Gaussian 16 GINC-BORG004 MSIDRO Title ES64L-G16RevB.01 31-Jul-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 132 132 C1[X(C20H21IrNO2P)] C1[X(C20H21IrNO2P)] RB3LYP Gen FTS #p opt=(TS,CalcFC,NoEigenTest,MaxStep=1) freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 509.4102609999999 0 1 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45/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;1.1,2.1;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HOHHHHCCCHHHHHH0H/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;;s32;/rC:2.8493,3.6618,.2465;1.8653,3.2163,.1719;.832,5.0862,.2532;.7453,4.0061,.1759;-.5452,3.4219,.0817;1.7405,1.8046,.082;-.6285,2.0024,-.0185;-1.7384,4.185,.0833;-2.9634,3.5627,-.0237;-1.6661,5.2654,.1685;-3.8779,4.1474,-.0248;-3.0382,2.1564,-.142;-4.0143,1.6949,-.2426;-1.8999,1.3659,-.1364;-3.2587,-1.2861,.4689;.5193,1.2422,-.0095;-1.8429,-.4546,-.4324;2.8616,.8615,.0917;4.9112,-1.0283,.0996;4.2046,1.2783,.1361;2.5207,-.5218,.0468;3.5774,-1.4458,.0568;5.2271,.3349,.1401;4.457,2.3341,.1632;3.3603,-2.5106,.0276;6.2634,.6577,.1745;.4631,-.8604,-.0591;.4946,-.7981,1.5074;.4936,-2.7197,.0484;.5494,-3.8729,.1505;-2.6074,-3.2216,-.3554;-2.0018,-.6884,-2.0071;-3.6985,-3.3314,1.0345;5.7087,-1.7674,.1053;-4.4359,-1.6124,-1.3443;-5.3503,-1.7485,.1707;-4.5608,-1.1878,-.3445;-2.8584,-2.7694,.6101;-3.4261,-.6711,1.8697;-4.9081,-.157,-.4563;-3.79,.3591,1.8296;-4.1531,-1.2632,2.4382;-2.4829,-.6792,2.4286;-2.0028,-2.8858,1.2814;.3161,-.9276,-2.2109;-.7004,-.8364,-2.2244;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;45/E:(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,25.4; /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/68171/Gau-2553987.inp" -scrdir="/tmp/jobs/msidro/68171/" nprocshared=32 mem=128GB #p opt=(TS,CalcFC,NoEigenTest,MaxStep=1) freq=NoRaman B3LYP gen pseudo 1/5=1,8=1,10=4,11=1,18=20,26=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=2,72=9,74=-5,124=31,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=1,10=4,11=1,18=20,26=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 1/5=1,8=1,11=1,18=20,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 32 33 35 36 37 38 39 39 39 45 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 30 38 46 38 37 37 40 44 41 42 43 46 1.0827 1.3705 1.4201 1.0863 1.4197 1.4255 1.4164 1.3476 1.4651 1.4267 1.3767 1.3782 1.0861 1.0855 1.4132 1.0844 1.3859 1.8453 1.873 1.5385 1.5428 1.539 2.104 2.371 1.5999 1.4069 1.4253 1.3984 1.3999 1.0873 1.3913 1.0859 1.4037 2.088 1.0871 1.086 1.5681 1.8627 1.159 1.0953 1.3278 1.0962 1.0933 1.0969 1.0935 1.0938 1.0933 1.0965 1.0963 1.0206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 17 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 32 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 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3628 119.5523 120.0823 120.5276 120.3646 119.1077 117.8797 122.9525 119.1678 119.922 124.9116 115.164 120.1442 120.0432 119.8116 120.3577 118.6791 120.9631 120.3777 120.1918 119.4292 118.6142 121.5896 119.7959 118.5392 115.2079 125.9775 110.9102 105.9455 110.0466 109.2342 111.3255 109.2198 121.7041 116.2872 121.9641 109.7241 99.9975 107.3966 125.6916 109.4923 103.0927 122.6763 116.2012 121.1218 120.4553 119.7862 119.7581 120.0492 120.716 119.2343 117.2926 113.2466 129.4516 121.4497 118.928 119.622 119.6301 120.382 119.9879 81.8747 79.0713 86.3429 159.8308 99.7876 101.2937 85.5888 98.2109 88.949 94.592 111.2227 109.1572 112.5284 108.2543 107.9912 107.5337 112.0725 109.2334 111.1885 107.7756 108.5323 107.8938 112.298 109.1576 111.5599 107.8898 108.1749 107.5868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 A91 A92 A93 A94 16 27 32 16 27 32 27 29 46 27 29 46 29 30 45 29 30 45 17 19 3 17 19 3 -1 -1 -1 -2 -2 -2 183.1684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1116 174.8198 184.2779 178.2227 171.0765 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 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 14 15 27 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 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 32 32 32 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 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 16 17 28 29 0.0376 -179.8348 179.4581 -0.4143 179.9222 0.516 0.497 -178.9092 -0.1214 179.8798 -179.9956 0.0056 -179.0353 0.5931 0.9636 -179.4081 179.3829 -0.5177 -0.6159 179.4835 -0.0169 -177.6342 179.4451 1.8278 -2.7934 177.5078 177.7753 -1.9236 -0.401 173.9343 179.9698 -5.6949 -0.5305 176.9513 179.0992 -3.4191 -179.8565 -0.2874 0.0418 179.6109 -178.9131 0.8773 0.6601 -179.5496 -0.5185 -174.1826 179.2694 5.6052 143.9013 10.0695 -97.1646 -42.2498 -176.0816 76.6842 81.8381 -159.174 -35.7969 -159.7419 -40.754 82.623 -41.7918 77.1961 -159.4268 56.2995 175.6815 -65.0189 -60.11 59.2719 178.5715 179.1932 -61.4248 57.8748 -54.508 -173.8738 67.1624 65.0181 -54.3477 -173.3115 -173.0076 67.6265 -51.3372 68.7889 -171.6108 -52.8473 -54.5988 65.0015 -176.235 -175.304 -55.7037 63.0598 -174.3288 -0.9753 85.2317 8.0607 -178.5858 -92.3788 -8.4418 -27.6861 76.3938 167.2803 -131.7116 -150.9559 -46.8759 44.0105 102.2105 82.9661 -172.9539 -82.0674 98.6168 -142.3003 -6.4326 -179.8534 -0.1114 -0.169 179.5729 -179.9229 1.076 0.3732 -178.6279 0.2942 -179.8966 -179.94 -0.1308 -0.0721 179.9287 -179.838 0.1628 0.0122 -179.9885 -179.7336 0.2657 -0.4349 179.7572 178.3765 -1.4314 -0.0974 19.312 -87.2164 -175.5135 -178.9478 -159.5384 93.9332 5.6362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 148 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02252 0.00237 0.00315 0.00392 0.00520 0.00643 0.00879 0.00979 0.01217 0.01270 0.01422 0.01653 0.01705 0.01743 0.01837 0.01976 0.02046 0.02117 0.02181 0.02208 0.02266 0.02384 0.02401 0.02482 0.02624 0.02632 0.02688 0.02779 0.02856 0.02953 0.03089 0.03592 0.03758 0.04125 0.04228 0.04272 0.04479 0.04603 0.04652 0.04673 0.04775 0.04819 0.05049 0.05516 0.06808 0.07927 0.08753 0.09861 0.11020 0.11181 0.11445 0.11517 0.11982 0.12049 0.12083 0.12181 0.12293 0.12393 0.12453 0.12676 0.12738 0.13018 0.13352 0.13616 0.14102 0.14464 0.14684 0.14869 0.15554 0.15626 0.16069 0.16463 0.16808 0.16967 0.17292 0.17943 0.18365 0.18698 0.18875 0.19021 0.19130 0.19461 0.19719 0.20220 0.20880 0.21520 0.23530 0.24312 0.25479 0.26206 0.26770 0.27431 0.27887 0.28173 0.28620 0.31017 0.31431 0.32326 0.33346 0.33361 0.33527 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D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.04583 2.58972 2.68327 2.05286 2.68288 2.69445 2.67585 2.54667 2.77017 2.69595 2.60394 2.60462 2.05263 2.05131 2.66993 2.04816 2.62025 3.49505 3.53777 2.91102 2.91623 2.90518 3.98457 4.51431 2.99761 2.65818 2.69396 2.64262 2.64434 2.05485 2.63001 2.05174 2.65220 3.94478 2.05442 2.05219 2.96799 3.50934 2.19095 2.06995 2.62940 2.07165 2.06632 2.07237 2.06635 2.06653 2.06626 2.07229 2.07161 1.78924 2.10126 2.08680 2.09505 2.10396 2.10101 2.07821 2.05879 2.14399 2.08040 2.09397 2.17851 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-0.00423 0.00131 3.13584 -3.12228 0.01635 0.01232 -3.13224 -0.01313 -3.05190 3.12546 0.08668 2.50889 0.18526 -1.69162 -0.73296 -3.05659 1.34972 1.40120 -2.82019 -0.66735 -2.82469 -0.76289 1.38995 -0.75919 1.30261 -2.82774 0.95609 3.04050 -1.16108 -1.06682 1.01759 3.09919 3.10685 -1.09193 0.98967 -0.94876 -3.03041 1.17366 1.12870 -0.95296 -3.03207 -3.02497 1.17656 -0.90255 1.18608 -3.00958 -0.93421 -0.96756 1.11997 -3.08784 -3.07173 -0.98420 1.09117 -3.05167 -0.03474 1.46151 0.16498 -3.10128 -1.60503 -0.16211 -0.51864 1.29916 2.89107 -2.30508 -2.66161 -0.84381 0.74810 1.78044 1.42391 -3.04148 -1.44956 1.76897 -2.42598 -0.06086 3.13136 -0.01149 -0.00306 3.13728 -3.13171 0.01125 0.00316 -3.13707 0.00103 -3.13711 3.13873 0.00059 -0.00082 3.13999 -3.13852 0.00230 0.00183 -3.13899 -3.13853 0.00384 -0.00215 3.13597 3.13783 -0.00724 0.01123 0.37077 -1.49484 -3.03621 -3.12880 -2.76926 1.64832 0.10695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001442 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.548038e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 32 33 35 36 37 38 39 39 39 45 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 30 38 46 38 37 37 40 44 41 42 43 46 1.0826 1.3704 1.4199 1.0863 1.4197 1.4258 1.416 1.3476 1.4659 1.4266 1.3779 1.3783 1.0862 1.0855 1.4129 1.0838 1.3866 1.8495 1.8721 1.5404 1.5432 1.5374 2.1085 2.3889 1.5863 1.4066 1.4256 1.3984 1.3993 1.0874 1.3917 1.0857 1.4035 2.0875 1.0872 1.086 1.5706 1.8571 1.1594 1.0954 1.3914 1.0963 1.0934 1.0966 1.0935 1.0936 1.0934 1.0966 1.0962 0.9468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 17 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 32 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 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3934 119.5647 120.0374 120.5481 120.3789 119.0726 117.9597 122.8418 119.1983 119.9759 124.8197 115.1955 120.2236 119.9152 119.8612 120.3045 118.6954 121.0 120.3459 120.1861 119.4668 118.4998 121.7098 119.7902 118.3688 115.5335 125.8591 110.6979 105.7603 110.4055 108.9595 111.3636 109.4841 121.7281 116.1766 121.9508 109.9074 99.5066 108.0818 125.303 109.3959 103.3636 122.7389 116.1942 121.0658 120.4406 119.7457 119.8133 120.1025 120.7038 119.1937 117.2991 113.3346 129.3662 121.4831 118.8995 119.6171 119.6087 120.3892 120.0021 81.7624 79.0351 85.4061 159.5211 100.5977 101.5293 84.9449 98.2377 89.066 92.6736 111.1234 109.2005 112.5647 108.3182 108.0173 107.4658 111.8851 109.2634 111.4388 107.7771 108.4455 107.8842 112.1372 109.3131 111.5077 107.8924 108.1747 107.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 A92 A93 16 27 32 16 27 27 29 46 27 29 29 30 45 29 30 17 19 3 17 19 -1 -1 -1 -2 -2 183.2917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0609 175.7282 185.0648 178.0482 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 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 14 15 27 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 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 32 32 32 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 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 16 17 28 0.0488 -179.7313 179.2778 -0.5023 179.9808 1.1193 0.7455 -178.116 -0.112 179.702 -179.8953 -0.0814 -179.4258 0.5068 0.7533 -179.3141 179.6062 -0.3092 -0.582 179.5026 -0.3488 -176.0593 178.6183 2.9077 -3.0534 176.561 178.0365 -2.3491 -0.0953 174.6237 179.9721 -5.309 -0.2776 175.185 179.6552 -4.8821 -179.8374 -0.242 0.076 179.6714 -178.8937 0.9344 0.7052 -179.4666 -0.7489 -174.8672 179.077 4.9587 143.7546 10.6108 -96.9188 -41.9804 -175.1242 77.3461 80.2673 -161.5894 -38.2524 -161.8596 -43.7164 79.6206 -43.5154 74.6278 -162.0352 54.7797 174.2072 -66.5263 -61.1205 58.3069 177.5734 178.0103 -62.5622 56.7043 -54.341 -173.6109 67.2638 64.689 -54.5809 -173.7062 -173.2971 67.433 -51.6923 67.9518 -172.4424 -53.5316 -55.4456 64.1602 -176.929 -176.0068 -56.4011 62.5098 -174.8443 -1.9969 83.7321 9.4556 -177.697 -91.968 -9.2878 -29.738 74.4303 165.6474 -132.0816 -152.5318 -48.3636 42.8536 102.0113 81.5611 -174.2706 -83.0535 101.3637 -138.9867 -3.4775 179.4215 -0.6503 -0.1746 179.7536 -179.4423 0.644 0.1791 -179.7346 0.059 -179.7404 179.8347 0.0353 -0.0483 179.9074 -179.8239 0.1319 0.1057 -179.8502 -179.8236 0.2205 -0.1216 179.6764 179.7759 -0.4261 0.6467 21.2697 -85.6401 -173.9587 -179.2542 -158.6312 94.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 2 4 5 6 7 8 9 12 14 15 18 19 20 21 22 23 29 37 38 39 1 3 10 11 13 24 25 26 28 31 33 34 35 36 40 41 42 43 44 45 46 16 30 32 17 6-31g(d,p) 27 sdd F 1 1.0 9.3800000000e-01 1.0000000000e+00 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 15 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 77 17 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.6522030 6.8261010 732.26920000 26.48472100 0.00000000 0.00000000 P - H 2 2 10.2798680 5.1399340 299.48947400 26.46623400 0.00000000 0.00000000 D - H 2 2 7.3498590 3.6749290 124.45759500 14.03599500 0.00000000 0.00000000 F - H 2 3.0340720 21.53103100 0.00000000 G - H 2 4.8088570 -21.60759700 0.00000000 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 46 46 46 1.00e+00 60 F Grimme-D3 -0.0625529999 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 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3.497393 2.795198 2.542015 2.515469 0.000000 8.666209 7.584059 7.783316 7.031395 5.647985 6.952053 4.801742 5.373600 4.185068 6.316404 4.406286 2.964074 2.034694 3.375190 2.204844 5.623524 3.090499 7.863810 9.894468 9.251856 7.472303 8.620908 10.179008 9.713591 8.638903 11.232429 5.454407 5.802304 6.035811 6.672177 3.829435 3.383265 3.703970 10.776333 1.769442 1.765818 1.093463 3.486125 2.798737 0.000000 7.561109 6.532344 6.787544 6.041009 4.793283 5.957401 4.013157 4.694253 3.823182 5.612056 4.257790 2.810724 2.536154 2.921746 2.196794 4.756451 3.088906 6.862974 8.930927 8.188080 6.580295 7.744531 9.130094 8.611394 7.864186 10.146867 4.776367 4.407098 5.506222 6.217016 4.355393 4.368344 3.782129 9.831463 3.788787 3.127232 2.781811 3.486256 1.093419 2.592515 0.000000 8.849559 7.852741 8.378089 7.558836 6.386611 7.064621 5.418784 6.431052 5.572367 7.367586 5.976765 4.455396 4.027126 4.339034 2.163600 5.860030 3.777112 7.703021 9.351192 9.036121 7.127534 8.080542 9.782198 9.611137 7.971634 10.822402 5.257715 4.783169 5.382238 5.783308 3.754411 4.964159 2.552689 10.126673 3.811158 2.616207 2.809338 2.711516 1.096610 3.168194 1.770562 0.000000 7.244052 6.294577 7.045206 6.166411 5.162835 5.458956 4.127581 5.515811 4.991635 6.476163 5.660493 3.934093 3.953467 3.386954 2.191117 4.353238 2.951282 6.037924 7.725573 7.334678 5.527755 6.517636 8.087178 7.907823 6.527409 9.110201 3.834459 3.111523 4.232485 4.841279 3.772039 4.454779 3.228980 8.538102 4.348358 3.809321 3.503223 2.794463 1.096249 3.803496 1.773439 1.770127 0.000000 8.259537 7.354130 8.566534 7.544926 6.624615 6.162089 5.279904 7.214758 6.680973 8.273129 7.424506 5.368296 5.250965 4.511885 2.193399 5.048162 2.978936 6.291731 7.274434 7.597345 5.277874 5.908045 8.024198 8.420105 5.524891 9.088867 3.472887 3.367924 2.754264 2.897830 1.775874 3.900954 1.770312 7.891224 3.801433 3.701028 3.475166 1.093562 2.708883 4.351160 3.752800 2.955061 2.539728 0.000000 5.880461 5.110034 6.627791 5.593143 5.071352 3.891982 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0.2534392 0.1785071 0.1119777 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= 514 514 514 514 514 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 46 MxSgA2= 46. 1 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to 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. 14423 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= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 1.70D-01 8.92D-02. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 2.51D-02 2.79D-02. 135 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 3.21D-04 2.75D-03. 135 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.57D-06 1.40D-04. 135 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 3.40D-09 3.81D-06. 114 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 4.65D-12 1.31D-07. 30 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 4.42D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 819 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 688.854 46.168 591.404 24.080 -12.210 279.321 6.08603370e-01 3.27327617e+00 -1.68845521e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1 6 1 6 6 6 6 6 6 1 1 6 1 6 6 7 15 6 6 6 6 6 6 1 1 1 77 1 6 8 1 8 1 1 1 1 6 6 6 1 1 1 1 1 1 1 -0.000034201 -0.000040863 -0.000084597 0.000138195 -0.000022183 0.000034798 -0.000022771 0.000009290 -0.000019941 0.000028449 0.000099469 0.000175655 -0.000058405 0.000030049 0.000004191 -0.000202513 0.000304820 0.000097839 -0.001081291 0.000552445 -0.000006701 0.000411448 0.000020702 0.000044129 -0.000282874 -0.000434842 0.000091511 0.000031239 0.000042212 -0.000056232 0.000035156 0.000077703 0.000028773 -0.000361174 0.000417964 -0.000226647 0.000293068 0.000263884 -0.000122739 0.000973984 0.000072060 0.000032643 0.000839204 -0.000034878 0.000337795 0.000835649 -0.000573476 -0.000277481 -0.002224898 -0.000444437 -0.003476377 0.000406659 0.000244098 -0.000119625 0.000072390 0.000306286 0.000319561 -0.000274917 -0.000045751 0.000026493 -0.000347808 -0.000761430 -0.000449215 -0.000050137 0.000183615 -0.000198933 0.000186963 -0.000379619 -0.000006042 -0.000006720 -0.000124694 0.000001045 0.000020554 -0.000005886 0.000015108 -0.000000722 -0.000065680 -0.000053141 0.003735126 -0.000096037 -0.005043705 0.000010099 -0.000056530 0.000780499 -0.000059387 0.001305419 -0.000114440 -0.000052195 0.000076591 0.000209782 -0.000037356 0.000060364 -0.000008155 0.004328253 -0.000429715 0.000979575 -0.000031132 0.000005742 0.000005463 -0.000024132 -0.000090605 -0.000050360 0.000073111 0.000003343 -0.000058507 0.000127512 0.000098263 -0.000006509 -0.000589505 0.000168473 -0.000303297 0.000041987 -0.000120929 0.000154383 -0.000013876 -0.000053502 0.000043919 -0.000069434 -0.000006300 -0.000035562 0.000077226 -0.000256286 0.000030557 -0.000024941 -0.000000729 -0.000020354 -0.000044964 0.000042341 -0.000035876 0.000157301 -0.000291845 -0.000241177 -0.005501212 -0.000253834 0.006670148 -0.001427009 0.000204916 0.000931746 0.006670148 0.001092609 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -1425.92809100914 -1425.92809174795 -0.000000738810 -1425.92809175435 -0.000000006396 -1425.92809175621 -0.000000001865 -1425.92809175737 -0.000000001162 -1425.92809175774 -0.000000000364 -1425.92809175774 -0.000000000005 -1425.92809176 7 1.349054089918e+03 -8.542657532185e+03 3.148767911541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179310505 LenY= 17179041663 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) PT229429.700S 2025-07-31T11:53:16.000 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 0.009264 0.047918 0.109531 0.302224 0.269549 -0.010159 0.032016 0.008971 -0.146624 -0.144616 -0.626521 1.034734 0.034053 0.025177 -0.004026 -0.054317 -0.071690 -0.023486 -0.608565 0.407074 -0.304898 -0.413117 0.040023 0.054923 0.032561 -0.00000 -77.11393 -19.21927 -19.09673 -14.38495 -10.30353 -10.25231 -10.24657 -10.21427 -10.21207 -10.20350 -10.20318 -10.20107 -10.19879 -10.19826 -10.19615 -10.19062 -10.18695 -10.18379 -10.17944 -10.17897 -10.17501 -10.16825 -10.16648 -10.16593 -6.58636 -4.74893 -4.74787 -4.74586 -3.71940 -2.06693 -2.05107 -2.04493 -1.12203 -0.97728 -0.94713 -0.86749 -0.84547 -0.82240 -0.80626 -0.78349 -0.75452 -0.73574 -0.73052 -0.68177 -0.67965 -0.65809 -0.65116 -0.63874 -0.59497 -0.58770 -0.58508 -0.57748 -0.54008 -0.53161 -0.52225 -0.50382 -0.48816 -0.48237 -0.47314 -0.46489 -0.45653 -0.45158 -0.44980 -0.44408 -0.44110 -0.43921 -0.43167 -0.43007 -0.42854 -0.41995 -0.40865 -0.40313 -0.39104 -0.38939 -0.38225 -0.37807 -0.36829 -0.36600 -0.36395 -0.35876 -0.35088 -0.34709 -0.34570 -0.33148 -0.32802 -0.32647 -0.32421 -0.31991 -0.29328 -0.28586 -0.28047 -0.27734 -0.26621 -0.25641 -0.24359 -0.23449 -0.22022 -0.21695 -0.08122 -0.04216 -0.03373 -0.00869 0.00322 0.00793 0.00911 0.01077 0.02086 0.02981 0.04637 0.05003 0.05493 0.07854 0.08641 0.09046 0.09816 0.10599 0.11099 0.11812 0.11998 0.12935 0.13541 0.14131 0.14322 0.15355 0.15509 0.16020 0.16215 0.17286 0.17873 0.18194 0.18637 0.18953 0.19793 0.20155 0.20948 0.21333 0.21694 0.22175 0.22609 0.22946 0.23164 0.23652 0.24344 0.24870 0.25034 0.26457 0.27295 0.28131 0.28880 0.29289 0.29557 0.30342 0.31353 0.31658 0.32797 0.34626 0.35548 0.37231 0.37613 0.38489 0.40409 0.41980 0.43476 0.45136 0.46137 0.47047 0.48107 0.50085 0.50492 0.51207 0.51704 0.52257 0.52754 0.53345 0.54237 0.54626 0.55896 0.56235 0.56624 0.57149 0.57939 0.58304 0.58464 0.59449 0.59731 0.60325 0.61018 0.61124 0.61674 0.62292 0.62653 0.63596 0.63829 0.64665 0.64970 0.65559 0.66257 0.66560 0.67362 0.68025 0.68850 0.69466 0.69980 0.70766 0.71311 0.72657 0.73665 0.73888 0.74200 0.74519 0.76926 0.78471 0.78807 0.79578 0.81089 0.81110 0.82173 0.82927 0.83284 0.83433 0.83890 0.84905 0.85709 0.85938 0.86903 0.86986 0.87244 0.87827 0.87945 0.88523 0.89023 0.89485 0.90037 0.90470 0.91646 0.92268 0.92362 0.93333 0.94222 0.94655 0.95396 0.95712 0.96253 0.96616 0.97288 0.98240 0.99191 1.00256 1.01067 1.01539 1.01774 1.03455 1.04091 1.04730 1.04912 1.06268 1.07066 1.07483 1.08065 1.08851 1.10164 1.11486 1.12882 1.14069 1.15210 1.15900 1.16883 1.17798 1.19998 1.20915 1.21691 1.22817 1.24507 1.25166 1.26207 1.26772 1.28235 1.28701 1.29425 1.31381 1.32408 1.33244 1.33717 1.35344 1.36051 1.36492 1.37288 1.37535 1.39058 1.39567 1.40837 1.41463 1.41924 1.42709 1.43166 1.43570 1.46884 1.47897 1.48928 1.49248 1.51169 1.52369 1.52952 1.53722 1.56020 1.56286 1.57498 1.58510 1.60481 1.62961 1.66830 1.68331 1.69068 1.69168 1.70343 1.73901 1.74041 1.75818 1.76302 1.77423 1.77749 1.78405 1.79060 1.80047 1.81533 1.81701 1.82856 1.83013 1.83883 1.84528 1.85467 1.85943 1.87004 1.87708 1.88542 1.88844 1.89678 1.90354 1.90963 1.91807 1.92237 1.92695 1.93212 1.94267 1.95041 1.95655 1.96420 1.97055 1.97311 1.97926 1.98221 1.98788 1.99784 2.00041 2.00778 2.01131 2.02011 2.02244 2.04255 2.05524 2.06129 2.06676 2.07048 2.07509 2.07853 2.09246 2.10225 2.10464 2.11611 2.12185 2.12567 2.13003 2.14303 2.15211 2.15698 2.18680 2.18902 2.21251 2.21757 2.23178 2.24796 2.25238 2.27018 2.27593 2.28575 2.29833 2.30987 2.31320 2.32522 2.34424 2.35303 2.36483 2.38666 2.38952 2.39261 2.39493 2.39999 2.40713 2.41579 2.42214 2.43155 2.44386 2.45108 2.47490 2.48203 2.49898 2.50898 2.51801 2.52825 2.53802 2.54513 2.54951 2.55780 2.56278 2.57383 2.57671 2.57853 2.58130 2.59748 2.61235 2.62200 2.62928 2.64045 2.64720 2.65677 2.66185 2.66630 2.67260 2.68006 2.69349 2.70638 2.71950 2.72409 2.73470 2.73983 2.74198 2.75606 2.76443 2.77363 2.79768 2.80104 2.83900 2.87478 2.87603 2.87738 2.88094 2.89710 2.93132 2.93376 2.95076 2.95586 2.96147 3.00467 3.02128 3.04276 3.06330 3.07028 3.11115 3.16485 3.18057 3.19395 3.20003 3.21447 3.24049 3.25498 3.25875 3.26634 3.27142 3.30326 3.32657 3.35008 3.36984 3.40786 3.44048 3.44399 3.45007 3.45461 3.49465 3.52026 3.52699 3.72188 3.80684 3.86636 3.91980 46.88406 47.09800 47.22351 138.34736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.144152 -0.135361 0.144399 -0.096985 0.109951 0.302123 0.267273 -0.143425 -0.095325 0.131870 0.127240 -0.124304 0.130474 -0.147350 -0.143269 -0.626093 1.041447 0.033691 -0.084391 -0.120547 -0.052366 -0.185501 -0.132982 0.115947 0.113562 0.109515 -0.524807 0.070640 0.410482 -0.307006 0.136169 -0.668102 0.111026 0.109556 0.128195 0.106012 -0.312947 -0.335480 -0.338262 0.114755 0.115018 0.113205 0.140160 0.139286 -0.120547 0.228904 -0.00000 3.93338766e-01 3.25073796e+00 -1.56728682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9998 8.2626 -3.9836 9.2271 -147.7035 -145.0755 -186.5297 -2.0451 -7.9194 1.0170 12.0661 14.6940 -26.7601 -2.0451 -7.9194 1.0170 -53.6416 59.2164 -11.2375 -10.8905 -2.3063 -22.4906 -19.0922 -42.9391 -5.9109 9.8642 -6580.3899 -4117.5641 -699.0441 79.1002 -24.5685 58.7184 -58.2470 -35.4520 14.4963 -1741.7916 -1447.6374 -934.6369 17.3726 -2.3622 5.4954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1425.9280918 2.764E-9 2.305E-5 8.9758534,10.9269394,-19.9027928,1.4899372,-5.8561037,-0.9062188 C01 [X(C20H21Ir1N1O2P1)] -0.4055058 3.2562355 1.5527061 0.000007290 -0.000005256 -0.000058084 0.000005476 -0.000003608 -0.000045704 0.000009985 -0.000001216 -0.000049673 0.000007124 -0.000002558 -0.000033262 0.000005553 0.000001009 -0.000025703 0.000000732 -0.000003548 -0.000021824 -0.000000751 -0.000000524 -0.000010104 0.000007110 0.000002025 -0.000015027 0.000004430 0.000002366 0.000000276 0.000009638 0.000002963 -0.000028365 0.000005881 0.000005562 0.000003600 0.000000518 0.000004100 0.000003032 -0.000000908 0.000003282 0.000022518 0.000003599 -0.000001954 0.000024059 0.000007984 0.000006103 0.000042393 0.000007780 -0.000021396 -0.000032353 0.000000513 -0.000009631 -0.000015398 0.000002870 -0.000006197 -0.000038536 -0.000001649 -0.000009222 -0.000032983 -0.000000004 -0.000008628 -0.000043241 -0.000007392 -0.000012112 -0.000040610 -0.000004280 -0.000007514 -0.000015477 0.000000634 -0.000011412 -0.000051383 0.000004013 -0.000008732 -0.000060902 -0.000005823 -0.000007700 -0.000016593 0.000001279 -0.000011772 -0.000064286 0.000013119 0.000008464 0.000035813 0.000007192 0.000006865 -0.000007901 -0.000009608 0.000007884 0.000019027 -0.000005823 -0.000002775 0.000025525 -0.000016707 -0.000001076 0.000046227 -0.000013875 -0.000009791 0.000034104 0.000002364 0.000013265 0.000061972 -0.000003819 -0.000011430 -0.000041158 -0.000016358 -0.000002539 0.000049937 -0.000002938 0.000008471 0.000059527 -0.000007130 0.000003744 0.000045637 -0.000003053 0.000008637 0.000051113 0.000007823 0.000020945 0.000032572 -0.000005429 0.000005129 0.000045404 0.000017197 0.000018894 0.000029879 0.000017774 0.000023959 0.000045706 0.000019140 0.000020758 0.000026600 0.000006360 0.000010496 0.000034868 -0.000029358 -0.000012435 0.000004552 -0.000048475 -0.000011893 0.000004223 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHH0H0/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;;;/rC:2.8485,3.67,.2329;1.865,3.2242,.1549;.8282,5.0913,.259;.7436,4.0119,.1698;-.5462,3.4266,.0732;1.7412,1.8134,.0533;-.6297,2.0078,-.0407;-1.7389,4.1897,.0895;-2.9642,3.5673,-.0157;-1.6661,5.2692,.1849;-3.8788,4.1519,-.006;-3.0386,2.1625,-.146;-4.0153,1.7032,-.245;-1.9008,1.3699,-.153;-3.2635,-1.2852,.461;.521,1.2497,-.0438;-1.8536,-.4551,-.4489;2.8644,.8714,.0675;4.9158,-1.017,.1115;4.2065,1.2887,.1232;2.5253,-.5127,.0301;3.5826,-1.4353,.0549;5.2302,.3461,.1463;4.4583,2.3446,.1475;3.3668,-2.5006,.0332;6.2658,.6701,.1917;.4685,-.8581,-.0588;.5223,-.7447,1.5068;.502,-2.7077,.1044;.5605,-3.857,.2448;-2.6628,-3.2012,-.4386;-2.0124,-.7055,-2.0072;-3.7258,-3.341,.9704;5.7129,-1.7563,.1323;-4.4668,-1.5264,-1.349;-5.3628,-1.7272,.1705;-4.5782,-1.1468,-.3297;-2.8851,-2.7788,.5472;-3.3996,-.708,1.8794;-4.9243,-.1113,-.3904;-3.7356,.3325,1.8704;-4.1364,-1.2951,2.4407;-2.4504,-.7561,2.4257;-2.0173,-2.9346,1.1942;.2838,-1.0742,-2.1113;-.6492,-.927,-2.1766;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;45;46/E:(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4;; Gaussian 16 GINC-BORG004 MSIDRO Title ES64L-G16RevB.01 132 C1[X(C20H21IrNO2P)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHH0H0/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;;;/rC:2.8485,3.67,.2329;1.865,3.2242,.1549;.8282,5.0913,.259;.7436,4.0119,.1698;-.5462,3.4266,.0732;1.7412,1.8134,.0533;-.6297,2.0078,-.0407;-1.7389,4.1897,.0895;-2.9642,3.5673,-.0157;-1.6661,5.2692,.1849;-3.8788,4.1519,-.006;-3.0386,2.1625,-.146;-4.0153,1.7032,-.245;-1.9008,1.3699,-.153;-3.2635,-1.2852,.461;.521,1.2497,-.0438;-1.8536,-.4551,-.4489;2.8644,.8714,.0675;4.9158,-1.017,.1115;4.2065,1.2887,.1232;2.5253,-.5127,.0301;3.5826,-1.4353,.0549;5.2302,.3461,.1463;4.4583,2.3446,.1475;3.3668,-2.5006,.0332;6.2658,.6701,.1917;.4685,-.8581,-.0588;.5223,-.7447,1.5068;.502,-2.7077,.1044;.5605,-3.857,.2448;-2.6628,-3.2012,-.4386;-2.0124,-.7055,-2.0072;-3.7258,-3.341,.9704;5.7129,-1.7563,.1323;-4.4668,-1.5264,-1.349;-5.3628,-1.7272,.1705;-4.5782,-1.1468,-.3297;-2.8851,-2.7788,.5472;-3.3996,-.708,1.8794;-4.9243,-.1113,-.3904;-3.7356,.3325,1.8704;-4.1364,-1.2951,2.4407;-2.4504,-.7561,2.4257;-2.0173,-2.9346,1.1942;.2838,-1.0742,-2.1113;-.6492,-.927,-2.1766;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;45;46/E:(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4;; Title Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 4.5500000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 3.6000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68171/Gau-2553989.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 32 33 35 36 37 38 39 39 39 45 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 30 38 46 38 37 37 40 44 41 42 43 46 1.0826 1.3704 1.4199 1.0863 1.4197 1.4258 1.416 1.3476 1.4659 1.4266 1.3779 1.3783 1.0862 1.0855 1.4129 1.0838 1.3866 1.8495 1.8721 1.5404 1.5432 1.5374 2.1085 2.3889 1.5863 1.4066 1.4256 1.3984 1.3993 1.0874 1.3917 1.0857 1.4035 2.0875 1.0872 1.086 1.5706 1.8571 1.1594 1.0954 1.3914 1.0963 1.0934 1.0966 1.0935 1.0936 1.0934 1.0966 1.0962 0.9468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 17 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 32 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 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3934 119.5647 120.0374 120.5481 120.3789 119.0726 117.9597 122.8418 119.1983 119.9759 124.8197 115.1955 120.2236 119.9152 119.8612 120.3045 118.6954 121.0 120.3459 120.1861 119.4668 118.4998 121.7098 119.7902 118.3688 115.5335 125.8591 110.6979 105.7603 110.4055 108.9595 111.3636 109.4841 121.7281 116.1766 121.9508 109.9074 99.5066 108.0818 125.303 109.3959 103.3636 122.7389 116.1942 121.0658 120.4406 119.7457 119.8133 120.1025 120.7038 119.1937 117.2991 113.3346 129.3662 121.4831 118.8995 119.6171 119.6087 120.3892 120.0021 81.7624 79.0351 85.4061 159.5211 100.5977 101.5293 84.9449 98.2377 89.066 92.6736 111.1234 109.2005 112.5647 108.3182 108.0173 107.4658 111.8851 109.2634 111.4388 107.7771 108.4455 107.8842 112.1372 109.3131 111.5077 107.8924 108.1747 107.6511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 A91 A92 A93 A94 16 27 32 16 27 32 27 29 46 27 29 46 29 30 45 29 30 45 17 19 3 17 19 3 -1 -1 -1 -2 -2 -2 183.2917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0609 175.7282 185.0648 178.0482 169.8882 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 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 14 15 27 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 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 32 32 32 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 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 16 17 28 29 0.0488 -179.7313 179.2778 -0.5023 179.9808 1.1193 0.7455 -178.116 -0.112 179.702 -179.8953 -0.0814 -179.4258 0.5068 0.7533 -179.3141 179.6062 -0.3092 -0.582 179.5026 -0.3488 -176.0593 178.6183 2.9077 -3.0534 176.561 178.0365 -2.3491 -0.0953 174.6237 179.9721 -5.309 -0.2776 175.185 179.6552 -4.8821 -179.8374 -0.242 0.076 179.6714 -178.8937 0.9344 0.7052 -179.4666 -0.7489 -174.8672 179.077 4.9587 143.7546 10.6108 -96.9188 -41.9804 -175.1242 77.3461 80.2673 -161.5894 -38.2524 -161.8596 -43.7164 79.6206 -43.5154 74.6278 -162.0352 54.7797 174.2072 -66.5263 -61.1205 58.3069 177.5734 178.0103 -62.5622 56.7043 -54.341 -173.6109 67.2638 64.689 -54.5809 -173.7062 -173.2971 67.433 -51.6923 67.9518 -172.4424 -53.5316 -55.4456 64.1602 -176.929 -176.0068 -56.4011 62.5098 -174.8443 -1.9969 83.7321 9.4556 -177.697 -91.968 -9.2878 -29.738 74.4303 165.6474 -132.0816 -152.5318 -48.3636 42.8536 102.0113 81.5611 -174.2706 -83.0535 101.3637 -138.9867 -3.4775 179.4215 -0.6503 -0.1746 179.7536 -179.4423 0.644 0.1791 -179.7346 0.059 -179.7404 179.8347 0.0353 -0.0483 179.9074 -179.8239 0.1319 0.1057 -179.8502 -179.8236 0.2205 -0.1216 179.6764 179.7759 -0.4261 0.6467 21.2697 -85.6401 -173.9587 -179.2542 -158.6312 94.4591 6.1405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03089 0.00204 0.00342 0.00349 0.00417 0.00522 0.00615 0.00894 0.01039 0.01202 0.01304 0.01398 0.01650 0.01681 0.01751 0.01827 0.01968 0.02056 0.02122 0.02178 0.02210 0.02345 0.02391 0.02450 0.02491 0.02584 0.02645 0.02675 0.02751 0.02840 0.02973 0.03599 0.04040 0.04146 0.04260 0.04381 0.04472 0.04576 0.04645 0.04672 0.04724 0.04792 0.04820 0.05016 0.05290 0.08299 0.08521 0.09883 0.11017 0.11204 0.11345 0.11567 0.11991 0.12000 0.12034 0.12157 0.12297 0.12395 0.12448 0.12502 0.12708 0.12788 0.13030 0.13341 0.13780 0.14308 0.14353 0.14766 0.15101 0.15532 0.15735 0.16085 0.16639 0.16953 0.17062 0.17719 0.17926 0.18263 0.18771 0.18955 0.19116 0.19479 0.19684 0.20057 0.20212 0.20841 0.21639 0.23190 0.25339 0.26124 0.27220 0.27332 0.27927 0.28053 0.28401 0.30855 0.31258 0.32323 0.33344 0.33389 0.33531 0.33626 0.33782 0.33949 0.34201 0.34667 0.34736 0.34809 0.35285 0.35628 0.35690 0.36005 0.36195 0.36244 0.36312 0.36372 0.36638 0.37013 0.37511 0.39430 0.40393 0.42274 0.43628 0.45060 0.45964 0.46802 0.47944 0.49875 0.50224 0.51738 1.08941 1.47833 R41 R50 R25 A94 A91 1 -0.84138 0.45927 0.11188 -0.10183 -0.07087 R37 D59 D52 D103 A42 Angle between quadratic step and forces= 71.73 degrees. 1 2 0.00039156 0.00000012 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.04583 2.58972 2.68327 2.05286 2.68288 2.69445 2.67585 2.54667 2.77017 2.69595 2.60394 2.60462 2.05263 2.05131 2.66993 2.04816 2.62025 3.49505 3.53777 2.91102 2.91623 2.90518 3.98457 4.51431 2.99761 2.65818 2.69396 2.64262 2.64434 2.05485 2.63001 2.05174 2.65220 3.94478 2.05442 2.05219 2.96799 3.50934 2.19095 2.06995 2.62940 2.07165 2.06632 2.07237 2.06635 2.06653 2.06626 2.07229 2.07161 1.78924 2.10126 2.08680 2.09505 2.10396 2.10101 2.07821 2.05879 2.14399 2.08040 2.09397 2.17851 2.01054 2.09830 2.09292 2.09197 2.09971 2.07163 2.11185 2.10043 2.09764 2.08509 2.06821 2.12424 2.09073 2.06593 2.01644 2.19666 1.93204 1.84586 1.92694 1.90170 1.94366 1.91086 2.12456 2.02766 2.12844 1.91825 1.73672 1.88638 2.18695 1.90932 1.80404 2.14220 2.02797 2.11300 2.10208 2.08996 2.09114 2.09618 2.10668 2.08032 2.04726 1.97806 2.25787 2.12028 2.07519 2.08771 2.08757 2.10119 2.09443 1.42702 1.37942 1.49062 2.78417 1.75576 1.77202 1.48257 1.71457 1.55449 1.61746 1.93947 1.90591 1.96462 1.89051 1.88526 1.87563 1.95276 1.90701 1.94497 1.88107 1.89273 1.88293 1.95716 1.90787 1.94618 1.88308 1.88800 1.87887 3.19904 3.10775 3.06704 3.22999 3.10753 2.96511 0.00085 -3.13690 3.12899 -0.00877 3.14126 0.01954 0.01301 -3.10871 -0.00196 3.13639 -3.13977 -0.00142 -3.13157 0.00885 0.01315 -3.12962 3.13472 -0.00540 -0.01016 3.13291 -0.00609 -3.07282 3.11748 0.05075 -0.05329 3.08157 3.10732 -0.04100 -0.00166 3.04776 3.14111 -0.09266 -0.00485 3.05756 3.13558 -0.08521 -3.13875 -0.00422 0.00133 3.13586 -3.12228 0.01631 0.01231 -3.13228 -0.01307 -3.05201 3.12548 0.08655 2.50899 0.18519 -1.69155 -0.73270 -3.05649 1.34994 1.40093 -2.82027 -0.66763 -2.82498 -0.76299 1.38964 -0.75949 1.30250 -2.82805 0.95609 3.04049 -1.16110 -1.06675 1.01765 3.09924 3.10687 -1.09192 0.98968 -0.94843 -3.03008 1.17398 1.12904 -0.95262 -3.03174 -3.02461 1.17693 -0.90220 1.18598 -3.00969 -0.93430 -0.96771 1.11981 -3.08799 -3.07190 -0.98438 1.09100 -3.05161 -0.03485 1.46140 0.16503 -3.10140 -1.60514 -0.16210 -0.51903 1.29905 2.89109 -2.30526 -2.66218 -0.84410 0.74794 1.78043 1.42351 -3.04160 -1.44956 1.76913 -2.42578 -0.06069 3.13150 -0.01135 -0.00305 3.13729 -3.13186 0.01124 0.00313 -3.13696 0.00103 -3.13706 3.13871 0.00062 -0.00084 3.13998 -3.13852 0.00230 0.00184 -3.13898 -3.13851 0.00385 -0.00212 3.13594 3.13768 -0.00744 0.01129 0.37123 -1.49470 -3.03615 -3.12858 -2.76864 1.64862 0.10717 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 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2.66993 2.04816 2.62026 3.49506 3.53783 2.91103 2.91621 2.90518 3.98448 4.51438 2.99750 2.65817 2.69397 2.64263 2.64434 2.05485 2.63001 2.05174 2.65220 3.94475 2.05442 2.05219 2.96788 3.50931 2.19095 2.06996 2.62967 2.07165 2.06632 2.07237 2.06635 2.06652 2.06625 2.07229 2.07161 1.78898 2.10126 2.08679 2.09505 2.10396 2.10101 2.07821 2.05878 2.14399 2.08041 2.09398 2.17852 2.01053 2.09830 2.09292 2.09197 2.09971 2.07163 2.11185 2.10043 2.09764 2.08509 2.06822 2.12424 2.09072 2.06593 2.01646 2.19662 1.93197 1.84596 1.92698 1.90169 1.94365 1.91083 2.12455 2.02768 2.12842 1.91819 1.73665 1.88636 2.18687 1.90932 1.80427 2.14219 2.02796 2.11301 2.10209 2.08995 2.09114 2.09618 2.10668 2.08032 2.04723 1.97805 2.25790 2.12029 2.07518 2.08771 2.08756 2.10119 2.09443 1.42705 1.37944 1.49065 2.78424 1.75567 1.77202 1.48257 1.71453 1.55439 1.61747 1.93947 1.90593 1.96460 1.89051 1.88526 1.87564 1.95275 1.90699 1.94500 1.88107 1.89274 1.88292 1.95718 1.90787 1.94617 1.88308 1.88800 1.87886 3.19906 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-0.01161 -0.00306 3.13731 -3.13160 0.01110 0.00312 -3.13736 0.00100 -3.13710 3.13869 0.00059 -0.00083 3.13998 -3.13852 0.00229 0.00185 -3.13896 -3.13853 0.00384 -0.00210 3.13598 3.13818 -0.00693 0.01136 0.37103 -1.49467 -3.03602 -3.12897 -2.76929 1.64820 0.10685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.002226 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.434630e-08 Grimme-D3 -0.0623167765 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.082607 0.000000 2.470287 2.138102 0.000000 2.133383 1.370420 1.086326 0.000000 3.407163 2.421057 2.166692 1.419721 0.000000 2.169141 1.419924 3.408879 2.417091 2.799185 0.000000 3.864640 2.782342 3.423892 2.438610 1.425842 2.380751 0.000000 4.618983 3.731547 2.726116 2.490207 1.415997 4.214217 2.451108 0.000000 5.818920 4.844369 4.096369 3.739009 2.423714 5.022187 2.807617 1.378306 0.000000 4.789767 4.080649 2.501784 2.718109 2.159143 4.854947 3.429589 1.086204 2.149817 0.000000 6.748805 5.820474 4.807186 4.627941 3.411546 6.087477 3.892965 2.142391 1.085509 2.486170 0.000000 6.088818 5.026213 4.867643 4.222008 2.803221 4.796685 2.416131 2.419552 1.412869 3.412507 2.164121 0.000000 7.155993 6.086976 5.932321 5.305625 3.886642 5.765328 3.405422 3.387668 2.152268 4.291833 2.464049 1.083837 0.000000 5.291047 4.208881 4.633114 3.752001 2.473094 3.674765 1.426633 2.834794 2.445040 3.920957 3.416625 1.386579 2.142566 0.000000 7.871576 6.835915 7.579027 6.648383 5.452981 5.900388 4.246437 5.695287 4.885050 6.751898 5.491637 3.507863 3.161383 3.046864 0.000000 3.369169 2.396761 3.865658 2.779345 2.427230 1.347638 1.377944 3.710547 4.185521 4.581718 5.270885 3.676131 4.563348 2.427256 4.582888 0.000000 6.292115 5.265938 6.201258 5.204114 4.129154 4.280307 2.780389 4.677327 4.195405 5.762404 5.051966 2.889248 3.061578 1.849499 1.872109 2.951146 0.000000 2.803448 2.557758 4.689301 3.790854 4.261598 1.465913 3.675816 5.674644 6.422402 6.315063 7.499180 6.046255 6.936842 4.796290 6.508195 2.376345 4.928044 0.000000 5.124042 5.224680 7.351233 6.534523 7.041358 4.253484 6.318624 8.449558 9.117383 9.101855 10.201790 8.570134 9.342995 7.227297 8.191155 4.947380 6.815736 2.788612 0.000000 2.743457 3.038110 5.088297 4.405630 5.211704 2.521485 4.892156 6.615524 7.525361 7.094829 8.578331 7.302578 8.240535 6.114164 7.908261 3.689552 6.331944 1.406646 2.412356 0.000000 4.200054 3.796919 5.859802 4.864800 4.995475 2.454810 4.038841 6.348224 6.839883 7.143071 7.922948 6.176128 6.911304 4.813395 5.856004 2.670045 4.405393 1.425580 2.444442 2.465861 0.000000 5.160887 4.967101 7.086966 6.143754 6.378605 3.734294 5.441342 7.743456 8.239725 8.515751 9.321717 7.538238 8.226155 6.162897 6.859814 4.073474 5.546813 2.416049 1.398414 2.795449 1.403482 0.000000 4.089981 4.428139 6.473532 5.793780 6.546910 3.786086 6.093828 7.958955 8.806308 8.473381 9.873289 8.470975 9.352794 7.210386 8.654673 4.798911 7.153772 2.424736 1.399325 1.391740 2.840355 2.428273 0.000000 2.086906 2.738410 4.553433 4.071705 5.120651 2.770071 5.102566 6.466270 7.524276 6.786976 8.532118 7.504789 8.506873 6.440373 8.538091 4.091146 6.930627 2.171886 3.392765 1.085734 3.451728 3.881150 2.142391 0.000000 6.195532 5.919822 8.008245 7.022293 7.102493 4.610137 6.025205 8.416139 8.769482 9.258723 9.836465 7.924947 8.499705 6.539377 6.754311 4.708468 5.627468 3.409455 2.146370 3.882347 2.158651 1.087155 3.404305 4.967973 0.000000 4.547378 5.088409 7.008441 6.454617 7.349529 4.668784 7.027859 8.744874 9.676226 9.168817 10.727293 9.429305 10.342077 8.203768 9.731499 5.778744 8.221926 3.409592 2.162157 2.151225 3.926321 3.413298 1.085974 2.464356 4.299146 0.000000 5.123729 4.319865 5.968681 4.883121 4.405221 2.961270 3.069162 5.511334 5.600886 6.493101 6.633405 4.629365 5.167194 3.253735 3.792164 2.108542 2.388872 2.957596 4.453379 4.314493 2.087488 3.169212 4.915892 5.120340 3.332595 6.000499 0.000000 5.150086 4.402616 5.975726 4.945933 4.538405 3.184712 3.361293 5.609834 5.750476 6.534885 6.755397 4.885010 5.445329 3.619166 3.964607 2.526307 3.090878 3.188839 4.617751 4.429760 2.499317 3.456942 5.020485 5.184899 3.653162 6.059544 1.570592 0.000000 6.796819 6.086698 7.807281 6.724245 6.223292 4.688093 4.851540 7.252267 7.169709 8.266705 8.139851 6.026309 6.323314 4.739897 4.040990 3.960232 3.305865 4.288618 4.726550 5.449345 2.986162 3.333417 5.628819 6.417121 2.873127 6.681151 1.857061 2.412539 0.000000 7.867060 7.200989 8.952314 7.871441 7.369275 5.795205 5.991205 8.370265 8.222721 9.394185 9.160436 7.024288 7.217693 5.791182 4.613509 5.115086 4.228731 5.262855 5.201170 6.307712 3.884707 3.877348 6.283497 7.325448 3.124034 7.283348 3.015681 3.358647 1.159399 0.000000 8.833885 7.882825 9.024317 8.000161 6.976373 6.692013 5.605827 7.467094 6.788429 8.551627 7.465493 5.384757 5.091208 4.642979 2.200336 5.486613 2.862814 6.884165 7.906203 8.225718 5.862052 6.508978 8.673215 9.044796 6.088389 9.752043 3.929286 4.468076 3.248700 3.359592 0.000000 6.913109 5.928903 6.841592 5.881250 4.853097 4.967917 3.625070 5.332364 4.809279 6.373604 5.575192 3.569667 3.594310 2.785325 2.827267 3.754476 1.586265 5.529403 7.251618 6.869573 4.977804 6.007454 7.628826 7.470984 6.026687 8.674987 3.158264 4.332966 3.845721 4.650137 3.018565 0.000000 9.639399 8.661614 9.609759 8.641853 7.530938 7.569450 6.262379 7.838013 7.019792 8.887927 7.557755 5.657417 5.196673 5.175428 2.167845 6.335466 3.721236 7.873340 8.989727 9.223524 6.925257 7.608032 9.720257 9.999055 7.203354 10.794679 4.981551 5.007436 4.361750 4.377779 1.770568 4.329829 0.000000 6.136727 6.293876 8.412221 7.613625 8.126668 5.340684 7.377450 9.533416 10.181111 10.188776 11.266183 9.592813 10.331917 8.235492 8.994726 6.001929 7.699477 3.875984 1.087382 3.397285 3.423074 2.155660 2.157201 4.288592 2.463327 2.489318 5.324143 5.463916 5.297076 5.565262 8.518482 8.084634 9.607340 0.000000 9.111490 8.057477 8.626552 7.754309 6.475115 7.187570 5.378321 6.495013 5.475604 7.508543 5.864539 4.134647 3.442906 4.050173 2.186923 5.855708 2.964306 7.842406 9.509303 9.236908 7.198605 8.171512 9.988770 9.842878 8.014046 11.062880 5.144831 5.801610 5.310088 5.765989 2.624564 2.670468 3.036708 10.289489 0.000000 9.826406 8.761141 9.210198 8.380089 7.054844 7.938291 6.032987 6.938921 5.815515 7.913021 6.066046 4.542203 3.708964 4.656389 2.164892 6.597480 3.783685 8.628415 10.303248 10.033443 7.982270 8.950913 10.794012 10.631691 8.764796 11.873076 5.900155 6.114346 5.946512 6.295004 3.135875 4.124475 2.433902 11.075733 1.775395 0.000000 8.869813 7.800997 8.275813 7.428574 6.110270 6.988908 5.062184 6.059296 4.992632 7.064715 5.354379 3.654474 2.906294 3.678777 1.540443 5.641542 2.813595 7.721621 9.505174 9.127386 7.140866 8.175033 9.932829 9.699260 8.067693 11.007494 5.062260 5.435998 5.332316 5.838038 2.810989 3.097136 2.689174 10.319486 1.093448 1.096649 0.000000 8.634774 7.665090 8.706857 7.708686 6.648475 6.537206 5.323899 7.076912 6.371531 8.147877 7.023343 4.991975 4.689725 4.320980 1.543202 5.308465 2.730507 6.827218 8.009259 8.186341 5.888575 6.624131 8.705431 8.962925 6.279145 9.785676 3.911925 4.082743 3.416678 3.623067 1.095372 3.403704 1.096272 8.668500 2.768760 2.717793 2.509810 0.000000 7.804898 6.793553 7.357416 6.508992 5.338473 6.010034 4.328370 5.472548 4.696773 6.450103 5.234743 3.531564 3.272061 3.270285 1.537357 4.785660 2.806284 6.709336 8.506894 8.057600 6.209926 7.253261 8.865047 8.606045 7.239206 9.907916 4.329157 3.939775 4.729910 5.317065 3.483167 4.126768 2.804526 9.337499 3.497393 2.795198 2.542015 2.515469 0.000000 8.666209 7.584059 7.783316 7.031395 5.647985 6.952053 4.801742 5.373600 4.185068 6.316404 4.406286 2.964074 2.034694 3.375190 2.204844 5.623524 3.090499 7.863810 9.894468 9.251856 7.472303 8.620908 10.179008 9.713591 8.638903 11.232429 5.454407 5.802304 6.035811 6.672177 3.829435 3.383265 3.703970 10.776333 1.769442 1.765818 1.093463 3.486125 2.798737 0.000000 7.561109 6.532344 6.787544 6.041009 4.793283 5.957401 4.013157 4.694253 3.823182 5.612056 4.257790 2.810724 2.536154 2.921746 2.196794 4.756451 3.088906 6.862974 8.930927 8.188080 6.580295 7.744531 9.130094 8.611394 7.864186 10.146867 4.776367 4.407098 5.506222 6.217016 4.355393 4.368344 3.782129 9.831463 3.788787 3.127232 2.781811 3.486256 1.093419 2.592515 0.000000 8.849559 7.852741 8.378089 7.558836 6.386611 7.064621 5.418784 6.431052 5.572367 7.367586 5.976765 4.455396 4.027126 4.339034 2.163600 5.860030 3.777112 7.703021 9.351192 9.036121 7.127534 8.080542 9.782198 9.611137 7.971634 10.822402 5.257715 4.783169 5.382238 5.783308 3.754411 4.964159 2.552689 10.126673 3.811158 2.616207 2.809338 2.711516 1.096610 3.168194 1.770562 0.000000 7.244052 6.294577 7.045206 6.166411 5.162835 5.458956 4.127581 5.515811 4.991635 6.476163 5.660493 3.934093 3.953467 3.386954 2.191117 4.353238 2.951282 6.037924 7.725573 7.334678 5.527755 6.517636 8.087178 7.907823 6.527409 9.110201 3.834459 3.111523 4.232485 4.841279 3.772039 4.454779 3.228980 8.538102 4.348358 3.809321 3.503223 2.794463 1.096249 3.803496 1.773439 1.770127 0.000000 8.259537 7.354130 8.566534 7.544926 6.624615 6.162089 5.279904 7.214758 6.680973 8.273129 7.424506 5.368296 5.250965 4.511885 2.193399 5.048162 2.978936 6.291731 7.274434 7.597345 5.277874 5.908045 8.024198 8.420105 5.524891 9.088867 3.472887 3.367924 2.754264 2.897830 1.775874 3.900954 1.770312 7.891224 3.801433 3.701028 3.475166 1.093562 2.708883 4.351160 3.752800 2.955061 2.539728 0.000000 5.880461 5.110034 6.627791 5.593143 5.071352 3.891982 3.823694 6.053397 6.040273 7.022391 7.005139 5.037534 5.447903 3.818560 4.386877 3.119541 2.777626 3.897701 5.138033 5.095518 3.150387 3.962964 5.619683 5.849492 4.017200 6.643040 2.072100 3.640868 2.761326 3.656771 4.000501 2.327953 5.541806 5.913832 4.832626 6.125100 5.178691 4.473853 5.443109 5.568967 5.829921 6.348827 5.306722 4.436441 0.000000 6.258718 5.384233 6.658404 5.642545 4.901679 4.265708 3.629818 5.701165 5.497965 6.708506 6.398211 4.401970 4.688269 3.307189 3.730957 3.264431 2.158286 4.540469 6.017724 5.811802 3.888277 4.811108 6.448592 6.495481 4.846396 7.481737 2.395696 3.869537 3.114332 3.989003 3.499564 1.391420 5.019590 6.818708 3.952038 5.326074 4.347037 3.980933 4.905528 4.704533 5.243114 5.797908 4.945190 4.155030 0.946823 0.000000 C20H21IrNO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45;46/E:(1,2,3);;;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;1.1,2.1;;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHH0H0/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;;;/rC:-2.8592,3.6568,-.2465;-1.8742,3.2145,-.1679;-.8434,5.0843,-.2813;-.7553,4.0056,-.1875;.5365,3.4248,-.09;-1.7459,1.8045,-.0603;.6246,2.0067,.0299;1.7267,4.1915,-.1111;2.9541,3.5735,-.0047;1.6504,5.2704,-.211;3.8669,4.1609,-.0181;3.0331,2.1694,.1315;4.0114,1.7137,.2314;1.8978,1.3734,.1434;3.2681,-1.2801,-.4608;-.5237,1.2451,.0377;1.8567,-.4505,.4473;-2.866,.8589,-.069;-4.9116,-1.0361,-.1023;-4.2096,1.2718,-.1249;-2.5226,-.524,-.026;-3.577,-1.45,-.0456;-5.2303,.3259,-.1426;-4.4647,2.3267,-.1534;-3.3578,-2.5145,-.0195;-6.2669,.6463,-.1881;-.4646,-.8625,.0618;-.5207,-.7561,-1.5042;-.4924,-2.7128,-.0933;-.5475,-3.863,-.2287;2.6745,-3.1941,.4479;2.0182,-.6937,2.0065;3.7362,-3.3366,-.9618;-5.7063,-1.778,-.1189;4.4744,-1.5097,1.3488;5.3691,-1.7143,-.171;4.5834,-1.1341,.3277;2.8943,-2.7752,-.5401;3.4007,-.7086,-1.8818;4.9263,-.0973,.3835;3.7334,.3329,-1.8777;4.1386,-1.2958,-2.4415;2.4509,-.762,-2.4267;2.0262,-2.9365,-1.1852;-.2767,-1.0691,2.115;.6559,-.9187,2.1785;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;45;46/E:(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4;; 0.2534392 0.1785071 0.1119777 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= 514 514 514 514 514 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1425.92809175775 -1425.92809176 1 1.349054089036e+03 -8.542657536310e+03 3.148767916548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179310505 LenY= 17179041663 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 77. 14430 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 17179869184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 6.75D+02 1.16D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 8.39D+01 1.10D+00. 138 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 1.35D+00 1.05D-01. 138 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 8.89D-03 9.51D-03. 138 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 2.44D-05 3.98D-04. 118 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 3.31D-08 1.01D-05. 28 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 3.12D-11 3.77D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 3.02D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 839 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 442.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 612.452 41.349 497.920 11.426 -11.354 216.788 687.463 46.517 591.130 24.670 -13.198 275.664 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT17635.600S 2025-07-31T12:02:34.000 -77.11393 -19.21927 -19.09673 -14.38495 -10.30353 -10.25231 -10.24657 -10.21427 -10.21207 -10.20350 -10.20318 -10.20107 -10.19879 -10.19826 -10.19615 -10.19062 -10.18695 -10.18379 -10.17944 -10.17897 -10.17501 -10.16825 -10.16648 -10.16593 -6.58636 -4.74893 -4.74787 -4.74586 -3.71940 -2.06693 -2.05107 -2.04493 -1.12203 -0.97728 -0.94713 -0.86749 -0.84547 -0.82240 -0.80626 -0.78349 -0.75452 -0.73574 -0.73052 -0.68177 -0.67965 -0.65809 -0.65116 -0.63874 -0.59497 -0.58770 -0.58508 -0.57748 -0.54008 -0.53161 -0.52225 -0.50382 -0.48816 -0.48237 -0.47314 -0.46489 -0.45653 -0.45158 -0.44980 -0.44408 -0.44110 -0.43921 -0.43167 -0.43007 -0.42854 -0.41995 -0.40865 -0.40313 -0.39104 -0.38939 -0.38225 -0.37807 -0.36829 -0.36600 -0.36395 -0.35876 -0.35088 -0.34709 -0.34570 -0.33148 -0.32802 -0.32647 -0.32421 -0.31991 -0.29328 -0.28586 -0.28047 -0.27734 -0.26621 -0.25641 -0.24359 -0.23449 -0.22022 -0.21695 -0.08122 -0.04216 -0.03373 -0.00869 0.00322 0.00793 0.00911 0.01078 0.02086 0.02981 0.04637 0.05003 0.05493 0.07854 0.08641 0.09046 0.09816 0.10599 0.11099 0.11812 0.11998 0.12935 0.13541 0.14131 0.14322 0.15355 0.15509 0.16020 0.16215 0.17286 0.17873 0.18194 0.18637 0.18953 0.19793 0.20155 0.20948 0.21333 0.21694 0.22175 0.22609 0.22946 0.23164 0.23652 0.24344 0.24870 0.25034 0.26457 0.27295 0.28131 0.28880 0.29289 0.29557 0.30342 0.31353 0.31658 0.32797 0.34626 0.35548 0.37231 0.37613 0.38489 0.40409 0.41980 0.43476 0.45136 0.46137 0.47047 0.48107 0.50085 0.50492 0.51207 0.51704 0.52257 0.52754 0.53345 0.54237 0.54626 0.55896 0.56235 0.56624 0.57149 0.57939 0.58304 0.58464 0.59449 0.59731 0.60325 0.61018 0.61124 0.61674 0.62292 0.62653 0.63596 0.63829 0.64665 0.64970 0.65559 0.66257 0.66560 0.67362 0.68025 0.68850 0.69466 0.69980 0.70766 0.71311 0.72657 0.73665 0.73888 0.74200 0.74519 0.76926 0.78471 0.78807 0.79578 0.81089 0.81110 0.82173 0.82927 0.83284 0.83433 0.83890 0.84905 0.85709 0.85938 0.86903 0.86986 0.87244 0.87827 0.87945 0.88523 0.89023 0.89485 0.90037 0.90470 0.91646 0.92268 0.92362 0.93333 0.94222 0.94655 0.95396 0.95712 0.96253 0.96616 0.97288 0.98240 0.99191 1.00256 1.01067 1.01539 1.01774 1.03455 1.04091 1.04730 1.04912 1.06268 1.07066 1.07483 1.08065 1.08851 1.10164 1.11486 1.12882 1.14069 1.15210 1.15900 1.16883 1.17798 1.19998 1.20915 1.21691 1.22817 1.24507 1.25166 1.26207 1.26772 1.28235 1.28701 1.29425 1.31381 1.32408 1.33244 1.33717 1.35344 1.36051 1.36492 1.37288 1.37535 1.39058 1.39567 1.40837 1.41463 1.41924 1.42709 1.43166 1.43570 1.46884 1.47897 1.48928 1.49248 1.51169 1.52369 1.52952 1.53722 1.56020 1.56286 1.57498 1.58510 1.60481 1.62961 1.66830 1.68331 1.69068 1.69168 1.70343 1.73901 1.74041 1.75818 1.76302 1.77423 1.77749 1.78405 1.79060 1.80047 1.81533 1.81701 1.82856 1.83013 1.83883 1.84528 1.85467 1.85943 1.87004 1.87708 1.88542 1.88844 1.89678 1.90354 1.90963 1.91807 1.92237 1.92695 1.93212 1.94267 1.95041 1.95655 1.96420 1.97055 1.97311 1.97926 1.98221 1.98788 1.99784 2.00041 2.00778 2.01131 2.02011 2.02244 2.04255 2.05524 2.06129 2.06676 2.07048 2.07509 2.07853 2.09246 2.10225 2.10464 2.11611 2.12185 2.12567 2.13003 2.14303 2.15211 2.15698 2.18680 2.18902 2.21251 2.21757 2.23178 2.24796 2.25238 2.27018 2.27593 2.28575 2.29833 2.30987 2.31320 2.32522 2.34424 2.35303 2.36483 2.38666 2.38952 2.39261 2.39493 2.39999 2.40713 2.41579 2.42214 2.43155 2.44386 2.45108 2.47490 2.48203 2.49898 2.50898 2.51801 2.52825 2.53802 2.54513 2.54951 2.55780 2.56278 2.57383 2.57671 2.57853 2.58130 2.59748 2.61235 2.62200 2.62928 2.64045 2.64720 2.65677 2.66185 2.66630 2.67260 2.68006 2.69349 2.70638 2.71950 2.72409 2.73470 2.73983 2.74198 2.75606 2.76443 2.77363 2.79768 2.80104 2.83900 2.87478 2.87603 2.87738 2.88094 2.89710 2.93132 2.93376 2.95076 2.95586 2.96147 3.00467 3.02128 3.04276 3.06330 3.07028 3.11115 3.16485 3.18057 3.19395 3.20003 3.21447 3.24049 3.25498 3.25875 3.26634 3.27142 3.30326 3.32657 3.35008 3.36984 3.40786 3.44048 3.44399 3.45007 3.45461 3.49465 3.52026 3.52699 3.72188 3.80684 3.86636 3.91980 46.88406 47.09800 47.22351 138.34736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.144152 -0.135361 0.144399 -0.096986 0.109951 0.302124 0.267273 -0.143425 -0.095325 0.131870 0.127240 -0.124306 0.130474 -0.147349 -0.143269 -0.626093 1.041447 0.033691 -0.084392 -0.120547 -0.052367 -0.185502 -0.132982 0.115947 0.113562 0.109515 -0.524807 0.070640 0.410481 -0.307005 0.136169 -0.668102 0.111026 0.109556 0.128195 0.106012 -0.312947 -0.335480 -0.338262 0.114755 0.115018 0.113205 0.140160 0.139286 -0.120547 0.228904 -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 0.008790 0.047413 0.109951 0.302124 0.267273 -0.011556 0.031915 0.006168 -0.147349 -0.143269 -0.626093 1.041447 0.033691 0.025165 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -927.7858 37.0846 50.9575 61.5544 78.5647 96.9242 105.4554 108.4787 140.3568 150.5585 183.1906 192.4127 208.8328 220.1542 227.6126 234.9597 250.5508 263.8861 280.1898 282.5191 290.6649 316.2569 325.4345 333.8893 346.6274 389.2747 398.0431 419.4844 434.5781 451.6270 474.2278 502.0048 508.8498 521.9447 530.7068 536.2249 560.1539 571.1127 581.9600 590.4198 611.2206 620.1924 638.6042 665.7747 706.1491 716.6652 718.5919 722.1247 765.9868 781.9111 787.5998 821.7184 827.1262 861.5369 867.0061 878.2183 883.6219 885.7210 945.8044 951.5869 955.7335 957.5426 970.5882 978.7483 993.1960 996.5001 998.6525 1006.4416 1015.4171 1040.4777 1046.8373 1047.7176 1059.5763 1089.4631 1109.9631 1154.7189 1161.4725 1182.5956 1185.8322 1197.7853 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