Gaussian 16 GINC-EXP-1-39 KEVINKWY Title Card Required ES64L-G16RevC.01 24-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 (5D, 7F) def2TZVPP RwB97XD def2TZVPP FOpt # opt=(maxstep=20,gdiis,recalc=25) freq rwb97xd nosymm def2tzvpp 379.6330255999998 0 1 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,29,15,30,31,32,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:34nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHCOHCFFFHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s27;s23;s29;s29;s29;s26;s26;/rC:.4503,.5694,-.927;-.1816,-.4013,.0936;.4648,.4021,1.242;.7875,1.5291,.2349;-.2109,.9902,-1.6806;1.3272,.1411,-1.4027;-.173,.6806,2.0746;1.3524,-.1011,1.6124;2.5317,2.1603,.2775;3.1099,.6825,.0713;2.5365,2.399,-1.2936;2.0852,3.6723,.5109;2.6139,1.9695,1.8604;4.03,2.6634,.311;-1.9864,-.2208,.109;.1374,-1.864,-.02;.2702,-2.4602,-1.2674;.2828,-2.643,1.1207;.5509,-3.8102,-1.3761;.1514,-1.8678,-2.1652;.5634,-3.9937,1.0197;.1744,-2.1938,2.0992;.7016,-4.5773,-.2307;.659,-4.2638,-2.3512;.681,-4.5905,1.913;-.1462,2.7466,.1466;-.8308,2.8691,1.3961;-1.4444,3.6078,1.3364;.9641,-6.0554,-.346;-.1823,-6.7526,-.4054;1.6603,-6.3576,-1.4492;1.6523,-6.5272,.7012;.4279,3.6301,-.0397;-.8551,2.6026,-.6418; g16 Output=BFv2.log nprocshared=32 mem=62GB # opt=(maxstep=20,gdiis,recalc=25) freq rwb97xd nosymm def2tzvpp 1/8=20,10=4,18=20,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=1,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=20,10=4,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=1,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/8=20,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 29 29 29 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 29 27 33 34 28 30 31 32 1.5438 1.5442 1.0873 1.0856 1.5434 1.8139 1.5014 1.5455 1.0852 1.0855 1.8554 1.5369 1.6002 1.5891 1.5937 1.5964 1.5809 1.389 1.3889 1.3832 1.0822 1.3832 1.0821 1.3868 1.0808 1.3867 1.0808 1.5057 1.43 1.07 1.07 0.9621 1.3431 1.339 1.339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 29 29 29 29 29 29 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 29 29 27 33 34 33 34 34 28 30 31 32 31 32 32 89.0093 116.9124 111.8562 114.4401 113.484 109.8874 89.6101 110.5049 118.3972 111.0127 118.3262 107.9988 88.9763 117.2828 110.796 115.8236 112.9307 109.7406 89.5166 115.7212 108.4516 115.4285 119.2242 107.6326 91.291 91.7884 93.5984 91.7536 90.5837 89.9327 87.3737 90.1782 88.296 89.0043 87.7357 88.1768 120.4255 120.4295 119.1373 120.5901 119.9748 119.4349 120.5916 119.9596 119.4487 119.8022 120.0556 120.1409 119.8013 120.0606 120.1367 120.0754 119.9113 119.9729 107.9717 109.7675 109.7675 109.7675 109.7675 109.774 108.4785 111.359 112.0426 112.061 106.8685 106.8807 107.3146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 178.6647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.8894 183.5421 180.0694 179.0844 180.5967 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 29 29 29 29 27 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 29 21 29 19 29 19 29 30 31 32 30 31 32 28 28 28 -12.8198 99.5321 -135.2131 -129.903 -17.551 107.7037 102.1716 -145.4765 -20.2218 12.8022 131.0029 -107.9878 132.1028 -109.6965 11.3129 -100.6789 17.5218 138.5312 12.809 131.559 -101.399 -99.0692 19.6807 146.7227 135.2627 -105.9874 21.0547 -37.2389 143.7783 -143.6563 37.3609 89.2269 -89.7559 -12.8056 -131.266 98.1693 -132.8499 108.6896 -21.875 99.4048 -19.0557 -149.6204 -48.0767 42.5478 132.8389 -138.0489 54.5539 145.1783 -124.5305 -35.4184 -169.5261 -78.9016 11.3895 100.5017 124.3011 -116.0695 4.6717 24.137 143.7664 -95.4924 -109.8169 9.8125 130.5537 -179.3552 0.492 -0.3593 179.4878 179.3458 -0.5294 0.35 -179.5253 -0.0049 -179.5882 -179.8529 0.5638 0.0235 179.6048 179.8994 -0.5193 0.3835 178.0723 179.9665 -2.3447 -0.3927 -178.0801 -179.9737 2.3389 -88.3116 31.3244 152.0244 89.3796 -150.9844 -30.2845 -177.6952 62.6753 -58.0658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 34 1.00e+00 60 F Berny optimization. local minimum Step number 64 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00282 0.00346 0.00495 0.00568 0.01245 0.01471 0.01518 0.01663 0.01779 0.01892 0.02056 0.02262 0.02400 0.02613 0.02840 0.02862 0.03202 0.03950 0.04137 0.04276 0.04775 0.04865 0.04974 0.05223 0.05763 0.05994 0.06424 0.07114 0.07507 0.09363 0.09685 0.10265 0.10347 0.10751 0.11346 0.11787 0.11945 0.12231 0.12598 0.12975 0.13634 0.14166 0.15213 0.15597 0.16520 0.17854 0.18602 0.18840 0.19191 0.19529 0.19773 0.20033 0.20966 0.21479 0.21502 0.22251 0.22507 0.23826 0.23914 0.24343 0.25510 0.25768 0.26229 0.26340 0.27967 0.28949 0.29064 0.30881 0.31548 0.32613 0.32829 0.33973 0.34290 0.34829 0.35189 0.35725 0.35976 0.36200 0.36286 0.36533 0.36616 0.36910 0.37531 0.40873 0.41918 0.42121 0.42276 0.42951 0.44768 0.47460 0.48754 0.48805 0.52781 0.54331 0.55514 1 2 3 0.00085443 0.00000118 0.00000000 0.00000112 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.92197 2.91958 2.05451 2.04862 2.92145 3.42535 2.84132 2.91547 2.05219 2.04964 3.53184 2.89222 3.02282 3.02194 3.04135 3.01773 2.98873 2.62195 2.62725 2.61687 2.04490 2.61068 2.04485 2.61706 2.04144 2.62357 2.04342 2.84505 2.64433 2.06544 2.06017 1.80789 2.53325 2.52731 2.53790 1.55887 2.03636 1.94588 2.00576 1.99126 1.90754 1.56387 1.94869 2.05546 1.95132 2.05541 1.87643 1.56044 2.04470 1.94276 1.99164 1.99273 1.91259 1.56672 1.98565 1.94831 1.99629 1.96558 1.96756 1.59207 1.60053 1.65176 1.61210 1.58525 1.58163 1.52134 1.55518 1.53459 1.55395 1.51803 1.53675 2.10473 2.09947 2.07869 2.10597 2.09523 2.08196 2.10414 2.09416 2.08486 2.09005 2.09523 2.09790 2.09199 2.09532 2.09587 2.09549 2.10983 2.07750 1.99926 1.92064 1.84527 1.96659 1.84901 1.87308 1.90693 1.94920 1.96165 1.94358 1.87283 1.86262 1.86867 3.11342 3.24383 3.21263 3.13467 3.13976 3.16842 -0.18171 1.79718 -2.30272 -2.23683 -0.25794 1.92535 1.83803 -2.46626 -0.28297 0.18209 2.21879 -1.81349 2.26442 -1.98206 0.26884 -1.79587 0.24084 2.49174 0.18197 2.22383 -1.83949 -1.79449 0.24737 2.46723 2.30302 -1.93830 0.28156 -0.65198 2.51614 -2.49449 0.67364 1.56656 -1.54850 -0.18212 -2.20925 1.79761 -2.27119 1.98487 -0.29146 1.79339 -0.23374 -2.51006 -0.86374 0.72215 2.27969 -2.44626 0.90300 2.48889 -2.23676 -0.67953 -3.10484 -1.51895 0.03858 1.59582 2.75424 -1.29216 0.72530 1.02229 -3.02411 -1.00666 -1.26853 0.96826 2.98571 -3.12377 0.01085 -0.00839 3.12622 3.12310 -0.01113 0.00764 -3.12659 0.00417 -3.14094 -3.13050 0.00759 -0.00268 -3.14097 3.13159 -0.00670 0.00091 -3.11143 -3.13717 0.03368 -0.00164 3.11124 3.13665 -0.03366 -2.37197 -0.26595 1.83073 0.79858 2.90460 -1.28191 1.32758 -0.88577 -2.92881 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00287 -0.00295 -0.00272 -0.00269 -0.00277 -0.00008 -0.00008 -0.00008 2.92197 2.91958 2.05451 2.04862 2.92145 3.42535 2.84132 2.91546 2.05219 2.04965 3.53184 2.89223 3.02282 3.02194 3.04135 3.01773 2.98872 2.62197 2.62723 2.61684 2.04490 2.61070 2.04484 2.61709 2.04145 2.62354 2.04341 2.84505 2.64433 2.06544 2.06017 1.80789 2.53322 2.52733 2.53792 1.55886 2.03637 1.94588 2.00576 1.99127 1.90754 1.56387 1.94869 2.05544 1.95133 2.05542 1.87643 1.56043 2.04471 1.94275 1.99165 1.99272 1.91260 1.56672 1.98565 1.94831 1.99629 1.96559 1.96755 1.59207 1.60052 1.65176 1.61211 1.58526 1.58163 1.52134 1.55518 1.53460 1.55395 1.51803 1.53675 2.10470 2.09950 2.07869 2.10597 2.09523 2.08197 2.10415 2.09416 2.08485 2.09006 2.09524 2.09788 2.09198 2.09532 2.09587 2.09549 2.10969 2.07764 1.99927 1.92063 1.84527 1.96659 1.84901 1.87308 1.90692 1.94927 1.96160 1.94357 1.87284 1.86263 1.86863 3.11342 3.24383 3.21263 3.13466 3.13976 3.16842 -0.18174 1.79715 -2.30276 -2.23686 -0.25797 1.92530 1.83800 -2.46629 -0.28302 0.18212 2.21882 -1.81348 2.26445 -1.98203 0.26886 -1.79583 0.24088 2.49176 0.18200 2.22388 -1.83945 -1.79446 0.24742 2.46728 2.30303 -1.93828 0.28158 -0.65222 2.51591 -2.49471 0.67341 1.56631 -1.54875 -0.18215 -2.20928 1.79758 -2.27123 1.98482 -0.29150 1.79335 -0.23378 -2.51011 -0.86364 0.72226 2.27979 -2.44616 0.90310 2.48900 -2.23666 -0.67942 -3.10473 -1.51883 0.03870 1.59594 2.75422 -1.29218 0.72527 1.02226 -3.02414 -1.00669 -1.26856 0.96822 2.98567 -3.12377 0.01083 -0.00839 3.12621 3.12312 -0.01111 0.00766 -3.12657 0.00416 -3.14096 -3.13050 0.00757 -0.00271 -3.14096 3.13156 -0.00669 0.00091 -3.11125 -3.13715 0.03388 -0.00162 3.11107 3.13662 -0.03387 -2.37487 -0.26882 1.82778 0.79586 2.90191 -1.28468 1.32750 -0.88585 -2.92889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.006567 0.000854 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.001837e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 29 29 29 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 29 27 33 34 28 30 31 32 1.5462 1.545 1.0872 1.0841 1.546 1.8126 1.5036 1.5428 1.086 1.0846 1.869 1.5305 1.5996 1.5991 1.6094 1.5969 1.5816 1.3875 1.3903 1.3848 1.0821 1.3815 1.0821 1.3849 1.0803 1.3883 1.0813 1.5055 1.3993 1.093 1.0902 0.9567 1.3405 1.3374 1.343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 29 29 29 29 29 29 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 29 29 27 33 34 33 34 34 28 30 31 32 31 32 32 89.3165 116.675 111.4909 114.9217 114.0908 109.294 89.6031 111.6519 117.7693 111.8027 117.7661 107.5115 89.4064 117.1528 111.3121 114.1124 114.175 109.5835 89.7662 113.7691 111.6301 114.3789 112.6192 112.7328 91.2192 91.7036 94.6386 92.3666 90.8282 90.6209 87.1664 89.105 87.9256 89.0349 86.9766 88.0491 120.5919 120.2908 119.1001 120.6633 120.048 119.2875 120.5584 119.9865 119.4537 119.7513 120.0476 120.2008 119.8624 120.053 120.0844 120.0628 120.8843 119.0321 114.5494 110.0445 105.7263 112.6772 105.9404 107.3194 109.2588 111.681 112.3944 111.3589 107.3051 106.72 107.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 178.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.8578 184.0703 179.6036 179.895 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 29 29 29 29 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 29 21 29 19 29 19 29 30 31 32 30 31 32 28 28 -10.4114 102.971 -131.936 -128.1611 -14.7787 110.3144 105.3113 -141.3063 -16.2132 10.4329 127.1273 -103.9055 129.7416 -113.5639 15.4032 -102.8956 13.7988 142.766 10.4261 127.4163 -105.3953 -102.8168 14.1733 141.3618 131.9534 -111.0564 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6330255999998 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8.24659 8.24796 8.32137 8.32761 8.35094 8.37145 8.37508 8.39232 8.39893 8.41205 8.41283 8.41988 8.44085 8.45013 8.49727 8.51343 8.55661 8.55771 8.56635 8.58192 8.60005 8.63396 8.65632 8.72573 8.73651 8.74779 8.77615 8.79146 8.84593 8.85151 8.86021 8.90169 8.95518 8.96569 8.98636 8.99402 9.01581 9.02390 9.02468 9.08322 9.09430 9.18870 9.23403 9.27615 9.31002 9.66908 9.71947 9.72310 10.90352 11.04290 11.50049 21.00210 22.70551 22.82480 22.97264 23.09036 23.26630 23.35470 23.37219 23.41326 23.46163 23.48587 23.79643 24.19070 25.91560 44.26861 57.01873 57.18339 57.32086 57.32401 57.34091 57.40640 57.51990 57.53386 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O H C F F F H H -0.254811 0.260591 -0.198985 0.091677 0.103607 0.108872 0.116969 0.119042 0.962956 -0.224130 -0.215150 -0.204772 -0.214479 -0.213520 -0.132758 0.041145 -0.179011 -0.180709 -0.124859 0.122946 -0.121014 0.126233 -0.050702 0.127139 0.128104 -0.090116 -0.306084 0.158891 0.557493 -0.176271 -0.181082 -0.180928 0.130442 0.093273 -0.00000 -1.7029 2.5079 -0.9003 3.1623 -153.6324 -155.8627 -136.7733 -7.3276 -0.5895 -4.2829 -4.8762 -7.1065 11.9828 -7.3276 -0.5895 -4.2829 -386.2207 527.1455 -42.8151 -169.7664 119.2674 -12.2217 -119.3783 89.2086 -0.7388 -6.8153 -2622.2184 -10555.6054 -801.8747 -165.6136 -47.1008 -87.6812 -402.3199 -38.3314 -344.8308 -2108.5491 -575.3633 -1694.2263 -111.5141 -26.6561 -54.4498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6330255999998 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,29,15,30,31,32,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:34nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHCOHCFFFHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s27;s23;s29;s29;s29;s26;s26;/rC:.3811,.5883,-.9891;-.3147,-.4019,-.0267;.2065,.4177,1.1761;.6491,1.5316,.2047;-.2324,1.013,-1.7798;1.2766,.1577,-1.4227;-.5249,.7363,1.9129;1.0261,-.0897,1.6733;2.4397,2.0386,.3769;2.9176,.5166,.2597;2.5869,2.2309,-1.2038;2.1177,3.6096,.5126;2.3895,1.9184,1.9685;3.9675,2.4259,.5084;-2.1197,-.3157,-.1686;.0769,-1.8512,-.1092;.3537,-2.4392,-1.335;.1355,-2.6284,1.0421;.694,-3.7791,-1.4148;.2986,-1.8521,-2.2424;.4735,-3.966,.9702;-.0912,-2.1878,2.0041;.7544,-4.5427,-.261;.9081,-4.2266,-2.3744;.5161,-4.5629,1.8708;-.3067,2.7269,.205;-.4701,3.3404,1.4519;.3014,3.8719,1.6457;1.1591,-5.9919,-.3137;.3644,-6.7561,.4489;1.1163,-6.4881,-1.5549;2.4119,-6.1666,.1376;-.0225,3.434,-.5785;-1.2841,2.3237,-.0607; 0.000000 1.546237 0.000000 2.178929 1.545964 0.000000 1.544977 2.172743 1.542799 0.000000 1.087200 2.254377 3.047056 2.232608 0.000000 1.084081 2.189585 2.822449 2.220249 1.770904 0.000000 3.043749 2.258692 1.085970 2.220018 3.714612 3.834845 0.000000 2.822073 2.187526 1.084625 2.219730 3.837167 3.115905 1.773511 0.000000 2.864897 3.702182 2.872919 1.868969 3.583824 2.851152 3.583882 2.865077 0.000000 2.828112 3.372431 2.863499 2.485762 3.785255 2.377318 3.825180 2.437933 1.599609 0.000000 2.758616 4.091050 3.823363 2.495597 3.124671 2.462274 4.650880 4.012334 1.599141 2.278146 0.000000 3.794670 4.722256 3.779091 2.563155 4.185755 4.045755 4.147256 4.027864 1.609412 3.204828 2.251013 0.000000 3.814562 4.083866 2.765160 2.507921 4.663109 3.979790 3.145552 2.445144 1.596913 2.272498 3.193751 2.248056 0.000000 4.299048 5.159503 4.315597 3.450174 4.987117 4.014282 5.000910 4.041940 1.581566 2.193164 2.208055 2.196145 2.208963 0.000000 2.782925 1.812619 2.785169 3.349382 2.814924 3.651315 2.825369 3.652372 5.160354 5.123517 5.450638 5.816168 5.467376 6.710391 0.000000 2.611114 1.503562 2.610835 3.445164 3.330243 2.683385 3.338596 2.679766 4.577148 3.716437 4.915505 5.862787 4.886257 5.814844 2.680748 0.000000 3.047290 2.511804 3.806449 4.269094 3.529738 2.757479 4.626540 3.875870 5.228145 4.225300 5.178283 6.566120 5.835007 6.334637 3.462315 1.387475 0.000000 3.812209 2.510440 3.049787 4.274330 4.621515 3.890965 3.537732 2.763382 5.247149 4.271115 5.887766 6.566713 5.158689 6.365122 3.449700 1.390282 2.394628 0.000000 4.399248 3.788176 4.956169 5.552346 4.894499 3.979780 5.740107 4.822728 6.332805 5.118709 6.304637 7.767615 6.839900 7.274447 4.633108 2.408833 1.384786 2.769970 0.000000 2.744579 2.718162 4.104385 4.190490 2.950360 2.380723 4.964281 4.355173 5.155845 4.327755 4.794358 6.381944 6.026635 6.271268 3.536876 2.144676 1.082112 3.378904 2.134175 0.000000 4.958665 3.783874 4.396567 5.553325 5.731578 4.834834 4.898678 3.978080 6.346103 5.154726 6.898821 7.765447 6.268486 7.299152 4.620179 2.407172 2.767554 1.381510 2.402440 3.849600 0.000000 4.109666 2.713639 2.750070 4.197594 4.958200 4.372133 2.957568 2.400009 5.188107 4.405636 6.081799 6.380782 4.797592 6.324346 3.512894 2.146528 3.378026 1.082085 3.852003 4.277529 2.132988 0.000000 5.195824 4.283057 5.193363 6.093030 5.843520 4.869968 5.850732 4.862607 6.823606 5.526915 7.080187 8.301688 7.027889 7.712221 5.112441 2.779640 2.395599 2.397091 1.384890 3.372378 1.388332 3.375132 0.000000 5.037875 4.651461 5.887966 6.314755 5.395202 4.501615 6.713115 5.788989 7.012090 5.785690 6.774119 8.438318 7.669278 7.869381 5.415664 3.386023 2.140736 3.850247 1.080282 2.455090 3.382812 4.932271 2.142445 0.000000 5.893400 4.648127 5.038337 6.319516 6.706595 5.806031 5.400720 4.506553 7.036521 5.845000 7.739348 8.438041 6.747409 7.912822 5.398670 3.386236 3.848877 2.138715 3.382466 4.930909 1.081329 2.455140 2.145183 4.276532 0.000000 2.544132 3.137344 2.557135 1.530496 2.623425 3.428772 2.631897 3.444628 2.836585 3.909526 3.256308 2.598354 3.321677 4.295515 3.561451 4.604862 5.431034 5.438292 6.778899 5.227116 6.781474 5.238121 7.361412 7.515362 7.522863 0.000000 3.775933 4.026823 3.012689 2.465791 3.989714 4.630729 2.645119 3.748757 3.364136 4.568573 4.198706 2.766097 3.235186 4.628046 4.326031 5.448777 6.469140 6.013393 7.762826 6.418786 7.382780 5.568658 8.159509 8.590754 7.975644 1.399318 0.000000 4.210765 4.630501 3.487285 2.770239 4.493573 4.915307 3.253602 4.027401 3.089135 4.474727 4.004416 2.156656 2.877565 4.101714 5.166179 5.990295 6.979758 6.530304 8.249773 6.919570 7.868771 6.083000 8.639810 9.061750 8.440555 1.938162 0.956694 0.000000 6.660330 5.788160 6.649013 7.558519 7.290710 6.249938 7.284411 6.229107 8.161264 6.766155 8.393173 9.684572 8.324406 8.911947 6.556762 4.284664 3.783316 3.768203 2.514964 4.647383 2.494561 4.626710 1.505536 2.725033 2.688365 8.856337 9.636581 10.093003 0.000000 7.483800 6.408038 7.212214 8.296102 8.104428 7.220497 7.685710 6.810099 9.036521 7.710088 9.404067 10.513115 9.036444 9.863824 6.930400 4.944861 4.670944 4.176392 3.527608 5.594285 2.840482 4.847164 2.356887 3.829469 2.618124 9.509789 10.180432 10.695297 1.340541 0.000000 7.136904 6.436232 7.481672 8.223706 7.624691 6.649090 8.179932 7.167202 8.842421 7.456700 8.849126 10.355742 9.203548 9.583660 7.105781 4.967006 4.125943 4.754359 2.745238 4.757488 3.626341 5.711114 2.364204 2.414363 3.975130 9.488821 10.399860 10.873661 1.337393 2.156911 0.000000 7.142949 6.379134 7.021019 7.897681 7.887674 6.612154 7.708878 6.419302 8.208755 6.703366 8.505760 9.787838 8.289773 8.740080 7.406914 4.912815 4.505373 4.303379 3.325818 5.361445 3.048497 5.057658 2.354380 3.512133 3.028139 9.299957 10.020798 10.368179 1.343000 2.153277 2.155582 0.000000 2.903347 3.886337 3.497027 2.164194 2.710751 3.624049 3.706315 4.311198 2.987054 4.225841 2.940622 2.408689 3.821305 4.256476 4.315833 5.306898 5.933614 6.277196 7.296679 5.551002 7.576495 6.187040 8.020718 7.923134 8.380907 1.092981 2.081348 2.289933 9.503315 10.248986 10.034793 9.930239 0.000000 2.578107 2.893026 2.717441 2.106048 2.404055 3.619886 2.644081 3.764084 3.760322 4.585037 4.037352 3.681657 4.216397 5.283370 2.770595 4.391401 5.195320 5.268244 6.556758 4.970080 6.611473 5.102982 7.165430 7.284651 7.375435 1.090196 1.996134 2.796909 8.670770 9.242243 9.254291 9.262002 1.758575 0.000000 0.4262356 0.1051911 0.0934286 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 1.42D-01 1.29D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 1.85D-02 2.47D-02. 99 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 1.45D-03 5.51D-03. 99 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 2.32D-05 6.77D-04. 99 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 3.32D-07 7.47D-05. 99 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 4.56D-09 7.02D-06. 99 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 3.70D-11 7.26D-07. 70 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 2.46D-13 5.73D-08. 17 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 1.30D-14 8.09D-09. 14 vectors produced by pass 9 Test12= 7.75D-14 1.00D-09 XBig12= 2.36D-14 1.22D-08. 6 vectors produced by pass 10 Test12= 7.75D-14 1.00D-09 XBig12= 3.96D-15 3.92D-09. 6 vectors produced by pass 11 Test12= 7.75D-14 1.00D-09 XBig12= 1.27D-14 1.13D-08. 6 vectors produced by pass 12 Test12= 7.75D-14 1.00D-09 XBig12= 5.59D-15 5.57D-09. 4 vectors produced by pass 13 Test12= 7.75D-14 1.00D-09 XBig12= 3.06D-15 3.47D-09. 4 vectors produced by pass 14 Test12= 7.75D-14 1.00D-09 XBig12= 6.86D-15 5.84D-09. 4 vectors produced by pass 15 Test12= 7.75D-14 1.00D-09 XBig12= 6.71D-15 6.34D-09. 4 vectors produced by pass 16 Test12= 7.75D-14 1.00D-09 XBig12= 7.95D-15 5.05D-09. 4 vectors produced by pass 17 Test12= 7.75D-14 1.00D-09 XBig12= 2.98D-15 3.25D-09. 4 vectors produced by pass 18 Test12= 7.75D-14 1.00D-09 XBig12= 5.14D-15 4.52D-09. 4 vectors produced by pass 19 Test12= 7.75D-14 1.00D-09 XBig12= 6.59D-15 5.06D-09. 4 vectors produced by pass 20 Test12= 7.75D-14 1.00D-09 XBig12= 8.23D-15 4.81D-09. 4 vectors produced by pass 21 Test12= 7.75D-14 1.00D-09 XBig12= 5.87D-15 5.12D-09. 4 vectors produced by pass 22 Test12= 7.75D-14 1.00D-09 XBig12= 5.92D-15 4.68D-09. 3 vectors produced by pass 23 Test12= 7.75D-14 1.00D-09 XBig12= 2.05D-15 2.35D-09. 2 vectors produced by pass 24 Test12= 7.75D-14 1.00D-09 XBig12= 8.30D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 857 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 176.255 -11.725 210.902 -1.043 0.116 204.238 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 6 6 6 6 1 1 1 1 16 9 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 6 8 1 6 9 9 9 1 1 0.008645696 -0.005041358 -0.001213286 -0.001652313 0.000136628 -0.000549335 -0.004023361 0.004134601 -0.001258383 -0.003054828 0.008304741 -0.014082064 0.001799789 -0.002879334 -0.000099800 -0.000803641 -0.002106783 -0.000165136 -0.000122969 0.001001562 -0.001076173 0.000783503 0.000992959 -0.001308832 0.000041756 -0.009853336 0.012008218 0.001894133 -0.000873042 -0.001171269 0.000108479 0.002438438 -0.005330975 0.026703981 0.006810151 0.006278832 0.001808425 0.001383760 0.000420553 -0.000092605 0.000621598 -0.001030541 0.000075783 -0.000771232 -0.000149523 -0.000219567 -0.000069507 -0.000309307 0.000014470 -0.000232685 0.000132515 0.000015015 0.000178834 0.000002695 -0.000027488 0.000096972 -0.000050352 0.000037905 0.000012352 0.000038770 -0.000002494 -0.000013330 -0.000070678 -0.000029407 0.000038593 0.000008905 0.000047944 -0.000110260 0.000053114 0.000002363 -0.000032230 -0.000006222 -0.000003906 0.000011788 0.000006911 -0.016918360 -0.005952484 0.030858182 0.000235521 0.007135665 -0.005271823 0.004493093 -0.004840524 0.000755353 -0.000072132 0.000349237 0.000148232 -0.000031841 -0.000125720 -0.000029979 0.000066634 -0.000100599 -0.000115397 0.000024659 -0.000085684 -0.000007312 -0.010007659 0.003879528 -0.008302667 -0.009736578 -0.004439301 -0.009113223 0.030858182 0.005692332 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 1.41D-01 1.28D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 1.80D-02 2.32D-02. 99 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 1.41D-03 5.70D-03. 99 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 2.28D-05 7.30D-04. 99 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 3.41D-07 7.99D-05. 99 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 4.69D-09 7.27D-06. 99 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 4.12D-11 8.68D-07. 65 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 2.74D-13 5.90D-08. 19 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 1.38D-14 7.96D-09. 14 vectors produced by pass 9 Test12= 7.75D-14 1.00D-09 XBig12= 1.43D-14 7.48D-09. 8 vectors produced by pass 10 Test12= 7.75D-14 1.00D-09 XBig12= 6.92D-15 5.94D-09. 8 vectors produced by pass 11 Test12= 7.75D-14 1.00D-09 XBig12= 7.79D-15 6.31D-09. 7 vectors produced by pass 12 Test12= 7.75D-14 1.00D-09 XBig12= 6.03D-15 4.58D-09. 7 vectors produced by pass 13 Test12= 7.75D-14 1.00D-09 XBig12= 7.25D-15 4.67D-09. 7 vectors produced by pass 14 Test12= 7.75D-14 1.00D-09 XBig12= 9.77D-15 6.43D-09. 6 vectors produced by pass 15 Test12= 7.75D-14 1.00D-09 XBig12= 5.62D-15 5.44D-09. 4 vectors produced by pass 16 Test12= 7.75D-14 1.00D-09 XBig12= 2.25D-15 2.17D-09. 4 vectors produced by pass 17 Test12= 7.75D-14 1.00D-09 XBig12= 5.53D-15 3.77D-09. 4 vectors produced by pass 18 Test12= 7.75D-14 1.00D-09 XBig12= 4.02D-15 3.32D-09. 4 vectors produced by pass 19 Test12= 7.75D-14 1.00D-09 XBig12= 6.95D-15 4.91D-09. 4 vectors produced by pass 20 Test12= 7.75D-14 1.00D-09 XBig12= 6.45D-15 4.82D-09. 4 vectors produced by pass 21 Test12= 7.75D-14 1.00D-09 XBig12= 6.83D-15 5.46D-09. 2 vectors produced by pass 22 Test12= 7.75D-14 1.00D-09 XBig12= 2.78D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 860 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 1.41D-01 1.26D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 1.80D-02 2.16D-02. 99 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 1.42D-03 5.68D-03. 99 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 2.28D-05 7.01D-04. 99 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 3.40D-07 7.95D-05. 99 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 4.70D-09 7.30D-06. 99 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 4.14D-11 8.79D-07. 69 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 2.75D-13 5.97D-08. 13 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 1.07D-14 6.15D-09. 7 vectors produced by pass 9 Test12= 7.75D-14 1.00D-09 XBig12= 7.64D-15 4.49D-09. 5 vectors produced by pass 10 Test12= 7.75D-14 1.00D-09 XBig12= 4.73D-15 4.43D-09. 5 vectors produced by pass 11 Test12= 7.75D-14 1.00D-09 XBig12= 1.13D-14 6.38D-09. 5 vectors produced by pass 12 Test12= 7.75D-14 1.00D-09 XBig12= 4.72D-15 3.83D-09. 5 vectors produced by pass 13 Test12= 7.75D-14 1.00D-09 XBig12= 4.99D-15 3.64D-09. 5 vectors produced by pass 14 Test12= 7.75D-14 1.00D-09 XBig12= 4.51D-15 3.71D-09. 5 vectors produced by pass 15 Test12= 7.75D-14 1.00D-09 XBig12= 4.68D-15 4.93D-09. 5 vectors produced by pass 16 Test12= 7.75D-14 1.00D-09 XBig12= 5.88D-15 4.78D-09. 5 vectors produced by pass 17 Test12= 7.75D-14 1.00D-09 XBig12= 4.34D-15 3.22D-09. 5 vectors produced by pass 18 Test12= 7.75D-14 1.00D-09 XBig12= 4.29D-15 4.27D-09. 5 vectors produced by pass 19 Test12= 7.75D-14 1.00D-09 XBig12= 4.97D-15 3.99D-09. 5 vectors produced by pass 20 Test12= 7.75D-14 1.00D-09 XBig12= 3.14D-15 3.20D-09. 5 vectors produced by pass 21 Test12= 7.75D-14 1.00D-09 XBig12= 5.59D-15 3.76D-09. 5 vectors produced by pass 22 Test12= 7.75D-14 1.00D-09 XBig12= 2.06D-15 2.34D-09. 5 vectors produced by pass 23 Test12= 7.75D-14 1.00D-09 XBig12= 2.43D-15 2.10D-09. 5 vectors produced by pass 24 Test12= 7.75D-14 1.00D-09 XBig12= 3.70D-15 4.14D-09. 5 vectors produced by pass 25 Test12= 7.75D-14 1.00D-09 XBig12= 1.92D-15 2.18D-09. 5 vectors produced by pass 26 Test12= 7.75D-14 1.00D-09 XBig12= 4.62D-15 3.00D-09. 5 vectors produced by pass 27 Test12= 7.75D-14 1.00D-09 XBig12= 4.88D-15 3.29D-09. 5 vectors produced by pass 28 Test12= 7.75D-14 1.00D-09 XBig12= 4.88D-15 4.07D-09. 5 vectors produced by pass 29 Test12= 7.75D-14 1.00D-09 XBig12= 2.87D-15 2.53D-09. 5 vectors produced by pass 30 Test12= 7.75D-14 1.00D-09 XBig12= 3.15D-15 2.74D-09. 3 vectors produced by pass 31 Test12= 7.75D-14 1.00D-09 XBig12= 1.07D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 890 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2196.38826266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT1231077.600S 2025-07-25T03:40:31.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 29 30 31 32 C C C C S F F F F F Cl C C C C C C C O C F F F -0.042331 0.260591 0.037025 0.091677 0.962956 -0.224130 -0.215150 -0.204772 -0.214479 -0.213520 -0.132758 0.041145 -0.056064 -0.054476 0.002280 0.007090 -0.050702 0.133599 -0.147193 0.557493 -0.176271 -0.181082 -0.180928 -0.00000 -24.85551 -24.85411 -24.84799 -24.84489 -24.84255 -19.26975 -10.54324 -10.38912 -10.36819 -10.36007 -10.33071 -10.32990 -10.32810 -10.32266 -10.32068 -10.32059 -10.31756 -10.31740 -9.58683 -8.36446 -7.33314 -7.32459 -7.32454 -6.31556 -6.31533 -6.30971 -1.46611 -1.42818 -1.36652 -1.36524 -1.33822 -1.33674 -1.33365 -1.32131 -1.15341 -1.03656 -0.99756 -0.95365 -0.90995 -0.90612 -0.88228 -0.84362 -0.81679 -0.81278 -0.76924 -0.74849 -0.74068 -0.73899 -0.73643 -0.69272 -0.69053 -0.68948 -0.68025 -0.66274 -0.64191 -0.64070 -0.62581 -0.62238 -0.60867 -0.60310 -0.60083 -0.58587 -0.57429 -0.57060 -0.56678 -0.56104 -0.55790 -0.55620 -0.55242 -0.54432 -0.54290 -0.53209 -0.52976 -0.52793 -0.52440 -0.52003 -0.51351 -0.51228 -0.50864 -0.50704 -0.49506 -0.48762 -0.47253 -0.46468 -0.45602 -0.45404 -0.44569 -0.43181 -0.39616 -0.39420 -0.38734 -0.36357 -0.35601 0.00645 0.02772 0.03009 0.07947 0.10776 0.11107 0.12192 0.13428 0.14349 0.14627 0.15131 0.16236 0.16461 0.16791 0.17292 0.18358 0.18925 0.19066 0.19774 0.20841 0.21118 0.21765 0.22341 0.23050 0.23240 0.23756 0.24471 0.25432 0.25531 0.27155 0.27517 0.27774 0.29189 0.29666 0.30405 0.31007 0.31495 0.31608 0.32188 0.32789 0.33220 0.33860 0.34556 0.35126 0.35794 0.36462 0.36867 0.37240 0.37541 0.38174 0.38813 0.38951 0.39364 0.39896 0.40106 0.41049 0.41775 0.41937 0.42165 0.43021 0.43450 0.43501 0.44136 0.44747 0.45205 0.45862 0.46059 0.47107 0.47942 0.47999 0.48566 0.48949 0.49433 0.49824 0.50022 0.50459 0.51198 0.51490 0.52623 0.53182 0.53852 0.54191 0.55085 0.55404 0.56691 0.57045 0.57461 0.58129 0.59053 0.59577 0.59778 0.60676 0.61615 0.62306 0.62585 0.63137 0.64154 0.64912 0.65500 0.65901 0.66640 0.67228 0.67890 0.69035 0.69338 0.70179 0.70561 0.71661 0.71752 0.72380 0.73526 0.73639 0.74126 0.74762 0.75202 0.75548 0.76070 0.77983 0.78191 0.78631 0.79227 0.79616 0.80286 0.81114 0.81970 0.82121 0.82864 0.83858 0.84691 0.85368 0.85594 0.86678 0.87362 0.87579 0.88452 0.88903 0.89575 0.89996 0.90562 0.90898 0.91051 0.92073 0.92318 0.93065 0.94012 0.94618 0.95415 0.95775 0.96288 0.96502 0.96856 0.97589 0.98736 1.00356 1.00692 1.01091 1.01963 1.03532 1.04159 1.04903 1.05331 1.05732 1.06129 1.06544 1.07201 1.08487 1.08802 1.09703 1.10572 1.11255 1.12004 1.13006 1.13864 1.14551 1.16041 1.16268 1.18067 1.18433 1.19175 1.19818 1.20158 1.21115 1.22063 1.22693 1.23267 1.25065 1.25954 1.26357 1.27100 1.27555 1.27985 1.28797 1.29440 1.30865 1.31047 1.31681 1.31904 1.32621 1.33527 1.35647 1.35947 1.36893 1.37516 1.38377 1.38535 1.40157 1.41180 1.41731 1.41931 1.42442 1.43178 1.44193 1.44461 1.45094 1.45759 1.46531 1.47355 1.48236 1.48915 1.50913 1.51405 1.53906 1.54620 1.55310 1.55947 1.56755 1.56956 1.57386 1.57804 1.58218 1.58572 1.59608 1.60264 1.61766 1.62535 1.63174 1.64174 1.64656 1.65773 1.66362 1.68060 1.68632 1.69560 1.70196 1.70639 1.72042 1.72194 1.73276 1.75058 1.75700 1.76082 1.77743 1.79112 1.80934 1.81788 1.82641 1.83027 1.83976 1.85230 1.85838 1.88952 1.90293 1.91363 1.92676 1.93541 1.95009 1.95496 1.95643 1.96104 1.97674 1.98275 1.98931 1.99516 2.00995 2.01140 2.01962 2.03344 2.04450 2.05355 2.05972 2.07103 2.07697 2.08305 2.08995 2.09224 2.09889 2.11430 2.11867 2.12432 2.13455 2.13621 2.15364 2.15937 2.17219 2.17775 2.18698 2.19572 2.20299 2.20579 2.21159 2.22112 2.22891 2.24144 2.25097 2.26059 2.26935 2.27843 2.28646 2.29631 2.30513 2.31677 2.32662 2.34250 2.34722 2.35672 2.35928 2.37452 2.37767 2.39063 2.39522 2.40583 2.40910 2.41532 2.42210 2.43483 2.44265 2.45358 2.45704 2.46378 2.48106 2.48406 2.49121 2.50192 2.50598 2.51698 2.53782 2.56657 2.57998 2.58400 2.59410 2.60351 2.61555 2.61996 2.62749 2.64075 2.65179 2.66779 2.67366 2.68103 2.69062 2.70766 2.72309 2.73237 2.74030 2.74394 2.76074 2.76694 2.76973 2.77431 2.78403 2.79434 2.80566 2.81059 2.81333 2.82297 2.83877 2.85434 2.86061 2.86131 2.87109 2.88440 2.88793 2.89820 2.90171 2.90913 2.91866 2.92612 2.93479 2.94149 2.96123 2.97077 2.98360 2.99350 2.99806 3.01646 3.01911 3.02643 3.03043 3.04058 3.04893 3.05450 3.05817 3.06767 3.07132 3.08442 3.08772 3.09181 3.10045 3.10397 3.11651 3.11909 3.12651 3.13184 3.14460 3.16005 3.17501 3.17998 3.19272 3.20280 3.21611 3.22116 3.22612 3.23981 3.24115 3.24602 3.25204 3.26057 3.26645 3.27211 3.28417 3.29240 3.30247 3.31239 3.31505 3.32297 3.33054 3.33366 3.33763 3.34040 3.35224 3.36450 3.36737 3.37454 3.38044 3.38829 3.39226 3.39799 3.40532 3.40931 3.42105 3.43063 3.44004 3.45007 3.45744 3.46169 3.46988 3.48458 3.49089 3.49949 3.50400 3.51709 3.52060 3.52730 3.52965 3.53711 3.54465 3.55798 3.56099 3.57078 3.57827 3.58224 3.58580 3.59559 3.59943 3.61131 3.62195 3.63208 3.64833 3.66223 3.67852 3.68020 3.69265 3.70798 3.71274 3.73041 3.73291 3.73887 3.75356 3.76473 3.77028 3.77817 3.78606 3.79028 3.80038 3.80469 3.81172 3.81836 3.82536 3.83800 3.84777 3.84871 3.85673 3.86243 3.87418 3.88465 3.90100 3.91248 3.92155 3.92934 3.93765 3.94373 3.95077 3.95509 3.96478 3.97881 3.98464 3.99598 4.00045 4.00309 4.01168 4.02182 4.03150 4.04592 4.05038 4.05361 4.06171 4.06628 4.07131 4.08333 4.08969 4.09503 4.10185 4.10844 4.11417 4.12620 4.14980 4.15297 4.16637 4.17051 4.17390 4.18762 4.18967 4.19453 4.20097 4.21099 4.22828 4.22881 4.24174 4.25111 4.26211 4.26341 4.27276 4.28072 4.28827 4.29098 4.31448 4.31810 4.33502 4.35231 4.35741 4.36885 4.37378 4.37582 4.38238 4.39714 4.40736 4.41012 4.41849 4.42931 4.44836 4.45677 4.48716 4.48917 4.50761 4.51919 4.52967 4.53660 4.55659 4.57983 4.59652 4.62975 4.63964 4.64649 4.66611 4.71059 4.73570 4.75117 4.76828 4.77061 4.78915 4.80655 4.81224 4.82326 4.83123 4.85820 4.86225 4.87298 4.89629 4.90138 4.92642 4.94655 4.96052 4.97371 4.98719 5.00291 5.03731 5.04567 5.06128 5.07253 5.07732 5.08979 5.09625 5.10726 5.11818 5.14336 5.15104 5.17504 5.18892 5.21407 5.23255 5.24060 5.25150 5.26145 5.28115 5.32752 5.33318 5.33640 5.35529 5.37485 5.41319 5.42662 5.44473 5.45194 5.45397 5.47315 5.49295 5.50048 5.52553 5.57402 5.61334 5.64993 5.66946 5.68441 5.71391 5.75114 5.77787 5.80126 5.80563 5.81821 5.82129 5.83066 5.90224 5.96167 6.00560 6.07085 6.17482 6.29668 6.41058 6.48961 6.54694 6.56507 6.58044 6.59804 6.63453 6.76652 6.80974 6.83879 6.86892 6.87141 6.87291 6.87996 6.88088 6.88212 6.88505 6.89168 6.90116 6.91201 6.91348 6.91745 6.91838 6.92001 6.92049 6.92193 6.92659 6.92734 6.92837 6.93159 6.93313 6.93836 6.94063 6.94077 6.94509 6.95459 6.95609 6.95791 6.96839 6.98432 7.02277 7.02907 7.04984 7.05706 7.05885 7.06546 7.07932 7.08686 7.14162 7.14443 7.15373 7.16894 7.18589 7.21598 7.21991 7.23865 7.24041 7.24716 7.33631 7.34147 7.44346 7.45101 7.48455 7.51947 7.58404 7.60605 7.68092 7.70623 7.89077 7.90920 8.22794 8.22979 8.31718 8.32142 8.34341 8.36542 8.36807 8.39023 8.39226 8.39783 8.40423 8.41317 8.41859 8.43657 8.48437 8.50842 8.52338 8.54793 8.56369 8.57482 8.59444 8.60056 8.65696 8.70827 8.71636 8.71874 8.74268 8.77042 8.81341 8.84931 8.86351 8.89576 8.94693 8.97333 8.97867 8.98892 8.99884 9.02811 9.03539 9.07991 9.09288 9.18108 9.23761 9.27149 9.28019 9.64683 9.68533 9.69245 10.89474 11.03986 11.49677 20.94809 22.69900 22.82231 22.97265 23.04858 23.26250 23.34650 23.37353 23.41437 23.43633 23.58061 23.78465 24.18912 25.91265 44.21460 57.01185 57.15365 57.26853 57.33698 57.34107 57.44258 57.51523 57.52317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O H C F F F H H -0.236147 0.227597 -0.201784 0.064948 0.106915 0.114567 0.108542 0.114086 0.967209 -0.216991 -0.216490 -0.237465 -0.213262 -0.210734 -0.126659 0.039519 -0.178727 -0.181030 -0.110456 0.123412 -0.129138 0.125899 -0.056680 0.132874 0.123182 -0.022165 -0.336930 0.180972 0.561643 -0.180495 -0.180585 -0.177396 0.122601 0.099169 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 29 30 31 32 C C C C S F F F F F Cl C C C C C C C O C F F F -0.014666 0.227597 0.020844 0.064948 0.967209 -0.216991 -0.216490 -0.237465 -0.213262 -0.210734 -0.126659 0.039519 -0.055315 -0.055131 0.022418 -0.005956 -0.056680 0.199606 -0.155957 0.561643 -0.180495 -0.180585 -0.177396 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 178.984 -10.078 210.975 -3.225 0.527 204.819 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5987 1.4517 -0.8069 1.7655 -155.8432 -160.1588 -135.7035 1.4393 0.4146 -3.5689 -5.2747 -9.5903 14.8650 1.4393 0.4146 -3.5689 -376.4848 496.7237 -38.7537 -141.0355 113.3944 -15.9363 -111.2853 94.3292 -4.6836 8.5350 -2600.3279 -10395.9613 -820.3070 0.2449 -80.8722 229.3294 -418.4252 -75.5734 -374.8780 -2128.4933 -575.1111 -1654.2784 -129.3844 7.7333 0.4243 0 -2196.3882627 6.317E-9 1.06E-6 -3.9216121,-7.1301465,11.0517585,1.0700809,0.3082739,-2.6533954 C01 [X(C12H11Cl1F8O1S1)] -0.2355426 0.5711539 -0.3174753 0.|0.|0.|0.|0.|0. 0.000000098 -0.000000853 0.000001127 0.000000137 -0.000000152 0.000000578 0.000000566 0.000000464 0.000001282 0.000000188 -0.000001951 -0.000000906 -0.000000892 0.000000112 0.000000316 -0.000000400 0.000000013 -0.000000408 0.000000776 -0.000000233 0.000000683 0.000000791 -0.000000396 -0.000000144 0.000000435 0.000000981 -0.000000106 -0.000000847 0.000000041 -0.000001592 -0.000001370 0.000000946 -0.000000573 0.000000114 0.000000591 -0.000001037 0.000000553 -0.000001160 -0.000000397 0.000000006 0.000000424 -0.000001229 -0.000000226 0.000000161 0.000000973 -0.000000273 -0.000000060 0.000000784 -0.000000794 -0.000000332 -0.000000124 0.000000260 0.000000106 0.000000069 0.000002553 0.000000942 0.000000170 -0.000000944 0.000000100 -0.000000058 -0.000002283 -0.000000520 -0.000000165 0.000001046 -0.000000150 0.000000192 0.000001452 0.000000105 0.000001307 -0.000000499 -0.000001451 -0.000000284 0.000001120 -0.000000139 -0.000000345 -0.000001444 0.000000467 -0.000000898 -0.000000274 0.000001402 0.000001558 0.000000768 -0.000000304 0.000000698 -0.000001278 0.000002546 -0.000002555 0.000004558 -0.000000459 0.000001996 -0.000002976 -0.000000297 0.000000001 -0.000000396 -0.000000450 -0.000002302 -0.000000344 0.000000052 0.000000933 -0.000000180 -0.000000544 0.000000458 379.6330255999998 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,29,15,30,31,32,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:34nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHCOHCFFFHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s27;s23;s29;s29;s29;s26;s26;/rC:.3811,.5883,-.9891;-.3147,-.4019,-.0267;.2065,.4177,1.1761;.6491,1.5316,.2047;-.2324,1.013,-1.7798;1.2766,.1577,-1.4227;-.5249,.7363,1.9129;1.0261,-.0897,1.6733;2.4397,2.0386,.3769;2.9176,.5166,.2597;2.5869,2.2309,-1.2038;2.1177,3.6096,.5126;2.3895,1.9184,1.9685;3.9675,2.4259,.5084;-2.1197,-.3157,-.1686;.0769,-1.8512,-.1092;.3537,-2.4392,-1.335;.1355,-2.6284,1.0421;.694,-3.7791,-1.4148;.2986,-1.8521,-2.2424;.4735,-3.966,.9702;-.0912,-2.1878,2.0041;.7544,-4.5427,-.261;.9081,-4.2266,-2.3744;.5161,-4.5629,1.8708;-.3067,2.7269,.205;-.4701,3.3404,1.4519;.3014,3.8719,1.6457;1.1591,-5.9919,-.3137;.3644,-6.7561,.4489;1.1163,-6.4881,-1.5549;2.4119,-6.1666,.1376;-.0225,3.434,-.5785;-1.2841,2.3237,-.0607; Gaussian 16 GINC-EXP-1-39 KEVINKWY Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP 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 0 379.6330255999998 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,29,15,30,31,32,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:34nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHCOHCFFFHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s27;s23;s29;s29;s29;s26;s26;/rC:.3811,.5883,-.9891;-.3147,-.4019,-.0267;.2065,.4177,1.1761;.6491,1.5316,.2047;-.2324,1.013,-1.7798;1.2766,.1577,-1.4227;-.5249,.7363,1.9129;1.0261,-.0897,1.6733;2.4397,2.0386,.3769;2.9176,.5166,.2597;2.5869,2.2309,-1.2038;2.1177,3.6096,.5126;2.3895,1.9184,1.9685;3.9675,2.4259,.5084;-2.1197,-.3157,-.1686;.0769,-1.8512,-.1092;.3537,-2.4392,-1.335;.1355,-2.6284,1.0421;.694,-3.7791,-1.4148;.2986,-1.8521,-2.2424;.4735,-3.966,.9702;-.0912,-2.1878,2.0041;.7544,-4.5427,-.261;.9081,-4.2266,-2.3744;.5161,-4.5629,1.8708;-.3067,2.7269,.205;-.4701,3.3404,1.4519;.3014,3.8719,1.6457;1.1591,-5.9919,-.3137;.3644,-6.7561,.4489;1.1163,-6.4881,-1.5549;2.4119,-6.1666,.1376;-.0225,3.434,-.5785;-1.2841,2.3237,-.0607; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 29 29 29 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 29 27 33 34 28 30 31 32 1.5462 1.545 1.0872 1.0841 1.546 1.8126 1.5036 1.5428 1.086 1.0846 1.869 1.5305 1.5996 1.5991 1.6094 1.5969 1.5816 1.3875 1.3903 1.3848 1.0821 1.3815 1.0821 1.3849 1.0803 1.3883 1.0813 1.5055 1.3993 1.093 1.0902 0.9567 1.3405 1.3374 1.343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 29 29 29 29 29 29 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 29 29 27 33 34 33 34 34 28 30 31 32 31 32 32 89.3165 116.675 111.4909 114.9217 114.0908 109.294 89.6031 111.6519 117.7693 111.8027 117.7661 107.5115 89.4064 117.1528 111.3121 114.1124 114.175 109.5835 89.7662 113.7691 111.6301 114.3789 112.6192 112.7328 91.2192 91.7036 94.6386 92.3666 90.8282 90.6209 87.1664 89.105 87.9256 89.0349 86.9766 88.0491 120.5919 120.2908 119.1001 120.6633 120.048 119.2875 120.5584 119.9865 119.4537 119.7513 120.0476 120.2008 119.8624 120.053 120.0844 120.0628 120.8843 119.0321 114.5494 110.0445 105.7263 112.6772 105.9404 107.3194 109.2588 111.681 112.3944 111.3589 107.3051 106.72 107.0667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 178.3856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.8578 184.0703 179.6036 179.895 181.537 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 29 29 29 29 27 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 29 21 29 19 29 19 29 30 31 32 30 31 32 28 28 28 -10.4114 102.971 -131.936 -128.1611 -14.7787 110.3144 105.3113 -141.3063 -16.2132 10.4329 127.1273 -103.9055 129.7416 -113.5639 15.4032 -102.8956 13.7988 142.766 10.4261 127.4163 -105.3953 -102.8168 14.1733 141.3618 131.9534 -111.0564 16.132 -37.3559 144.1641 -142.9235 38.5965 89.7573 -88.7226 -10.4345 -126.5807 102.9957 -130.1294 113.7244 -16.6991 102.7539 -13.3922 -143.8158 -49.4886 41.3764 130.6163 -140.1606 51.7379 142.6029 -128.1572 -38.9341 -177.8944 -87.0293 2.2106 91.4337 157.8065 -74.0351 41.5565 58.5728 -173.2689 -57.6773 -72.6811 55.4772 171.0688 -178.9786 0.6214 -0.4807 179.1193 178.9403 -0.6379 0.4378 -179.1404 0.2387 -179.9623 -179.3643 0.4347 -0.1537 -179.9645 179.4267 -0.3841 0.0521 -178.2717 -179.7465 1.9296 -0.0941 178.2607 179.7166 -1.9286 -135.904 -15.2378 104.893 45.7551 166.4214 -73.4479 76.0647 -50.7509 -167.8087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00305 0.00337 0.00527 0.00566 0.01216 0.01481 0.01593 0.01707 0.01782 0.01884 0.02057 0.02264 0.02401 0.02688 0.02847 0.02917 0.03203 0.03948 0.04133 0.04281 0.04771 0.04858 0.05001 0.05235 0.05767 0.05979 0.06414 0.07251 0.07499 0.09329 0.09681 0.10258 0.10360 0.10733 0.11308 0.11831 0.11953 0.12245 0.12709 0.12990 0.13710 0.14171 0.15240 0.15583 0.16604 0.17912 0.18619 0.18811 0.19170 0.19547 0.19869 0.20117 0.20938 0.21323 0.21529 0.22241 0.22439 0.23938 0.24013 0.24229 0.25421 0.25771 0.26258 0.26543 0.27951 0.28807 0.29171 0.30841 0.31399 0.32641 0.32874 0.34090 0.34358 0.34825 0.35187 0.35720 0.35941 0.36282 0.36306 0.36566 0.36636 0.36891 0.37498 0.40878 0.41622 0.41928 0.42263 0.42995 0.44773 0.47609 0.48726 0.48788 0.52784 0.54362 0.55660 Angle between quadratic step and forces= 50.23 degrees. 1 2 3 0.00314522 0.00001640 0.00000000 0.00001561 0.00000005 0.00000005 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 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 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 2.92197 2.91958 2.05451 2.04862 2.92145 3.42535 2.84132 2.91547 2.05219 2.04964 3.53184 2.89222 3.02282 3.02194 3.04135 3.01773 2.98873 2.62195 2.62725 2.61687 2.04490 2.61068 2.04485 2.61706 2.04144 2.62357 2.04342 2.84505 2.64433 2.06544 2.06017 1.80789 2.53325 2.52731 2.53790 1.55887 2.03636 1.94588 2.00576 1.99126 1.90754 1.56387 1.94869 2.05546 1.95132 2.05541 1.87643 1.56044 2.04470 1.94276 1.99164 1.99273 1.91259 1.56672 1.98565 1.94831 1.99629 1.96558 1.96756 1.59207 1.60053 1.65176 1.61210 1.58525 1.58163 1.52134 1.55518 1.53459 1.55395 1.51803 1.53675 2.10473 2.09947 2.07869 2.10597 2.09523 2.08196 2.10414 2.09416 2.08486 2.09005 2.09523 2.09790 2.09199 2.09532 2.09587 2.09549 2.10983 2.07750 1.99926 1.92064 1.84527 1.96659 1.84901 1.87308 1.90693 1.94920 1.96165 1.94358 1.87283 1.86262 1.86867 3.11342 3.24383 3.21263 3.13467 3.13976 3.16842 -0.18171 1.79718 -2.30272 -2.23683 -0.25794 1.92535 1.83803 -2.46626 -0.28297 0.18209 2.21879 -1.81349 2.26442 -1.98206 0.26884 -1.79587 0.24084 2.49174 0.18197 2.22383 -1.83949 -1.79449 0.24737 2.46723 2.30302 -1.93830 0.28156 -0.65198 2.51614 -2.49449 0.67364 1.56656 -1.54850 -0.18212 -2.20925 1.79761 -2.27119 1.98487 -0.29146 1.79339 -0.23374 -2.51006 -0.86374 0.72215 2.27969 -2.44626 0.90300 2.48889 -2.23676 -0.67953 -3.10484 -1.51895 0.03858 1.59582 2.75424 -1.29216 0.72530 1.02229 -3.02411 -1.00666 -1.26853 0.96826 2.98571 -3.12377 0.01085 -0.00839 3.12622 3.12310 -0.01113 0.00764 -3.12659 0.00417 -3.14094 -3.13050 0.00759 -0.00268 -3.14097 3.13159 -0.00670 0.00091 -3.11143 -3.13717 0.03368 -0.00164 3.11124 3.13665 -0.03366 -2.37197 -0.26595 1.83073 0.79858 2.90460 -1.28191 1.32758 -0.88577 -2.92881 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 -0.00007 -0.00009 -0.00000 0.00009 0.00000 0.00010 0.00003 -0.00009 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00014 0.00009 0.00005 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00002 -0.00005 -0.00004 0.00000 0.00003 -0.00000 -0.00056 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00025 -0.00021 -0.00002 0.00004 0.00009 -0.00014 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00026 0.00030 0.00027 0.00030 0.00026 0.00030 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00009 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00006 0.00001 -0.00002 0.00005 0.00009 -0.00009 0.00013 -0.00005 -0.00000 0.00013 -0.00007 0.00006 -0.00011 0.00089 0.00007 0.00107 0.00007 -0.00093 -0.00007 -0.00106 -0.01187 -0.01179 -0.01213 -0.01087 -0.01080 -0.01113 -0.00007 -0.00007 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 -0.00007 -0.00009 -0.00000 0.00009 0.00000 0.00010 0.00003 -0.00009 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00014 0.00009 0.00005 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00002 -0.00005 -0.00004 0.00000 0.00003 -0.00000 -0.00056 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00025 -0.00021 -0.00002 0.00004 0.00009 -0.00014 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00026 0.00030 0.00027 0.00030 0.00026 0.00030 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00009 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00006 0.00001 -0.00002 0.00005 0.00009 -0.00009 0.00013 -0.00005 -0.00000 0.00013 -0.00007 0.00006 -0.00011 0.00089 0.00007 0.00107 0.00007 -0.00093 -0.00007 -0.00106 -0.01187 -0.01179 -0.01213 -0.01087 -0.01080 -0.01113 -0.00007 -0.00007 -0.00007 2.92196 2.91958 2.05451 2.04862 2.92146 3.42535 2.84132 2.91547 2.05219 2.04965 3.53184 2.89223 3.02282 3.02194 3.04135 3.01773 2.98872 2.62202 2.62718 2.61677 2.04489 2.61077 2.04485 2.61717 2.04147 2.62348 2.04338 2.84505 2.64433 2.06543 2.06017 1.80789 2.53312 2.52740 2.53795 1.55887 2.03636 1.94590 2.00576 1.99126 1.90754 1.56387 1.94868 2.05548 1.95134 2.05538 1.87643 1.56043 2.04471 1.94274 1.99164 1.99274 1.91260 1.56672 1.98564 1.94831 1.99630 1.96558 1.96755 1.59207 1.60052 1.65176 1.61211 1.58526 1.58163 1.52134 1.55517 1.53459 1.55395 1.51803 1.53675 2.10473 2.09947 2.07869 2.10594 2.09524 2.08198 2.10418 2.09415 2.08484 2.09009 2.09524 2.09785 2.09196 2.09532 2.09590 2.09549 2.10927 2.07804 1.99927 1.92064 1.84527 1.96659 1.84901 1.87307 1.90692 1.94945 1.96145 1.94356 1.87286 1.86270 1.86853 3.11341 3.24383 3.21263 3.13466 3.13976 3.16842 -0.18173 1.79718 -2.30271 -2.23684 -0.25793 1.92536 1.83801 -2.46626 -0.28297 0.18210 2.21882 -1.81348 2.26443 -1.98204 0.26885 -1.79587 0.24085 2.49174 0.18198 2.22385 -1.83949 -1.79447 0.24739 2.46724 2.30304 -1.93828 0.28157 -0.65172 2.51644 -2.49422 0.67394 1.56682 -1.54820 -0.18213 -2.20925 1.79760 -2.27121 1.98485 -0.29148 1.79336 -0.23377 -2.51010 -0.86367 0.72223 2.27976 -2.44619 0.90307 2.48897 -2.23669 -0.67945 -3.10476 -1.51886 0.03867 1.59591 2.75426 -1.29214 0.72531 1.02230 -3.02410 -1.00665 -1.26853 0.96825 2.98570 -3.12375 0.01082 -0.00841 3.12616 3.12304 -0.01112 0.00762 -3.12654 0.00426 -3.14103 -3.13037 0.00754 -0.00268 -3.14084 3.13152 -0.00664 0.00080 -3.11054 -3.13710 0.03475 -0.00158 3.11031 3.13658 -0.03472 -2.38384 -0.27774 1.81860 0.78771 2.89381 -1.29304 1.32750 -0.88584 -2.92888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.024288 0.003145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.985190e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 29 29 29 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 29 27 33 34 28 30 31 32 1.5462 1.545 1.0872 1.0841 1.546 1.8126 1.5036 1.5428 1.086 1.0846 1.869 1.5305 1.5996 1.5991 1.6094 1.5969 1.5816 1.3875 1.3903 1.3848 1.0821 1.3815 1.0821 1.3849 1.0803 1.3883 1.0813 1.5055 1.3993 1.093 1.0902 0.9567 1.3405 1.3374 1.343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 29 29 29 29 29 29 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 29 29 27 33 34 33 34 34 28 30 31 32 31 32 32 89.3165 116.675 111.4909 114.9217 114.0908 109.294 89.6031 111.6519 117.7693 111.8027 117.7661 107.5115 89.4064 117.1528 111.3121 114.1124 114.175 109.5835 89.7662 113.7691 111.6301 114.3789 112.6192 112.7328 91.2192 91.7036 94.6386 92.3666 90.8282 90.6209 87.1664 89.105 87.9256 89.0349 86.9766 88.0491 120.5919 120.2908 119.1001 120.6633 120.048 119.2875 120.5584 119.9865 119.4537 119.7513 120.0476 120.2008 119.8624 120.053 120.0844 120.0628 120.8843 119.0321 114.5494 110.0445 105.7263 112.6772 105.9404 107.3194 109.2588 111.681 112.3944 111.3589 107.3051 106.72 107.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 178.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.8578 184.0703 179.6036 179.895 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 29 29 29 29 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 29 21 29 19 29 19 29 30 31 32 30 31 32 28 28 -10.4114 102.971 -131.936 -128.1611 -14.7787 110.3144 105.3113 -141.3063 -16.2132 10.4329 127.1273 -103.9055 129.7416 -113.5639 15.4032 -102.8956 13.7988 142.766 10.4261 127.4163 -105.3953 -102.8168 14.1733 141.3618 131.9534 -111.0564 16.132 -37.3559 144.1641 -142.9235 38.5965 89.7573 -88.7226 -10.4345 -126.5807 102.9957 -130.1294 113.7244 -16.6991 102.7539 -13.3922 -143.8158 -49.4886 41.3764 130.6163 -140.1606 51.7379 142.6029 -128.1572 -38.9341 -177.8944 -87.0293 2.2106 91.4337 157.8065 -74.0351 41.5565 58.5728 -173.2689 -57.6773 -72.6811 55.4772 171.0688 -178.9786 0.6214 -0.4807 179.1193 178.9403 -0.6379 0.4378 -179.1404 0.2387 -179.9623 -179.3643 0.4347 -0.1537 -179.9645 179.4267 -0.3841 0.0521 -178.2717 -179.7465 1.9296 -0.0941 178.2607 179.7166 -1.9286 -135.904 -15.2378 104.893 45.7551 166.4214 -73.4479 76.0647 -50.7509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVPP (5D, 7F) 34 34 34 1.00e+00 60 F 0.000000 1.546237 0.000000 2.178929 1.545964 0.000000 1.544977 2.172743 1.542799 0.000000 1.087200 2.254377 3.047056 2.232608 0.000000 1.084081 2.189585 2.822449 2.220249 1.770904 0.000000 3.043749 2.258692 1.085970 2.220018 3.714612 3.834845 0.000000 2.822073 2.187526 1.084625 2.219730 3.837167 3.115905 1.773511 0.000000 2.864897 3.702182 2.872919 1.868969 3.583824 2.851152 3.583882 2.865077 0.000000 2.828112 3.372431 2.863499 2.485762 3.785255 2.377318 3.825180 2.437933 1.599609 0.000000 2.758616 4.091050 3.823363 2.495597 3.124671 2.462274 4.650880 4.012334 1.599141 2.278146 0.000000 3.794670 4.722256 3.779091 2.563155 4.185755 4.045755 4.147256 4.027864 1.609412 3.204828 2.251013 0.000000 3.814562 4.083866 2.765160 2.507921 4.663109 3.979790 3.145552 2.445144 1.596913 2.272498 3.193751 2.248056 0.000000 4.299048 5.159503 4.315597 3.450174 4.987117 4.014282 5.000910 4.041940 1.581566 2.193164 2.208055 2.196145 2.208963 0.000000 2.782925 1.812619 2.785169 3.349382 2.814924 3.651315 2.825369 3.652372 5.160354 5.123517 5.450638 5.816168 5.467376 6.710391 0.000000 2.611114 1.503562 2.610835 3.445164 3.330243 2.683385 3.338596 2.679766 4.577148 3.716437 4.915505 5.862787 4.886257 5.814844 2.680748 0.000000 3.047290 2.511804 3.806449 4.269094 3.529738 2.757479 4.626540 3.875870 5.228145 4.225300 5.178283 6.566120 5.835007 6.334637 3.462315 1.387475 0.000000 3.812209 2.510440 3.049787 4.274330 4.621515 3.890965 3.537732 2.763382 5.247149 4.271115 5.887766 6.566713 5.158689 6.365122 3.449700 1.390282 2.394628 0.000000 4.399248 3.788176 4.956169 5.552346 4.894499 3.979780 5.740107 4.822728 6.332805 5.118709 6.304637 7.767615 6.839900 7.274447 4.633108 2.408833 1.384786 2.769970 0.000000 2.744579 2.718162 4.104385 4.190490 2.950360 2.380723 4.964281 4.355173 5.155845 4.327755 4.794358 6.381944 6.026635 6.271268 3.536876 2.144676 1.082112 3.378904 2.134175 0.000000 4.958665 3.783874 4.396567 5.553325 5.731578 4.834834 4.898678 3.978080 6.346103 5.154726 6.898821 7.765447 6.268486 7.299152 4.620179 2.407172 2.767554 1.381510 2.402440 3.849600 0.000000 4.109666 2.713639 2.750070 4.197594 4.958200 4.372133 2.957568 2.400009 5.188107 4.405636 6.081799 6.380782 4.797592 6.324346 3.512894 2.146528 3.378026 1.082085 3.852003 4.277529 2.132988 0.000000 5.195824 4.283057 5.193363 6.093030 5.843520 4.869968 5.850732 4.862607 6.823606 5.526915 7.080187 8.301688 7.027889 7.712221 5.112441 2.779640 2.395599 2.397091 1.384890 3.372378 1.388332 3.375132 0.000000 5.037875 4.651461 5.887966 6.314755 5.395202 4.501615 6.713115 5.788989 7.012090 5.785690 6.774119 8.438318 7.669278 7.869381 5.415664 3.386023 2.140736 3.850247 1.080282 2.455090 3.382812 4.932271 2.142445 0.000000 5.893400 4.648127 5.038337 6.319516 6.706595 5.806031 5.400720 4.506553 7.036521 5.845000 7.739348 8.438041 6.747409 7.912822 5.398670 3.386236 3.848877 2.138715 3.382466 4.930909 1.081329 2.455140 2.145183 4.276532 0.000000 2.544132 3.137344 2.557135 1.530496 2.623425 3.428772 2.631897 3.444628 2.836585 3.909526 3.256308 2.598354 3.321677 4.295515 3.561451 4.604862 5.431034 5.438292 6.778899 5.227116 6.781474 5.238121 7.361412 7.515362 7.522863 0.000000 3.775933 4.026823 3.012689 2.465791 3.989714 4.630729 2.645119 3.748757 3.364136 4.568573 4.198706 2.766097 3.235186 4.628046 4.326031 5.448777 6.469140 6.013393 7.762826 6.418786 7.382780 5.568658 8.159509 8.590754 7.975644 1.399318 0.000000 4.210765 4.630501 3.487285 2.770239 4.493573 4.915307 3.253602 4.027401 3.089135 4.474727 4.004416 2.156656 2.877565 4.101714 5.166179 5.990295 6.979758 6.530304 8.249773 6.919570 7.868771 6.083000 8.639810 9.061750 8.440555 1.938162 0.956694 0.000000 6.660330 5.788160 6.649013 7.558519 7.290710 6.249938 7.284411 6.229107 8.161264 6.766155 8.393173 9.684572 8.324406 8.911947 6.556762 4.284664 3.783316 3.768203 2.514964 4.647383 2.494561 4.626710 1.505536 2.725033 2.688365 8.856337 9.636581 10.093003 0.000000 7.483800 6.408038 7.212214 8.296102 8.104428 7.220497 7.685710 6.810099 9.036521 7.710088 9.404067 10.513115 9.036444 9.863824 6.930400 4.944861 4.670944 4.176392 3.527608 5.594285 2.840482 4.847164 2.356887 3.829469 2.618124 9.509789 10.180432 10.695297 1.340541 0.000000 7.136904 6.436232 7.481672 8.223706 7.624691 6.649090 8.179932 7.167202 8.842421 7.456700 8.849126 10.355742 9.203548 9.583660 7.105781 4.967006 4.125943 4.754359 2.745238 4.757488 3.626341 5.711114 2.364204 2.414363 3.975130 9.488821 10.399860 10.873661 1.337393 2.156911 0.000000 7.142949 6.379134 7.021019 7.897681 7.887674 6.612154 7.708878 6.419302 8.208755 6.703366 8.505760 9.787838 8.289773 8.740080 7.406914 4.912815 4.505373 4.303379 3.325818 5.361445 3.048497 5.057658 2.354380 3.512133 3.028139 9.299957 10.020798 10.368179 1.343000 2.153277 2.155582 0.000000 2.903347 3.886337 3.497027 2.164194 2.710751 3.624049 3.706315 4.311198 2.987054 4.225841 2.940622 2.408689 3.821305 4.256476 4.315833 5.306898 5.933614 6.277196 7.296679 5.551002 7.576495 6.187040 8.020718 7.923134 8.380907 1.092981 2.081348 2.289933 9.503315 10.248986 10.034793 9.930239 0.000000 2.578107 2.893026 2.717441 2.106048 2.404055 3.619886 2.644081 3.764084 3.760322 4.585037 4.037352 3.681657 4.216397 5.283370 2.770595 4.391401 5.195320 5.268244 6.556758 4.970080 6.611473 5.102982 7.165430 7.284651 7.375435 1.090196 1.996134 2.796909 8.670770 9.242243 9.254291 9.262002 1.758575 0.000000 0.4262356 0.1051911 0.0934286 1 -2196.38826266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 8.32D+01 3.95D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 9.35D+00 3.45D-01. 102 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 2.68D-01 6.47D-02. 102 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 3.83D-03 9.39D-03. 102 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 5.73D-05 8.10D-04. 102 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 7.55D-07 8.38D-05. 102 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 6.01D-09 6.08D-06. 63 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 4.14D-11 5.55D-07. 5 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 2.58D-13 4.75D-08. 3 vectors produced by pass 9 Test12= 7.75D-14 1.00D-09 XBig12= 2.34D-14 9.81D-09. 1 vectors produced by pass 10 Test12= 7.75D-14 1.00D-09 XBig12= 3.95D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-15 Solved reduced A of dimension 786 with 105 vectors. Isotropic polarizability for W= 0.000000 174.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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