Gaussian 16 GINC-AMD27 ALLEDOS opt freq ES64L-G16RevA.03 3-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 105 105 C1[X(C17H11CsF3IN2OPd)] C1[X(C17H11CsF3IN2OPd)] RM06 GenECP FTS #p opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ genecpSCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 671.4198296 0 1 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;25,27,24,28,26,23,29,30,31,32,37;22;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNN2OPdCs2CC3C3C3C3C3CFFFHHHHI2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18;s20s21;s21;s23;s24;s25;s26;s23s27;s26;s29;s29;s29;s28;s27;s25;s24;s21s23;/rC:2.3872,4.1022,.1221;1.9563,5.08,.3323;3.738,3.9295,-.0473;4.4075,4.7889,.004;1.5016,2.9766,.0883;4.2615,2.6496,-.2915;5.3235,2.4892,-.4605;3.3639,1.5964,-.3817;3.8417,.243,-.7624;5.0403,-.266,-.2553;5.6183,.3154,.4616;5.4592,-1.527,-.6586;6.3837,-1.9496,-.2681;4.6774,-2.2411,-1.5595;4.9678,-3.231,-1.9048;3.4982,-1.6528,-2.0076;2.8525,-2.183,-2.7115;2.0372,1.7494,-.2274;3.0801,-.4504,-1.6243;.2765,3.0663,.3465;.6906,.0726,.1487;-2.4964,2.2256,.2982;-.7083,-1.3538,.2729;-1.7211,-1.2043,1.2512;-3.0537,-1.2015,.8707;-3.4074,-1.3539,-.4784;-2.4189,-1.5555,-1.4396;-1.0819,-1.6077,-1.0638;-4.8411,-1.1865,-.8497;-5.2482,.0939,-.6463;-5.086,-1.4565,-2.1298;-5.6581,-1.9446,-.1088;-.3108,-1.8148,-1.8071;-2.6878,-1.6768,-2.4872;-3.8378,-1.0695,1.6188;-1.4484,-1.0813,2.2986;1.2262,-2.4785,1.1505;/R:/0/N:12,14,3,10,6,1,25,27,24,28,16,26,9,8,5,23,29,22,30,31,32,37,19,18,20,21/E:(7,8)(9,10)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,22.2,23.2 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/241404/Gau-217143.inp" -scrdir="/scratch/uabbnc/alledos/241404/" nprocshared=32 mem=96GB #p opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ genecp SCRF 1/5=1,8=1,10=4,11=1,18=120,26=3,38=1,112=403150,158=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=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 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=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 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 opt freq 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 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 14 14 16 106 133 12 12 12 12 12 12 12 19 19 19 1 1 1 1 127 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 105.9032000 132.9054290 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 5 -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 /prod/nvhpc-24.5/gaussian/16a3/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 1 1 1 3 3 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 29 2 3 5 4 6 18 20 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 22 22 23 37 24 25 24 28 37 25 36 26 35 27 29 28 34 33 30 31 32 1.089 1.3723 1.4326 1.0906 1.4042 1.3757 1.2552 1.0873 1.3868 1.4849 1.3444 1.3974 1.343 1.089 1.3887 1.089 1.3901 1.0879 1.3919 1.0924 1.3295 2.1832 2.8979 3.8489 2.0017 2.7926 3.6433 3.519 1.416 1.411 2.4037 1.3859 1.0893 1.403 1.0918 1.3934 1.4905 1.3898 1.0884 1.0908 1.3588 1.331 1.3383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 5 18 18 22 22 20 20 20 21 21 21 21 24 24 28 22 22 23 23 25 22 22 24 24 26 25 25 27 26 26 28 23 23 27 26 26 26 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 20 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 5 5 4 6 6 18 20 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 22 22 37 23 37 21 24 25 24 25 24 28 28 37 37 23 36 25 36 36 26 35 26 35 35 27 29 29 28 34 34 27 33 33 30 31 32 31 32 32 121.7539 117.7356 120.4473 119.956 120.2031 119.8405 117.7498 122.8389 119.4069 121.7124 117.5353 120.6651 120.0417 123.0148 116.7883 120.9915 116.9154 122.0865 119.977 118.9501 121.0586 120.2864 119.0147 120.6978 121.5336 117.9046 120.5612 120.2025 123.7632 116.0337 120.8009 113.9186 122.756 118.2773 155.4633 95.0368 130.1729 79.4876 130.9865 50.998 93.7346 115.5537 46.1597 65.9637 117.872 104.7445 118.956 111.8847 118.3451 94.0614 101.4485 119.8831 119.8166 120.297 89.3867 96.168 120.4123 120.1773 119.4071 120.0106 118.0223 121.793 120.095 120.3213 119.5832 120.2704 119.5055 120.1966 110.8994 113.1877 112.686 106.2643 105.5458 107.7687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 18 18 21 21 23 23 22 22 -1 -2 174.5244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4403 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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 20 20 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 10 9 9 11 11 10 10 13 13 12 12 15 15 14 17 5 5 8 8 5 5 8 8 5 5 5 18 18 18 23 23 23 37 37 37 22 22 20 20 21 21 20 20 21 21 21 21 21 28 28 28 37 37 37 21 21 24 24 37 37 23 23 36 36 22 22 24 24 35 35 25 25 29 29 25 25 25 27 27 27 26 26 34 34 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 3 3 3 3 5 5 5 5 6 6 6 6 18 18 18 18 20 20 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 28 4 6 4 6 18 20 18 20 7 8 7 8 8 21 8 21 22 22 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 16 13 14 13 14 15 16 15 16 17 19 17 19 9 9 22 37 22 37 24 28 24 28 21 24 25 20 24 25 20 24 25 20 24 25 24 28 23 36 23 36 26 35 26 35 22 25 36 22 25 36 22 25 36 27 33 27 33 27 33 26 35 26 35 27 29 27 29 27 29 28 34 28 34 30 31 32 30 31 32 23 33 23 33 -1.4713 178.7635 -178.5143 1.7206 177.5709 -3.2023 -5.2699 173.957 178.0347 1.4083 -1.7307 -178.3571 5.7428 168.1998 -173.5116 -11.0545 159.3589 -21.4265 174.3405 -0.9828 -2.3231 -177.6464 41.0107 -138.0745 -143.3817 37.5331 -2.7364 -163.6111 -178.2016 20.9237 2.524 -178.8391 -178.4388 0.1981 178.4688 -0.6056 -179.2789 0.3475 -0.6573 178.9691 179.8415 -0.4657 -0.5337 179.1591 -179.6483 0.0537 0.0476 179.7496 0.4815 -179.8052 18.034 -141.3734 -179.8964 20.6962 -29.0923 102.8042 136.6955 -91.408 28.4955 47.4002 42.9912 -12.8032 -166.1719 -178.4875 173.7565 20.3878 8.0722 146.3406 -7.0281 -19.3437 -46.9985 87.8714 -49.4705 72.0616 -29.0391 92.4929 -108.9786 131.5005 -96.681 143.7981 49.6013 123.279 -56.0652 -78.8358 -5.1581 175.4976 137.3594 -148.9629 31.6929 -126.8116 51.2858 7.463 -174.4396 148.9543 -32.9483 0.3815 -178.9503 179.7226 0.3908 84.8098 -90.4814 2.2096 -173.0815 -178.4535 6.2554 0.0869 179.85 175.1959 -5.0411 65.7724 -174.9066 -52.2984 -109.4301 9.891 132.4992 -4.9596 176.9562 175.2756 -2.8086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 203 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00772 0.00056 0.00088 0.00266 0.00381 0.00555 0.00658 0.00816 0.00987 0.01109 0.01268 0.01412 0.01492 0.01494 0.01570 0.01637 0.01688 0.01734 0.01767 0.01933 0.02048 0.02097 0.02143 0.02231 0.02265 0.02302 0.02447 0.02491 0.02749 0.02829 0.02891 0.02929 0.03221 0.03382 0.03587 0.03744 0.04124 0.05182 0.05818 0.06327 0.06455 0.07754 0.09406 0.10191 0.10349 0.10586 0.11054 0.11206 0.11727 0.11732 0.11791 0.11843 0.12670 0.13112 0.13876 0.14953 0.15186 0.16881 0.17734 0.18260 0.18581 0.18757 0.19421 0.19681 0.21045 0.21696 0.24921 0.26207 0.26546 0.28118 0.28624 0.29420 0.31932 0.32229 0.32869 0.34667 0.35033 0.35275 0.35382 0.35625 0.35748 0.35860 0.35995 0.36108 0.36139 0.36326 0.36451 0.36572 0.37768 0.40489 0.42865 0.42978 0.43700 0.43985 0.44707 0.45365 0.47625 0.48317 0.49390 0.51692 0.52236 0.55723 0.56487 0.58135 0.64937 9.506743092e-11 0.00000000e+00 Linear search 1 2 0.00016441 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.05781 2.59008 2.71882 2.06113 2.65503 2.60883 2.37070 2.05467 2.61945 2.80545 2.54535 2.64187 2.54018 2.05582 2.62210 2.05751 2.62684 2.05528 2.62571 2.06420 2.51810 4.14283 5.61767 6.72191 3.77689 5.41656 7.45893 7.04356 2.67421 2.67077 4.38963 2.62869 2.05605 2.63963 2.05970 2.64746 2.81136 2.61978 2.05783 2.05730 2.57171 2.52460 2.52605 2.12577 2.04687 2.11050 2.09599 2.09779 2.08938 2.04301 2.14580 2.09429 2.11756 2.05196 2.11330 2.10471 2.14659 2.03181 2.11403 2.04588 2.12320 2.09325 2.08175 2.10771 2.09937 2.07703 2.10673 2.12273 2.05685 2.10355 2.09810 2.16067 2.02439 2.11498 2.05580 2.11037 2.06675 1.95915 1.40079 2.33499 1.60977 2.53899 0.99354 1.34625 1.63715 0.72341 1.07168 1.78231 1.92653 2.08809 2.02633 2.04765 1.53671 1.95752 2.08792 2.09107 2.10406 1.40749 1.77370 2.09859 2.09081 2.09366 2.09992 2.08044 2.09985 2.09778 2.09315 2.09222 2.09162 2.08827 2.10324 1.93855 1.97229 1.96966 1.84929 1.84430 1.88123 3.01056 3.17461 -0.01031 3.13856 3.12109 -0.01323 -3.09918 0.05663 0.05216 -3.07522 3.09319 -0.01954 -0.04116 3.12930 -0.05927 3.01438 3.06855 -0.14099 2.13630 -0.99067 3.14133 0.01295 0.02853 -3.09985 0.58055 -2.57383 -2.57342 0.55539 0.02824 -3.04329 -3.10065 0.11100 0.03114 3.13998 -3.09710 0.01174 3.13917 -0.01528 -3.12856 0.00122 -0.02000 3.10978 -3.14059 -0.00975 -0.01086 3.11997 -3.12836 0.00639 0.00260 3.13734 0.00616 3.14118 0.86754 -2.15851 -2.34180 0.91533 -0.19450 2.00909 2.91949 -1.16011 1.12756 1.82142 2.03502 -0.71785 -2.63134 -2.74999 2.39073 0.47724 0.35858 2.27637 0.36288 0.24423 -1.04994 1.18880 -1.64916 0.47221 -0.70576 1.41562 -2.73805 1.47049 -1.88695 2.32159 0.89714 2.05745 -1.10203 -1.23463 -0.07432 3.04938 2.42904 -2.69383 0.42987 -1.98395 1.14706 0.07509 -3.07708 2.68839 -0.46379 0.03901 -3.11933 -3.08456 0.04029 1.44234 -1.61681 -0.00401 -3.06316 -3.12882 0.09521 0.00462 3.13754 3.06285 -0.08742 1.41789 -2.78970 -0.64958 -1.64126 0.43434 2.57445 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0.00000 0.00000 0.00000 0.00000 2.05781 2.59008 2.71882 2.06113 2.65502 2.60883 2.37071 2.05467 2.61945 2.80545 2.54536 2.64187 2.54017 2.05582 2.62210 2.05751 2.62685 2.05528 2.62571 2.06420 2.51810 4.14285 5.61760 6.72203 3.77687 5.41653 7.45887 7.04357 2.67421 2.67076 4.38979 2.62869 2.05605 2.63963 2.05970 2.64746 2.81136 2.61978 2.05783 2.05730 2.57170 2.52460 2.52605 2.12577 2.04687 2.11050 2.09599 2.09779 2.08938 2.04302 2.14579 2.09430 2.11755 2.05196 2.11330 2.10471 2.14659 2.03182 2.11403 2.04588 2.12320 2.09326 2.08175 2.10770 2.09937 2.07703 2.10673 2.12273 2.05685 2.10355 2.09810 2.16067 2.02439 2.11498 2.05577 2.11041 2.06675 1.95912 1.40076 2.33501 1.60973 2.53898 0.99352 1.34624 1.63715 0.72342 1.07169 1.78237 1.92656 2.08809 2.02629 2.04766 1.53672 1.95747 2.08792 2.09107 2.10406 1.40756 1.77367 2.09859 2.09081 2.09365 2.09992 2.08043 2.09987 2.09777 2.09316 2.09222 2.09163 2.08827 2.10324 1.93857 1.97229 1.96966 1.84930 1.84430 1.88123 3.01049 3.17460 -0.01031 3.13856 3.12108 -0.01324 -3.09916 0.05667 0.05220 -3.07516 3.09318 -0.01955 -0.04117 3.12928 -0.05931 3.01442 3.06849 -0.14096 2.13620 -0.99076 3.14135 0.01297 0.02854 -3.09983 0.58041 -2.57396 -2.57356 0.55525 0.02825 -3.04336 -3.10064 0.11093 0.03116 3.14000 -3.09709 0.01175 3.13916 -0.01528 -3.12857 0.00120 -0.02001 3.10977 -3.14058 -0.00975 -0.01086 3.11997 -3.12836 0.00640 0.00260 3.13736 0.00615 3.14117 0.86754 -2.15842 -2.34172 0.91550 -0.19447 2.00915 2.91964 -1.15993 1.12761 1.82149 2.03508 -0.71788 -2.63137 -2.75004 2.39070 0.47722 0.35855 2.27622 0.36274 0.24407 -1.04991 1.18888 -1.64912 0.47225 -0.70572 1.41565 -2.73800 1.47054 -1.88691 2.32162 0.89715 2.05750 -1.10196 -1.23471 -0.07436 3.04936 2.42902 -2.69382 0.42991 -1.98403 1.14699 0.07512 -3.07706 2.68834 -0.46384 0.03904 -3.11931 -3.08455 0.04028 1.44235 -1.61683 -0.00401 -3.06318 -3.12881 0.09520 0.00461 3.13752 3.06286 -0.08741 1.41762 -2.78996 -0.64985 -1.64156 0.43405 2.57416 -0.04035 3.11192 3.10992 -0.02100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000794 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.153061e-10 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 1 1 1 3 3 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 29 2 3 5 4 6 18 20 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 22 22 23 37 24 25 24 28 37 25 36 26 35 27 29 28 34 33 30 31 32 1.0889 1.3706 1.4387 1.0907 1.405 1.3805 1.2545 1.0873 1.3862 1.4846 1.3469 1.398 1.3442 1.0879 1.3876 1.0888 1.3901 1.0876 1.3895 1.0923 1.3325 2.1923 2.9727 3.5571 1.9986 2.8663 3.9471 3.7273 1.4151 1.4133 2.3229 1.391 1.088 1.3968 1.0899 1.401 1.4877 1.3863 1.089 1.0887 1.3609 1.336 1.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 5 18 18 22 22 20 20 20 21 21 21 21 24 24 28 22 22 23 23 25 22 22 24 24 26 25 25 27 26 26 28 23 23 27 26 26 26 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 20 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 5 5 4 6 6 18 20 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 22 22 37 23 37 21 24 25 24 25 24 28 28 37 37 23 36 25 36 36 26 35 26 35 35 27 29 29 28 34 34 27 33 33 30 31 32 31 32 32 121.7979 117.2768 120.9228 120.0915 120.1944 119.7129 117.0561 122.9451 119.9938 121.3272 117.5685 121.0832 120.5913 122.9905 116.4142 121.125 117.2201 121.6507 119.9346 119.2756 120.7629 120.2848 119.0052 120.7065 121.6236 117.8488 120.5247 120.2124 123.7973 115.9893 121.1795 117.7884 120.9154 118.4159 112.251 80.2593 133.7849 92.2332 145.4732 56.9255 77.1345 93.8017 41.4484 61.4027 102.1191 110.3818 119.6389 116.1001 117.3216 88.0472 112.1579 119.6292 119.8093 120.5536 80.6434 101.6254 120.2404 119.7947 119.9579 120.3165 119.2007 120.3127 120.1937 119.9289 119.8756 119.8413 119.6492 120.5067 111.0709 113.004 112.8533 105.9567 105.6708 107.7863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 18 21 23 22 -1 172.4926 -DE/DX|=|0.0 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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 20 20 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 10 9 9 11 11 10 10 13 13 12 12 15 15 14 17 5 5 8 8 5 5 8 8 5 5 5 18 18 18 23 23 23 37 37 37 22 22 20 20 21 21 20 20 21 21 21 21 21 28 28 28 37 37 37 21 21 24 24 37 37 23 23 36 36 22 22 24 24 35 35 25 25 29 29 25 25 25 27 27 27 26 26 34 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 3 3 3 3 5 5 5 5 6 6 6 6 18 18 18 18 20 20 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 4 6 4 6 18 20 18 20 7 8 7 8 8 21 8 21 22 22 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 16 13 14 13 14 15 16 15 16 17 19 17 19 9 9 22 37 22 37 24 28 24 28 21 24 25 20 24 25 20 24 25 20 24 25 24 28 23 36 23 36 26 35 26 35 22 25 36 22 25 36 22 25 36 27 33 27 33 27 33 26 35 26 35 27 29 27 29 27 29 28 34 28 34 30 31 32 30 31 32 23 33 23 -0.5905 179.826 178.8255 -0.758 -177.5701 3.2444 2.9883 -176.1971 177.2268 -1.1194 -2.3583 179.2956 -3.3961 172.7114 175.8147 -8.0779 122.4011 -56.7613 179.9851 0.7422 1.6347 -177.6082 33.263 -147.4696 -147.446 31.8213 1.6182 -174.3677 -177.6541 6.36 1.784 179.9075 -177.4506 0.6729 179.8612 -0.8756 -179.2534 0.0696 -1.1459 178.1771 -179.9425 -0.5588 -0.6224 178.7613 -179.242 0.3659 0.1487 179.7566 0.3532 179.9762 49.7063 -123.6737 -134.1755 52.4446 -11.1439 115.1122 167.2747 -66.4692 64.6042 104.3595 116.5981 -41.1295 -150.7645 -157.5629 136.9788 27.3438 20.5454 130.4265 20.7916 13.9931 -60.1569 68.113 -94.49 27.0559 -40.437 81.1089 -156.879 84.2527 -108.1142 133.0175 51.4022 117.8832 -63.1418 -70.7393 -4.2583 174.7167 139.1737 -154.3453 24.6297 -113.672 65.7217 4.3024 -176.3039 154.0332 -26.5731 2.2352 -178.7245 -176.7321 2.3082 82.64 -92.6362 -0.2297 -175.506 -179.2685 5.4553 0.2649 179.7677 175.4883 -5.0089 81.239 -159.8378 -37.2183 -94.0374 24.8857 147.5053 -2.3118 178.2997 178.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 21 S 1 1.00 2.7870000000e+00 1.0000000000e+00 S 1 1.00 1.9650000000e+00 1.0000000000e+00 S 1 1.00 6.2430000000e-01 1.0000000000e+00 S 1 1.00 1.4960000000e-01 1.0000000000e+00 S 1 1.00 4.3600000000e-02 1.0000000000e+00 P 1 1.00 5.9990000000e+00 1.0000000000e+00 P 1 1.00 1.4430000000e+00 1.0000000000e+00 P 1 1.00 5.2640000000e-01 1.0000000000e+00 P 1 1.00 8.9900000000e-02 1.0000000000e+00 P 1 1.00 2.6200000000e-02 1.0000000000e+00 D 2 1.00 6.0910000000e+00 1.7190000000e+00 3.7614600000e-02 5.2004790000e-01 D 1 1.00 6.0560000000e-01 1.0000000000e+00 D 1 1.00 1.8830000000e-01 1.0000000000e+00 F 1 1.00 1.4720000000e+00 1.0000000000e+00 22 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 37 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 1 3 5 6 8 9 10 12 14 16 23 24 25 26 27 28 29 30 31 32 2 4 7 11 13 15 17 33 34 35 36 20 18 19 6-31G* 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 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 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 46 18 F and up 0 1 2 2 2 598.3336444 162.4298290 51.5714771 16.4888260 5.8287656 -0.05631770 -20.12880360 -105.81979230 -42.57333450 -3.61650860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 73.3806304 14.7550438 17.8350204 12.7111477 9.3292063 3.00036510 32.43500930 459.08303830 -868.06290290 514.47260980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 55.6689877 64.2337771 17.6254952 11.9058155 8.5100832 4.95930990 21.17110290 605.05600920 -726.96418460 396.32748830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 49.9994728 39.7477547 11.4321366 9.1790080 7.5624429 3.05087450 22.25065800 674.83576980 -1040.85540480 505.93751470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 9 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 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 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 1 332 IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 37 37 37 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671.4198296 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;25,27,24,28,26,23,29,30,31,32,37;22;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNN2OPdCs2CC3C3C3C3C3CFFFHHHHI2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18;s20s21;s21;s23;s24;s25;s26;s23s27;s26;s29;s29;s29;s28;s27;s25;s24;s21s23;/rC:2.3872,4.1022,.1221;1.9563,5.0799,.3323;3.738,3.9295,-.0473;4.4075,4.7889,.0041;1.5016,2.9765,.0883;4.2615,2.6496,-.2915;5.3235,2.4892,-.4605;3.3639,1.5964,-.3817;3.8417,.243,-.7624;5.0403,-.2659,-.2553;5.6183,.3154,.4616;5.4592,-1.527,-.6586;6.3837,-1.9496,-.2681;4.6774,-2.2411,-1.5595;4.9678,-3.231,-1.9048;3.4982,-1.6528,-2.0076;2.8525,-2.183,-2.7115;2.0372,1.7494,-.2274;3.0801,-.4504,-1.6243;.2765,3.0663,.3465;.6906,.0726,.1487;-2.4964,2.2256,.2982;-.7083,-1.3538,.2729;-1.7211,-1.2043,1.2512;-3.0537,-1.2015,.8707;-3.4074,-1.3539,-.4784;-2.4189,-1.5555,-1.4396;-1.0819,-1.6077,-1.0638;-4.8411,-1.1865,-.8497;-5.2482,.0939,-.6463;-5.086,-1.4565,-2.1298;-5.6581,-1.9446,-.1088;-.3108,-1.8148,-1.8071;-2.6878,-1.6768,-2.4872;-3.8378,-1.0695,1.6188;-1.4484,-1.0813,2.2986;1.2262,-2.4785,1.1506;/R:/0/N:12,14,3,10,6,1,25,27,24,28,16,26,9,8,5,23,29,22,30,31,32,37,19,18,20,21/E:(7,8)(9,10)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,22.2,23.2 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8.309728 9.652862 10.424734 10.114416 11.189536 9.334833 9.881238 7.956486 7.409213 6.948201 7.381221 6.096752 5.691978 3.510620 4.871350 4.338991 3.113686 2.349697 3.239742 4.427329 1.360889 0.000000 9.640641 10.070846 10.466179 11.478593 8.309174 10.169030 10.963517 8.961482 8.873773 10.096844 10.999343 10.275073 11.299184 9.272044 9.596681 7.964609 7.186759 7.996041 7.736951 7.616655 6.338643 5.134638 4.983264 4.761188 3.613440 2.356161 2.767332 4.146443 1.335961 2.153238 0.000000 9.388589 9.656200 10.411417 11.410899 8.048752 10.323361 11.243832 9.152779 9.308463 10.570586 11.353212 10.932452 11.962263 10.103955 10.557882 8.797679 8.195633 7.989053 8.356287 7.120377 6.346538 5.110670 4.981812 4.169874 2.799830 2.354740 3.585906 4.733742 1.336728 2.149790 2.159317 0.000000 7.333918 8.178841 7.673298 8.738312 6.033650 6.859129 7.411723 5.501224 4.822273 5.760035 6.759850 5.667483 6.626020 4.601250 4.906408 3.415759 2.647402 5.016227 3.568160 6.018421 3.155812 4.871846 2.169091 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4.325460 4.980486 2.486022 0.000000 6.857503 7.677960 7.187572 8.223121 5.639289 6.432050 7.015287 5.137757 4.592057 5.176041 5.877870 5.244111 5.999976 4.742535 5.194192 4.101711 4.099558 4.660269 4.029100 5.705334 2.866319 6.137454 2.322893 3.207925 4.486103 5.007630 4.495781 3.225978 6.489112 7.181515 7.093353 7.053102 3.281792 5.325150 5.308643 3.245076 0.000000 C17H11CsF3IN2OPd 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 0 671.4198296 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;25,27,24,28,26,23,29,30,31,32,37;22;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNN2OPdCs2CC3C3C3C3C3CFFFHHHHI2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18;s20s21;s21;s23;s24;s25;s26;s23s27;s26;s29;s29;s29;s28;s27;s25;s24;s21s23;/rC:-2.4389,3.7726,-1.355;-2.1307,4.6102,-1.9789;-3.6569,3.7498,-.7268;-4.3446,4.5893,-.8364;-1.5079,2.6864,-1.2025;-4.0217,2.6499,.0677;-4.9639,2.632,.61;-3.1205,1.6011,.164;-3.4372,.4059,.9856;-4.75,-.0583,1.1099;-5.5554,.4415,.5761;-5.0023,-1.1804,1.8862;-6.0168,-1.5633,1.9845;-3.9402,-1.813,2.5218;-4.0892,-2.6957,3.1395;-2.6668,-1.2894,2.3346;-1.8029,-1.7633,2.806;-1.9232,1.604,-.453;-2.4092,-.2155,1.589;-.3575,2.6986,-1.7026;-.6274,-.1638,-.4055;1.7658,2.357,.3497;.7602,-1.6018,-.3698;1.6474,-1.184,-1.39;2.9652,-.8735,-1.0708;3.4241,-1.0178,.2406;2.5605,-1.4715,1.2461;1.2443,-1.7861,.9452;4.8068,-.5845,.5775;4.8624,.7601,.7804;5.271,-1.1445,1.6981;5.6831,-.8388,-.3993;.5764,-2.1653,1.7167;2.9259,-1.5853,2.2656;3.6453,-.5315,-1.8509;1.2987,-1.1242,-2.4189;-1.0218,-2.9297,-1.0458;/R:/0/N:12,14,3,10,6,1,25,27,24,28,16,26,9,8,5,23,29,22,30,31,32,37,19,18,20,21/E:(7,8)(9,10)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,22.2,23.2 0.1427438 0.0936011 0.0668984 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 37 MxSgA2= 37. 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 53. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 431 431 431 431 431 MxSgAt= 37 MxSgA2= 37. 1 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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 53. Defaulting to unpruned grid for atomic number 46. 11601 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 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= 710000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 1.63D-01 1.24D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 2.14D-02 2.46D-02. 108 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 2.68D-04 1.77D-03. 108 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 2.05D-06 1.73D-04. 108 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.22D-08 1.12D-05. 108 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 4.45D-11 5.21D-07. 88 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 1.07D-13 3.48D-08. 2 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 2.10D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 738 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 523.008 16.873 455.315 35.259 -25.942 299.605 2.74438537e+00 1.33556288e+00 -1.59941752e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 1 6 1 6 6 1 6 6 6 1 6 1 6 1 6 1 7 7 8 46 55 6 6 6 6 6 6 6 9 9 9 1 1 1 1 53 0.003125869 0.000472475 0.000465605 -0.000137091 -0.000224410 -0.000178023 -0.000741082 0.000577040 0.000512719 0.000194619 -0.000017529 -0.000076188 0.001248766 -0.001793073 0.000105215 -0.000848129 -0.000585391 -0.000119147 0.000036859 0.000238860 -0.000155778 0.001539858 0.000579658 -0.006399033 0.000170578 -0.000072519 -0.000828008 -0.000269631 -0.000224469 0.000027308 -0.000214137 -0.000307634 -0.000222515 -0.000284915 -0.000244939 -0.000307934 0.000013878 -0.000043204 -0.000023940 0.000146486 0.000337616 0.000142262 -0.000027445 0.000043892 0.000076857 0.001030529 -0.000961448 0.000456578 -0.000093828 -0.000173138 0.000051963 0.000188078 -0.000065451 0.008639676 -0.000360319 0.001466760 0.001182484 -0.004508696 -0.000315445 -0.000769113 0.000564390 -0.005394643 0.000338476 -0.000454905 0.000136854 -0.001563374 -0.007806257 0.003641858 -0.000343050 0.000318024 0.000136361 -0.001513082 0.000125279 -0.000307410 -0.000688780 -0.001143034 0.001765569 0.001644898 -0.000897192 -0.000429644 -0.001145445 0.003000267 0.000874129 0.000598563 0.001217573 -0.000632209 0.001164350 0.001013148 0.000858606 0.001061478 -0.000078596 -0.001224392 -0.002647992 -0.000103361 -0.000086321 0.000564469 -0.000143436 0.000257223 0.000498241 -0.000660404 -0.000379394 0.000053929 0.000329881 0.000032416 0.000139647 0.000479906 -0.000040174 -0.000167522 0.004028468 0.002103523 -0.000575794 0.008639676 0.001725543 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -1296.09601611880 -1296.09601692073 -0.000000801924 -1296.09601693112 -0.000000010392 -1296.09601693169 -0.000000000571 -1296.09601693386 -0.000000002165 -1296.09601693415 -0.000000000292 -1296.09601693403 0.000000000118 -1296.09601693 7 1.186043000651e+03 -7.904550064504e+03 2.969803119007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884505045 LenY= 12884315379 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 /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT134856.700S Sat May 3 21:02:11 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 37 C C C C C C C C C C N N O Pd Cs C C C C C C C F F F I -0.127327 0.026518 0.595172 -0.102303 0.293299 0.182834 0.000418 0.038013 0.007731 0.168099 -0.599065 -0.382128 -0.678844 0.007566 0.921722 -0.381090 0.069388 -0.042468 -0.075200 0.010121 0.104127 0.949238 -0.336676 -0.313349 -0.316210 -0.019587 -0.00000 -24.82806 -24.82596 -24.82405 -19.14388 -14.40377 -14.37732 -10.50697 -10.30292 -10.29652 -10.28851 -10.28243 -10.27326 -10.26960 -10.26688 -10.26673 -10.26462 -10.26311 -10.26177 -10.25332 -10.25302 -10.24137 -10.22190 -10.21759 -3.26451 -2.01457 -1.99560 -1.98947 -1.35278 -1.26896 -1.26206 -0.99856 -0.99110 -0.95696 -0.90393 -0.88445 -0.81163 -0.80157 -0.78454 -0.78248 -0.76944 -0.72187 -0.71825 -0.66318 -0.64784 -0.63742 -0.63660 -0.62342 -0.61434 -0.60441 -0.59469 -0.58540 -0.57641 -0.52755 -0.51205 -0.51019 -0.50867 -0.49591 -0.49367 -0.49199 -0.48470 -0.48222 -0.47600 -0.47199 -0.46486 -0.45941 -0.45157 -0.44918 -0.43417 -0.43143 -0.42845 -0.42177 -0.41126 -0.40858 -0.40243 -0.40038 -0.39690 -0.38584 -0.37202 -0.36399 -0.35623 -0.34686 -0.32258 -0.32115 -0.29994 -0.28802 -0.28674 -0.28234 -0.27804 -0.26935 -0.26118 -0.25577 -0.23028 -0.21784 -0.21291 -0.21086 -0.19626 -0.19103 -0.18222 -0.05229 -0.04233 -0.03133 -0.02822 -0.02699 -0.02000 -0.01517 -0.01186 -0.00534 0.01887 0.02256 0.02738 0.03007 0.03486 0.05070 0.05302 0.06277 0.08859 0.11947 0.12687 0.13179 0.13605 0.14266 0.15204 0.15782 0.16033 0.16418 0.16814 0.17511 0.18943 0.20327 0.20411 0.21251 0.22273 0.22552 0.23854 0.24391 0.24922 0.26610 0.27457 0.28947 0.29564 0.29807 0.30311 0.31360 0.32273 0.33060 0.33750 0.34849 0.36126 0.36524 0.36675 0.38219 0.39714 0.40760 0.42034 0.42591 0.44387 0.47960 0.48773 0.49402 0.49910 0.50643 0.51957 0.53134 0.53763 0.54265 0.54595 0.55983 0.56432 0.56802 0.57696 0.57879 0.59054 0.59462 0.59994 0.60474 0.60840 0.61550 0.62054 0.62464 0.62956 0.63088 0.63584 0.64035 0.64299 0.65049 0.65256 0.65740 0.66719 0.67775 0.68939 0.69788 0.70356 0.70870 0.72030 0.72392 0.72802 0.74492 0.75822 0.77012 0.78768 0.79280 0.79798 0.80498 0.80922 0.81322 0.82200 0.83077 0.84142 0.84536 0.86051 0.86632 0.88256 0.88517 0.89803 0.91749 0.92037 0.93382 0.94297 0.95084 0.96647 0.97129 0.97466 0.99860 1.00064 1.00802 1.01498 1.02433 1.03530 1.04511 1.05850 1.08429 1.09219 1.10677 1.11252 1.11776 1.13329 1.13648 1.14354 1.15348 1.15719 1.16143 1.17589 1.19472 1.20948 1.21710 1.22583 1.23374 1.25117 1.27215 1.27724 1.29426 1.30717 1.31623 1.33125 1.33475 1.34084 1.34959 1.35327 1.38737 1.39088 1.40023 1.40234 1.41347 1.42174 1.43590 1.44425 1.46145 1.47030 1.47799 1.48297 1.49087 1.49414 1.50690 1.51193 1.52059 1.53765 1.57367 1.60963 1.61869 1.63302 1.66498 1.67354 1.67730 1.69590 1.71259 1.71945 1.72292 1.73981 1.75758 1.76291 1.78012 1.78925 1.79497 1.80958 1.83181 1.84453 1.85155 1.85509 1.86016 1.87083 1.88524 1.89184 1.89611 1.89936 1.90877 1.92321 1.93353 1.96876 1.97930 1.99051 1.99763 2.01038 2.02320 2.02693 2.03611 2.03774 2.04394 2.05049 2.06584 2.08750 2.10087 2.10316 2.10786 2.11398 2.11733 2.12960 2.14111 2.14471 2.15502 2.17654 2.18995 2.19192 2.19329 2.20236 2.21891 2.24104 2.25295 2.25585 2.26453 2.29430 2.31051 2.32103 2.32425 2.33242 2.34845 2.35616 2.41359 2.42916 2.44366 2.47882 2.49624 2.52219 2.55177 2.56126 2.58085 2.59071 2.59525 2.59730 2.63476 2.64443 2.64919 2.65522 2.65676 2.65966 2.66455 2.67208 2.67910 2.68631 2.70021 2.70657 2.71582 2.72021 2.72492 2.72686 2.74359 2.77020 2.78327 2.79283 2.80320 2.82117 2.85408 2.87147 2.89777 2.91890 2.93814 2.95154 2.96841 3.00958 3.05423 3.05450 3.08074 3.09186 3.09573 3.12625 3.14446 3.19708 3.21528 3.29318 3.33218 3.35969 3.46726 11.69474 23.62760 23.66996 23.84541 44.45022 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 C H C H C C H C C C H C H C H C H N N O Pd Cs C C C C C C C F F F H H H H I -0.273804 0.152167 -0.138124 0.162902 0.548177 -0.261468 0.151780 0.299495 0.196442 -0.180217 0.183074 -0.145639 0.187676 -0.173603 0.183032 0.008762 0.168574 -0.599311 -0.393923 -0.650610 -0.007912 0.910325 -0.463240 -0.081154 -0.218377 -0.083643 -0.201457 -0.080319 0.945606 -0.335974 -0.316138 -0.314904 0.188321 0.190570 0.196075 0.215585 0.031255 -0.00000 1.34427365e+00 1.61558459e+00 2.47703096e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4168 4.1064 6.2960 8.2569 -175.9469 -180.5617 -188.7788 21.7127 -8.1060 3.6291 5.8156 1.2008 -7.0163 21.7127 -8.1060 3.6291 -66.1099 25.3968 -33.4872 68.8059 15.5286 2.2302 55.1922 -43.5094 30.1039 26.3718 -9699.8316 -4493.4117 -1702.5733 676.8057 -72.9717 616.0494 258.0957 177.7170 241.7299 -2227.7818 -1903.5211 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AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;25,27,24,28,26,23,29,30,31,32,37;22;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNN2OPdCs2CC3C3C3C3C3CFFFHHHHI2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18;s20s21;s21;s23;s24;s25;s26;s23s27;s26;s29;s29;s29;s28;s27;s25;s24;s21s23;/rC:2.2938,4.029,.6155;1.8909,4.9644,1.0008;3.5775,3.9352,.1443;4.2237,4.8139,.1391;1.418,2.8875,.6074;4.064,2.7101,-.342;5.0636,2.6251,-.761;3.2101,1.6189,-.3007;3.6548,.2924,-.7973;4.9855,-.1171,-.6721;5.7081,.5289,-.178;5.3588,-1.3659,-1.148;6.3882,-1.7064,-1.048;4.3971,-2.177,-1.7391;4.6425,-3.1636,-2.1257;3.0964,-1.6938,-1.8124;2.3076,-2.3041,-2.2579;1.9488,1.6919,.1663;2.7228,-.499,-1.356;.2168,2.9468,.9642;.7177,-.1104,.3715;-1.6396,2.0552,-1.1797;-.6152,-1.5937,.5049;-1.6278,-1.0122,1.3044;-2.907,-.8491,.7828;-3.204,-1.2988,-.5058;-2.2156,-1.9134,-1.2857;-.9357,-2.0846,-.7811;-4.549,-1.0232,-1.0788;-4.6179,.2403,-1.5796;-4.862,-1.8371,-2.091;-5.5268,-1.1057,-.1711;-.1712,-2.5861,-1.3721;-2.455,-2.2651,-2.2881;-3.6835,-.3825,1.3889;-1.4046,-.712,2.326;1.1112,-2.6464,1.6482;/R:/0/N:12,14,3,10,6,1,25,27,24,28,16,26,9,8,5,23,29,22,30,31,32,37,19,18,20,21/E:(7,8)(9,10)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,22.2,23.2 Gaussian 16 GINC-AMD27 ALLEDOS opt freq ES64L-G16RevA.03 105 C1[X(C17H11CsF3IN2OPd)] RM06 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/GenECP 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 0 671.4198296 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;25,27,24,28,26,23,29,30,31,32,37;22;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNN2OPdCs2CC3C3C3C3C3CFFFHHHHI2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18;s20s21;s21;s23;s24;s25;s26;s23s27;s26;s29;s29;s29;s28;s27;s25;s24;s21s23;/rC:2.2938,4.029,.6155;1.8909,4.9644,1.0008;3.5775,3.9352,.1443;4.2237,4.8139,.1391;1.418,2.8875,.6074;4.064,2.7101,-.342;5.0636,2.6251,-.761;3.2101,1.6189,-.3007;3.6548,.2924,-.7973;4.9855,-.1171,-.6721;5.7081,.5289,-.178;5.3588,-1.3659,-1.148;6.3882,-1.7064,-1.048;4.3971,-2.177,-1.7391;4.6425,-3.1636,-2.1257;3.0964,-1.6938,-1.8124;2.3076,-2.3041,-2.2579;1.9488,1.6919,.1663;2.7228,-.499,-1.3559;.2168,2.9468,.9642;.7177,-.1104,.3715;-1.6396,2.0552,-1.1797;-.6152,-1.5937,.5049;-1.6278,-1.0122,1.3044;-2.907,-.8491,.7828;-3.204,-1.2988,-.5058;-2.2156,-1.9134,-1.2857;-.9357,-2.0846,-.7811;-4.549,-1.0232,-1.0788;-4.6179,.2403,-1.5796;-4.862,-1.8371,-2.091;-5.5268,-1.1057,-.1711;-.1712,-2.5861,-1.3721;-2.455,-2.2651,-2.2881;-3.6835,-.3825,1.3889;-1.4046,-.712,2.326;1.1112,-2.6464,1.6482;/R:/0/N:12,14,3,10,6,1,25,27,24,28,16,26,9,8,5,23,29,22,30,31,32,37,19,18,20,21/E:(7,8)(9,10)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,22.2,23.2 opt freq 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 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 14 14 16 106 133 12 12 12 12 12 12 12 19 19 19 1 1 1 1 127 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 105.9032000 132.9054290 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 5 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 237.3600000 0.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/241404/Gau-217144.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 1 1 1 3 3 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 29 2 3 5 4 6 18 20 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 22 22 23 37 24 25 24 28 37 25 36 26 35 27 29 28 34 33 30 31 32 1.0889 1.3706 1.4387 1.0907 1.405 1.3805 1.2545 1.0873 1.3862 1.4846 1.3469 1.398 1.3442 1.0879 1.3876 1.0888 1.3901 1.0876 1.3895 1.0923 1.3325 2.1923 2.9727 3.5571 1.9986 2.8663 3.9471 3.7273 1.4151 1.4133 2.3229 1.391 1.088 1.3968 1.0899 1.401 1.4877 1.3863 1.089 1.0887 1.3609 1.336 1.3367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 5 18 18 22 22 20 20 20 21 21 21 21 24 24 28 22 22 23 23 25 22 22 24 24 26 25 25 27 26 26 28 23 23 27 26 26 26 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 20 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 5 5 4 6 6 18 20 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 22 22 37 23 37 21 24 25 24 25 24 28 28 37 37 23 36 25 36 36 26 35 26 35 35 27 29 29 28 34 34 27 33 33 30 31 32 31 32 32 121.7979 117.2768 120.9228 120.0915 120.1944 119.7129 117.0561 122.9451 119.9938 121.3272 117.5685 121.0832 120.5913 122.9905 116.4142 121.125 117.2201 121.6507 119.9346 119.2756 120.7629 120.2848 119.0052 120.7065 121.6236 117.8488 120.5247 120.2124 123.7973 115.9893 121.1795 117.7884 120.9154 118.4159 112.251 80.2593 133.7849 92.2332 145.4732 56.9255 77.1345 93.8017 41.4484 61.4027 102.1191 110.3818 119.6389 116.1001 117.3216 88.0472 112.1579 119.6292 119.8093 120.5536 80.6434 101.6254 120.2404 119.7947 119.9579 120.3165 119.2007 120.3127 120.1937 119.9289 119.8756 119.8413 119.6492 120.5067 111.0709 113.004 112.8533 105.9567 105.6708 107.7863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 18 18 21 21 23 23 22 22 -1 -2 172.4926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8917 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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 20 20 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 10 9 9 11 11 10 10 13 13 12 12 15 15 14 17 5 5 8 8 5 5 8 8 5 5 5 18 18 18 23 23 23 37 37 37 22 22 20 20 21 21 20 20 21 21 21 21 21 28 28 28 37 37 37 21 21 24 24 37 37 23 23 36 36 22 22 24 24 35 35 25 25 29 29 25 25 25 27 27 27 26 26 34 34 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 3 3 3 3 5 5 5 5 6 6 6 6 18 18 18 18 20 20 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 28 4 6 4 6 18 20 18 20 7 8 7 8 8 21 8 21 22 22 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 16 13 14 13 14 15 16 15 16 17 19 17 19 9 9 22 37 22 37 24 28 24 28 21 24 25 20 24 25 20 24 25 20 24 25 24 28 23 36 23 36 26 35 26 35 22 25 36 22 25 36 22 25 36 27 33 27 33 27 33 26 35 26 35 27 29 27 29 27 29 28 34 28 34 30 31 32 30 31 32 23 33 23 33 -0.5905 179.826 178.8255 -0.758 -177.5701 3.2444 2.9883 -176.1971 177.2268 -1.1194 -2.3583 179.2956 -3.3961 172.7114 175.8147 -8.0779 122.4011 -56.7613 179.9851 0.7422 1.6347 -177.6082 33.263 -147.4696 -147.446 31.8213 1.6182 -174.3677 -177.6541 6.36 1.784 179.9075 -177.4506 0.6729 179.8612 -0.8756 -179.2534 0.0696 -1.1459 178.1771 -179.9425 -0.5588 -0.6224 178.7613 -179.242 0.3659 0.1487 179.7566 0.3532 179.9762 49.7063 -123.6737 -134.1755 52.4446 -11.1439 115.1122 167.2747 -66.4692 64.6042 104.3595 116.5981 -41.1295 -150.7645 -157.5629 136.9788 27.3438 20.5454 130.4265 20.7916 13.9931 -60.1569 68.113 -94.49 27.0559 -40.437 81.1089 -156.879 84.2527 -108.1142 133.0175 51.4022 117.8832 -63.1418 -70.7393 -4.2583 174.7167 139.1737 -154.3453 24.6297 -113.672 65.7217 4.3024 -176.3039 154.0332 -26.5731 2.2352 -178.7245 -176.7321 2.3082 82.64 -92.6362 -0.2297 -175.506 -179.2685 5.4553 0.2649 179.7677 175.4883 -5.0089 81.239 -159.8378 -37.2183 -94.0374 24.8857 147.5053 -2.3118 178.2997 178.1851 -1.2033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00510 0.00067 0.00109 0.00220 0.00373 0.00470 0.00559 0.00769 0.01056 0.01214 0.01344 0.01364 0.01456 0.01478 0.01534 0.01591 0.01655 0.01732 0.01748 0.01757 0.01919 0.02053 0.02063 0.02107 0.02235 0.02281 0.02447 0.02486 0.02693 0.02753 0.02859 0.02929 0.02975 0.03488 0.03528 0.03767 0.04249 0.05066 0.05193 0.06426 0.07237 0.07636 0.09215 0.10241 0.10369 0.10633 0.11039 0.11418 0.11643 0.11791 0.11816 0.11923 0.13034 0.13235 0.14018 0.15084 0.15479 0.17112 0.18168 0.18576 0.18852 0.19454 0.19789 0.19832 0.21223 0.21902 0.26176 0.26568 0.27612 0.28220 0.29380 0.29714 0.32073 0.32951 0.33360 0.34638 0.35347 0.35560 0.35740 0.35815 0.35888 0.36071 0.36168 0.36171 0.36335 0.36388 0.36421 0.37992 0.38268 0.39995 0.42880 0.43406 0.43852 0.44515 0.45332 0.45667 0.48276 0.48771 0.50727 0.52004 0.53268 0.55714 0.56288 0.63061 0.65902 R26 R31 D91 D90 A45 1 0.44914 -0.32070 0.27819 0.24623 -0.21596 D83 A38 D73 R24 R27 Angle between quadratic step and forces= 75.43 degrees. 1 2 0.00003606 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.05781 2.59008 2.71882 2.06113 2.65503 2.60883 2.37070 2.05467 2.61945 2.80545 2.54535 2.64187 2.54018 2.05582 2.62210 2.05751 2.62684 2.05528 2.62571 2.06420 2.51810 4.14283 5.61767 6.72191 3.77689 5.41656 7.45893 7.04356 2.67421 2.67077 4.38963 2.62869 2.05605 2.63963 2.05970 2.64746 2.81136 2.61978 2.05783 2.05730 2.57171 2.52460 2.52605 2.12577 2.04687 2.11050 2.09599 2.09779 2.08938 2.04301 2.14580 2.09429 2.11756 2.05196 2.11330 2.10471 2.14659 2.03181 2.11403 2.04588 2.12320 2.09325 2.08175 2.10771 2.09937 2.07703 2.10673 2.12273 2.05685 2.10355 2.09810 2.16067 2.02439 2.11498 2.05580 2.11037 2.06675 1.95915 1.40079 2.33499 1.60977 2.53899 0.99354 1.34625 1.63715 0.72341 1.07168 1.78231 1.92653 2.08809 2.02633 2.04765 1.53671 1.95752 2.08792 2.09107 2.10406 1.40749 1.77370 2.09859 2.09081 2.09366 2.09992 2.08044 2.09985 2.09778 2.09315 2.09222 2.09162 2.08827 2.10324 1.93855 1.97229 1.96966 1.84929 1.84430 1.88123 3.01056 3.17461 -0.01031 3.13856 3.12109 -0.01323 -3.09918 0.05663 0.05216 -3.07522 3.09319 -0.01954 -0.04116 3.12930 -0.05927 3.01438 3.06855 -0.14099 2.13630 -0.99067 3.14133 0.01295 0.02853 -3.09985 0.58055 -2.57383 -2.57342 0.55539 0.02824 -3.04329 -3.10065 0.11100 0.03114 3.13998 -3.09710 0.01174 3.13917 -0.01528 -3.12856 0.00122 -0.02000 3.10978 -3.14059 -0.00975 -0.01086 3.11997 -3.12836 0.00639 0.00260 3.13734 0.00616 3.14118 0.86754 -2.15851 -2.34180 0.91533 -0.19450 2.00909 2.91949 -1.16011 1.12756 1.82142 2.03502 -0.71785 -2.63134 -2.74999 2.39073 0.47724 0.35858 2.27637 0.36288 0.24423 -1.04994 1.18880 -1.64916 0.47221 -0.70576 1.41562 -2.73805 1.47049 -1.88695 2.32159 0.89714 2.05745 -1.10203 -1.23463 -0.07432 3.04938 2.42904 -2.69383 0.42987 -1.98395 1.14706 0.07509 -3.07708 2.68839 -0.46379 0.03901 -3.11933 -3.08456 0.04029 1.44234 -1.61681 -0.00401 -3.06316 -3.12882 0.09521 0.00462 3.13754 3.06285 -0.08742 1.41789 -2.78970 -0.64958 -1.64126 0.43434 2.57445 -0.04035 3.11192 3.10992 -0.02100 -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 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-0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00003 0.00004 0.00005 -0.00006 -0.00003 -0.00002 -0.00005 -0.00000 -0.00003 -0.00005 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 2.05781 2.59008 2.71882 2.06113 2.65503 2.60883 2.37070 2.05467 2.61944 2.80545 2.54536 2.64187 2.54017 2.05582 2.62210 2.05751 2.62685 2.05528 2.62571 2.06420 2.51810 4.14284 5.61755 6.72192 3.77688 5.41653 7.45909 7.04378 2.67421 2.67077 4.38970 2.62869 2.05605 2.63963 2.05970 2.64746 2.81136 2.61978 2.05783 2.05730 2.57170 2.52460 2.52605 2.12577 2.04687 2.11050 2.09599 2.09779 2.08938 2.04301 2.14579 2.09430 2.11756 2.05196 2.11330 2.10471 2.14659 2.03182 2.11403 2.04588 2.12320 2.09325 2.08175 2.10771 2.09937 2.07703 2.10673 2.12273 2.05685 2.10355 2.09810 2.16067 2.02439 2.11498 2.05580 2.11036 2.06675 1.95915 1.40075 2.33501 1.60977 2.53901 0.99356 1.34626 1.63715 0.72341 1.07167 1.78235 1.92653 2.08810 2.02631 2.04765 1.53665 1.95754 2.08792 2.09106 2.10406 1.40747 1.77375 2.09859 2.09081 2.09366 2.09992 2.08045 2.09985 2.09777 2.09315 2.09222 2.09162 2.08827 2.10324 1.93856 1.97229 1.96966 1.84929 1.84431 1.88123 3.01052 3.17460 -0.01030 3.13856 3.12109 -0.01323 -3.09917 0.05665 0.05218 -3.07519 3.09318 -0.01955 -0.04117 3.12929 -0.05931 3.01433 3.06850 -0.14105 2.13634 -0.99063 3.14133 0.01296 0.02852 -3.09984 0.58051 -2.57385 -2.57346 0.55535 0.02826 -3.04325 -3.10062 0.11106 0.03115 3.14000 -3.09709 0.01175 3.13916 -0.01528 -3.12857 0.00121 -0.02000 3.10978 -3.14059 -0.00975 -0.01086 3.11997 -3.12836 0.00639 0.00260 3.13735 0.00616 3.14117 0.86756 -2.15852 -2.34180 0.91530 -0.19453 2.00907 2.91946 -1.16013 1.12754 1.82140 2.03501 -0.71786 -2.63134 -2.74998 2.39073 0.47724 0.35860 2.27641 0.36292 0.24428 -1.04999 1.18877 -1.64918 0.47216 -0.70576 1.41559 -2.73810 1.47044 -1.88697 2.32158 0.89715 2.05746 -1.10200 -1.23465 -0.07435 3.04938 2.42904 -2.69384 0.42989 -1.98399 1.14702 0.07510 -3.07707 2.68837 -0.46381 0.03903 -3.11932 -3.08456 0.04028 1.44230 -1.61684 -0.00401 -3.06316 -3.12882 0.09522 0.00461 3.13753 3.06284 -0.08743 1.41792 -2.78967 -0.64956 -1.64123 0.43436 2.57448 -0.04034 3.11193 3.10992 -0.02100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000196 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.814286e-10 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 1 1 1 3 3 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 29 2 3 5 4 6 18 20 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 22 22 23 37 24 25 24 28 37 25 36 26 35 27 29 28 34 33 30 31 32 1.0889 1.3706 1.4387 1.0907 1.405 1.3805 1.2545 1.0873 1.3862 1.4846 1.3469 1.398 1.3442 1.0879 1.3876 1.0888 1.3901 1.0876 1.3895 1.0923 1.3325 2.1923 2.9727 3.5571 1.9986 2.8663 3.9471 3.7273 1.4151 1.4133 2.3229 1.391 1.088 1.3968 1.0899 1.401 1.4877 1.3863 1.089 1.0887 1.3609 1.336 1.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 5 18 18 22 22 20 20 20 21 21 21 21 24 24 28 22 22 23 23 25 22 22 24 24 26 25 25 27 26 26 28 23 23 27 26 26 26 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 20 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 5 5 4 6 6 18 20 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 22 22 37 23 37 21 24 25 24 25 24 28 28 37 37 23 36 25 36 36 26 35 26 35 35 27 29 29 28 34 34 27 33 33 30 31 32 31 32 32 121.7979 117.2768 120.9228 120.0915 120.1944 119.7129 117.0561 122.9451 119.9938 121.3272 117.5685 121.0832 120.5913 122.9905 116.4142 121.125 117.2201 121.6507 119.9346 119.2756 120.7629 120.2848 119.0052 120.7065 121.6236 117.8488 120.5247 120.2124 123.7973 115.9893 121.1795 117.7884 120.9154 118.4159 112.251 80.2593 133.7849 92.2332 145.4732 56.9255 77.1345 93.8017 41.4484 61.4027 102.1191 110.3818 119.6389 116.1001 117.3216 88.0472 112.1579 119.6292 119.8093 120.5536 80.6434 101.6254 120.2404 119.7947 119.9579 120.3165 119.2007 120.3127 120.1937 119.9289 119.8756 119.8413 119.6492 120.5067 111.0709 113.004 112.8533 105.9567 105.6708 107.7863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 18 21 23 22 -1 172.4926 -DE/DX|=|0.0 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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 20 20 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 10 9 9 11 11 10 10 13 13 12 12 15 15 14 17 5 5 8 8 5 5 8 8 5 5 5 18 18 18 23 23 23 37 37 37 22 22 20 20 21 21 20 20 21 21 21 21 21 28 28 28 37 37 37 21 21 24 24 37 37 23 23 36 36 22 22 24 24 35 35 25 25 29 29 25 25 25 27 27 27 26 26 34 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 3 3 3 3 5 5 5 5 6 6 6 6 18 18 18 18 20 20 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 4 6 4 6 18 20 18 20 7 8 7 8 8 21 8 21 22 22 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 16 13 14 13 14 15 16 15 16 17 19 17 19 9 9 22 37 22 37 24 28 24 28 21 24 25 20 24 25 20 24 25 20 24 25 24 28 23 36 23 36 26 35 26 35 22 25 36 22 25 36 22 25 36 27 33 27 33 27 33 26 35 26 35 27 29 27 29 27 29 28 34 28 34 30 31 32 30 31 32 23 33 23 -0.5905 179.826 178.8255 -0.758 -177.5701 3.2444 2.9883 -176.1971 177.2268 -1.1194 -2.3583 179.2956 -3.3961 172.7114 175.8147 -8.0779 122.4011 -56.7613 179.9851 0.7422 1.6347 -177.6082 33.263 -147.4696 -147.446 31.8213 1.6182 -174.3677 -177.6541 6.36 1.784 179.9075 -177.4506 0.6729 179.8612 -0.8756 -179.2534 0.0696 -1.1459 178.1771 -179.9425 -0.5588 -0.6224 178.7613 -179.242 0.3659 0.1487 179.7566 0.3532 179.9762 49.7063 -123.6737 -134.1755 52.4446 -11.1439 115.1122 167.2747 -66.4692 64.6042 104.3595 116.5981 -41.1295 -150.7645 -157.5629 136.9788 27.3438 20.5454 130.4265 20.7916 13.9931 -60.1569 68.113 -94.49 27.0559 -40.437 81.1089 -156.879 84.2527 -108.1142 133.0175 51.4022 117.8832 -63.1418 -70.7393 -4.2583 174.7167 139.1737 -154.3453 24.6297 -113.672 65.7217 4.3024 -176.3039 154.0332 -26.5731 2.2352 -178.7245 -176.7321 2.3082 82.64 -92.6362 -0.2297 -175.506 -179.2685 5.4553 0.2649 179.7677 175.4883 -5.0089 81.239 -159.8378 -37.2183 -94.0374 24.8857 147.5053 -2.3118 178.2997 178.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.088945 0.000000 1.370613 2.153433 0.000000 2.137118 2.491348 1.090702 0.000000 1.438740 2.166053 2.444435 3.435347 0.000000 2.406145 3.406892 1.404980 2.163953 2.816687 0.000000 3.396698 4.317686 2.178221 2.511262 3.902810 1.087287 0.000000 2.736289 3.824429 2.387056 3.380565 2.376031 1.386151 2.158664 0.000000 4.220188 5.307699 3.763287 4.652285 3.702813 2.493975 2.725347 1.484579 0.000000 5.108165 6.180375 4.366963 5.054989 4.836556 2.991900 2.744753 2.510791 1.398017 0.000000 4.953584 5.969479 4.030711 4.545901 4.958363 2.736408 2.269199 2.728291 2.157742 1.087894 0.000000 6.450503 7.531036 5.739768 6.413627 6.058318 4.352038 4.020561 3.774163 2.403530 1.387557 2.157086 0.000000 7.240552 8.301959 6.414768 6.971946 6.967577 5.040434 4.538557 4.660105 3.395551 2.152791 2.493149 1.088785 0.000000 6.962942 8.049109 6.448125 7.240867 6.327005 5.093825 4.945830 4.229350 2.745232 2.393346 3.387879 1.390066 2.159497 0.000000 8.047541 9.132895 7.528572 8.303238 7.381240 6.165734 5.962228 5.315504 3.831974 3.392860 4.308484 2.168087 2.516356 1.087606 0.000000 6.268104 7.327966 5.978775 6.886848 5.446206 4.742651 4.860890 3.643128 2.299396 2.712021 3.799009 2.380636 3.379339 1.389468 2.156062 0.000000 6.954459 7.976461 6.805285 7.751264 5.996204 5.647814 5.842370 4.476080 3.269565 3.803835 4.890323 3.379666 4.297912 2.156687 2.491552 1.092330 0.000000 2.404737 3.377730 2.772256 3.862939 1.380532 2.401854 3.381256 1.346943 2.407767 3.632790 3.950156 4.765057 5.721093 4.959174 6.007041 4.085983 4.687597 0.000000 4.957098 6.007877 4.758455 5.719587 4.126203 3.622832 3.948812 2.415874 1.344203 2.394479 3.369894 2.782721 3.871390 2.401259 3.373099 1.332521 2.060207 2.777801 0.000000 2.367901 2.622043 3.597718 4.496894 1.254519 4.069753 5.154797 3.510421 4.687018 5.899655 6.107865 7.035708 7.986681 7.143970 8.152926 6.126714 6.505767 2.282820 4.851411 0.000000 4.436041 5.246577 4.959539 6.049330 3.087714 4.434167 5.258590 3.107186 3.186650 4.393583 5.061148 5.042331 6.059400 4.718426 5.564287 3.596475 3.775407 2.192289 2.674962 3.154147 0.000000 4.752910 5.067799 5.701308 6.612637 3.638047 5.801800 6.740405 4.947932 5.593143 6.990615 7.571111 7.789893 8.866302 7.393639 8.221573 6.073290 5.978792 3.849706 5.058151 2.972745 3.557081 0.000000 6.331618 7.038157 6.948199 8.037751 4.922010 6.413627 7.186803 5.059953 4.846240 5.910516 6.704982 6.202680 7.174383 5.522623 6.085042 4.376754 4.084193 4.181399 3.975374 4.638852 1.998644 4.147466 0.000000 6.423948 6.942154 7.274424 8.339081 4.997073 6.997276 7.891185 5.736226 5.833053 6.960152 7.641232 7.412964 8.382796 6.849751 7.463898 5.700592 5.463160 4.625948 5.125263 4.380803 2.680442 3.947094 1.415132 0.000000 7.132468 7.540850 8.083656 9.128510 5.718304 7.907418 8.830882 6.684616 6.845198 8.058846 8.777412 8.504078 9.512487 7.840529 8.414930 6.594682 6.209301 5.515041 6.032557 4.919271 3.722008 3.727289 2.425697 1.391044 0.000000 7.737490 8.213177 8.591026 9.641093 6.334657 8.301877 9.155087 7.049512 7.046925 8.276004 9.103500 8.587105 9.616085 7.750389 8.226041 6.446542 5.870068 5.995620 6.040617 5.646905 4.190644 3.761773 2.794649 2.417291 1.396831 0.000000 7.698104 8.330392 8.355243 9.420695 6.311547 7.854913 8.594177 6.548679 6.290050 7.447085 8.365202 7.595401 8.609496 6.633438 7.021484 5.342546 4.642946 5.696351 5.137412 5.882106 3.821103 4.011568 2.422655 2.804596 2.426828 1.400976 0.000000 7.053810 7.800874 7.580441 8.663402 5.673640 6.941081 7.627166 5.579838 5.169415 6.240520 7.164821 6.346044 7.338483 5.418967 5.838502 4.180218 3.570458 4.845616 4.028568 5.448747 2.821270 4.218073 1.413310 2.445035 2.803299 2.416241 1.386329 0.000000 8.672918 9.035995 9.597980 10.607270 7.330933 9.416119 10.286572 8.233439 8.313317 9.586108 10.412914 9.913962 10.958489 9.044301 9.495235 7.709714 7.074132 7.151472 7.295906 6.530476 5.538449 4.236929 4.278762 3.769998 2.488388 1.487708 2.505978 3.777667 0.000000 8.181998 8.446379 9.153624 10.101747 6.944329 9.110805 10.004498 8.050709 8.309728 9.652862 10.424734 10.114416 11.189536 9.334833 9.881238 7.956486 7.409213 6.948201 7.381221 6.096752 5.691978 3.510620 4.871350 4.338991 3.113686 2.349697 3.239742 4.427329 1.360889 0.000000 9.640641 10.070846 10.466179 11.478593 8.309174 10.169030 10.963517 8.961482 8.873773 10.096844 10.999343 10.275073 11.299184 9.272044 9.596681 7.964609 7.186759 7.996041 7.736951 7.616655 6.338643 5.134638 4.983264 4.761188 3.613440 2.356161 2.767332 4.146443 1.335961 2.153238 0.000000 9.388589 9.656200 10.411417 11.410899 8.048752 10.323361 11.243832 9.152779 9.308463 10.570586 11.353212 10.932452 11.962263 10.103955 10.557882 8.797679 8.195633 7.989053 8.356287 7.120377 6.346538 5.110670 4.981812 4.169874 2.799830 2.354740 3.585906 4.733742 1.336728 2.149790 2.159317 0.000000 7.333918 8.178841 7.673298 8.738312 6.033650 6.859129 7.411723 5.501224 4.822273 5.760035 6.759850 5.667483 6.626020 4.601250 4.906408 3.415759 2.647402 5.016227 3.568160 6.018421 3.155812 4.871846 2.169091 3.429593 3.891731 3.406631 2.153938 1.088677 4.657621 5.273021 4.804345 5.684731 0.000000 8.402204 9.053679 8.986121 10.030294 7.066356 8.428307 9.098099 7.150400 6.789113 7.911179 8.882290 7.947583 8.947132 6.874610 7.155955 5.600963 4.762847 6.408986 5.549550 6.699155 4.667081 4.534098 3.411151 3.893505 3.411703 2.161221 1.088955 2.147487 2.718295 3.384783 2.452718 3.906593 2.481498 0.000000 7.469161 7.734022 8.538970 9.544014 6.109828 8.519615 9.496362 7.374467 7.686724 8.914656 9.565024 9.442844 10.446557 8.848822 9.455631 7.611533 7.272239 6.125465 6.970576 5.145567 4.525492 4.088761 3.415111 2.151681 1.089947 2.158623 3.413465 3.893148 2.692417 3.173813 3.951462 2.520748 4.981495 4.309679 0.000000 6.251498 6.696157 7.153847 8.185059 4.886478 6.980986 7.905957 5.799017 6.030056 7.083550 7.642089 7.631555 8.549890 7.234080 7.899065 6.192710 6.109663 4.657097 5.535159 4.227284 2.947262 4.472442 2.171904 1.088012 2.158125 3.406114 3.891697 3.429036 4.645094 5.146491 5.720969 4.835604 4.325460 4.980486 2.486022 0.000000 6.857503 7.677960 7.187572 8.223121 5.639289 6.432050 7.015287 5.137757 4.592057 5.176041 5.877870 5.244111 5.999976 4.742535 5.194192 4.101711 4.099558 4.660269 4.029100 5.705334 2.866319 6.137454 2.322893 3.207925 4.486103 5.007630 4.495781 3.225978 6.489112 7.181515 7.093353 7.053102 3.281792 5.325150 5.308643 3.245076 0.000000 C17H11CsF3IN2OPd 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 0 671.4198296 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;25,27,24,28,26,23,29,30,31,32,37;22;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNN2OPdCs2CC3C3C3C3C3CFFFHHHHI2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18;s20s21;s21;s23;s24;s25;s26;s23s27;s26;s29;s29;s29;s28;s27;s25;s24;s21s23;/rC:-2.4389,3.7726,-1.355;-2.1307,4.6102,-1.9789;-3.6569,3.7498,-.7268;-4.3446,4.5893,-.8364;-1.5079,2.6864,-1.2025;-4.0217,2.6499,.0677;-4.9639,2.632,.61;-3.1205,1.6011,.164;-3.4372,.4059,.9856;-4.75,-.0583,1.1099;-5.5554,.4415,.5761;-5.0023,-1.1804,1.8862;-6.0168,-1.5633,1.9845;-3.9402,-1.813,2.5218;-4.0892,-2.6957,3.1395;-2.6668,-1.2894,2.3346;-1.8029,-1.7633,2.806;-1.9232,1.604,-.453;-2.4092,-.2155,1.589;-.3575,2.6986,-1.7026;-.6274,-.1638,-.4055;1.7658,2.357,.3497;.7602,-1.6018,-.3698;1.6474,-1.184,-1.39;2.9652,-.8735,-1.0708;3.4241,-1.0178,.2406;2.5605,-1.4715,1.2461;1.2443,-1.7861,.9452;4.8068,-.5845,.5775;4.8624,.7601,.7804;5.271,-1.1445,1.6981;5.6831,-.8388,-.3993;.5764,-2.1653,1.7167;2.9259,-1.5853,2.2656;3.6453,-.5315,-1.8509;1.2987,-1.1242,-2.4189;-1.0218,-2.9297,-1.0458;/R:/0/N:12,14,3,10,6,1,25,27,24,28,16,26,9,8,5,23,29,22,30,31,32,37,19,18,20,21/E:(7,8)(9,10)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,22.2,23.2 0.1427438 0.0936011 0.0668984 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 46. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 431 431 431 431 431 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1296.09601693406 -1296.09601693 1 1.186043000368e+03 -7.904550074329e+03 2.969803129115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884505045 LenY= 12884315379 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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 53. Defaulting to unpruned grid for atomic number 46. 11594 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 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= 720000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 4.76D+02 7.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 8.39D+01 1.05D+00. 111 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 1.36D+00 1.64D-01. 111 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 1.63D-02 1.88D-02. 111 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.00D-04 1.17D-03. 111 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 3.92D-07 7.35D-05. 87 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 1.25D-09 3.55D-06. 4 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 2.98D-12 1.65D-07. 3 vectors produced by pass 8 Test12= 3.02D-14 1.00D-09 XBig12= 6.96D-15 6.55D-09. 3 vectors produced by pass 9 Test12= 3.02D-14 1.00D-09 XBig12= 4.10D-16 1.22D-09. 3 vectors produced by pass 10 Test12= 3.02D-14 1.00D-09 XBig12= 1.76D-15 3.06D-09. 1 vectors produced by pass 11 Test12= 3.02D-14 1.00D-09 XBig12= 1.33D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 767 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.410 -1.068 337.155 -11.914 -54.841 234.096 531.722 9.032 430.965 -10.276 -71.924 327.260 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT7102.700S Sat May 3 21:06:12 2025 -24.82806 -24.82596 -24.82405 -19.14388 -14.40377 -14.37732 -10.50697 -10.30292 -10.29652 -10.28851 -10.28243 -10.27326 -10.26960 -10.26688 -10.26673 -10.26462 -10.26311 -10.26177 -10.25332 -10.25302 -10.24137 -10.22190 -10.21759 -3.26451 -2.01457 -1.99560 -1.98947 -1.35278 -1.26896 -1.26206 -0.99856 -0.99110 -0.95696 -0.90393 -0.88445 -0.81163 -0.80157 -0.78454 -0.78248 -0.76944 -0.72187 -0.71825 -0.66318 -0.64784 -0.63742 -0.63660 -0.62342 -0.61434 -0.60441 -0.59469 -0.58540 -0.57641 -0.52755 -0.51205 -0.51019 -0.50867 -0.49591 -0.49367 -0.49199 -0.48470 -0.48222 -0.47600 -0.47199 -0.46486 -0.45941 -0.45157 -0.44918 -0.43417 -0.43143 -0.42845 -0.42177 -0.41126 -0.40858 -0.40243 -0.40038 -0.39690 -0.38584 -0.37202 -0.36399 -0.35623 -0.34686 -0.32258 -0.32115 -0.29994 -0.28802 -0.28674 -0.28234 -0.27803 -0.26935 -0.26118 -0.25577 -0.23028 -0.21784 -0.21291 -0.21086 -0.19626 -0.19103 -0.18222 -0.05229 -0.04233 -0.03133 -0.02822 -0.02699 -0.02000 -0.01517 -0.01186 -0.00534 0.01887 0.02256 0.02738 0.03007 0.03486 0.05070 0.05302 0.06277 0.08859 0.11947 0.12687 0.13179 0.13605 0.14266 0.15204 0.15782 0.16033 0.16418 0.16814 0.17511 0.18943 0.20327 0.20411 0.21251 0.22273 0.22552 0.23854 0.24391 0.24922 0.26610 0.27457 0.28947 0.29564 0.29807 0.30311 0.31360 0.32273 0.33060 0.33750 0.34849 0.36126 0.36524 0.36675 0.38219 0.39714 0.40760 0.42034 0.42591 0.44387 0.47960 0.48773 0.49402 0.49910 0.50643 0.51957 0.53134 0.53763 0.54265 0.54595 0.55983 0.56432 0.56802 0.57696 0.57879 0.59054 0.59462 0.59994 0.60474 0.60840 0.61550 0.62054 0.62464 0.62956 0.63088 0.63584 0.64035 0.64299 0.65049 0.65256 0.65740 0.66719 0.67775 0.68939 0.69788 0.70356 0.70870 0.72030 0.72392 0.72802 0.74492 0.75822 0.77012 0.78768 0.79280 0.79798 0.80498 0.80922 0.81322 0.82200 0.83077 0.84142 0.84536 0.86051 0.86632 0.88256 0.88517 0.89803 0.91749 0.92037 0.93382 0.94297 0.95084 0.96647 0.97129 0.97466 0.99860 1.00064 1.00802 1.01498 1.02433 1.03530 1.04511 1.05850 1.08429 1.09219 1.10677 1.11252 1.11776 1.13329 1.13648 1.14354 1.15348 1.15719 1.16143 1.17589 1.19472 1.20948 1.21710 1.22583 1.23374 1.25117 1.27215 1.27724 1.29426 1.30717 1.31623 1.33125 1.33475 1.34084 1.34959 1.35327 1.38737 1.39088 1.40023 1.40234 1.41347 1.42174 1.43590 1.44425 1.46145 1.47030 1.47799 1.48297 1.49087 1.49414 1.50690 1.51193 1.52059 1.53765 1.57367 1.60963 1.61869 1.63302 1.66498 1.67354 1.67730 1.69590 1.71259 1.71945 1.72292 1.73981 1.75758 1.76291 1.78012 1.78925 1.79497 1.80958 1.83181 1.84453 1.85155 1.85509 1.86016 1.87083 1.88524 1.89184 1.89611 1.89936 1.90877 1.92321 1.93353 1.96876 1.97930 1.99051 1.99763 2.01038 2.02320 2.02693 2.03611 2.03774 2.04394 2.05049 2.06584 2.08750 2.10087 2.10316 2.10786 2.11398 2.11733 2.12960 2.14111 2.14471 2.15502 2.17654 2.18995 2.19192 2.19329 2.20236 2.21891 2.24104 2.25295 2.25585 2.26453 2.29430 2.31051 2.32103 2.32425 2.33242 2.34845 2.35616 2.41359 2.42916 2.44366 2.47882 2.49624 2.52219 2.55177 2.56126 2.58085 2.59071 2.59525 2.59730 2.63476 2.64443 2.64919 2.65522 2.65676 2.65967 2.66455 2.67208 2.67910 2.68631 2.70021 2.70657 2.71582 2.72021 2.72492 2.72686 2.74359 2.77020 2.78327 2.79283 2.80320 2.82117 2.85408 2.87147 2.89777 2.91890 2.93814 2.95154 2.96841 3.00958 3.05423 3.05450 3.08074 3.09186 3.09573 3.12625 3.14446 3.19708 3.21528 3.29318 3.33218 3.35969 3.46726 11.69474 23.62760 23.66996 23.84541 44.45022 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 C H C H C C H C C C H C H C H C H N N O Pd Cs C C C C C C C F F F H H H H I -0.273804 0.152167 -0.138124 0.162902 0.548177 -0.261468 0.151780 0.299495 0.196442 -0.180217 0.183074 -0.145639 0.187676 -0.173603 0.183032 0.008762 0.168574 -0.599310 -0.393923 -0.650611 -0.007913 0.910325 -0.463240 -0.081154 -0.218376 -0.083643 -0.201458 -0.080320 0.945606 -0.335974 -0.316138 -0.314904 0.188321 0.190570 0.196075 0.215585 0.031255 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 37 C C C C C C C C C C N N O Pd Cs C C C C C C C F F F I -0.121637 0.024777 0.548177 -0.109689 0.299495 0.196442 0.002857 0.042037 0.009428 0.177337 -0.599310 -0.393923 -0.650611 -0.007913 0.910325 -0.463240 0.134432 -0.022302 -0.083643 -0.010887 0.108002 0.945606 -0.335974 -0.316138 -0.314904 0.031255 0.00000 1.34427425e+00 1.61558304e+00 2.47702972e+00 4.22409825e+02 -1.06786074e+00 3.37155193e+02 -1.19141535e+01 -5.48408398e+01 2.34095599e+02 -53.2530 -12.3012 0.0006 0.0007 0.0008 1.6384 8.4537 13.3360 19.4172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.1590 12.5712 19.3466 22.3807 28.2961 36.1861 60.5037 64.4674 70.5529 78.7033 85.9558 94.8680 110.9594 119.4224 137.7602 139.8797 146.6623 160.8417 180.4463 211.0400 245.8144 259.4860 267.3703 313.1159 344.0541 380.9204 406.8782 414.4116 428.3396 429.2741 459.6888 497.8046 503.9270 543.0413 584.7053 593.5753 597.9731 618.8550 622.5819 653.5287 667.2651 679.3476 725.9861 742.3366 746.4752 759.2846 773.3903 786.0225 804.0068 810.1946 812.9386 849.9020 904.6567 937.5962 940.7017 951.6023 970.4806 977.2446 994.5353 1000.6452 1004.4615 1007.5492 1013.8628 1078.8670 1089.8304 1101.1575 1109.2988 1115.8007 1136.7821 1160.8601 1165.1652 1176.0767 1182.0509 1248.9328 1272.6273 1291.5987 1300.4760 1318.7663 1337.6859 1365.6187 1374.6748 1423.3448 1424.3323 1441.2629 1480.0862 1499.6876 1510.0458 1591.3732 1595.0845 1623.6806 1633.3661 1642.5166 1661.9590 1694.3487 3141.7147 3158.1421 3178.4095 3181.8718 3185.4534 3188.8036 3199.6651 3200.2084 3203.0269 3203.9825 3206.6733 13.6898 7.4225 13.1748 9.3657 17.8879 7.6485 12.9111 31.8763 7.3607 16.4408 9.7941 8.5932 5.7134 5.9233 7.7337 9.4605 17.4005 9.1212 11.5029 6.4129 6.2413 6.6055 7.6326 6.9186 9.0496 6.0929 8.4564 3.6899 3.1717 7.6030 4.1152 3.8870 6.1467 5.4915 12.3019 6.3914 5.9827 7.2960 7.2157 6.9378 6.0940 3.5827 4.8497 1.8928 4.9991 1.6947 1.7996 6.4196 1.7261 2.4602 1.3545 1.8583 1.3403 5.8838 1.3258 1.3300 1.4067 1.2685 7.3070 7.1846 1.3349 5.8251 2.5852 2.2970 4.0401 1.6608 1.5367 1.3500 1.4636 1.1175 4.0321 1.4044 1.3390 7.7264 4.8950 1.3268 1.6238 2.0263 6.5682 4.1856 5.9439 3.5892 2.5949 2.9784 3.2939 2.8302 2.7499 7.1020 6.7421 6.6674 5.7966 6.8904 6.3683 8.7555 1.0894 1.0878 1.0892 1.0880 1.0871 1.0941 1.0935 1.0945 1.0933 1.0956 1.0968 0.0228 0.0007 0.0029 0.0028 0.0084 0.0059 0.0278 0.0781 0.0216 0.0600 0.0426 0.0456 0.0414 0.0498 0.0865 0.1091 0.2205 0.1390 0.2207 0.1683 0.2222 0.2620 0.3215 0.3996 0.6311 0.5209 0.8248 0.3734 0.3429 0.8255 0.5124 0.5675 0.9197 0.9541 2.4780 1.3268 1.2604 1.6463 1.6479 1.7458 1.5986 0.9742 1.5060 0.6145 1.6412 0.5757 0.6342 2.3368 0.6574 0.9515 0.5274 0.7909 0.6463 3.0475 0.6912 0.7096 0.7806 0.7138 4.2582 4.2385 0.7936 3.4841 1.5657 1.5752 2.8272 1.1865 1.1141 0.9903 1.1143 0.8873 3.2252 1.1445 1.1023 7.1008 4.6709 1.3041 1.6180 2.0762 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