Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 105 106 441 (5D, 7F) def2SVP 120 120 C1[X(C15H19BCl3IN3)] C1[X(C15H19BCl3IN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 466.2550699999997 0 2 AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-1.4877,-.4147,-.6097;-3.4967,-1.1848,.6259;-4.5942,-1.2491,-.4106;-4.3536,-1.958,-1.2165;-5.534,-1.5895,.0665;-4.7875,-.2654,-.8636;-3.7211,-.1301,1.6849;-4.6053,-.3999,2.295;-2.8608,-.0454,2.3657;-3.9124,.8589,1.2422;-3.1072,-2.5335,1.1851;-2.8597,-3.2499,.388;-2.244,-2.4616,1.8634;-3.9543,-2.9529,1.7625;1.2598,1.041,-.9051;1.5169,2.4831,.759;1.1066,3.8029,1.3224;-.1657,4.1021,.488;-.0165,3.3087,-.8323;.9191,3.7578,2.4024;1.8996,4.5482,1.1505;-.3122,5.175,.3109;.3988,3.9106,-1.6555;.9248,2.2768,-.4459;2.2601,1.4822,1.1056;2.1221,.6042,.0613;-1.048,3.7288,1.028;-.9562,2.851,-1.1713;2.7522,-.666,.1399;3.3942,-1.2027,-.9754;2.726,-1.3575,1.3515;3.9983,-2.4534,-.8777;3.3443,-2.601,1.4407;3.976,-3.1545,.3272;4.4973,-2.878,-1.7509;3.324,-3.1455,2.3869;.6137,.3344,-2.1194;.055,1.0735,-2.898;1.0334,-.7343,-2.4804;3.4318,-.299,-2.4852;1.9124,-.6379,2.7363;4.7463,-4.7327,.4434; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_tBuI_TS.log chk=4tay_tBuI_TS.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=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 coments 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 42 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 35 35 35 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 2 37 3 7 11 4 5 6 8 9 10 12 13 14 24 26 37 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 40 33 41 34 35 34 36 42 38 39 2.4811 2.6937 1.511 1.5114 1.5111 1.0999 1.1076 1.1001 1.1076 1.1003 1.1004 1.0999 1.1001 1.1076 1.3603 1.3669 1.5464 1.4926 1.3583 1.2938 1.5507 1.097 1.1017 1.5475 1.0972 1.0998 1.101 1.4493 1.0988 1.3713 1.4201 1.3943 1.3953 1.3924 1.76 1.3916 1.76 1.3941 1.0917 1.3948 1.0918 1.76 1.2103 1.2035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 15 15 38 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 26 37 37 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 16 19 19 26 25 29 29 30 31 31 32 40 40 33 41 41 34 35 35 34 36 36 33 42 42 15 38 39 38 39 39 105.0537 104.6328 104.6322 113.7361 113.7713 113.6906 111.7821 109.5033 111.8413 107.6484 108.242 107.65 109.5451 111.7908 111.7826 107.5821 107.5596 108.4028 111.784 111.8386 109.4923 108.2321 107.6556 107.6655 101.9473 125.2667 132.2769 110.4443 137.7987 111.7491 101.1298 112.4739 109.963 113.4134 112.0869 107.7303 106.3265 112.6487 109.1799 112.1148 108.7944 107.7033 113.1996 101.5454 113.2283 110.0931 108.6402 109.9435 109.2733 135.7918 114.3047 103.5059 113.4049 127.2217 119.0751 120.2869 118.8822 120.8288 119.3007 119.893 120.8063 119.352 119.2944 121.3536 120.358 119.4433 120.1969 120.3056 119.5325 120.1595 119.8472 120.0674 120.0854 90.7398 99.8004 101.1409 114.7675 119.7083 120.6886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 2 2 1 1 37 37 20 20 -1 -2 184.1302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.484 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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 37 37 24 24 37 37 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 40 40 29 29 41 41 30 30 35 35 31 31 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 37 37 37 37 37 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 37 37 37 37 37 37 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 15 38 39 15 38 39 15 38 39 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 38 39 1 38 39 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 40 32 40 33 41 33 41 34 35 34 35 34 36 34 36 33 42 33 42 32 42 32 42 150.9298 35.3208 -88.2163 30.9325 -84.6765 151.7865 -89.8246 154.5664 31.0293 60.7334 179.9357 -60.8228 174.5643 -66.2334 53.0081 -53.114 66.0883 -174.6702 -179.6391 -60.4867 61.2417 66.279 -174.5687 -52.8402 -66.0817 53.0707 174.7992 -61.0622 60.4806 179.7326 53.0364 174.5793 -66.1688 -174.62 -53.0771 66.1748 -3.2758 -173.2765 169.3825 -0.6182 3.3957 177.0035 -168.498 5.1099 -80.402 20.7512 176.3099 89.8703 -168.9765 -13.4178 18.2464 139.5551 -100.3854 -160.5932 -39.2845 80.775 -176.9045 -4.5386 2.2563 174.6222 178.7409 -0.0885 -24.6 -147.781 92.6151 -145.2462 91.5728 -28.0311 92.4873 -30.6937 -150.2977 -95.697 22.2751 140.0837 27.8181 145.7901 -96.4012 146.8314 -95.1965 22.6121 158.1463 -11.4929 -81.6646 108.6961 37.9911 -131.6482 -2.1575 -176.3356 48.3371 -132.1949 -138.3763 41.0917 -179.6111 0.319 0.9314 -179.1385 -179.7787 0.1633 -0.3137 179.6283 -0.799 179.6936 179.2716 -0.2359 -0.4421 -179.8872 179.6171 0.1721 0.0564 -179.8146 179.5601 -0.3109 0.571 -179.558 -179.9875 -0.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 465 A 441 A 786 465 2731.0802398292 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 50 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04356 0.00023 0.00159 0.00297 0.00348 0.00405 0.00832 0.00847 0.00937 0.01106 0.01521 0.01641 0.01803 0.01894 0.01909 0.02085 0.02103 0.02273 0.02393 0.02509 0.02613 0.02862 0.03064 0.03205 0.03440 0.03525 0.03764 0.03969 0.04047 0.04064 0.04146 0.04258 0.04306 0.04343 0.04378 0.04441 0.04448 0.04467 0.04554 0.04572 0.04626 0.04737 0.05275 0.05672 0.06239 0.06573 0.06696 0.07210 0.07797 0.09074 0.09966 0.10207 0.10383 0.10925 0.11428 0.11969 0.12000 0.12398 0.14042 0.14154 0.14182 0.14692 0.15766 0.16215 0.16222 0.16265 0.16366 0.16873 0.18094 0.18610 0.19707 0.20337 0.22291 0.22805 0.23666 0.23851 0.24193 0.24524 0.24669 0.24904 0.25209 0.25471 0.26879 0.28020 0.28958 0.29886 0.30434 0.30554 0.31349 0.32368 0.32793 0.32805 0.33378 0.33715 0.33946 0.34299 0.34391 0.34425 0.34538 0.34570 0.34611 0.34629 0.34692 0.34786 0.35087 0.35284 0.36180 0.36704 0.36787 0.38793 0.41799 0.43039 0.44794 0.47517 0.48181 0.50631 0.51642 0.61145 0.64238 1.03343 2.775273067e-11 0.00000000e+00 Linear search 1 2 0.00020754 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 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0.00000 -0.00000 -0.00007 -0.00005 -0.00007 -0.00004 0.00003 0.00006 0.00001 0.00004 -0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00000 -0.00006 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 4.66298 5.07490 2.85643 2.85687 2.85626 2.07873 2.09291 2.07927 2.09268 2.07867 2.07931 2.07855 2.07855 2.09274 2.56273 2.58215 2.91318 2.82113 2.57382 2.44355 2.93098 2.07303 2.08173 2.92429 2.07330 2.07823 2.08061 2.73789 2.07659 2.59456 2.66589 2.64774 2.64873 2.62861 3.26996 2.63035 3.26406 2.63077 2.05799 2.62981 2.05807 3.27868 2.28503 2.28051 1.83619 1.82089 1.83286 1.98438 1.98394 1.98342 1.95153 1.91116 1.95140 1.87847 1.89101 1.87737 1.91154 1.95102 1.95096 1.88083 1.87903 1.88773 1.95180 1.95074 1.91044 1.88961 1.87929 1.87917 1.77491 2.23681 2.26967 1.92503 2.40415 1.95397 1.76795 1.96302 1.91697 1.97928 1.95574 1.88029 1.85603 1.96513 1.90654 1.95594 1.90056 1.87874 1.97501 1.77125 1.97926 1.92009 1.89585 1.91912 1.90923 2.37307 1.99603 1.79678 1.98942 2.19116 2.10161 2.10650 2.10742 2.06920 2.11590 2.09231 2.07493 2.11207 2.09499 2.07611 2.07263 2.09969 2.11086 2.07567 2.09728 2.11019 2.12078 2.08116 2.08123 1.61882 1.72444 1.77375 2.01743 2.05104 2.11870 3.19363 3.07741 1.45900 -0.58003 -2.75261 -0.64893 -2.68795 1.42265 -2.72286 1.52130 -0.65128 1.06700 -3.13581 -1.05690 3.04865 -1.15417 0.92475 -0.92877 1.15160 -3.05267 -3.12914 -1.04589 1.07309 1.16326 -3.03668 -0.91770 -1.14277 0.94048 3.05946 -1.06942 1.05239 3.13268 0.92833 3.05014 -1.15276 -3.04862 -0.92681 1.15348 -0.02776 -3.05324 3.05403 0.02855 0.02559 3.11914 -3.05458 0.03897 -1.38856 0.37635 3.06849 1.67651 -2.84176 -0.14962 0.30412 2.42292 -1.76634 -2.82738 -0.70858 1.38535 -3.11152 -0.05845 0.02275 3.07583 3.12540 -0.00599 -0.42605 -2.57452 1.62243 -2.53343 1.60129 -0.48494 1.61628 -0.53218 -2.61842 -1.66104 0.39536 2.45257 0.49318 2.54958 -1.67639 2.56968 -1.65710 0.40011 2.80411 -0.21723 -1.38339 1.87846 0.70394 -2.31740 -0.01295 -3.10922 1.29697 -1.83199 -1.89552 1.25871 -3.11553 0.03599 0.01370 -3.11796 3.12497 -0.02200 -0.00426 3.13196 -0.01037 3.13577 3.12139 -0.01566 -0.00817 -3.14018 3.13874 0.00674 -0.00257 -3.13907 3.13445 -0.00205 0.01172 -3.13497 -3.13953 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000951 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.817965e-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 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 2 37 3 7 11 4 5 6 8 9 10 12 13 14 24 26 37 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 40 33 41 34 35 34 36 42 38 39 2.4675 2.6855 1.5116 1.5118 1.5115 1.1 1.1075 1.1003 1.1074 1.1 1.1003 1.0999 1.0999 1.1074 1.3561 1.3664 1.5416 1.4929 1.362 1.2931 1.551 1.097 1.1016 1.5475 1.0971 1.0997 1.101 1.4488 1.0989 1.373 1.4107 1.4011 1.4016 1.391 1.7304 1.3919 1.7273 1.3921 1.089 1.3916 1.0891 1.735 1.2092 1.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 15 15 38 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 2 1 37 20 -1 182.9809 -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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 37 37 24 24 37 37 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 40 40 29 29 41 41 30 30 35 35 31 31 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 37 37 37 37 37 37 37 37 37 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 37 37 37 37 37 37 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 15 38 39 15 38 39 15 38 39 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 38 39 1 38 39 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 40 32 40 33 41 33 41 34 35 34 35 34 36 34 36 33 42 33 42 32 42 32 83.5777 -33.25 -157.73 -37.1965 -154.0243 81.4958 -156.0248 87.1475 -37.3324 61.1321 -179.6713 -60.5582 174.6721 -66.1314 52.9818 -53.2172 65.9793 -174.9075 -179.2916 -59.9302 61.4785 66.6446 -173.994 -52.5854 -65.4803 53.8811 175.2897 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0360625812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.2550699999997 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5.932828 10.301689 9.573921 4.522286 3.991566 3.993400 2.703345 2.702982 1.735001 2.859072 2.858008 6.826273 7.934636 5.885320 5.386473 5.384812 0.000000 C15H19BCl3IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.2550699999997 AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-2.0883,-.6509,-.8386;-3.7387,-2.1854,.1664;-5.0453,-1.4255,.1543;-5.3579,-1.1662,-.868;-5.842,-2.0529,.5997;-4.9844,-.4983,.7435;-3.2041,-2.4525,1.5551;-3.8814,-3.1508,2.0844;-2.2047,-2.9112,1.5265;-3.1415,-1.5308,2.1528;-3.7367,-3.4034,-.7285;-4.0418,-3.1564,-1.7561;-2.7457,-3.879,-.768;-4.4529,-4.1511,-.3356;.1095,1.6128,-.6598;-.0778,2.9567,1.095;-.8636,4.0616,1.72;-2.1668,4.0204,.8801;-1.79,3.3797,-.4772;-1.0311,3.9024,2.7924;-.3257,5.0157,1.6024;-2.62,5.0118,.7562;-1.5599,4.1218,-1.2573;-.5934,2.6423,-.1258;.9407,2.2185,1.3943;1.057,1.3966,.3007;-2.9031,3.3781,1.3849;-2.5552,2.6914,-.8624;2.0526,.398,.2604;3.1598,.5258,-.5887;1.9485,-.7503,1.0573;4.1324,-.4661,-.66;2.9176,-1.7482,1.0075;3.9966,-1.596,.1419;4.9841,-.3535,-1.3293;2.8221,-2.6354,1.6318;-.168,.8479,-1.9692;-.8448,1.4331,-2.7826;.6309,.0076,-2.304;3.3408,1.9453,-1.5615;.6068,-.9406,2.1283;5.2042,-2.8394,.0659; 0.2011640 0.1166000 0.0892387 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 455 456 456 456 MxSgAt= 42 MxSgA2= 42. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. 1 0.8013 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12643 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 1.88D-01 1.04D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 3.62D-02 3.65D-02. 123 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 1.84D-03 7.78D-03. 123 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 4.89D-05 7.72D-04. 123 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 7.31D-07 8.37D-05. 123 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 7.65D-09 6.33D-06. 123 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 7.70D-11 5.42D-07. 83 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 7.05D-13 5.73D-08. 30 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 6.64D-15 5.12D-09. 8 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 9.97D-16 1.98D-09. 4 vectors produced by pass 10 Test12= 7.08D-14 1.00D-09 XBig12= 7.17D-16 1.30D-09. 2 vectors produced by pass 11 Test12= 7.08D-14 1.00D-09 XBig12= 4.14D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 988 with 129 vectors. 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0.8003 0.8001 0.8001 0.8001 0.8002 0.8001 0.8001 0.8003 0.8002 0.8000 0.8000 0.8001 0.8001 0.8001 0.8001 0.8002 0.8001 0.8002 0.8001 0.8001 0.8001 0.8002 0.8002 0.8002 0.8002 0.8002 0.8002 0.8002 open 1 1 1 -2449.24225624605 -2449.24225666498 -0.000000418924 -2449.24225668782 -0.000000022847 -2449.24225668816 -0.000000000332 -2449.24225668829 -0.000000000130 -2449.24225668827 0.000000000014 -2449.24225669 6 0.8002 2.253678467343e+03 -1.115517607535e+04 3.723266408485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145282240 LenY= 3145065550 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. 0.8002 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C C C H H B H H Cl Cl Cl 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 35 35 35 0.00034 0.20873 -0.01558 0.00170 0.00976 0.00164 -0.01671 0.00898 0.00159 0.00148 -0.01618 0.00163 0.00159 0.00942 -0.01561 -0.00826 0.00055 -0.00007 -0.00353 -0.00038 -0.00070 0.00001 0.00167 0.02468 0.01239 0.03774 0.00003 0.00097 -0.00648 0.00503 0.00593 0.00017 -0.00021 0.00089 0.00006 0.00009 0.05209 -0.00613 -0.00529 0.00323 0.00062 0.00009 0.30329 234.65336 -17.51499 7.60590 43.63837 7.33032 -18.78877 40.15626 7.09366 6.60238 -18.18509 7.30342 7.11398 42.09701 -17.54970 -9.28921 0.62029 -0.07790 -3.97399 -1.68731 -3.15074 0.04201 7.46131 7.97301 4.00365 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0.7963 -0.4376 0.4176 -0.0056 -0.0036 0.0092 -2.988 -1.91 4.898 -1.066 -0.682 1.748 -0.997 -0.637 1.634 4 H 1 0.203 0.3463 0.9159 0.0562 0.9297 -0.3639 0.9776 -0.1253 -0.1693 -0.005 -0.0025 0.0075 -2.663 -1.312 3.976 -0.95 -0.468 1.419 -0.888 -0.438 1.326 5 H 1 0.511 0.1489 0.8466 0.5703 0.6782 -0.4635 -0.6432 0.7196 0.2616 -0.0055 -0.0035 0.009 -2.949 -1.858 4.807 -1.052 -0.663 1.715 -0.984 -0.62 1.603 6 H 1 0.8036 0.5937 -0.0409 -0.5441 0.7608 0.3537 0.2411 -0.262 0.9345 -0.0075 -0.0067 0.0142 -1.002 -0.902 1.904 -0.358 -0.322 0.68 -0.334 -0.301 0.635 7 C 13 -0.5239 0.7753 0.3528 0.8518 0.4745 0.2221 -0.0047 -0.4169 0.9089 -0.005 -0.0024 0.0074 -2.665 -1.285 3.95 -0.951 -0.459 1.41 -0.889 -0.429 1.318 8 H 1 -0.4168 0.5858 0.6951 0.6516 0.7257 -0.2209 0.6338 -0.3608 0.6842 -0.0057 -0.003 0.0088 -3.056 -1.62 4.676 -1.09 -0.578 1.669 -1.019 -0.54 1.56 9 H 1 -0.5516 0.8325 -0.0513 0.7971 0.508 -0.3264 0.2457 0.2209 0.9438 -0.0057 -0.003 0.0088 -3.059 -1.617 4.676 -1.092 -0.577 1.669 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0.53441 0.54573 0.54892 0.55761 0.55857 0.56577 0.57747 0.58132 0.58720 0.59683 0.59815 0.61144 0.62565 0.62828 0.63417 0.64515 0.64836 0.65534 0.66269 0.67008 0.67364 0.68105 0.68482 0.68703 0.69680 0.69785 0.70283 0.70786 0.71401 0.71826 0.71847 0.72142 0.72405 0.72768 0.72967 0.73337 0.73626 0.74190 0.74590 0.75006 0.75468 0.75670 0.76260 0.76510 0.77459 0.77604 0.78535 0.78992 0.79290 0.79960 0.80057 0.80208 0.80657 0.80992 0.81855 0.82280 0.82569 0.83173 0.83482 0.83792 0.84125 0.84308 0.84908 0.85469 0.85686 0.86347 0.86832 0.87223 0.87481 0.88129 0.88242 0.89329 0.90107 0.91187 0.92036 0.93332 0.93912 0.94296 0.95422 0.96493 0.97345 0.98480 0.99079 1.01092 1.01705 1.02900 1.05862 1.06213 1.06973 1.10979 1.11121 1.11755 1.13405 1.13812 1.14872 1.16106 1.16692 1.17223 1.18708 1.19503 1.19690 1.22390 1.23465 1.23723 1.24667 1.26866 1.28372 1.29603 1.30756 1.31557 1.32607 1.33011 1.33284 1.35784 1.36160 1.36955 1.37847 1.40200 1.43338 1.45262 1.45404 1.46850 1.49324 1.50588 1.53059 1.53837 1.55504 1.55766 1.56249 1.57443 1.60264 1.61810 1.62530 1.62724 1.63201 1.63332 1.63586 1.64079 1.66268 1.68059 1.68285 1.68478 1.69681 1.70743 1.75605 1.77599 1.78284 1.79403 1.79941 1.80583 1.81145 1.81604 1.84562 1.84825 1.85333 1.85931 1.86015 1.86244 1.86876 1.87526 1.89146 1.89496 1.89869 1.89988 1.90450 1.91811 1.92634 1.92744 1.93040 1.93427 1.94566 1.95570 1.96662 1.97693 1.97927 1.99507 1.99940 2.00085 2.00367 2.01984 2.02066 2.03744 2.08442 2.08923 2.09547 2.10006 2.11493 2.12557 2.13920 2.16030 2.17065 2.17529 2.19052 2.22333 2.23185 2.25752 2.26039 2.26104 2.28630 2.29386 2.29890 2.30044 2.31360 2.32731 2.34287 2.35027 2.36549 2.38030 2.39363 2.41632 2.43064 2.44359 2.44632 2.45344 2.47358 2.47436 2.49119 2.51929 2.52468 2.53887 2.54980 2.58556 2.63636 2.63896 2.63913 2.66961 2.67237 2.68031 2.68797 2.69596 2.70176 2.71770 2.72832 2.73077 2.74880 2.76855 2.77347 2.81296 2.83531 2.84682 2.86401 2.86936 2.88342 2.92457 2.93015 2.94607 2.95077 2.97060 2.97234 2.98992 3.01827 3.02499 3.02988 3.03097 3.03581 3.07000 3.10138 3.11848 3.15417 3.15512 3.15948 3.20564 3.24454 3.40656 3.44881 3.53463 3.59369 19.01285 19.03051 19.71078 56.71243 2-A. -3.26492134e-01 1.53563356e+00 1.19657330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8299 3.9032 3.0414 5.0173 -170.1615 -153.9426 -185.0021 -9.2123 -7.3189 0.3879 -0.4594 15.7595 -15.3001 -9.2123 -7.3189 0.3879 -83.1539 56.9434 -5.6800 -74.0592 -11.0754 -15.6661 -28.2818 -9.3497 10.9154 -10.8418 -8790.6994 -4623.4637 -1660.8657 58.2548 -34.9202 -111.4648 52.8739 32.8854 39.0073 -2255.9734 -1745.0374 -1075.4668 -10.4126 4.6219 -20.8590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2449.2422567 0.800156 0. 0.750492 7.087E-9 1.684E-6 -3.2514778,13.8222679,-10.5707901,-3.9044427,-4.5817246,-4.1327598 C01 [X(C15H19B1Cl3I1N3)] 0.1225401 1.8006118 0.7995852 0.000000097 -0.000002084 0.000003001 0.000001672 -0.000000461 0.000001121 0.000001065 -0.000000598 0.000000122 -0.000001455 -0.000003371 0.000001453 0.000001000 -0.000000754 0.000003056 0.000000614 -0.000000962 -0.000000857 -0.000000505 -0.000002007 0.000001871 0.000001726 -0.000001772 0.000001487 0.000002353 0.000001469 0.000001348 -0.000000704 0.000000312 0.000001316 0.000000151 -0.000000998 0.000001756 -0.000000083 -0.000001855 0.000002475 0.000001572 -0.000000772 0.000001617 0.000001845 -0.000001911 0.000003207 -0.000001544 -0.000000350 -0.000000058 0.000000001 0.000000999 -0.000002243 -0.000001492 0.000000602 -0.000002068 -0.000001573 -0.000000221 -0.000001825 -0.000001561 -0.000001088 -0.000001249 -0.000001097 0.000001023 -0.000002117 -0.000001782 0.000000877 -0.000002616 -0.000002137 -0.000000485 -0.000002344 -0.000001762 -0.000000953 -0.000001673 -0.000000415 0.000000443 -0.000001597 -0.000002303 -0.000000385 0.000001516 -0.000003029 -0.000001801 -0.000003462 -0.000001277 -0.000000242 -0.000001401 -0.000001377 -0.000001127 -0.000001144 0.000004802 0.000005234 0.000000614 -0.000001843 -0.000001808 -0.000002332 0.000002135 0.000002232 0.000001788 0.000000342 0.000000617 -0.000000579 0.000001476 0.000002321 0.000001236 0.000001158 0.000001872 0.000000025 0.000000669 0.000001373 0.000000016 0.000001714 0.000001940 0.000000805 0.000000726 -0.000000139 -0.000002506 -0.000001454 -0.000001296 -0.000000046 -0.000002173 0.000000127 0.000000643 0.000002675 0.000001604 -0.000000610 -0.000000142 0.000002049 -0.000000739 0.000001913 0.000002349 0.000000995 466.2550699999997 AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-1.5193,-.6033,-.6254;-3.4946,-1.3716,.6383;-4.5516,-.3174,.4011;-4.8079,-.2281,-.6649;-5.4758,-.5913,.9465;-4.2321,.6708,.7645;-3.0178,-1.4423,2.0712;-3.8438,-1.7947,2.7191;-2.1776,-2.1426,2.1878;-2.6979,-.4577,2.4441;-3.8381,-2.7193,.0466;-4.0906,-2.6448,-1.0213;-3.0107,-3.4357,.1561;-4.7181,-3.1393,.5717;1.2054,.9765,-.8829;1.4242,2.6898,.509;.976,4.0764,.8332;-.3106,4.1884,-.0257;-.1502,3.1753,-1.1844;.7975,4.2194,1.9061;1.7456,4.8004,.5216;-.4862,5.2079,-.3909;.2508,3.6291,-2.104;.8148,2.2497,-.6268;2.2162,1.7984,1.0092;2.0835,.7454,.1382;-1.1792,3.8982,.5833;-1.0799,2.6442,-1.4317;2.7761,-.4622,.3667;3.857,-.8314,-.4447;2.3888,-1.3257,1.4006;4.5284,-2.0338,-.2488;3.0557,-2.5279,1.6186;4.1156,-2.8705,.7844;5.3632,-2.3081,-.892;2.7423,-3.1891,2.4252;.7035,.0311,-1.9924;.1879,.5702,-2.9441;1.2416,-1.0442,-2.0943;4.3864,.2252,-1.7087;1.0705,-.9017,2.433;4.9464,-4.3717,1.0426; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 120 C1[X(C15H19BCl3IN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.2550699999997 AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-1.5193,-.6033,-.6254;-3.4946,-1.3716,.6383;-4.5516,-.3174,.4011;-4.8079,-.2281,-.6649;-5.4758,-.5913,.9465;-4.2321,.6708,.7645;-3.0178,-1.4423,2.0712;-3.8438,-1.7947,2.7191;-2.1776,-2.1426,2.1878;-2.6979,-.4577,2.4441;-3.8381,-2.7193,.0466;-4.0906,-2.6448,-1.0213;-3.0107,-3.4357,.1561;-4.7181,-3.1393,.5717;1.2054,.9765,-.8829;1.4242,2.6898,.509;.976,4.0764,.8332;-.3106,4.1884,-.0257;-.1502,3.1753,-1.1844;.7975,4.2194,1.9061;1.7456,4.8004,.5216;-.4862,5.2079,-.3909;.2508,3.6291,-2.104;.8148,2.2497,-.6268;2.2162,1.7984,1.0092;2.0835,.7454,.1382;-1.1792,3.8982,.5833;-1.0799,2.6442,-1.4317;2.7761,-.4622,.3667;3.857,-.8314,-.4447;2.3888,-1.3257,1.4006;4.5283,-2.0338,-.2488;3.0557,-2.5279,1.6186;4.1156,-2.8705,.7844;5.3632,-2.3081,-.892;2.7423,-3.1891,2.4252;.7035,.0311,-1.9924;.1879,.5702,-2.9441;1.2416,-1.0442,-2.0943;4.3864,.2252,-1.7087;1.0705,-.9017,2.433;4.9464,-4.3717,1.0426; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 35 35 35 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 3 3 3 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_tBuI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 2 37 3 7 11 4 5 6 8 9 10 12 13 14 24 26 37 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 40 33 41 34 35 34 36 42 38 39 2.4675 2.6855 1.5116 1.5118 1.5115 1.1 1.1075 1.1003 1.1074 1.1 1.1003 1.0999 1.0999 1.1074 1.3561 1.3664 1.5416 1.4929 1.362 1.2931 1.551 1.097 1.1016 1.5475 1.0971 1.0997 1.101 1.4488 1.0989 1.373 1.4107 1.4011 1.4016 1.391 1.7304 1.3919 1.7273 1.3921 1.089 1.3916 1.0891 1.735 1.2092 1.2068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 15 15 38 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 26 37 37 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 16 19 19 26 25 29 29 30 31 31 32 40 40 33 41 41 34 35 35 34 36 36 33 42 42 15 38 39 38 39 39 105.2062 104.3297 105.0156 113.696 113.6712 113.6418 111.8147 109.5011 111.8068 107.6285 108.3467 107.5656 109.5231 111.7854 111.7816 107.7639 107.6605 108.1589 111.8299 111.7693 109.4604 108.2668 107.6753 107.6688 101.6951 128.16 130.0418 110.2962 137.7475 111.9543 101.2959 112.4728 109.8343 113.4047 112.0558 107.7327 106.3422 112.5939 109.2364 112.067 108.8939 107.6439 113.1595 101.4847 113.4032 110.0127 108.6245 109.958 109.391 135.9672 114.364 102.9481 113.9853 125.5433 120.4144 120.693 120.7468 118.5563 121.2321 119.8814 118.8842 121.0129 120.0342 118.9521 118.7534 120.3029 120.9432 118.9271 120.1653 120.9053 121.5117 119.2417 119.246 92.7518 98.8024 101.6292 115.5905 117.5153 121.3925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 2 2 1 1 37 37 20 20 -1 -2 182.9809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3221 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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 37 37 24 24 37 37 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 40 40 29 29 41 41 30 30 35 35 31 31 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 37 37 37 37 37 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 37 37 37 37 37 37 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 15 38 39 15 38 39 15 38 39 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 38 39 1 38 39 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 40 32 40 33 41 33 41 34 35 34 35 34 36 34 36 33 42 33 42 32 42 32 42 83.5777 -33.25 -157.73 -37.1965 -154.0243 81.4958 -156.0248 87.1475 -37.3324 61.1321 -179.6713 -60.5582 174.6721 -66.1314 52.9818 -53.2172 65.9793 -174.9075 -179.2916 -59.9302 61.4785 66.6446 -173.994 -52.5854 -65.4803 53.8811 175.2897 -61.2735 60.2974 179.4888 53.1893 174.7602 -66.0484 -174.6738 -53.1029 66.0886 -1.5905 -174.9398 174.984 1.6346 1.4663 178.7135 -175.0153 2.2319 -79.5564 21.5649 175.8131 96.0604 -162.8183 -8.5702 17.4248 138.8231 -101.2035 -161.9973 -40.599 79.3745 -178.2779 -3.3477 1.3031 176.2333 179.0728 -0.3428 -24.4123 -147.5103 92.957 -145.156 91.7459 -27.7868 92.6047 -30.4934 -150.0261 -95.1689 22.654 140.5237 28.2591 146.0821 -96.0483 147.2343 -94.9428 22.9269 160.6642 -12.448 -79.2618 107.626 40.3334 -132.7788 -0.7424 -178.1452 74.3151 -104.9625 -108.6014 72.121 -178.5085 2.0587 0.7846 -178.6481 179.0476 -1.2618 -0.2452 179.4454 -0.5925 179.6663 178.8457 -0.8955 -0.4664 -179.9185 179.8397 0.3877 -0.1483 -179.8565 179.5912 -0.117 0.6707 -179.6211 -179.8814 -0.1732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04147 0.00017 0.00158 0.00264 0.00348 0.00353 0.00435 0.00728 0.00838 0.00942 0.01024 0.01549 0.01684 0.01821 0.01833 0.02042 0.02113 0.02235 0.02331 0.02418 0.02533 0.02605 0.02864 0.03121 0.03315 0.03440 0.03544 0.03697 0.03962 0.04048 0.04097 0.04200 0.04294 0.04313 0.04386 0.04435 0.04449 0.04476 0.04553 0.04563 0.04573 0.04699 0.04988 0.05432 0.05675 0.06240 0.06581 0.07180 0.07805 0.09074 0.09840 0.09933 0.10248 0.10861 0.11352 0.11978 0.12001 0.12401 0.13821 0.14018 0.14053 0.14164 0.14183 0.14818 0.16140 0.16171 0.17027 0.17228 0.17499 0.17643 0.18385 0.18775 0.20688 0.22512 0.23401 0.23478 0.23762 0.24170 0.24500 0.24661 0.25008 0.26155 0.27688 0.27888 0.28253 0.29379 0.30350 0.30386 0.31170 0.32371 0.32799 0.32818 0.33305 0.33691 0.33753 0.34080 0.34391 0.34420 0.34505 0.34544 0.34623 0.34627 0.34677 0.34781 0.35141 0.35256 0.35844 0.36171 0.37294 0.37362 0.40453 0.42381 0.44178 0.45586 0.47582 0.49820 0.50625 0.51484 0.53290 0.64560 R1 R2 D49 D46 A75 1 0.69193 -0.61337 0.13727 0.13258 0.10668 R17 D47 D50 A76 D34 Angle between quadratic step and forces= 79.84 degrees. 1 2 0.00077658 0.00000034 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 4.66296 5.07491 2.85643 2.85687 2.85627 2.07873 2.09291 2.07927 2.09268 2.07867 2.07931 2.07855 2.07855 2.09274 2.56273 2.58215 2.91318 2.82113 2.57382 2.44355 2.93097 2.07303 2.08173 2.92428 2.07330 2.07823 2.08061 2.73789 2.07659 2.59455 2.66590 2.64774 2.64873 2.62861 3.26995 2.63035 3.26406 2.63077 2.05799 2.62980 2.05807 3.27868 2.28503 2.28051 1.83619 1.82090 1.83287 1.98437 1.98394 1.98342 1.95153 1.91116 1.95140 1.87847 1.89101 1.87737 1.91154 1.95102 1.95096 1.88083 1.87903 1.88773 1.95180 1.95074 1.91044 1.88961 1.87929 1.87917 1.77491 2.23681 2.26966 1.92503 2.40415 1.95397 1.76795 1.96302 1.91697 1.97928 1.95574 1.88029 1.85602 1.96513 1.90653 1.95594 1.90056 1.87874 1.97501 1.77124 1.97926 1.92008 1.89586 1.91913 1.90923 2.37308 1.99603 1.79678 1.98942 2.19114 2.10163 2.10649 2.10743 2.06920 2.11590 2.09232 2.07492 2.11207 2.09499 2.07611 2.07264 2.09968 2.11086 2.07567 2.09728 2.11020 2.12078 2.08116 2.08124 1.61882 1.72443 1.77376 2.01743 2.05103 2.11870 3.19362 3.07740 1.45871 -0.58032 -2.75291 -0.64920 -2.68823 1.42237 -2.72315 1.52101 -0.65157 1.06696 -3.13586 -1.05694 3.04860 -1.15421 0.92471 -0.92882 1.15156 -3.05271 -3.12923 -1.04598 1.07300 1.16317 -3.03677 -0.91779 -1.14285 0.94040 3.05938 -1.06942 1.05239 3.13267 0.92833 3.05014 -1.15276 -3.04863 -0.92682 1.15346 -0.02776 -3.05328 3.05405 0.02853 0.02559 3.11914 -3.05459 0.03895 -1.38852 0.37638 3.06852 1.67657 -2.84172 -0.14958 0.30412 2.42292 -1.76633 -2.82739 -0.70859 1.38535 -3.11154 -0.05843 0.02274 3.07585 3.12541 -0.00598 -0.42607 -2.57454 1.62241 -2.53345 1.60127 -0.48497 1.61626 -0.53221 -2.61845 -1.66101 0.39539 2.45260 0.49321 2.54961 -1.67636 2.56972 -1.65706 0.40015 2.80412 -0.21726 -1.38338 1.87843 0.70395 -2.31743 -0.01296 -3.10922 1.29704 -1.83194 -1.89545 1.25875 -3.11556 0.03593 0.01369 -3.11800 3.12497 -0.02202 -0.00428 3.13191 -0.01034 3.13577 3.12145 -0.01563 -0.00814 -3.14017 3.13880 0.00677 -0.00259 -3.13909 3.13446 -0.00204 0.01171 -3.13498 -3.13952 -0.00302 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AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-2.0883,-.6509,-.8386;-3.7387,-2.1854,.1664;-5.0453,-1.4255,.1543;-5.3579,-1.1662,-.868;-5.842,-2.0529,.5997;-4.9844,-.4983,.7435;-3.2041,-2.4525,1.5551;-3.8814,-3.1508,2.0844;-2.2047,-2.9112,1.5265;-3.1415,-1.5308,2.1528;-3.7367,-3.4034,-.7285;-4.0418,-3.1564,-1.7561;-2.7457,-3.879,-.768;-4.4529,-4.1511,-.3356;.1095,1.6128,-.6598;-.0778,2.9567,1.095;-.8636,4.0616,1.72;-2.1668,4.0204,.8801;-1.79,3.3797,-.4772;-1.0311,3.9024,2.7924;-.3257,5.0157,1.6024;-2.62,5.0118,.7562;-1.5599,4.1218,-1.2573;-.5934,2.6423,-.1258;.9407,2.2185,1.3943;1.057,1.3966,.3007;-2.9031,3.3781,1.3849;-2.5552,2.6914,-.8624;2.0526,.398,.2604;3.1598,.5258,-.5887;1.9485,-.7503,1.0573;4.1324,-.4661,-.66;2.9176,-1.7482,1.0075;3.9966,-1.596,.1419;4.9841,-.3535,-1.3293;2.8221,-2.6354,1.6318;-.168,.8479,-1.9692;-.8448,1.4331,-2.7826;.6309,.0076,-2.304;3.3408,1.9453,-1.5615;.6068,-.9406,2.1283;5.2042,-2.8394,.0659; 0.2011640 0.1166000 0.0892387 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2449.24225668830 -2449.24225669 1 0.8002 2.253678467005e+03 -1.115517607223e+04 3.723266405704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145282240 LenY= 3145065550 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. 0.8002 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12657 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 3.63D+02 8.34D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 3.61D+01 8.79D-01. 126 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 1.62D+00 2.13D-01. 126 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 3.06D-02 1.79D-02. 126 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 3.70D-04 1.36D-03. 126 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 4.06D-06 2.34D-04. 126 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 4.25D-08 1.44D-05. 79 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 4.38D-10 1.95D-06. 24 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 4.23D-12 1.57D-07. 3 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 4.18D-14 1.74D-08. 3 vectors produced by pass 10 Test12= 7.08D-14 1.00D-09 XBig12= 5.46D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 991 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.248 51.229 329.108 -28.944 -17.999 208.854 338.820 28.965 332.746 -37.256 -31.043 263.831 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 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C C C H H B H H Cl Cl Cl 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 35 35 35 0.00034 0.20873 -0.01558 0.00170 0.00976 0.00164 -0.01671 0.00898 0.00159 0.00148 -0.01618 0.00163 0.00159 0.00942 -0.01561 -0.00826 0.00055 -0.00007 -0.00353 -0.00038 -0.00070 0.00001 0.00167 0.02468 0.01239 0.03774 0.00003 0.00097 -0.00648 0.00503 0.00593 0.00017 -0.00021 0.00089 0.00006 0.00009 0.05209 -0.00613 -0.00529 0.00323 0.00062 0.00009 0.30329 234.65336 -17.51502 7.60591 43.63839 7.33037 -18.78876 40.15629 7.09366 6.60236 -18.18507 7.30343 7.11393 42.09702 -17.54961 -9.28930 0.62030 -0.07790 -3.97400 -1.68732 -3.15077 0.04201 7.46131 7.97303 4.00369 12.19324 0.13390 4.35486 -7.28901 5.65334 6.66170 0.18621 -0.23941 0.99601 0.27388 0.40490 74.71553 -27.41376 -23.63622 1.41483 0.27216 0.03998 0.10822 83.73015 -6.24979 2.71398 15.57126 2.61566 -6.70430 14.32876 2.53119 2.35589 -6.48888 2.60605 2.53843 15.02126 -6.26214 -3.31465 0.22134 -0.02780 -1.41802 -0.60208 -1.12427 0.01499 2.66238 2.84497 1.42862 4.35085 0.04778 1.55392 -2.60090 2.01725 2.37706 0.06644 -0.08543 0.35540 0.09773 0.14448 26.66036 -9.78191 -8.43399 0.50485 0.09711 0.01427 0.10117 78.27193 -5.84238 2.53706 14.55620 2.44515 -6.26726 13.39470 2.36619 2.20231 -6.06589 2.43616 2.37295 14.04205 -5.85392 -3.09858 0.20691 -0.02599 -1.32558 -0.56283 -1.05098 0.01401 2.48883 2.65952 1.33549 4.06723 0.04466 1.45263 -2.43135 1.88575 2.22210 0.06211 -0.07986 0.33223 0.09136 0.13506 24.92242 -9.14425 -7.88419 0.47194 0.09078 0.01334 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 -0.019103 0.093556 0.011613 0.004416 0.006907 0.001151 -0.005989 -0.003119 0.001236 -0.003141 -0.006890 -0.003812 -0.002719 -0.002883 -0.004959 -0.002567 -0.001134 -0.000499 0.000685 -0.000490 -0.000802 -0.000190 -0.000452 0.002002 0.007837 0.001575 0.000156 0.002523 0.001859 0.000963 -0.001873 0.002094 0.000915 0.000522 0.000979 0.000328 0.047247 0.001876 0.003733 0.012474 -0.001169 -0.000401 -0.003169 0.046481 -0.004585 -0.001525 -0.002608 0.002941 -0.005550 -0.002258 -0.002424 -0.004328 0.009134 -0.001307 0.005033 0.005357 -0.019645 -0.004878 0.000589 0.000733 0.001038 0.000153 0.000913 0.000713 0.002196 0.038289 0.002506 0.037724 0.000107 -0.000276 -0.000103 -0.003708 -0.002068 -0.000194 0.000524 -0.000732 -0.000353 0.000075 0.009035 -0.005373 0.007213 -0.008528 -0.000101 -0.001309 0.022272 -0.140037 -0.007028 -0.002892 -0.004300 -0.004093 0.011539 0.005376 0.001187 0.007470 -0.002244 0.005118 -0.002315 -0.002474 0.024605 0.007444 0.000545 -0.000234 -0.001724 0.000337 -0.000111 -0.000522 -0.001744 -0.040292 -0.010343 -0.039299 -0.000264 -0.002247 -0.001756 0.002745 0.003941 -0.001900 -0.001439 0.000210 -0.000627 -0.000403 -0.056282 0.003497 -0.010946 -0.003946 0.001270 0.001711 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 -0.050222 0.355067 -0.008136 -0.004255 -0.001392 -0.005937 -0.001678 0.001070 -0.002042 0.001881 0.001616 0.001994 -0.003676 0.003337 0.027904 -0.018997 -0.000796 -0.001259 -0.003194 -0.000349 -0.000262 -0.000790 -0.002347 0.109420 0.060616 0.155676 -0.000697 -0.002465 -0.005146 -0.001535 -0.001685 -0.002111 -0.002097 0.000964 -0.000565 -0.000576 0.128512 0.000425 -0.007397 0.003129 0.000371 0.001100 0.031160 -0.234873 -0.001099 0.004624 -0.002111 -0.002987 0.004737 0.000436 0.005897 0.002659 0.001532 0.001382 -0.002992 -0.000143 -0.048212 0.011664 -0.000371 -0.001287 0.000032 -0.000436 0.000029 -0.000424 0.000532 -0.069989 -0.053045 -0.110258 -0.001100 -0.000277 0.000106 -0.000706 0.005568 -0.000847 -0.000709 0.002860 -0.000109 0.000369 -0.079110 0.010073 -0.011806 0.006506 0.002916 0.001961 0.026122 -0.219836 0.001072 -0.003104 -0.000593 0.002094 -0.005102 -0.004426 -0.004009 0.002575 0.009087 0.006038 0.004450 0.003246 -0.043112 0.012477 0.001629 0.001627 0.000680 0.001074 0.001187 0.000563 -0.000578 -0.078826 -0.053016 -0.127113 0.000795 0.000369 -0.002727 0.003423 -0.002995 -0.001554 -0.001800 0.002093 0.000003 -0.000435 -0.066885 -0.014244 0.005451 0.002324 -0.000517 0.001181 0.7059 0.6012 -0.3745 0.0841 0.4538 0.8871 0.7033 -0.6577 0.2698 -0.0784 0.0386 0.0398 -8.428 4.148 4.28 -3.007 1.48 1.527 -2.811 1.384 1.428 1 I 127 -0.6715 0.7402 0.0343 0.3263 0.2539 0.9105 0.6653 0.6226 -0.412 -0.2858 -0.2855 0.5713 -38.355 -38.314 76.669 -13.686 -13.671 27.358 -12.794 -12.78 25.574 2 C 13 0.3176 0.8359 -0.4477 0.226 0.3918 0.8919 0.9209 -0.3844 -0.0644 -0.0083 -0.0068 0.0151 -1.107 -0.917 2.024 -0.395 -0.327 0.722 -0.369 -0.306 0.675 3 C 13 -0.2165 0.4385 0.8723 0.5648 0.785 -0.2544 0.7963 -0.4376 0.4176 -0.0056 -0.0036 0.0092 -2.988 -1.91 4.898 -1.066 -0.682 1.748 -0.997 -0.637 1.634 4 H 1 0.203 0.3463 0.9159 0.0562 0.9297 -0.3639 0.9776 -0.1253 -0.1693 -0.005 -0.0025 0.0075 -2.663 -1.312 3.976 -0.95 -0.468 1.419 -0.888 -0.438 1.326 5 H 1 0.511 0.1489 0.8466 0.5703 0.6782 -0.4635 -0.6432 0.7196 0.2616 -0.0055 -0.0035 0.009 -2.949 -1.858 4.807 -1.052 -0.663 1.715 -0.984 -0.62 1.603 6 H 1 0.8036 0.5937 -0.0409 -0.5441 0.7608 0.3537 0.2411 -0.262 0.9345 -0.0075 -0.0067 0.0142 -1.002 -0.902 1.904 -0.358 -0.322 0.68 -0.334 -0.301 0.635 7 C 13 -0.5239 0.7753 0.3528 0.8518 0.4745 0.2221 -0.0047 -0.4169 0.9089 -0.005 -0.0024 0.0074 -2.665 -1.285 3.95 -0.951 -0.459 1.41 -0.889 -0.429 1.318 8 H 1 -0.4168 0.5858 0.6951 0.6516 0.7257 -0.2209 0.6338 -0.3608 0.6842 -0.0057 -0.003 0.0088 -3.056 -1.62 4.676 -1.09 -0.578 1.669 -1.019 -0.54 1.56 9 H 1 -0.5516 0.8325 -0.0513 0.7971 0.508 -0.3264 0.2457 0.2209 0.9438 -0.0057 -0.003 0.0088 -3.059 -1.617 4.676 -1.092 -0.577 1.669 -1.02 -0.539 1.56 10 H 1 -0.6489 -0.3115 0.6942 0.7542 -0.3842 0.5325 0.1009 0.8691 0.4842 -0.0078 -0.0066 0.0144 -1.04 -0.89 1.93 -0.371 -0.318 0.689 -0.347 -0.297 0.644 11 C 13 -0.5615 0.75 -0.3497 0.81 0.4116 -0.4177 0.1694 0.5178 0.8386 -0.0056 -0.0035 0.0091 -2.995 -1.873 4.869 -1.069 -0.668 1.737 -0.999 -0.625 1.624 12 H 1 0.6818 -0.0695 0.7283 0.6317 0.5581 -0.5381 -0.369 0.8269 0.4244 -0.0055 -0.0034 0.009 -2.956 -1.824 4.779 -1.055 -0.651 1.705 -0.986 -0.608 1.594 13 H 1 0.7039 -0.4106 0.5796 -0.6485 -0.0385 0.7603 0.2898 0.911 0.2934 -0.0049 -0.0025 0.0075 -2.639 -1.343 3.982 -0.942 -0.479 1.421 -0.88 -0.448 1.328 14 H 1 0.1402 0.8002 0.583 0.8394 -0.4084 0.3587 -0.5251 -0.4391 0.729 -0.0462 -0.0391 0.0853 -6.195 -5.252 11.447 -2.211 -1.874 4.084 -2.066 -1.752 3.818 15 C 13 0.6244 0.6643 -0.4109 0.4674 0.1037 0.8779 -0.6258 0.7403 0.2458 -0.0305 0.0151 0.0153 -4.086 2.03 2.056 -1.458 0.724 0.734 -1.363 0.677 0.686 16 C 13 0.8224 0.5088 -0.2545 0.5204 -0.492 0.6979 -0.2299 0.7064 0.6694 -0.0015 -9.0E-4 0.0024 -0.203 -0.118 0.321 -0.072 -0.042 0.115 -0.068 -0.039 0.107 17 C 13 0.6247 -0.1848 0.7587 0.6259 0.6994 -0.3451 -0.4669 0.6904 0.5526 -0.0017 -0.0012 0.0029 -0.227 -0.16 0.387 -0.081 -0.057 0.138 -0.076 -0.054 0.129 18 C 13 0.6064 0.622 -0.4953 0.4113 0.2878 0.8649 -0.6805 0.7282 0.0813 -0.0026 -0.0015 0.0041 -0.351 -0.199 0.55 -0.125 -0.071 0.196 -0.117 -0.066 0.183 19 C 13 0.1792 -0.6926 0.6987 0.9454 0.3179 0.0726 -0.2723 0.6475 0.7117 -8.0E-4 -6.0E-4 0.0015 -0.448 -0.342 0.79 -0.16 -0.122 0.282 -0.15 -0.114 0.264 20 H 1 -0.6245 -0.4674 0.6257 0.7768 -0.2887 0.5597 -0.0809 0.8356 0.5434 -0.001 -7.0E-4 0.0017 -0.548 -0.365 0.913 -0.196 -0.13 0.326 -0.183 -0.122 0.304 21 H 1 0.5262 -0.0413 0.8494 0.6993 0.5894 -0.4046 -0.4839 0.8068 0.339 -8.0E-4 -6.0E-4 0.0014 -0.433 -0.326 0.759 -0.155 -0.116 0.271 -0.145 -0.109 0.253 22 H 1 -0.6329 -0.2529 0.7318 0.5885 0.4569 0.667 -0.5031 0.8528 -0.1403 -0.002 -0.0017 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0.4540411 -0.6228489 0.116675 -0.056545 0.1085892 -0.0942577 385.4871296|25.4938397|295.4617427|-43.9442325|-30.6473365|220.2617389 0.000000099 -0.000002060 0.000002996 0.000001686 -0.000000439 0.000001123 0.000001055 -0.000000584 0.000000118 -0.000001453 -0.000003373 0.000001445 0.000000990 -0.000000758 0.000003064 0.000000620 -0.000000959 -0.000000854 -0.000000493 -0.000002019 0.000001883 0.000001709 -0.000001777 0.000001495 0.000002368 0.000001454 0.000001348 -0.000000697 0.000000335 0.000001320 0.000000146 -0.000001013 0.000001728 -0.000000087 -0.000001851 0.000002455 0.000001603 -0.000000796 0.000001621 0.000001815 -0.000001919 0.000003224 -0.000001643 -0.000000229 -0.000000135 -0.000000002 0.000000869 -0.000002329 -0.000001488 0.000000622 -0.000002057 -0.000001582 -0.000000244 -0.000001847 -0.000001504 -0.000001140 -0.000001235 -0.000001097 0.000001025 -0.000002111 -0.000001780 0.000000879 -0.000002617 -0.000002137 -0.000000484 -0.000002341 -0.000001778 -0.000000964 -0.000001648 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AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-1.5193,-.6033,-.6254;-3.4946,-1.3716,.6383;-4.5516,-.3174,.4011;-4.8079,-.2281,-.6649;-5.4758,-.5913,.9465;-4.2321,.6708,.7645;-3.0178,-1.4423,2.0712;-3.8438,-1.7947,2.7191;-2.1776,-2.1426,2.1878;-2.6979,-.4577,2.4441;-3.8381,-2.7193,.0466;-4.0906,-2.6448,-1.0213;-3.0107,-3.4357,.1561;-4.7181,-3.1393,.5717;1.2054,.9765,-.8829;1.4242,2.6898,.509;.976,4.0764,.8332;-.3106,4.1884,-.0257;-.1502,3.1753,-1.1844;.7975,4.2194,1.9061;1.7456,4.8004,.5216;-.4862,5.2079,-.3909;.2508,3.6291,-2.104;.8148,2.2497,-.6268;2.2162,1.7984,1.0092;2.0835,.7454,.1382;-1.1792,3.8982,.5833;-1.0799,2.6442,-1.4317;2.7761,-.4622,.3667;3.857,-.8314,-.4447;2.3888,-1.3257,1.4006;4.5284,-2.0338,-.2488;3.0557,-2.5279,1.6186;4.1156,-2.8705,.7844;5.3632,-2.3081,-.892;2.7423,-3.1891,2.4252;.7035,.0311,-1.9924;.1879,.5702,-2.9441;1.2416,-1.0442,-2.0943;4.3864,.2252,-1.7087;1.0705,-.9017,2.433;4.9464,-4.3717,1.0426; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H19BCl3IN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.2550699999997 AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-1.5193,-.6033,-.6254;-3.4946,-1.3716,.6383;-4.5516,-.3174,.4011;-4.8079,-.2281,-.6649;-5.4758,-.5913,.9465;-4.2321,.6708,.7645;-3.0178,-1.4423,2.0712;-3.8438,-1.7947,2.7191;-2.1776,-2.1426,2.1878;-2.6979,-.4577,2.4441;-3.8381,-2.7193,.0466;-4.0906,-2.6448,-1.0213;-3.0107,-3.4357,.1561;-4.7181,-3.1393,.5717;1.2054,.9765,-.8829;1.4242,2.6898,.509;.976,4.0764,.8332;-.3106,4.1884,-.0257;-.1502,3.1753,-1.1844;.7975,4.2194,1.9061;1.7456,4.8004,.5216;-.4862,5.2079,-.3909;.2508,3.6291,-2.104;.8148,2.2497,-.6268;2.2162,1.7984,1.0092;2.0835,.7454,.1382;-1.1792,3.8982,.5833;-1.0799,2.6442,-1.4317;2.7761,-.4622,.3667;3.857,-.8314,-.4447;2.3888,-1.3257,1.4006;4.5283,-2.0338,-.2488;3.0557,-2.5279,1.6186;4.1156,-2.8705,.7844;5.3632,-2.3081,-.892;2.7423,-3.1891,2.4252;.7035,.0311,-1.9924;.1879,.5702,-2.9441;1.2416,-1.0442,-2.0943;4.3864,.2252,-1.7087;1.0705,-.9017,2.433;4.9464,-4.3717,1.0426; chk=4tay_tBuI_TS.chk Mem=24000MB NProc=16 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 35 35 35 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 3 3 3 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1172 A 1031 A 1031 1608 1172 106 105 2729.0257937840 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368509483 0.000000 2.467531 0.000000 3.214051 1.511557 0.000000 3.310139 2.174994 1.100014 0.000000 4.257311 2.151537 1.107522 1.781724 0.000000 3.303666 2.175117 1.100303 1.783999 1.781241 0.000000 3.196993 1.511789 2.531214 3.487808 2.833904 2.765351 0.000000 4.243619 2.151927 2.838404 3.851649 2.693307 3.170215 1.107397 0.000000 3.273617 2.174812 3.487025 4.326827 3.850400 3.763240 1.099983 1.783136 0.000000 3.291182 2.175025 2.762209 3.764407 3.158743 2.539418 1.100324 1.782236 1.781878 0.000000 3.210265 1.511471 2.530589 2.766367 2.832018 3.487613 2.530359 2.827919 2.770302 3.487528 0.000000 3.306934 2.175035 2.766344 2.545965 3.163558 3.768601 3.487230 3.843761 3.769654 4.328073 1.099921 0.000000 3.295115 2.174285 3.486888 3.767331 3.846076 4.327320 2.764352 3.155309 2.548369 3.768482 1.099922 1.782716 0.000000 4.253950 2.150870 2.831912 3.164165 2.684563 3.845786 2.831875 2.680254 3.171664 3.844223 1.107428 1.782105 1.782031 0.000000 3.160075 5.469642 6.038701 6.136638 7.102335 5.689800 5.693171 6.793262 5.531910 5.325540 6.321359 6.417162 6.190540 7.358164 0.000000 4.560197 6.380076 6.690671 6.980778 7.652911 6.011278 6.264602 7.262715 6.256393 5.535588 7.560664 7.823823 7.570660 8.468128 2.218257 0.000000 5.500303 7.050115 7.074365 7.363865 7.964056 6.223126 6.923768 7.826710 7.103201 6.053983 8.365147 8.618793 8.531382 9.195475 3.550620 1.492876 0.000000 4.977993 6.441362 6.202431 6.335564 7.104197 5.326891 6.590118 7.470933 6.961733 5.777984 7.756558 7.872181 8.090152 8.571860 3.653664 2.354014 1.551005 0.000000 4.057691 5.931382 5.838290 5.792030 6.862258 5.170398 6.335946 7.319958 6.615284 5.732012 7.061350 7.030419 7.327054 7.988958 2.600649 2.362682 2.480107 1.547464 0.000000 5.918943 7.161543 7.173594 7.603338 7.963553 6.260423 6.829189 7.640178 7.028847 5.863656 8.549367 8.920750 8.727297 9.292584 4.296614 2.164275 1.097001 2.227272 3.396966 0.000000 6.416791 8.097292 8.115511 8.345205 9.022196 7.269516 8.003861 8.919984 8.146907 7.147605 9.378132 9.585021 9.517890 10.238172 4.109362 2.134996 1.101603 2.214121 3.024181 1.775690 0.000000 5.906971 7.307461 6.905360 6.949997 7.766321 5.996011 7.529660 8.365576 7.971204 6.710319 8.617854 8.663356 9.021376 9.408019 4.583520 3.286454 2.217406 1.097141 2.207725 2.810962 2.445411 0.000000 4.820020 6.823066 6.701736 6.522213 7.740211 6.088987 7.337178 8.333401 7.591324 6.788345 7.851505 7.705909 8.102920 8.812451 3.072262 3.014479 3.058226 2.224195 1.101014 4.089950 3.240424 2.443406 0.000000 3.686147 5.769295 6.036997 6.144608 7.079460 5.468117 5.966444 7.018200 6.013988 5.394396 6.840613 6.940782 6.897222 7.816017 1.356137 1.362005 2.343999 2.320892 1.448827 3.208629 2.948123 3.240325 2.098372 0.000000 4.732260 6.542118 7.116878 7.499849 8.054940 6.550765 6.246955 7.249699 6.018773 5.594401 7.615179 7.977509 7.446128 8.523877 2.297261 1.293074 2.599699 3.628779 3.508265 2.945864 3.077531 4.570402 4.111755 2.200906 0.000000 3.922080 5.987248 6.724882 7.006050 7.719080 6.347085 5.877600 6.946016 5.540636 5.443064 6.861383 7.138466 6.590447 7.844796 1.366416 2.086316 3.578405 4.196750 3.555720 4.104571 4.087048 5.176629 4.086793 2.111264 1.372979 0.000000 4.673338 5.756269 5.401668 5.634911 6.224856 4.446291 5.840814 6.638653 6.329482 4.974272 7.151891 7.339074 7.571267 7.877203 4.046289 2.871153 2.176928 1.099750 2.169389 2.400062 3.061404 1.773301 3.055887 2.856252 4.014915 4.558910 0.000000 3.374808 5.122689 4.917656 4.768272 5.953875 4.319050 5.720570 6.676275 6.100712 5.221279 6.209694 6.099670 6.573800 7.120283 2.881810 3.168423 3.377493 2.225545 1.098885 4.140839 4.055639 2.829904 1.786776 2.096070 4.187806 4.009605 2.375431 0.000000 4.410779 6.342093 7.329225 7.657429 8.273273 7.110350 6.118414 7.150706 5.538863 5.854912 6.996057 7.337699 6.509518 7.960630 2.469495 3.432570 4.904732 5.595474 4.919402 5.310457 5.364733 6.585340 5.405577 3.491072 2.415855 1.410732 5.891028 5.268045 0.000000 5.384209 7.450544 8.466672 8.688678 9.439008 8.315814 7.346159 8.380968 6.713110 7.172979 7.938544 8.172214 7.369502 8.938213 3.239028 4.384798 5.832592 6.537757 5.714724 6.355811 6.091659 7.439040 5.971077 4.333646 3.423697 2.443600 6.984909 6.117692 1.401123 0.000000 4.460903 5.932695 7.084103 7.567234 7.911851 6.944573 5.449240 6.387762 4.705157 5.264643 6.522963 7.041829 5.929183 7.381275 3.451785 4.224876 5.612573 6.302893 5.778240 5.791011 6.222194 7.359614 6.434553 4.401239 3.153277 2.444707 6.378729 5.984445 1.401646 2.409422 0.000000 6.225960 8.098937 9.263582 9.518361 10.178056 9.224277 7.916846 8.885861 7.135707 7.871084 8.399684 8.675024 7.679001 9.348351 4.528320 5.702777 7.150082 7.885444 7.063889 7.593670 7.419075 8.809543 7.335364 5.681605 4.649069 3.721650 8.273857 7.398279 2.432927 1.391002 2.792745 0.000000 5.447084 6.723436 8.014991 8.505294 8.774363 8.004617 6.186362 7.025114 5.278264 6.170169 7.073385 7.619236 6.305954 7.867789 4.686327 5.578226 6.968375 7.690499 7.117660 7.120884 7.524816 8.742195 7.722286 5.734805 4.448876 3.721727 7.765370 7.290929 2.431556 2.788836 1.391920 2.428970 0.000000 6.235408 7.757765 9.043549 9.418686 9.859837 9.067850 7.387894 8.261504 6.488723 7.416180 7.989263 8.405519 7.176242 8.840311 5.103796 6.183563 7.623603 8.371134 7.656732 7.907870 8.032996 9.371218 8.094759 6.253226 5.045502 4.197869 8.596009 7.894057 2.787287 2.394992 2.397491 1.392141 1.391632 0.000000 7.095581 9.037680 10.195056 10.384125 11.127107 10.182767 8.931501 9.903186 8.147168 8.918242 9.258210 9.460678 8.514282 10.220848 5.298714 6.515959 7.936371 8.668765 7.781478 8.442914 8.100399 9.537198 7.928245 6.444498 5.511962 4.598017 9.137748 8.144334 3.418360 2.156296 3.881787 1.089043 3.417004 2.164068 0.000000 5.844133 6.737573 8.095955 8.678794 8.744854 8.142447 6.029537 6.738493 5.035550 6.087393 7.012823 7.672203 6.189224 7.687324 5.536945 6.322220 7.644749 8.351927 7.867776 7.677070 8.273411 9.426791 8.556248 6.527633 5.211249 4.598390 8.306699 7.969446 3.416831 3.877919 2.155697 3.416875 1.089084 2.163247 4.318466 0.000000 2.685529 5.148949 5.785001 5.674924 6.870811 5.689419 5.703627 6.797770 5.522617 5.611645 5.687563 5.575522 5.516389 6.783733 1.541590 3.720839 4.941844 4.709407 3.356667 5.722560 5.491078 5.547868 3.628042 2.607491 3.797509 2.637034 5.013243 3.212872 3.178763 3.617161 4.024105 4.683337 5.012073 5.269997 5.328829 5.834534 0.000000 3.109350 5.492215 5.868659 5.548878 6.968737 5.770629 6.283265 7.342970 6.268222 6.198142 5.997794 5.686663 5.990795 7.084413 2.334300 4.236181 5.213675 4.675129 3.161882 6.100191 5.686184 5.336834 3.172842 2.929803 4.609921 3.622780 5.038577 2.862876 4.327371 4.655474 5.226320 5.734519 6.216153 6.416150 6.267364 7.034656 1.209188 0.000000 3.158321 5.477756 6.349558 6.269457 7.387526 6.409028 5.970951 7.042273 5.588693 6.038255 5.761346 5.669707 5.372732 6.856725 2.356223 4.555520 5.904285 5.836773 4.535313 6.626059 6.423079 6.706382 4.777195 3.631120 4.319906 2.982483 6.120210 4.408217 2.958007 3.099413 3.689034 3.897116 4.390632 4.458909 4.475548 5.222843 1.206794 2.106827 0.000000 6.061203 8.376667 9.199708 9.264508 10.246024 8.977467 8.478845 9.561523 7.992214 8.240141 8.910350 8.976027 8.461561 9.970555 3.371273 4.446045 5.737933 6.371937 5.436819 6.473035 5.734176 7.092734 5.370912 4.245620 3.817321 2.997488 7.051279 5.984038 2.715354 1.730382 4.007961 2.693405 4.518982 3.984048 2.835300 5.608036 3.698968 4.390102 3.413173 0.000000 4.018698 4.927646 6.006518 6.678805 6.720166 5.777096 4.139730 5.002995 3.485685 3.794487 5.752642 6.450387 5.316194 6.479124 3.813244 4.089677 5.229721 5.819085 5.585518 5.155355 6.051698 6.908382 6.464081 4.399853 3.260417 3.000914 5.614456 5.668638 2.715064 4.006334 1.727265 4.519944 2.692312 3.983275 5.608981 2.833212 4.537477 5.644325 4.532706 5.423917 0.000000 7.667366 8.967402 10.347019 10.734571 11.087077 10.476130 8.547985 9.312323 7.551942 8.701637 8.993875 9.429148 8.060872 9.754120 6.804786 7.909123 9.336886 10.102056 9.375044 9.579372 9.728450 11.105704 9.796018 7.981120 6.747181 5.932828 10.301689 9.573921 4.522286 3.991566 3.993400 2.703345 2.702982 1.735001 2.859072 2.858008 6.826273 7.934636 5.885320 5.386473 5.384812 0.000000 C15H19BCl3IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.2550699999997 AuxInfo=1/0/N:18,17,19,32,33,34,30,31,16,29,15,37,42,40,41,25,24,26;3,7,11,2,1/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s31;s32s33;s32;s33;s15;s37;s37;s30;s31;s34;/rC:-2.0883,-.6509,-.8386;-3.7387,-2.1854,.1664;-5.0453,-1.4255,.1543;-5.3579,-1.1662,-.868;-5.842,-2.0529,.5997;-4.9844,-.4983,.7435;-3.2041,-2.4525,1.5551;-3.8814,-3.1508,2.0844;-2.2047,-2.9112,1.5265;-3.1415,-1.5308,2.1528;-3.7367,-3.4034,-.7285;-4.0418,-3.1564,-1.7561;-2.7457,-3.879,-.768;-4.4529,-4.1511,-.3356;.1095,1.6128,-.6598;-.0778,2.9567,1.095;-.8636,4.0616,1.72;-2.1668,4.0204,.8801;-1.79,3.3797,-.4772;-1.0311,3.9024,2.7924;-.3257,5.0157,1.6024;-2.62,5.0118,.7562;-1.5599,4.1218,-1.2573;-.5934,2.6423,-.1258;.9407,2.2185,1.3943;1.057,1.3966,.3007;-2.9031,3.3781,1.3849;-2.5552,2.6914,-.8624;2.0526,.398,.2604;3.1598,.5258,-.5887;1.9485,-.7503,1.0573;4.1324,-.4661,-.66;2.9176,-1.7482,1.0075;3.9966,-1.596,.1419;4.9841,-.3535,-1.3293;2.8221,-2.6354,1.6318;-.168,.8479,-1.9692;-.8448,1.4331,-2.7826;.6309,.0076,-2.304;3.3408,1.9453,-1.5615;.6068,-.9406,2.1283;5.2042,-2.8394,.0659; 0.2011640 0.1166000 0.0892387 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1140 1140 1140 1140 1140 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2450.04132914848 -2450.16560046135 -0.124271312871 -2450.54954996738 -0.383949506030 -2450.55060711670 -0.001057149319 -2450.55072649340 -0.000119376698 -2450.55074166528 -0.000015171880 -2450.55074347651 -0.000001811229 -2450.55074392832 -0.000000451814 -2450.55074405491 -0.000000126585 -2450.55074411293 -0.000000058027 -2450.55074414478 -0.000000031851 -2450.55074415693 -0.000000012144 -2450.55074416216 -0.000000005229 -2450.55074416332 -0.000000001164 -2450.55074416372 -0.000000000399 -2450.55074416382 -0.000000000104 -2450.55074416382 0.000000000005 -2450.55074416379 0.000000000028 -2450.55074416 18 0.8013 2.260016664245e+03 -1.116419356400e+04 3.724637212758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3142951202 LenY= 3141576446 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. 0.8013 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 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C C C H H B H H Cl Cl Cl 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 35 35 35 0.00121 0.12856 -0.01031 0.00179 0.01049 0.00172 -0.01124 0.00970 0.00167 0.00155 -0.01078 0.00172 0.00167 0.01014 -0.01686 -0.00434 0.00036 -0.00010 -0.00230 -0.00040 -0.00072 0.00002 0.00163 0.01069 0.00516 0.01857 0.00003 0.00093 -0.00437 0.00372 0.00445 0.00038 0.00003 0.00036 0.00006 0.00010 0.01907 -0.00660 -0.00567 0.00364 0.00080 0.00008 1.09245 144.52270 -11.58855 7.98142 46.90412 7.66773 -12.63622 43.35203 7.47382 6.93701 -12.12280 7.66790 7.44509 45.32634 -18.95897 -4.87811 0.40055 -0.11650 -2.58402 -1.79220 -3.23978 0.07496 7.27220 3.45372 1.66717 6.00079 0.12279 4.15618 -4.90972 4.18464 5.00052 0.43205 0.03091 0.39914 0.28870 0.43894 27.34691 -29.51417 -25.35122 1.59449 0.34954 0.03361 0.38981 51.56929 -4.13508 2.84797 16.73656 2.73604 -4.50892 15.46908 2.66684 2.47530 -4.32572 2.73610 2.65659 16.17357 -6.76503 -1.74063 0.14293 -0.04157 -0.92204 -0.63950 -1.15604 0.02675 2.59490 1.23237 0.59489 2.14123 0.04382 1.48303 -1.75191 1.49318 1.78431 0.15417 0.01103 0.14242 0.10301 0.15663 9.75806 -10.53139 -9.04594 0.56895 0.12473 0.01199 0.36440 48.20758 -3.86552 2.66232 15.64553 2.55768 -4.21499 14.46068 2.49300 2.31394 -4.04373 2.55774 2.48341 15.11924 -6.32403 -1.62716 0.13361 -0.03886 -0.86194 -0.59781 -1.08068 0.02500 2.42575 1.15204 0.55611 2.00165 0.04096 1.38635 -1.63771 1.39585 1.66800 0.14412 0.01031 0.13314 0.09630 0.14641 9.12195 -9.84487 -8.45626 0.53186 0.11660 0.01121 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 -0.020263 0.098652 0.013068 0.004296 0.006763 0.000942 -0.006869 -0.003108 0.001357 -0.003093 -0.007681 -0.003763 -0.002708 -0.002866 -0.005578 -0.002501 -0.001101 -0.000461 0.000637 -0.000503 -0.000796 -0.000196 -0.000484 0.002616 0.008924 0.001181 0.000128 0.002477 0.001815 0.000915 -0.001883 0.002186 0.000953 0.000494 0.000970 0.000343 0.048696 0.002526 0.003827 0.012794 -0.000929 -0.000467 -0.003554 0.049420 -0.005323 -0.001448 -0.002574 0.003082 -0.006174 -0.002242 -0.002374 -0.004364 0.010371 -0.001525 0.004992 0.005271 -0.020435 -0.004879 0.000571 0.000765 0.001037 0.000189 0.000932 0.000706 0.002200 0.038473 0.002347 0.039923 0.000120 -0.000248 -0.000208 -0.003669 -0.002343 -0.000242 0.000515 -0.000777 -0.000349 0.000066 0.009190 -0.005261 0.007557 -0.009166 -0.000264 -0.001444 0.023817 -0.148072 -0.007745 -0.002847 -0.004189 -0.004024 0.013043 0.005349 0.001017 0.007457 -0.002691 0.005288 -0.002283 -0.002405 0.026013 0.007380 0.000530 -0.000304 -0.001674 0.000314 -0.000136 -0.000510 -0.001716 -0.041089 -0.011271 -0.041104 -0.000248 -0.002228 -0.001607 0.002754 0.004226 -0.001944 -0.001467 0.000283 -0.000621 -0.000410 -0.057886 0.002735 -0.011385 -0.003628 0.001192 0.001911 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 -0.053835 0.375862 -0.008895 -0.004271 -0.001496 -0.006017 -0.001949 0.000953 -0.002098 0.001909 0.001945 0.001958 -0.003850 0.003181 0.025515 -0.019172 -0.000756 -0.001188 -0.003166 -0.000364 -0.000259 -0.000778 -0.002363 0.110892 0.064727 0.163129 -0.000696 -0.002526 -0.005147 -0.001542 -0.001728 -0.002133 -0.002144 0.001022 -0.000562 -0.000569 0.133046 0.001549 -0.006506 0.003782 0.000471 0.001170 0.033759 -0.248672 -0.001323 0.004801 -0.001994 -0.003011 0.005138 0.000506 0.006014 0.002681 0.001834 0.001402 -0.003074 -0.000071 -0.047160 0.011840 -0.000349 -0.001223 0.000058 -0.000452 0.000013 -0.000410 0.000509 -0.070772 -0.057542 -0.116035 -0.001077 -0.000331 0.000079 -0.000716 0.005810 -0.000807 -0.000717 0.002952 -0.000113 0.000364 -0.081247 0.009575 -0.011881 0.007563 0.002982 0.002091 0.028567 -0.232935 0.001268 -0.003150 -0.000498 0.002133 -0.005830 -0.004296 -0.003969 0.002768 0.010063 0.006064 0.004409 0.003265 -0.042247 0.012543 0.001528 0.001582 0.000709 0.001070 0.001164 0.000553 -0.000477 -0.079201 -0.057324 -0.134074 0.000790 0.000396 -0.002816 0.003534 -0.003072 -0.001621 -0.001845 0.002174 0.000002 -0.000436 -0.067873 -0.014219 0.005024 0.002615 -0.000508 0.001190 0.7035 0.6017 -0.3781 0.0721 0.4689 0.8803 0.707 -0.6466 0.2865 -0.0845 0.0418 0.0427 -9.078 4.493 4.585 -3.239 1.603 1.636 -3.028 1.499 1.529 1 I 127 -0.6745 0.7378 0.0266 0.3207 0.2604 0.9107 0.6649 0.6228 -0.4123 -0.3026 -0.3023 0.6049 -40.61 -40.56 81.17 -14.491 -14.473 28.964 -13.546 -13.529 27.076 2 C 13 0.3104 0.8438 -0.4377 0.2229 0.383 0.8964 0.9241 -0.3758 -0.0693 -0.0093 -0.0075 0.0168 -1.242 -1.011 2.252 -0.443 -0.361 0.804 -0.414 -0.337 0.751 3 C 13 -0.2514 0.403 0.88 0.5595 0.8024 -0.2076 0.7898 -0.4401 0.4272 -0.0057 -0.0036 0.0093 -3.021 -1.927 4.948 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4.42265 4.43292 4.44283 4.46229 4.46388 4.46844 4.47273 4.47322 4.47799 4.47865 4.49420 4.50482 4.52886 4.55327 4.56592 4.57223 4.57841 4.58631 4.60548 4.62710 4.64843 4.66050 4.66325 4.67568 4.68527 4.71140 4.71446 4.71910 4.72117 4.72176 4.72729 4.74304 4.74907 4.75884 4.78087 4.78672 4.78992 4.79052 4.80269 4.80400 4.82019 4.84336 4.84446 4.85761 4.86299 4.86510 4.86914 4.88286 4.88854 4.89108 4.89336 4.90488 4.91713 4.91849 4.92582 4.94218 4.95309 4.97725 4.97880 4.98759 4.99756 5.00602 5.03282 5.04326 5.05122 5.07246 5.08050 5.08740 5.09383 5.10103 5.13148 5.16075 5.17015 5.17183 5.18312 5.19390 5.20737 5.21781 5.23876 5.26019 5.27004 5.27108 5.27254 5.28869 5.29297 5.30120 5.30221 5.30995 5.31915 5.32520 5.34451 5.34862 5.37411 5.38574 5.39813 5.40196 5.41365 5.42059 5.42294 5.43418 5.44446 5.44527 5.46206 5.46294 5.46623 5.46904 5.47957 5.49640 5.52329 5.52777 5.55400 5.56813 5.58017 5.59502 5.59618 5.59960 5.62913 5.63443 5.63736 5.64732 5.65961 5.68020 5.68657 5.72603 5.74828 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2450.5507442 S2=0.80128 S2-1=0. 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