Gaussian 16 GINC-IRENE4536 PENASFRA me_indole_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 168.94609999999994 1 1 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:31nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;/rC:-1.1461,-1.353,-.0529;-2.478,-1.2868,-.1953;-1.8505,.9292,-.1424;-1.9134,2.3041,-.1591;-3.1736,2.8948,-.3025;-4.2961,2.0671,-.4103;-4.2059,.6783,-.3875;-2.9528,.0934,-.25;-1.0242,2.919,-.0672;-5.2731,2.5281,-.5136;-5.0973,.068,-.4722;-.6621,.0879,.0075;-3.1091,-2.1596,-.2843;-.023,-2.5179,-.0184;.1275,.3736,1.2398;-.5198,.1957,2.0962;.9759,-.3057,1.2561;.4587,1.4105,1.2162;.2015,-3.0707,1.511;.5101,-2.3138,2.2443;-.718,-3.5287,1.9021;.9734,-3.8507,1.5238;-.4831,-3.7281,-1.0137;-1.4218,-4.1966,-.6827;-.6366,-3.4037,-2.0513;.2703,-4.5258,-1.0342;-3.3117,4.3933,-.3683;-2.5079,4.8916,.1774;-3.2734,4.7401,-1.4056;-4.2638,4.7206,.0538;-.0368,.195,-.7946; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_indole_prot.log nprocshared=128 mem=30GB chk=me_indole_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_indole_prot 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 16 17 18 20 21 22 24 25 26 28 29 30 1.3411 1.5213 1.6185 1.4605 1.0808 1.3765 1.3875 1.4637 1.3991 1.085 1.3988 1.5063 1.3919 1.0853 1.3898 1.0836 1.4912 1.0226 1.6417 1.6331 1.0881 1.087 1.0888 1.0981 1.0992 1.0975 1.1002 1.0979 1.0974 1.0919 1.0944 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.8655 136.6335 117.3942 111.9314 123.2826 124.767 124.3631 127.769 107.8615 117.6533 121.8429 120.5036 118.7437 120.469 120.775 122.4901 118.5822 118.9276 118.6824 120.4935 120.8239 107.9416 133.9914 118.0657 106.3831 112.5023 105.2214 113.8579 110.8523 107.7144 110.9232 108.9569 110.9004 107.701 107.8174 109.0072 110.5085 110.7105 110.9811 115.366 110.9384 110.2686 106.5397 106.5274 106.744 111.8825 113.3555 110.8965 106.9074 106.3688 107.0394 111.3891 110.6982 111.1866 107.6512 108.1804 107.5746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 1 1 1 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00081 0.00223 0.00399 0.01003 0.01344 0.01566 0.01613 0.01714 0.01864 0.01965 0.02133 0.02163 0.02207 0.02248 0.02287 0.02469 0.03056 0.04527 0.05031 0.05504 0.05585 0.06026 0.06189 0.06649 0.07019 0.07110 0.07279 0.07366 0.13667 0.14544 0.14793 0.15387 0.15910 0.15978 0.15997 0.15998 0.16004 0.16005 0.16032 0.16049 0.16097 0.16290 0.16375 0.16766 0.17301 0.20944 0.21472 0.21880 0.22456 0.22848 0.23729 0.23978 0.24592 0.24744 0.26711 0.27950 0.30058 0.31571 0.31782 0.33357 0.33610 0.33805 0.33898 0.34069 0.34308 0.34566 0.34597 0.34639 0.34867 0.34974 0.35228 0.35353 0.35363 0.35561 0.35685 0.36878 0.37154 0.39577 0.41428 0.43305 0.44266 0.45973 0.46376 0.46980 0.49407 0.54886 -5.32195427e-09 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 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 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 2.54261 2.84700 2.94516 2.74267 2.04256 2.59939 2.62059 2.77712 2.64551 2.04836 2.65013 2.84091 2.62214 2.04902 2.62708 2.04634 2.83515 1.93315 2.96903 2.95726 2.05596 2.05396 2.05565 2.06713 2.07752 2.06677 2.07868 2.06317 2.06557 2.06153 2.06747 2.06187 1.86864 2.27401 2.13568 1.94406 2.16031 2.17862 2.16585 2.22307 1.89394 2.04491 2.13617 2.10209 2.08263 2.09999 2.10037 2.13578 2.06990 2.07750 2.06143 2.11025 2.11150 1.88027 2.32720 2.07571 1.83712 1.96413 1.89001 1.96542 1.91373 1.89168 2.11960 2.06392 2.09918 1.87701 1.89759 1.89784 1.93285 1.93198 1.92527 2.04756 1.88923 1.92990 1.86854 1.88046 1.83590 1.86280 2.02500 1.95713 1.86080 1.84593 1.90072 1.94712 1.92167 1.93908 1.88237 1.89374 1.87756 0.02679 -3.13531 -3.00881 0.11227 -0.03605 2.11074 -2.08175 3.00987 -1.12653 0.96417 2.85998 -0.31475 -0.16159 2.94686 -0.00648 3.13642 -3.12730 0.01560 -0.01192 3.13492 -3.12296 0.02389 -3.13350 0.00701 -0.01751 3.12299 -3.13580 1.00143 -1.10628 0.03247 -2.11348 2.06199 0.01090 -3.10949 -3.13583 0.02695 -0.00573 3.13386 3.11467 -0.02894 -0.43297 1.65640 -2.54857 2.73004 -1.46378 0.61443 0.00060 3.13820 -3.13898 -0.00138 3.13917 -0.00100 0.00157 -3.13860 -1.05549 1.03820 3.13489 1.01766 3.11136 -1.07514 3.13796 -1.05153 1.04516 -0.25728 1.85794 -2.42275 2.91811 -1.24985 0.75264 -1.76506 0.30531 2.50447 1.34380 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0.00004 0.00002 -0.00000 0.00003 0.00000 -0.00002 0.00006 0.00000 0.00008 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 -0.00002 -0.00005 -0.00006 -0.00000 0.00002 0.00003 0.00005 0.00001 -0.00003 -0.00001 -0.00002 -0.00006 -0.00004 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00028 0.00029 0.00028 0.00027 0.00028 0.00027 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00005 0.00002 0.00006 0.00008 0.00005 0.00004 0.00006 0.00003 0.00008 0.00018 0.00025 -0.00000 0.00010 0.00016 -0.00021 -0.00022 -0.00022 -0.00013 -0.00013 -0.00014 2.54261 2.84699 2.94516 2.74266 2.04256 2.59939 2.62059 2.77712 2.64551 2.04836 2.65014 2.84091 2.62213 2.04902 2.62708 2.04634 2.83517 1.93315 2.96904 2.95723 2.05596 2.05396 2.05565 2.06713 2.07749 2.06678 2.07867 2.06318 2.06556 2.06153 2.06747 2.06187 1.86864 2.27400 2.13569 1.94406 2.16032 2.17861 2.16585 2.22308 1.89394 2.04491 2.13618 2.10208 2.08263 2.10000 2.10036 2.13578 2.06990 2.07750 2.06142 2.11025 2.11150 1.88027 2.32719 2.07572 1.83713 1.96415 1.89000 1.96544 1.91373 1.89165 2.11955 2.06396 2.09920 1.87700 1.89758 1.89782 1.93288 1.93200 1.92526 2.04751 1.88934 1.92981 1.86857 1.88042 1.83594 1.86279 2.02499 1.95713 1.86080 1.84594 1.90073 1.94712 1.92167 1.93907 1.88237 1.89374 1.87755 0.02680 -3.13529 -3.00879 0.11230 -0.03604 2.11078 -2.08173 3.00986 -1.12650 0.96417 2.85996 -0.31468 -0.16159 2.94695 -0.00650 3.13638 -3.12733 0.01554 -0.01193 3.13490 -3.12301 0.02383 -3.13350 0.00703 -0.01749 3.12304 -3.13580 1.00140 -1.10629 0.03245 -2.11354 2.06196 0.01090 -3.10951 -3.13583 0.02695 -0.00572 3.13386 3.11469 -0.02892 -0.43269 1.65669 -2.54829 2.73030 -1.46350 0.61470 0.00059 3.13818 -3.13897 -0.00139 3.13919 -0.00101 0.00160 -3.13860 -1.05547 1.03825 3.13491 1.01772 3.11143 -1.07509 3.13800 -1.05146 1.04520 -0.25720 1.85812 -2.42250 2.91811 -1.24976 0.75280 -1.76527 0.30509 2.50425 1.34367 -2.86915 -0.67000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000403 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.705903e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 16 17 18 20 21 22 24 25 26 28 29 30 1.3455 1.5066 1.5585 1.4514 1.0809 1.3755 1.3868 1.4696 1.3999 1.0839 1.4024 1.5033 1.3876 1.0843 1.3902 1.0829 1.5003 1.023 1.5711 1.5649 1.088 1.0869 1.0878 1.0939 1.0994 1.0937 1.1 1.0918 1.0931 1.0909 1.0941 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 107.0652 130.2912 122.3656 111.3863 123.7768 124.8255 124.0942 127.3724 108.5149 117.1648 122.3935 120.441 119.3259 120.3205 120.3424 122.3711 118.5966 119.0322 118.111 120.9087 120.9799 107.7318 133.3385 118.9297 105.2594 112.5362 108.2896 112.6106 109.6488 108.385 121.4441 118.2541 120.2744 107.5447 108.7239 108.7382 110.7442 110.6944 110.31 117.3166 108.2447 110.575 107.0593 107.7425 105.1892 106.7305 116.0238 112.1352 106.6158 105.7639 108.9035 111.5617 110.1036 111.101 107.8518 108.5035 107.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 1 1 1 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 1.5352 -179.64 -172.3924 6.4325 -2.0653 120.9365 -119.2754 172.4528 -64.5454 55.2427 163.865 -18.0337 -9.2586 168.8427 -0.371 179.7038 -179.1811 0.8937 -0.6832 179.6178 -178.9324 1.3686 -179.5363 0.4016 -1.0035 178.9343 -179.6684 57.3774 -63.3854 1.8606 -121.0936 118.1435 0.6247 -178.1609 -179.6701 1.5443 -0.3281 179.5567 178.4572 -1.6579 -24.8073 94.9049 -146.0225 156.4195 -83.8683 35.2043 0.0342 179.8055 -179.8502 -0.0789 179.8613 -0.0572 0.0902 -179.8284 -60.4753 59.4847 179.6162 58.3076 178.2676 -61.6009 179.7919 -60.2481 59.8834 -14.741 106.4521 -138.8134 167.1956 -71.6114 43.1231 -101.1304 17.4928 143.4954 76.994 -164.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:31nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;/rC:-1.1461,-1.353,-.0529;-2.478,-1.2868,-.1953;-1.8505,.9292,-.1424;-1.9134,2.3041,-.1591;-3.1736,2.8948,-.3025;-4.2961,2.0671,-.4103;-4.2059,.6783,-.3875;-2.9528,.0934,-.25;-1.0242,2.919,-.0672;-5.2731,2.5281,-.5136;-5.0973,.068,-.4722;-.6621,.0879,.0075;-3.1091,-2.1596,-.2843;-.023,-2.5179,-.0184;.1275,.3736,1.2398;-.5198,.1957,2.0962;.9759,-.3057,1.256;.4587,1.4105,1.2162;.2015,-3.0707,1.511;.5101,-2.3138,2.2442;-.718,-3.5287,1.9021;.9734,-3.8507,1.5238;-.4831,-3.7281,-1.0137;-1.4218,-4.1966,-.6827;-.6366,-3.4037,-2.0513;.2703,-4.5258,-1.0342;-3.3117,4.3933,-.3683;-2.5079,4.8916,.1774;-3.2734,4.7401,-1.4055;-4.2639,4.7206,.0538;-.0368,.195,-.7946; 0.000000 1.341103 0.000000 2.390095 2.303704 0.000000 3.738266 3.635185 1.376475 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1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10464 0.88442 0.23367 0.18846 0.19567 0.76031 0.52261 0.46645 0.47709 0.52961 0.22904 0.10875 0.36613 0.16245 0.21794 -0.14139 -0.01078 0.00747 0.00687 0.00832 0.02191 0.01974 1.10454 0.88445 0.22935 0.23067 0.17017 0.77068 0.51284 0.53315 0.42093 0.45436 0.17806 0.22462 0.26592 -1.20491 0.13168 0.08036 0.04009 0.00707 0.00911 0.00998 0.01716 0.01650 1.10444 0.88456 0.19914 0.23728 0.19830 0.75804 0.47901 0.52657 0.48851 0.40959 0.15251 0.09744 0.32896 0.58843 0.46407 0.49599 -0.09639 0.00941 0.00865 0.01788 0.01985 0.03186 1.10436 0.88465 0.22341 0.23228 0.18731 0.75374 0.51396 0.52260 0.46428 0.44679 0.25651 0.16071 0.34196 0.26140 0.03293 0.27512 0.05010 0.00497 0.00715 0.01125 0.01698 0.01618 1.10452 0.88481 0.22070 0.22964 0.17396 0.76591 0.50964 0.53429 0.43709 0.40948 0.22782 0.22556 0.31062 -0.30758 -0.19027 0.07288 -0.09510 0.00747 0.00954 0.01397 0.02056 0.02189 1.10443 0.88468 0.22148 0.23658 0.17910 0.75801 0.51144 0.52928 0.44836 0.46277 0.26279 0.15981 0.32509 0.29937 0.11837 -0.08874 0.04039 0.00536 0.00598 0.01098 0.01545 0.01870 1.10443 0.88466 0.22085 0.23836 0.17776 0.75859 0.50967 0.53639 0.44492 0.46116 0.22924 0.16113 0.31457 0.11901 -0.01499 -0.08492 0.05445 0.00480 0.00724 0.01173 0.01523 0.01970 1.10432 0.88471 0.23108 0.22499 0.19013 0.75689 0.52149 0.52185 0.47678 0.38396 0.22233 0.19369 0.33154 -0.59867 -0.22309 -0.00230 -0.05534 0.00907 0.01111 0.01174 0.01991 0.02384 0.26959 0.48488 0.02885 -0.02814 0.01064 0.00751 0.00752 0.27102 0.48553 0.01202 -0.04221 0.01148 0.00679 0.00635 0.26980 0.48856 0.00638 -0.03168 0.01102 0.00683 0.00716 1.09544 0.89587 0.26608 0.25891 0.25733 0.86153 0.61519 0.60812 0.60697 0.70092 0.42381 0.40643 0.39575 -0.36107 -0.04740 -0.11364 -0.11867 0.00682 0.00863 0.00842 0.00744 0.00734 0.26799 0.47956 0.00869 -0.08545 0.00771 0.01160 0.00614 1.13274 0.85408 0.20688 0.20766 0.04274 0.65874 0.42731 0.42823 0.12047 0.30237 0.03990 0.04369 0.06268 0.07405 0.02641 -0.01857 0.01365 0.00900 0.01595 0.01619 0.03374 0.04209 1.10441 0.88479 0.23567 0.23648 0.16236 0.74246 0.55392 0.55323 0.41605 0.53323 0.33090 0.36720 0.11945 0.11062 0.03914 0.00083 -0.03412 0.02107 0.01037 0.00628 0.00753 0.00967 0.26915 0.47080 -0.01521 -0.01956 0.01132 0.00503 0.00525 0.27049 0.46157 0.01740 0.00758 0.00966 0.00929 0.00371 0.27045 0.46774 0.02130 0.01478 0.00585 0.01255 0.00362 1.10419 0.88493 0.22854 0.21279 0.21151 0.72034 0.54068 0.49970 0.50690 0.53347 0.35021 0.36385 0.39560 0.13578 -0.03775 -0.02079 0.01241 0.00770 0.00257 0.00481 0.00562 0.00965 0.27009 0.48660 0.05944 0.01810 0.00800 0.01096 0.00526 0.26205 0.47398 0.01899 -0.00729 0.00672 0.00574 0.01211 0.26555 0.47126 0.03757 -0.00230 0.00846 0.00811 0.00770 1.10418 0.88494 0.21792 0.22609 0.20935 0.72138 0.51265 0.53607 0.50218 0.51933 0.35253 0.35734 0.36336 0.16641 -0.03009 -0.05305 -0.00653 0.00633 0.00598 0.00420 0.00696 0.00665 0.26146 0.48224 0.02622 0.00138 0.00564 0.00795 0.01140 0.26921 0.48435 0.06123 0.00747 0.01156 0.00614 0.00679 0.26678 0.47688 0.04842 0.01573 0.00792 0.00947 0.00688 1.10422 0.88503 0.22356 0.20367 0.22140 0.73155 0.52819 0.50210 0.52574 0.49363 0.34802 0.18272 0.35833 0.10189 0.01586 0.00039 0.02477 0.00815 0.00672 0.00905 0.01194 0.00734 0.27034 0.48220 0.04540 -0.00286 0.00751 0.00588 0.00951 0.26740 0.47707 0.00989 -0.00353 0.00589 0.00621 0.01089 0.26965 0.47721 0.04293 0.00761 0.01216 0.00544 0.00532 0.26345 0.36958 -0.04885 -0.07682 0.01820 0.00784 0.01049 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H -0.359361 0.913233 -1.404097 -0.768628 0.412606 -0.509666 -0.173992 0.759958 0.219149 0.249008 0.241921 0.209788 0.303762 0.260005 -0.411526 0.273208 0.220298 0.203718 -0.672695 0.141545 0.227689 0.203647 -0.614173 0.203717 0.153255 0.167923 -0.494268 0.182001 0.226184 0.179677 0.456113 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.471509 -0.469422 -0.460246 -0.414574 -0.381230 -0.081772 -0.029312 -0.008428 0.003941 0.009121 1.355119 1.110842 1.236019 1.171030 1.213597 1.190072 1.153292 0.357468 0.896197 0.167197 5.443886058428D+02 -6.7404 1.2059 1.3268 6.9748 -55.4254 -55.3642 -76.2752 -9.1520 6.9640 -0.5630 6.9296 6.9907 -13.9203 -9.1520 6.9640 -0.5630 336.5903 19.9049 26.8641 94.3286 28.4676 -37.3628 144.7102 -9.7840 -0.3198 5.8494 -2401.8531 -2661.8182 -378.0455 454.1494 -31.4774 410.9025 73.9533 -240.0545 93.1445 -776.8258 -521.2811 -553.1656 -0.5659 -37.4978 210.0235 0 -546.8991552 9.467E-9 7.539E-6 5.1519599,5.1974422,-10.349402,-6.8042937,5.1775761,-0.4185699 C01 [X(C12H17B1N1)] 0.8028268 0.2770447 0.576628 0.000010287 0.000007957 -0.000002310 0.000001623 0.000002864 -0.000010895 0.000002429 -0.000001493 0.000003681 -0.000000075 -0.000000009 0.000005534 0.000004617 0.000002684 0.000003825 0.000003496 0.000001003 -0.000004826 0.000005794 0.000005025 -0.000011685 0.000003382 0.000002033 -0.000003073 -0.000003409 0.000000948 0.000012543 0.000006499 0.000004813 -0.000005911 0.000007223 0.000005853 -0.000012858 -0.000010330 -0.000003998 -0.000000349 0.000003929 0.000005763 -0.000011045 -0.000007647 -0.000015980 -0.000010328 -0.000006684 -0.000004078 0.000016470 -0.000010427 -0.000007933 -0.000002974 -0.000006604 -0.000005974 0.000005203 -0.000007978 -0.000008593 0.000008269 -0.000001449 -0.000002251 0.000029458 -0.000005968 -0.000000370 0.000006655 -0.000003439 0.000000077 -0.000005968 -0.000000882 0.000000984 -0.000000899 0.000015458 -0.000001973 -0.000010921 -0.000005679 0.000000598 -0.000014716 -0.000004424 0.000004912 -0.000016322 -0.000000072 0.000004500 -0.000010859 0.000001228 0.000000796 0.000008295 -0.000001313 -0.000001604 0.000011545 0.000006278 0.000004540 0.000011373 0.000001762 0.000000589 0.000004540 0.000002375 -0.000001683 0.000008550 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:31nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;/rC:-1.3161,-1.4042,-.0203;-2.5289,-1.2464,-.5811;-1.893,.8896,-.0435;-1.9163,2.2571,.1027;-3.0454,2.932,-.3765;-4.0879,2.198,-.9606;-4.0425,.8172,-1.09;-2.9168,.1517,-.6184;-1.1023,2.8059,.5622;-4.96,2.732,-1.3211;-4.8627,.2737,-1.5422;-.8391,-.0365,.394;-3.1219,-2.0621,-.97;-.4179,-2.6724,.0985;-.5652,.0554,1.8662;-1.496,-.1594,2.387;.1981,-.6737,2.1253;-.2199,1.0612,2.0953;1.1082,-2.5653,.4562;1.5744,-1.5789,.3769;1.2431,-2.9033,1.4936;1.6949,-3.261,-.1504;-1.0843,-4.0737,-.1041;-1.2433,-4.4967,.8988;-2.0565,-4.0745,-.6009;-.4223,-4.7739,-.6202;-3.127,4.4306,-.2907;-2.4995,4.821,.5117;-2.7894,4.88,-1.2293;-4.1532,4.7589,-.1186;.0282,.167,-.1089; Gaussian 16 GINC-IRENE4536 PENASFRA me_indole_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:31nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;/rC:-1.3161,-1.4042,-.0203;-2.5289,-1.2464,-.5811;-1.893,.8896,-.0435;-1.9163,2.2571,.1027;-3.0454,2.932,-.3765;-4.0879,2.198,-.9606;-4.0425,.8172,-1.09;-2.9168,.1517,-.6184;-1.1023,2.8059,.5622;-4.96,2.732,-1.3211;-4.8627,.2737,-1.5422;-.8391,-.0365,.394;-3.1219,-2.0621,-.97;-.4179,-2.6724,.0985;-.5652,.0554,1.8662;-1.496,-.1594,2.387;.1981,-.6737,2.1253;-.2199,1.0612,2.0953;1.1082,-2.5653,.4562;1.5744,-1.5789,.3769;1.2431,-2.9033,1.4936;1.6949,-3.261,-.1504;-1.0843,-4.0737,-.1041;-1.2433,-4.4967,.8988;-2.0565,-4.0745,-.6009;-.4223,-4.7739,-.6202;-3.127,4.4306,-.2907;-2.4995,4.821,.5117;-2.7894,4.88,-1.2293;-4.1532,4.7589,-.1186;.0282,.167,-.1089; me_indole_prot Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 16 17 18 20 21 22 24 25 26 28 29 30 1.3455 1.5066 1.5585 1.4514 1.0809 1.3755 1.3868 1.4696 1.3999 1.0839 1.4024 1.5033 1.3876 1.0843 1.3902 1.0829 1.5003 1.023 1.5711 1.5649 1.088 1.0869 1.0878 1.0939 1.0994 1.0937 1.1 1.0918 1.0931 1.0909 1.0941 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 107.0652 130.2912 122.3656 111.3863 123.7768 124.8255 124.0942 127.3724 108.5149 117.1648 122.3935 120.441 119.3259 120.3205 120.3424 122.3711 118.5966 119.0322 118.111 120.9087 120.9799 107.7318 133.3385 118.9297 105.2594 112.5362 108.2896 112.6106 109.6488 108.385 121.4441 118.2541 120.2744 107.5447 108.7239 108.7382 110.7442 110.6944 110.31 117.3166 108.2447 110.575 107.0593 107.7425 105.1892 106.7305 116.0238 112.1352 106.6158 105.7639 108.9035 111.5617 110.1036 111.101 107.8518 108.5035 107.576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 1 1 1 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26 1.5352 -179.64 -172.3924 6.4325 -2.0653 120.9365 -119.2754 172.4528 -64.5454 55.2427 163.865 -18.0337 -9.2586 168.8427 -0.371 179.7038 -179.1811 0.8937 -0.6832 179.6178 -178.9324 1.3686 -179.5363 0.4016 -1.0035 178.9343 -179.6684 57.3774 -63.3854 1.8606 -121.0936 118.1435 0.6247 -178.1609 -179.6701 1.5443 -0.3281 179.5567 178.4572 -1.6579 -24.8073 94.9049 -146.0225 156.4195 -83.8683 35.2043 0.0342 179.8055 -179.8502 -0.0789 179.8613 -0.0572 0.0902 -179.8284 -60.4753 59.4847 179.6162 58.3076 178.2676 -61.6009 179.7919 -60.2481 59.8834 -14.741 106.4521 -138.8134 167.1956 -71.6114 43.1231 -101.1304 17.4928 143.4954 76.994 -164.3828 -38.3802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00099 0.00231 0.00388 0.00746 0.01086 0.01137 0.01549 0.01695 0.01793 0.01877 0.02043 0.02095 0.02184 0.02374 0.02640 0.03038 0.03244 0.04001 0.04189 0.04285 0.04789 0.04907 0.05058 0.05161 0.05473 0.05592 0.05825 0.06047 0.09957 0.10215 0.10561 0.10749 0.11253 0.11453 0.11610 0.11921 0.12139 0.12313 0.12710 0.13100 0.13645 0.14017 0.14624 0.14941 0.16095 0.17215 0.17725 0.18452 0.18650 0.18869 0.19286 0.20042 0.22053 0.23004 0.24700 0.26508 0.27835 0.28842 0.30376 0.31646 0.32235 0.32992 0.33084 0.33172 0.33887 0.33943 0.34030 0.34324 0.34355 0.34529 0.34861 0.34911 0.35328 0.35590 0.36208 0.36391 0.36622 0.36973 0.37358 0.40118 0.42953 0.43700 0.46030 0.48351 0.52088 0.54545 Angle between quadratic step and forces= 73.52 degrees. 1 2 0.00018962 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.54261 2.84700 2.94516 2.74267 2.04256 2.59939 2.62059 2.77712 2.64551 2.04836 2.65013 2.84091 2.62214 2.04902 2.62708 2.04634 2.83515 1.93315 2.96903 2.95726 2.05596 2.05396 2.05565 2.06713 2.07752 2.06677 2.07868 2.06317 2.06557 2.06153 2.06747 2.06187 1.86864 2.27401 2.13568 1.94406 2.16031 2.17862 2.16585 2.22307 1.89394 2.04491 2.13617 2.10209 2.08263 2.09999 2.10037 2.13578 2.06990 2.07750 2.06143 2.11025 2.11150 1.88027 2.32720 2.07571 1.83712 1.96413 1.89001 1.96542 1.91373 1.89168 2.11960 2.06392 2.09918 1.87701 1.89759 1.89784 1.93285 1.93198 1.92527 2.04756 1.88923 1.92990 1.86854 1.88046 1.83590 1.86280 2.02500 1.95713 1.86080 1.84593 1.90072 1.94712 1.92167 1.93908 1.88237 1.89374 1.87756 0.02679 -3.13531 -3.00881 0.11227 -0.03605 2.11074 -2.08175 3.00987 -1.12653 0.96417 2.85998 -0.31475 -0.16159 2.94686 -0.00648 3.13642 -3.12730 0.01560 -0.01192 3.13492 -3.12296 0.02389 -3.13350 0.00701 -0.01751 3.12299 -3.13580 1.00143 -1.10628 0.03247 -2.11348 2.06199 0.01090 -3.10949 -3.13583 0.02695 -0.00573 3.13386 3.11467 -0.02894 -0.43297 1.65640 -2.54857 2.73004 -1.46378 0.61443 0.00060 3.13820 -3.13898 -0.00138 3.13917 -0.00100 0.00157 -3.13860 -1.05549 1.03820 3.13489 1.01766 3.11136 -1.07514 3.13796 -1.05153 1.04516 -0.25728 1.85794 -2.42275 2.91811 -1.24985 0.75264 -1.76506 0.30531 2.50447 1.34380 -2.86902 -0.66986 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00004 -0.00010 0.00003 0.00007 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00013 0.00021 -0.00009 0.00002 -0.00004 0.00005 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00006 0.00008 0.00002 0.00010 0.00006 -0.00003 0.00005 0.00001 -0.00001 0.00011 0.00005 0.00017 -0.00003 -0.00010 -0.00006 -0.00013 -0.00002 -0.00002 -0.00010 -0.00010 -0.00002 0.00004 0.00004 0.00010 0.00003 -0.00005 -0.00002 -0.00004 -0.00012 -0.00009 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00049 0.00050 0.00049 0.00047 0.00048 0.00047 -0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00008 -0.00000 0.00007 0.00009 0.00005 0.00013 0.00016 0.00012 0.00011 0.00013 0.00009 0.00005 0.00016 0.00029 -0.00007 0.00004 0.00017 -0.00035 -0.00038 -0.00038 -0.00023 -0.00026 -0.00026 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00004 -0.00010 0.00003 0.00007 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00013 0.00021 -0.00009 0.00002 -0.00004 0.00005 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00006 0.00008 0.00002 0.00010 0.00006 -0.00003 0.00005 0.00001 -0.00001 0.00011 0.00005 0.00017 -0.00003 -0.00010 -0.00006 -0.00013 -0.00002 -0.00002 -0.00010 -0.00010 -0.00002 0.00004 0.00004 0.00010 0.00003 -0.00005 -0.00002 -0.00004 -0.00012 -0.00009 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00049 0.00050 0.00049 0.00047 0.00048 0.00047 -0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00008 -0.00000 0.00007 0.00009 0.00005 0.00013 0.00016 0.00012 0.00011 0.00013 0.00009 0.00005 0.00016 0.00029 -0.00007 0.00004 0.00017 -0.00035 -0.00038 -0.00038 -0.00023 -0.00026 -0.00026 2.54262 2.84698 2.94517 2.74265 2.04255 2.59940 2.62059 2.77712 2.64550 2.04836 2.65014 2.84091 2.62213 2.04902 2.62708 2.04634 2.83517 1.93315 2.96905 2.95722 2.05596 2.05396 2.05564 2.06713 2.07747 2.06678 2.07867 2.06319 2.06556 2.06153 2.06747 2.06187 1.86863 2.27398 2.13572 1.94406 2.16033 2.17860 2.16584 2.22309 1.89394 2.04491 2.13619 2.10207 2.08264 2.10000 2.10035 2.13577 2.06990 2.07751 2.06142 2.11026 2.11150 1.88028 2.32717 2.07573 1.83713 1.96417 1.88997 1.96546 1.91371 1.89164 2.11950 2.06396 2.09925 1.87700 1.89757 1.89782 1.93288 1.93201 1.92526 2.04743 1.88943 1.92981 1.86856 1.88042 1.83595 1.86280 2.02497 1.95714 1.86079 1.84595 1.90074 1.94712 1.92168 1.93907 1.88238 1.89374 1.87755 0.02680 -3.13528 -3.00876 0.11235 -0.03603 2.11084 -2.08169 3.00984 -1.12648 0.96417 2.85998 -0.31463 -0.16154 2.94703 -0.00651 3.13632 -3.12736 0.01547 -0.01194 3.13490 -3.12306 0.02378 -3.13352 0.00705 -0.01747 3.12310 -3.13578 1.00137 -1.10630 0.03243 -2.11361 2.06190 0.01089 -3.10952 -3.13584 0.02693 -0.00571 3.13387 3.11470 -0.02890 -0.43248 1.65690 -2.54808 2.73050 -1.46330 0.61491 0.00060 3.13817 -3.13897 -0.00140 3.13923 -0.00102 0.00165 -3.13860 -1.05543 1.03829 3.13495 1.01779 3.11151 -1.07502 3.13807 -1.05140 1.04526 -0.25723 1.85810 -2.42246 2.91804 -1.24982 0.75281 -1.76541 0.30493 2.50409 1.34357 -2.86928 -0.67012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000864 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.024064e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 16 17 18 20 21 22 24 25 26 28 29 30 1.3455 1.5066 1.5585 1.4514 1.0809 1.3755 1.3868 1.4696 1.3999 1.0839 1.4024 1.5033 1.3876 1.0843 1.3902 1.0829 1.5003 1.023 1.5711 1.5649 1.088 1.0869 1.0878 1.0939 1.0994 1.0937 1.1 1.0918 1.0931 1.0909 1.0941 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 107.0652 130.2912 122.3656 111.3863 123.7768 124.8255 124.0942 127.3724 108.5149 117.1648 122.3935 120.441 119.3259 120.3205 120.3424 122.3711 118.5966 119.0322 118.111 120.9087 120.9799 107.7318 133.3385 118.9297 105.2594 112.5362 108.2896 112.6106 109.6488 108.385 121.4441 118.2541 120.2744 107.5447 108.7239 108.7382 110.7442 110.6944 110.31 117.3166 108.2447 110.575 107.0593 107.7425 105.1892 106.7305 116.0238 112.1352 106.6158 105.7639 108.9035 111.5617 110.1036 111.101 107.8518 108.5035 107.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 1 1 1 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 1.5352 -179.64 -172.3924 6.4325 -2.0653 120.9365 -119.2754 172.4528 -64.5454 55.2427 163.865 -18.0337 -9.2586 168.8427 -0.371 179.7038 -179.1811 0.8937 -0.6832 179.6178 -178.9324 1.3686 -179.5363 0.4016 -1.0035 178.9343 -179.6684 57.3774 -63.3854 1.8606 -121.0936 118.1435 0.6247 -178.1609 -179.6701 1.5443 -0.3281 179.5567 178.4572 -1.6579 -24.8073 94.9049 -146.0225 156.4195 -83.8683 35.2043 0.0342 179.8055 -179.8502 -0.0789 179.8613 -0.0572 0.0902 -179.8284 -60.4753 59.4847 179.6162 58.3076 178.2676 -61.6009 179.7919 -60.2481 59.8834 -14.741 106.4521 -138.8134 167.1956 -71.6114 43.1231 -101.1304 17.4928 143.4954 76.994 -164.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.345494 0.000000 2.365343 2.292488 0.000000 3.712241 3.621758 1.375536 0.000000 4.681886 4.215122 2.368603 1.399943 0.000000 4.641440 3.799744 2.714836 2.418607 1.402390 0.000000 3.675977 2.609319 2.391836 2.831383 2.444538 1.387577 0.000000 2.311055 1.451356 1.386758 2.440032 2.793763 2.382398 1.390192 0.000000 4.255634 4.445602 2.159767 1.083945 2.161579 3.406150 3.915324 3.425086 0.000000 5.663772 4.720701 3.799072 3.393610 2.144304 1.084296 2.135739 3.365441 4.293457 0.000000 4.208412 2.946411 3.383003 3.914220 3.424655 2.154448 1.082875 2.157551 4.998158 2.470102 0.000000 1.506565 2.295610 1.469588 2.550652 3.777969 4.169183 3.632216 2.318858 2.859555 5.252370 4.476011 0.000000 2.143762 1.080875 3.328768 4.610801 5.029798 4.368238 3.025292 2.250882 5.488525 5.146344 2.968839 3.342813 0.000000 1.558514 2.636556 3.857907 5.152181 6.207890 6.189550 5.169875 3.838445 5.540342 7.200859 5.579223 2.685623 2.970762 0.000000 2.500643 3.397058 2.471017 3.127758 4.410837 4.999023 4.627242 3.422346 3.091010 6.052835 5.489433 1.500295 4.366293 3.253840 0.000000 2.716068 3.325387 2.676866 3.351797 4.426577 4.845786 4.419125 3.338867 3.504065 5.840367 5.192487 2.102061 4.187294 3.565736 1.087970 0.000000 2.725762 3.884434 3.394145 4.141401 5.457093 6.011521 5.526652 4.232202 4.030173 7.076850 6.321411 2.116409 4.746640 2.912407 1.086910 1.789621 0.000000 3.428632 4.221301 2.720903 2.877237 4.194389 5.058828 4.981806 3.932507 2.484598 6.077148 5.950450 2.117252 5.250952 4.238630 1.087803 1.789818 1.784788 0.000000 2.729873 4.005485 4.603605 5.703366 6.940158 7.189956 6.353147 4.973689 5.809306 8.248806 6.906950 3.192313 4.492304 1.571142 3.414195 4.037073 2.681856 4.195464 0.000000 2.922832 4.226711 4.277039 5.193779 6.500620 6.936508 6.280392 4.914931 5.140640 8.010305 6.967926 2.864340 4.909421 2.289639 3.076856 3.934784 2.402181 3.625245 1.093879 0.000000 3.329927 4.612767 5.155959 6.208587 7.479238 7.775954 6.960991 5.576590 6.242139 8.840655 7.522699 3.709913 5.082314 2.181435 3.487558 3.978638 2.542110 4.268463 1.099378 1.763742 0.000000 3.539813 4.699390 5.487387 6.599550 7.802170 7.993560 7.101595 5.756135 6.718606 9.031782 7.578499 4.137014 5.030923 2.207350 4.491483 5.122471 3.756764 5.233607 1.093685 1.766883 1.742079 0.000000 2.680862 3.210636 5.029106 6.388620 7.280102 7.006366 5.800368 4.634282 6.911890 7.925854 5.936725 4.075226 2.991321 1.564913 4.604528 4.658007 4.263227 5.652627 2.719652 3.677530 3.056054 2.896000 0.000000 3.227019 3.795742 5.506571 6.833827 7.749822 7.507864 6.326850 5.168191 7.311802 8.425897 6.466526 4.506871 3.598454 2.156386 4.702984 4.592506 4.265871 5.776664 3.075032 4.089659 3.012464 3.355720 1.099989 0.000000 2.831235 2.867380 4.997942 6.372133 7.079483 6.603019 5.302104 4.312895 7.043008 7.434830 5.260017 4.333294 2.306725 2.267196 5.036598 4.956833 4.907260 6.084281 3.662062 4.513045 4.079984 3.864952 1.091783 1.757497 0.000000 3.537382 4.108790 5.879602 7.224190 8.143684 7.884072 6.677321 5.521173 7.701540 8.798792 6.785659 4.862594 3.842329 2.220979 5.433661 5.611510 4.973323 6.439153 2.894624 3.897264 3.277298 2.644266 1.093051 1.748722 1.777639 0.000000 6.115425 5.715829 3.758081 2.518896 1.503344 2.521269 3.812369 4.296647 2.732474 2.703166 4.675405 5.065438 6.528187 7.612071 5.509764 5.558701 6.553433 5.049490 8.212092 7.659240 8.721738 9.079187 8.748251 9.201169 8.577876 9.599315 0.000000 6.359044 6.165121 4.016551 2.661050 2.157676 3.401642 4.580120 4.822274 2.452587 3.711846 5.521078 5.134816 7.068278 7.788128 5.318549 5.415604 6.330280 4.673379 8.220500 7.587760 8.639252 9.129628 9.027677 9.410044 8.975810 9.882199 1.090915 0.000000 6.566923 6.166108 4.258351 3.068601 2.141883 2.991922 4.253979 4.769364 3.218325 3.055138 5.061112 5.532739 6.954916 8.026585 6.148677 6.336174 7.143007 5.677936 8.571222 7.958718 9.179124 9.356780 9.183868 9.738750 9.006431 9.958505 1.094057 1.766019 0.000000 6.785528 6.238261 4.481750 3.363300 2.152111 2.696585 4.061161 4.796363 3.685855 2.491091 4.758929 5.851662 6.950881 8.320074 6.239858 6.126092 7.313135 5.834837 9.036442 8.556828 9.509427 9.925730 9.350610 9.755498 9.091654 10.249139 1.091094 1.770901 1.763061 0.000000 2.069670 2.959562 2.053581 2.862541 4.142841 4.668176 4.237451 2.988759 2.948249 5.738455 5.097719 1.022979 3.953868 2.881692 2.065310 2.942612 2.393150 2.391511 2.991903 2.382263 3.670294 3.811942 4.384248 4.937875 4.751685 4.987647 5.307232 5.332349 5.604170 6.210435 0.000000 1.6710772 0.3870253 0.3274809 1 -546.899155216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.95D-14 1.04D-09 XBig12= 9.55D+01 5.48D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.95D-14 1.04D-09 XBig12= 7.83D+00 5.33D-01. 93 vectors produced by pass 2 Test12= 1.95D-14 1.04D-09 XBig12= 1.83D-01 6.50D-02. 93 vectors produced by pass 3 Test12= 1.95D-14 1.04D-09 XBig12= 1.66D-03 4.00D-03. 93 vectors produced by pass 4 Test12= 1.95D-14 1.04D-09 XBig12= 1.22D-05 2.81D-04. 93 vectors produced by pass 5 Test12= 1.95D-14 1.04D-09 XBig12= 7.41D-08 2.46D-05. 90 vectors produced by pass 6 Test12= 1.95D-14 1.04D-09 XBig12= 4.21D-10 1.39D-06. 30 vectors produced by pass 7 Test12= 1.95D-14 1.04D-09 XBig12= 1.99D-12 1.21D-07. 3 vectors produced by pass 8 Test12= 1.95D-14 1.04D-09 XBig12= 1.02D-14 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 681 with 96 vectors. Isotropic polarizability for W= 0.000000 182.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.471509 -0.469422 -0.460246 -0.414574 -0.381230 -0.081772 -0.029312 -0.008428 0.003941 0.009121 1.355119 1.110842 1.236019 1.171030 1.213597 1.190072 1.153292 0.357468 0.896197 0.167197 5.443886060341D+02 PT31234.600S 2024-02-12T17:07:10.000 -10.38040 -10.37788 -10.37333 -10.36872 -10.35868 -10.33195 -10.31298 -10.30275 -6.91638 -1.21259 -1.05119 -1.00196 -0.93853 -0.93363 -0.89090 -0.87423 -0.84689 -0.83157 -0.80361 -0.77716 -0.76164 -0.72268 -0.68749 -0.66046 -0.64084 -0.62512 -0.60873 -0.60349 -0.58420 -0.57390 -0.57173 -0.56783 -0.55586 -0.54875 -0.53487 -0.52961 -0.52471 -0.51733 -0.51096 -0.50057 -0.47151 -0.46942 -0.46025 -0.41457 -0.38123 -0.08177 -0.02931 -0.00843 0.00394 0.00912 0.01003 0.01361 0.02521 0.02719 0.03053 0.03727 0.03957 0.04404 0.04691 0.05114 0.06203 0.06315 0.06692 0.06920 0.07336 0.07541 0.07981 0.08950 0.09105 0.09374 0.09650 0.10149 0.10590 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0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10464 0.88442 0.23367 0.18846 0.19567 0.76031 0.52261 0.46645 0.47709 0.52961 0.22904 0.10875 0.36613 0.16245 0.21794 -0.14139 -0.01078 0.00747 0.00687 0.00832 0.02191 0.01974 1.10454 0.88445 0.22935 0.23067 0.17017 0.77068 0.51284 0.53315 0.42093 0.45436 0.17806 0.22462 0.26592 -1.20491 0.13168 0.08036 0.04009 0.00707 0.00911 0.00998 0.01716 0.01650 1.10444 0.88456 0.19914 0.23728 0.19830 0.75804 0.47901 0.52657 0.48851 0.40959 0.15251 0.09744 0.32896 0.58843 0.46407 0.49599 -0.09639 0.00941 0.00865 0.01788 0.01985 0.03186 1.10436 0.88465 0.22341 0.23228 0.18731 0.75374 0.51396 0.52260 0.46428 0.44679 0.25651 0.16071 0.34196 0.26140 0.03293 0.27512 0.05010 0.00497 0.00715 0.01125 0.01698 0.01618 1.10452 0.88481 0.22070 0.22964 0.17396 0.76591 0.50964 0.53429 0.43709 0.40948 0.22782 0.22556 0.31062 -0.30758 -0.19027 0.07288 -0.09510 0.00747 0.00954 0.01397 0.02056 0.02189 1.10443 0.88468 0.22148 0.23658 0.17910 0.75801 0.51144 0.52928 0.44836 0.46277 0.26279 0.15981 0.32509 0.29937 0.11837 -0.08874 0.04039 0.00536 0.00598 0.01098 0.01545 0.01870 1.10443 0.88466 0.22085 0.23836 0.17776 0.75859 0.50967 0.53639 0.44492 0.46116 0.22924 0.16113 0.31457 0.11901 -0.01499 -0.08492 0.05445 0.00480 0.00724 0.01173 0.01523 0.01970 1.10432 0.88471 0.23108 0.22499 0.19013 0.75689 0.52149 0.52185 0.47678 0.38396 0.22233 0.19369 0.33154 -0.59867 -0.22309 -0.00230 -0.05534 0.00907 0.01111 0.01174 0.01991 0.02384 0.26959 0.48488 0.02885 -0.02814 0.01064 0.00751 0.00752 0.27102 0.48553 0.01202 -0.04221 0.01148 0.00679 0.00635 0.26980 0.48856 0.00638 -0.03168 0.01102 0.00683 0.00716 1.09544 0.89587 0.26608 0.25891 0.25733 0.86153 0.61519 0.60812 0.60697 0.70092 0.42381 0.40643 0.39575 -0.36107 -0.04740 -0.11364 -0.11867 0.00682 0.00863 0.00842 0.00744 0.00734 0.26799 0.47956 0.00869 -0.08545 0.00771 0.01160 0.00614 1.13274 0.85408 0.20688 0.20766 0.04274 0.65874 0.42731 0.42823 0.12047 0.30237 0.03990 0.04369 0.06268 0.07405 0.02641 -0.01857 0.01365 0.00900 0.01595 0.01619 0.03374 0.04209 1.10441 0.88479 0.23567 0.23648 0.16236 0.74246 0.55392 0.55323 0.41605 0.53323 0.33090 0.36720 0.11945 0.11062 0.03914 0.00083 -0.03412 0.02107 0.01037 0.00628 0.00753 0.00967 0.26915 0.47080 -0.01521 -0.01956 0.01132 0.00503 0.00525 0.27049 0.46157 0.01740 0.00758 0.00966 0.00929 0.00371 0.27045 0.46774 0.02130 0.01478 0.00585 0.01255 0.00362 1.10419 0.88493 0.22854 0.21279 0.21151 0.72034 0.54068 0.49970 0.50690 0.53347 0.35021 0.36385 0.39560 0.13578 -0.03775 -0.02079 0.01241 0.00770 0.00257 0.00481 0.00562 0.00965 0.27009 0.48660 0.05944 0.01810 0.00800 0.01096 0.00526 0.26205 0.47398 0.01899 -0.00729 0.00672 0.00574 0.01211 0.26555 0.47126 0.03757 -0.00230 0.00846 0.00811 0.00770 1.10418 0.88494 0.21792 0.22609 0.20935 0.72138 0.51265 0.53607 0.50218 0.51933 0.35253 0.35734 0.36336 0.16641 -0.03009 -0.05305 -0.00653 0.00633 0.00598 0.00420 0.00696 0.00665 0.26146 0.48224 0.02622 0.00138 0.00564 0.00795 0.01140 0.26921 0.48435 0.06123 0.00747 0.01156 0.00614 0.00679 0.26678 0.47688 0.04842 0.01573 0.00792 0.00947 0.00688 1.10422 0.88503 0.22356 0.20367 0.22140 0.73155 0.52819 0.50210 0.52574 0.49363 0.34802 0.18272 0.35833 0.10189 0.01586 0.00039 0.02477 0.00815 0.00672 0.00905 0.01194 0.00734 0.27034 0.48220 0.04540 -0.00286 0.00751 0.00588 0.00951 0.26740 0.47707 0.00989 -0.00353 0.00589 0.00621 0.01089 0.26965 0.47721 0.04293 0.00761 0.01216 0.00544 0.00532 0.26345 0.36958 -0.04885 -0.07682 0.01820 0.00784 0.01049 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H -0.359361 0.913233 -1.404097 -0.768628 0.412606 -0.509666 -0.173992 0.759959 0.219149 0.249008 0.241921 0.209788 0.303762 0.260005 -0.411526 0.273208 0.220298 0.203719 -0.672695 0.141545 0.227689 0.203647 -0.614173 0.203717 0.153255 0.167923 -0.494268 0.182001 0.226184 0.179677 0.456113 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 27 C C C C C C C C N B C C C C -0.359361 1.216995 -1.404097 -0.549479 0.412606 -0.260659 0.067929 0.759959 0.665902 0.260005 0.285699 -0.099814 -0.089278 0.093593 1.00000 182.822 -40.362 239.040 32.831 -4.921 124.450 178.646 -18.102 199.861 26.920 -0.359 132.160 -22.7483 -0.0005 -0.0004 0.0002 17.7020 19.0049 66.0512 83.9645 97.2044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.9336 82.6982 95.7109 114.6520 136.5187 155.3623 184.8345 191.8997 241.2454 268.4476 276.3732 299.7597 338.1096 358.6201 387.1304 409.4749 437.4629 459.1213 514.7592 548.6397 589.9950 612.4749 647.2136 710.0259 747.5040 769.5982 791.4652 835.0919 845.9822 855.5366 858.7601 910.9196 924.8214 947.5435 965.1524 997.2411 1011.3551 1028.0163 1046.7283 1069.2488 1138.0541 1153.4491 1164.1355 1176.7704 1194.2524 1205.6896 1237.5278 1267.6564 1301.7918 1310.6010 1345.6817 1349.6127 1357.8058 1381.1334 1403.3506 1422.2654 1445.4861 1462.0106 1467.0912 1471.9481 1476.8366 1492.5618 1492.9135 1501.2515 1505.3669 1516.5675 1555.8687 1636.4297 1679.9682 1699.1805 3023.7387 3027.2069 3055.9138 3092.5345 3095.5047 3101.3632 3122.2541 3126.9165 3143.0011 3151.1858 3199.2360 3203.0038 3208.5383 3211.3341 3226.2099 3256.6570 3491.3217 2.9648 2.3384 1.1271 2.9283 1.4126 2.1660 1.6360 1.5984 2.9160 3.0548 2.8072 1.1369 3.1287 3.2478 3.0717 2.4377 2.9297 2.8105 3.6538 3.7989 4.0294 3.1748 4.4982 1.2298 4.7553 4.3365 3.7461 2.6214 1.3651 1.3449 2.6737 1.3300 1.9124 3.7233 1.5246 2.2091 1.3517 1.5630 3.0158 1.5857 2.5669 1.7084 1.7917 1.3778 1.7740 1.5726 2.2763 2.3296 1.7270 3.4353 1.4229 1.2836 1.5112 3.1993 1.2896 1.2484 1.0498 1.3073 1.3169 1.0918 1.1630 1.0752 1.0637 1.1118 1.3672 1.0674 2.9801 7.5820 6.7746 7.1753 1.0467 1.0467 1.0384 1.0883 1.0313 1.0838 1.1005 1.0986 1.1015 1.1039 1.1085 1.0905 1.0963 1.1064 1.0959 1.0975 1.0744 0.0076 0.0094 0.0061 0.0227 0.0155 0.0308 0.0329 0.0347 0.1000 0.1297 0.1263 0.0602 0.2107 0.2461 0.2712 0.2408 0.3303 0.3491 0.5704 0.6737 0.8264 0.7017 1.1102 0.3653 1.5655 1.5133 1.3826 1.0771 0.5756 0.5800 1.1618 0.6502 0.9637 1.9696 0.8368 1.2944 0.8146 0.9732 1.9468 1.0682 1.9587 1.3391 1.4306 1.1241 1.4907 1.3469 2.0540 2.2057 1.7243 3.4766 1.5181 1.3775 1.6415 3.5956 1.4964 1.4879 1.2924 1.6464 1.6699 1.3937 1.4944 1.4113 1.3968 1.4764 1.8254 1.4464 4.2503 11.9626 11.2651 12.2059 5.6387 5.6514 5.7134 6.1321 5.8222 6.1422 6.3209 6.3287 6.4111 6.4582 6.6849 6.5916 6.6494 6.7224 6.7206 6.8583 7.7158 0.0699 1.2418 0.5436 1.3594 0.0737 0.9743 3.8785 0.7158 0.1838 1.4135 0.0462 0.5936 1.5307 0.1780 0.3355 2.5653 7.6286 10.0986 3.1315 6.0702 2.4282 19.2957 4.5640 1.4581 3.4692 4.6829 8.9733 16.1348 2.1905 26.9505 3.1167 13.9050 57.7177 7.8201 3.8509 10.3287 1.9570 4.1867 11.4480 22.1884 36.9682 3.5992 37.2265 29.1086 146.3171 166.4677 144.3020 28.0551 40.1577 4.7250 25.8548 54.1432 120.5759 20.3258 21.8632 2.7711 1.7312 9.2340 4.4551 13.8961 7.1310 19.8344 1.5959 19.1751 3.5906 22.3963 6.1662 222.0471 175.3397 37.5501 1.0771 2.7712 10.6579 16.2995 3.6280 9.4252 28.4094 9.9232 20.3932 9.9387 0.9017 4.0801 1.1825 0.2572 2.2004 1.2255 91.6965 0.02 0.01 -0.05 0.05 0.01 -0.09 0.03 0.01 -0.06 -0.01 0.00 0.02 -0.03 -0.00 0.05 0.01 0.00 -0.03 0.05 0.01 -0.11 0.05 0.01 -0.11 -0.04 -0.01 0.06 0.00 -0.00 -0.01 0.07 0.01 -0.15 0.03 0.01 -0.07 0.05 0.01 -0.10 -0.02 -0.02 0.05 0.08 0.04 -0.08 0.10 0.03 -0.04 0.10 0.06 -0.09 0.06 0.05 -0.10 -0.01 -0.05 0.01 0.01 -0.07 -0.02 0.02 -0.05 0.00 -0.06 -0.08 -0.01 -0.10 -0.01 0.21 -0.19 0.16 0.26 -0.07 -0.01 0.15 -0.12 -0.13 0.35 -0.11 -0.02 0.19 0.03 -0.04 0.09 -0.36 0.09 0.16 -0.10 -0.11 0.45 0.02 -0.00 -0.09 0.03 0.01 0.01 0.02 0.01 0.02 0.03 0.02 -0.04 0.01 0.02 -0.04 -0.02 -0.00 0.00 -0.03 -0.02 0.03 -0.01 -0.02 0.03 0.02 0.00 0.00 0.01 0.03 -0.07 -0.05 -0.03 0.06 -0.01 -0.03 0.06 0.04 0.03 -0.04 0.01 0.00 0.04 -0.02 -0.02 0.03 0.08 0.10 -0.05 0.10 0.12 -0.01 0.10 0.13 -0.03 0.08 0.12 -0.11 -0.05 -0.12 0.19 0.05 -0.17 0.08 -0.22 0.06 0.27 -0.03 -0.28 0.40 -0.03 0.01 -0.16 0.11 -0.22 -0.24 -0.08 0.07 -0.06 -0.05 0.15 -0.39 -0.06 -0.01 0.02 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