770 -0.08912 -0.05797 -0.03880 -0.00111 0.00351 0.00678 0.00826 0.01685 0.01964 0.02501 0.04944 0.05284 0.06744 0.08227 0.09681 0.09936 0.10306 0.10798 0.12018 0.12186 0.12493 0.13231 0.13940 0.14822 0.15119 0.15498 0.15839 0.16645 0.16949 0.17582 0.17851 0.18171 0.18830 0.19560 0.19698 0.20765 0.21111 0.21799 0.22355 0.22630 0.23010 0.23202 0.23721 0.24354 0.24539 0.24908 0.25258 0.26515 0.27057 0.27616 0.29363 0.29597 0.29949 0.30821 0.30979 0.32905 0.34379 0.35787 0.37226 0.37992 0.38614 0.39751 0.42865 0.43965 0.45773 0.47103 0.47793 0.48172 0.49877 0.50699 0.51121 0.51870 0.53030 0.53750 0.54248 0.54576 0.55360 0.56103 0.56383 0.56762 0.57781 0.58030 0.58345 0.58934 0.59451 0.59733 0.60104 0.61005 0.61205 0.61475 0.62179 0.62676 0.63643 0.64138 0.64884 0.65118 0.66142 0.66221 0.66991 0.67422 0.68412 0.69392 0.69706 0.70914 0.71173 0.71413 0.73071 0.73763 0.74599 0.75459 0.76716 0.77837 0.78552 0.79359 0.80079 0.81168 0.81402 0.82242 0.82828 0.83171 0.83464 0.84653 0.85006 0.85101 0.86473 0.86613 0.86863 0.87296 0.87686 0.88513 0.88524 0.89046 0.89430 0.90507 0.91116 0.91662 0.91947 0.92995 0.93685 0.94260 0.95416 0.95704 0.96114 0.96526 0.97843 0.98545 0.99460 0.99938 1.00809 1.01822 1.02401 1.02582 1.03728 1.04767 1.05104 1.05693 1.06483 1.07007 1.07512 1.08113 1.10519 1.11753 1.13689 1.14444 1.15508 1.15940 1.17797 1.20157 1.20867 1.20996 1.23159 1.23312 1.24666 1.26219 1.26507 1.27465 1.28617 1.29779 1.31272 1.32323 1.32528 1.33064 1.35164 1.35337 1.35955 1.36796 1.36971 1.37589 1.40359 1.41263 1.41491 1.41731 1.42575 1.43113 1.43993 1.46949 1.47393 1.48124 1.49905 1.50201 1.52019 1.54284 1.55067 1.55914 1.57611 1.58803 1.59296 1.60686 1.61988 1.66138 1.68021 1.68524 1.69541 1.73769 1.74668 1.75668 1.76272 1.77227 1.77465 1.78498 1.80058 1.80851 1.81538 1.82324 1.83454 1.84484 1.85270 1.85806 1.86045 1.87048 1.87585 1.87994 1.88762 1.89351 1.89906 1.90763 1.91360 1.91862 1.92873 1.93491 1.94306 1.94479 1.95158 1.96112 1.96430 1.96810 1.97215 1.98041 1.98303 1.99008 1.99837 2.00187 2.00624 2.01431 2.01619 2.02259 2.03676 2.05583 2.06402 2.07694 2.07918 2.08901 2.09314 2.09842 2.10818 2.11115 2.12330 2.12805 2.13287 2.13729 2.14425 2.15893 2.16308 2.18320 2.20060 2.20927 2.22007 2.23515 2.24996 2.25502 2.27118 2.28615 2.28927 2.30761 2.31301 2.31874 2.33840 2.34988 2.35655 2.36347 2.39015 2.39335 2.39503 2.39738 2.40470 2.42280 2.42588 2.43465 2.44361 2.44788 2.47072 2.47602 2.49585 2.51189 2.52302 2.53363 2.54640 2.55411 2.56060 2.56542 2.57257 2.57648 2.57849 2.58251 2.61175 2.61411 2.62470 2.64574 2.64751 2.65936 2.66084 2.66751 2.67252 2.67604 2.69344 2.69644 2.71932 2.73296 2.73372 2.75069 2.75330 2.76407 2.76700 2.79701 2.81955 2.83264 2.86276 2.87990 2.88267 2.89139 2.89775 2.92295 2.94000 2.94713 2.96740 2.97184 2.99543 3.02202 3.03941 3.05901 3.09023 3.11045 3.16463 3.18089 3.19680 3.20487 3.21365 3.23981 3.25331 3.26340 3.26657 3.27113 3.30357 3.32615 3.34855 3.36710 3.40270 3.44317 3.44882 3.45550 3.45945 3.49224 3.52990 3.53099 3.72009 3.80495 3.86373 46.83102 47.07501 47.23188 138.34745 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 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 0.143797 -0.137632 0.145007 -0.095753 0.109431 0.302826 0.265648 -0.147068 -0.096053 0.129063 0.124886 -0.131671 0.132386 -0.166923 -0.131155 -0.640768 0.981816 0.040548 -0.084888 -0.121933 -0.097489 -0.181805 -0.129935 0.116353 0.114948 0.111466 -0.246950 0.110959 0.382280 -0.307152 0.123929 -0.652489 0.104634 0.110253 0.117832 0.097972 -0.315831 -0.338741 -0.337531 0.103491 0.114064 0.106437 0.136472 0.135269 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 0.006165 0.049254 0.109431 0.302826 0.265648 -0.018005 0.028833 0.000715 -0.166923 -0.131155 -0.640768 0.981816 0.040548 0.025365 -0.005581 -0.097489 -0.066856 -0.018469 -0.135991 0.382280 -0.307152 -0.652489 0.003464 0.025092 0.019441 0.00000 1.26341589e+00 3.61270528e+00 1.57460982e+00 6.10141403e+02 -3.21701131e+01 4.89553638e+02 3.65129069e+01 1.94458475e+01 2.07343123e+02 -50.6272 -16.0492 -5.1211 -0.0014 0.0004 0.0008 24.1887 31.0223 44.7792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7994 27.5316 43.8673 46.6890 82.6478 91.0021 103.0556 130.2043 146.2598 173.2912 186.8148 198.6927 212.0116 215.3241 231.4574 237.8459 265.5548 271.7552 277.2332 281.6214 308.4328 322.3769 328.9654 339.0534 392.5985 397.9839 413.2504 430.4389 447.2118 470.7867 490.7656 496.2288 518.3465 523.4046 533.1562 559.9960 565.9255 571.9111 578.0875 598.0801 605.5475 623.3403 660.9834 709.2726 711.2518 719.5572 738.4441 780.4791 789.0703 816.0686 826.0368 857.7469 860.7988 871.4450 879.2861 886.0880 949.0080 951.6763 955.2634 955.9304 972.6460 997.7490 1001.5379 1005.5995 1008.4249 1035.7328 1039.9176 1042.0877 1057.1673 1083.7285 1101.8019 1104.1612 1150.7930 1179.7341 1183.7527 1192.3626 1219.3086 1224.3410 1236.9671 1250.8990 1254.5669 1286.1541 1311.5559 1324.7733 1353.4151 1364.7943 1403.2536 1406.0684 1407.1595 1429.6623 1447.5315 1462.8934 1481.7489 1484.7565 1485.8576 1486.9411 1495.4120 1503.1925 1505.8174 1519.5510 1549.2621 1591.8627 1606.4887 1626.9883 1642.3755 1649.7285 2048.6042 2454.2534 3028.4828 3032.1489 3037.5589 3092.1210 3099.1184 3103.2558 3112.3950 3123.4406 3131.0210 3169.0122 3184.8464 3193.0850 3194.1256 3200.5948 3206.4507 3208.2992 3217.1897 3238.4096 6.1795 2.8458 6.4496 4.9011 4.4496 12.9165 4.4070 4.8711 8.5083 6.2210 4.7365 5.0680 2.8657 2.6166 1.9010 4.6903 3.4706 3.5430 1.5124 2.0066 1.6933 3.9289 5.1529 2.6150 3.0723 2.8890 3.3258 3.6096 3.6815 4.9276 3.9890 7.8745 4.7023 4.6025 9.8172 5.8793 3.7659 2.5508 4.6293 3.5827 4.5138 1.9739 6.4748 4.9871 5.4846 6.2032 1.9760 1.7226 1.5110 2.7882 3.7678 1.1977 1.7103 7.1407 6.1390 1.3780 1.3488 1.7560 1.6267 1.4175 1.2017 1.3512 1.3271 1.5050 3.9415 1.3783 1.3849 6.9453 3.7318 2.3213 14.8982 2.1512 1.6485 1.4380 1.2176 1.1267 2.1610 2.5001 2.6664 1.8001 2.2909 1.6125 3.5761 3.1085 3.6074 4.4525 1.2453 1.2455 7.3270 1.2164 2.5826 1.9677 2.4165 2.6214 1.0552 1.0698 1.0486 1.0476 1.0555 1.0526 3.7253 5.2674 5.8082 5.2936 6.1636 5.8680 13.2675 1.0131 1.0372 1.0388 1.0395 1.0996 1.0993 1.0960 1.1020 1.1016 1.1028 1.0871 1.0897 1.0914 1.0877 1.0915 1.0921 1.0972 1.0959 1.0939 0.0006 0.0013 0.0073 0.0063 0.0179 0.0630 0.0276 0.0487 0.1072 0.1101 0.0974 0.1179 0.0759 0.0715 0.0600 0.1563 0.1442 0.1542 0.0685 0.0938 0.0949 0.2406 0.3285 0.1771 0.2790 0.2696 0.3346 0.3940 0.4338 0.6435 0.5661 1.1424 0.7444 0.7429 1.6442 1.0863 0.7106 0.4916 0.9115 0.7551 0.9752 0.4519 1.6667 1.4782 1.6347 1.8923 0.6349 0.6182 0.5543 1.0940 1.5147 0.5192 0.7467 3.1950 2.7965 0.6375 0.7157 0.9370 0.8746 0.7632 0.6698 0.7925 0.7843 0.8967 2.3616 0.8711 0.8824 4.4438 2.4573 1.6063 10.6559 1.5452 1.2863 1.1792 1.0053 0.9438 1.8930 2.2081 2.4038 1.6595 2.1244 1.5715 3.6244 3.2142 3.8932 4.8864 1.4447 1.4507 8.5480 1.4648 3.1883 2.4811 3.1259 3.4048 1.3726 1.3936 1.3816 1.3947 1.4102 1.4319 5.2681 7.8642 8.8318 8.2561 9.7956 9.4094 32.8061 3.5952 5.6051 5.6269 5.6508 6.1944 6.2206 6.2186 6.2897 6.3320 6.3699 6.4325 6.5124 6.5560 6.5386 6.5877 6.6154 6.6541 6.6829 6.7594 0.2450 0.0831 0.5496 0.3911 1.8351 0.3202 2.7866 0.1877 4.8405 14.1289 10.8513 9.5307 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