Gaussian 16 GINC-EXP-1-44 APOTLURI1 Title Card Required ES64L-G16RevC.01 13-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 (5D, 7F) 6-311+G(d,p) RM062X 6-311+G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=12,notrust) freq 6-311+g(d,p) nosymm m062x 354.11609999999985 1 1 AuxInfo=1/0/N:33,32,23,15,21,12,28,1,27,2,30,29,3,18,10,4,19,8,35,11,20,5,9/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHC3C3CC3HC3C3HBrHHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s23;s27;s18s27;s28;s28;s29;s30s32;s32;s30;s33;s29;s21;/rC:1.4372,-.6663,.7797;2.7702,-.6492,.3882;3.058,.681,.0817;1.9254,1.4483,.2858;.9369,.6004,.7089;-.0111,.8746,.9258;.813,-1.4846,1.1046;1.9169,2.8496,.0687;1.0074,3.6426,.1719;4.3599,1.1292,-.3882;5.2486,.2947,-.7427;4.9041,-1.1353,-.7501;4.5133,-1.3329,-1.7556;5.8377,-1.6902,-.6646;3.8947,-1.6352,.3033;3.5577,-2.6351,.0275;4.3809,-1.7136,1.2809;4.3898,2.5264,-.3461;3.3126,3.3946,-.3511;3.2551,4.6699,-.5842;4.3398,5.4976,-1.1159;3.8879,6.2472,-1.7653;5.3152,4.6263,-1.8846;6.2075,5.2143,-2.1054;4.8742,4.3204,-2.8373;2.3283,5.0786,-.4305;5.8742,3.467,-1.2074;6.7762,2.5897,-1.8029;5.7322,3.3422,.362;7.6868,1.9023,-1.1019;6.8099,2.6257,-2.8852;6.7537,2.548,1.043;7.6801,1.868,.3473;6.7803,2.5716,2.1252;9.0209,.9049,-1.98;8.4577,1.3123,.8561;5.3578,4.1963,.9148;4.8215,6.0235,-.2891; g16 Output=1Cation_NoSulfurBridge_1Br_TS2.log nprocshared=16 mem=32GB # opt=(calcfc,ts,noeigen,maxstep=12,notrust) freq 6-311+g(d,p) nosymm 1/5=1,8=12,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=2,74=-55,140=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 1/5=1,8=12,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,8=12,9=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 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 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 35 33 34 36 1.3894 1.3638 1.0793 1.395 1.498 1.3832 1.4549 1.3693 1.4181 1.0104 1.211 1.556 1.2696 1.3981 1.4709 1.0968 1.0894 1.5422 1.0906 1.0946 1.3835 1.7231 1.2977 1.4643 1.0244 1.0898 1.5172 1.0919 1.0912 1.0935 1.4542 1.3921 1.5808 1.3391 1.0834 1.4621 1.0841 1.4496 1.8829 1.3434 1.0828 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 23 23 28 27 27 30 18 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 29 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 28 29 29 30 31 31 27 32 37 32 37 37 33 35 35 33 34 34 32 36 36 109.0171 130.4711 120.5114 105.7621 136.7217 117.4059 109.1206 123.3231 127.5532 107.0485 122.0393 130.9113 109.0496 125.8106 125.1384 129.6831 112.4577 117.8572 120.9325 108.4966 130.5687 118.4574 105.2594 107.1016 117.711 106.5891 109.5484 110.0128 108.4613 112.6986 109.268 109.0704 110.0262 107.3021 127.6186 120.1394 108.1148 118.53 110.6629 130.6824 126.0066 113.9012 119.9384 107.3392 109.6088 108.9077 111.0825 107.633 112.1212 108.5888 110.0458 117.9719 107.7119 102.0979 109.7359 123.5201 119.388 115.6659 122.6981 115.2465 121.2566 72.5017 118.5907 108.27 116.2637 118.3644 115.5774 122.1637 120.6352 117.1909 121.0358 118.0842 120.7762 120.5927 118.5968 120.7748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 29 29 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 24 24 25 25 23 23 29 29 23 23 23 28 28 28 27 27 31 31 18 18 27 27 37 37 28 28 35 35 29 29 34 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 29 29 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 29 19 29 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 32 37 27 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 28 29 28 29 28 29 30 31 30 31 18 32 37 18 32 37 33 35 33 35 33 34 33 34 33 34 32 36 32 36 30 36 30 36 0.1942 176.0708 -179.5992 -3.7226 -0.4135 179.1631 179.404 -1.0193 0.0925 -179.3121 -176.7245 3.8709 155.9596 35.0947 -84.0965 -28.5111 -149.376 91.4328 -0.3407 179.3471 179.0317 -1.2804 11.077 -168.4431 -168.2134 12.2665 0.4625 -179.1177 -179.1874 1.2324 178.0725 -2.4638 -2.3224 177.1413 -5.786 177.8441 173.7472 -2.6228 3.8637 -176.7354 -22.1257 132.2062 158.4162 -47.2519 89.9711 -156.8525 -32.3768 43.2503 166.3332 -76.2193 -76.8804 46.2026 163.6501 166.2627 -70.6543 46.7932 20.3352 -164.1453 -136.4529 39.0666 104.1708 -6.7198 -140.9637 -96.9904 152.119 17.8751 -174.0764 1.38 10.1301 -174.4135 144.176 23.4277 -99.568 -31.0298 -151.7781 85.2262 -169.1125 73.2168 -53.7096 72.4359 -45.2349 -172.1613 -48.0387 -165.7094 67.3642 179.9054 -14.3271 -61.215 104.5526 52.8302 -141.4023 151.4047 -18.4649 -14.8464 175.284 92.357 -153.8168 -9.3756 -100.7874 13.0388 157.4801 9.1558 -172.0399 178.4305 -2.7652 77.5702 -106.1058 -5.9459 170.3781 -151.3827 24.9413 -0.7515 -178.5965 -179.5949 2.5601 -0.1833 177.6145 -176.4084 1.3894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 38 1.00e+00 60 F Berny optimization. saddle point Step number 29 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00674 0.00321 0.00395 0.00441 0.00543 0.00668 0.00721 0.00739 0.00977 0.01015 0.01404 0.01455 0.01599 0.01817 0.01849 0.01940 0.02000 0.02169 0.02221 0.02322 0.02427 0.03023 0.03040 0.03490 0.03688 0.03752 0.04259 0.04276 0.04417 0.04507 0.04641 0.04913 0.05237 0.05518 0.05959 0.06466 0.07238 0.07523 0.08402 0.08756 0.09268 0.09635 0.10122 0.10506 0.11042 0.11089 0.11413 0.11690 0.11772 0.12339 0.12610 0.14288 0.15097 0.15329 0.16125 0.16394 0.16858 0.17393 0.18097 0.19325 0.19921 0.21138 0.21353 0.21797 0.23237 0.23425 0.23711 0.24713 0.25809 0.26904 0.28507 0.29407 0.30640 0.31276 0.31991 0.32554 0.33331 0.33652 0.33732 0.33991 0.34205 0.34415 0.34739 0.34889 0.35019 0.35438 0.35562 0.36239 0.36353 0.36529 0.36716 0.36819 0.37735 0.38003 0.39141 0.41070 0.42047 0.42989 0.43759 0.45397 0.47636 0.50227 0.52974 0.57209 0.58086 0.62340 0.68997 0.86289 4.348127761e-13 -1.00408486e-08 Linear search 1 2 0.00008825 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.62230 2.58560 2.03854 2.63816 2.83352 2.59593 2.74153 2.58472 2.70702 1.90865 2.28710 2.92852 2.41537 2.77189 2.78496 2.07356 2.05953 2.91944 2.06151 2.06883 2.60604 2.95674 2.53604 2.76016 1.92080 2.05961 2.87484 2.06645 2.06900 2.07070 2.84090 2.62368 2.77987 2.62158 2.04726 2.79736 2.06469 2.69458 3.51290 2.54675 2.04908 2.04346 1.89818 2.28231 2.10269 1.84110 2.39706 2.04045 1.91495 2.16413 2.20241 1.86411 2.11855 2.29885 1.90635 2.19362 2.18317 2.23114 1.97874 2.07330 2.11538 1.99896 2.16876 2.05008 1.84026 1.87249 2.06141 1.86054 1.90375 1.91470 1.90003 1.97035 1.90602 1.89687 1.91913 1.87115 2.09310 2.12148 2.06855 2.15211 1.93292 2.19783 2.20310 1.97407 2.05318 1.87020 1.95424 1.94161 1.89767 1.86233 1.93378 1.88225 1.93732 2.00130 1.85494 1.87099 1.90991 2.09776 2.09538 2.09004 2.07647 2.10444 2.09689 1.65512 2.00447 1.85148 2.02404 1.99257 1.91780 2.14921 2.07734 2.05660 2.12548 2.05109 2.10618 2.06614 2.08611 2.12780 -0.00285 3.02700 -3.14020 -0.11034 -0.00516 3.12687 3.13269 -0.01846 0.00987 3.09220 -3.04688 0.03545 2.79599 0.68801 -1.39165 -0.46640 -2.57439 1.62914 -0.01307 3.07315 -3.09378 -0.00756 0.19877 -2.95606 -3.01196 0.11639 0.01116 -3.12094 -3.06709 0.08399 3.14114 -0.00256 -0.07150 3.06799 -0.11293 3.05474 3.02676 -0.08875 0.08505 -3.04196 -0.22202 2.93072 2.90587 -0.22458 1.55155 -2.75328 -0.58015 0.75067 2.90322 -1.33673 -1.34845 0.80409 2.84732 2.90280 -1.22784 0.81540 0.23218 -2.93953 -2.92022 0.19126 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0.00016 -0.00015 -0.00015 -0.00017 -0.00016 0.00018 0.00015 0.00017 0.00001 0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00009 0.00009 0.00009 0.00009 0.00008 0.00000 0.00008 0.00000 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 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0.00017 -0.00014 0.00016 -0.00015 -0.00015 -0.00017 -0.00016 0.00018 0.00015 0.00017 0.00001 0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00009 0.00009 0.00009 0.00009 0.00008 0.00000 0.00008 0.00000 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 2.62230 2.58559 2.03854 2.63816 2.83352 2.59592 2.74151 2.58472 2.70702 1.90865 2.28710 2.92852 2.41537 2.77191 2.78495 2.07355 2.05953 2.91946 2.06151 2.06883 2.60605 2.95676 2.53606 2.76018 1.92080 2.05961 2.87484 2.06645 2.06900 2.07070 2.84091 2.62368 2.77986 2.62159 2.04726 2.79736 2.06469 2.69457 3.51290 2.54676 2.04908 2.04346 1.89817 2.28231 2.10269 1.84110 2.39704 2.04047 1.91495 2.16413 2.20240 1.86411 2.11855 2.29884 1.90635 2.19362 2.18317 2.23113 1.97875 2.07330 2.11538 1.99899 2.16873 2.05010 1.84026 1.87249 2.06144 1.86053 1.90375 1.91469 1.90006 1.97032 1.90604 1.89684 1.91915 1.87114 2.09308 2.12152 2.06853 2.15212 1.93290 2.19784 2.20307 1.97404 2.05314 1.87021 1.95428 1.94157 1.89766 1.86233 1.93377 1.88227 1.93730 2.00131 1.85494 1.87101 1.90989 2.09773 2.09540 2.09005 2.07647 2.10444 2.09690 1.65513 2.00448 1.85146 2.02404 1.99254 1.91782 2.14921 2.07734 2.05660 2.12547 2.05109 2.10618 2.06615 2.08611 2.12779 -0.00284 3.02706 -3.14022 -0.11033 -0.00518 3.12701 3.13272 -0.01828 0.00986 3.09214 -3.04692 0.03536 2.79610 0.68816 -1.39149 -0.46625 -2.57419 1.62935 -0.01307 3.07306 -3.09373 -0.00760 0.19876 -2.95603 -3.01203 0.11637 0.01117 -3.12109 -3.06697 0.08395 3.14117 -0.00252 -0.07158 3.06792 -0.11291 3.05474 3.02679 -0.08874 0.08508 -3.04199 -0.22193 2.93078 2.90601 -0.22447 1.55162 -2.75323 -0.58010 0.75053 2.90303 -1.33693 -1.34862 0.80389 2.84711 2.90266 -1.22802 0.81520 0.23209 -2.93960 -2.92028 0.19121 1.72523 -0.39644 -2.51825 -1.40541 2.75612 0.63430 -2.71022 0.07654 0.45827 -3.03815 2.52032 0.44100 -1.73342 -0.25223 -2.33155 1.77722 3.05460 1.02928 -1.14601 0.99154 -1.03379 3.07411 -1.04984 -3.07517 1.03273 -3.02361 0.12059 -0.93476 2.20944 1.06989 -2.06909 2.88752 -0.14295 -0.25668 2.99604 1.28334 -2.89357 -0.63715 -1.85566 0.25062 2.50704 0.06918 -3.06372 3.10014 -0.03276 1.84757 -1.32559 -0.05827 3.05176 -2.35033 0.75969 0.12390 -3.10109 -3.02628 0.03191 -0.12099 3.10610 3.05315 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000566 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.020231e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 35 33 34 36 1.3877 1.3682 1.0787 1.3961 1.4994 1.3737 1.4508 1.3678 1.4325 1.01 1.2103 1.5497 1.2782 1.4668 1.4737 1.0973 1.0899 1.5449 1.0909 1.0948 1.3791 1.5646 1.342 1.4606 1.0164 1.0899 1.5213 1.0935 1.0949 1.0958 1.5033 1.3884 1.471 1.3873 1.0834 1.4803 1.0926 1.4259 1.8589 1.3477 1.0843 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 23 23 28 27 27 30 18 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 29 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 28 29 29 30 31 31 27 32 37 32 37 37 33 35 35 33 34 34 32 36 36 108.7575 130.7669 120.4753 105.4875 137.3414 116.909 109.7184 123.9956 126.1887 106.8055 121.3842 131.7141 109.226 125.6853 125.0863 127.8347 113.3737 118.7915 121.2022 114.5321 124.2609 117.4612 105.4391 107.286 118.1104 106.6009 109.077 109.7041 108.8638 112.8928 109.2067 108.6824 109.9581 107.2088 119.9257 121.5519 118.5194 123.3066 110.7482 125.9264 126.2282 113.1061 117.6383 107.1544 111.9697 111.2459 108.7282 106.7037 110.7977 107.845 111.0003 114.6661 106.2802 107.1999 109.43 120.1928 120.0563 119.7507 118.9728 120.5753 120.1432 94.8313 114.8478 106.0821 115.9687 114.1658 109.882 123.1407 119.0229 117.8346 121.7809 117.5185 120.6755 118.3813 119.5252 121.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 29 29 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 24 24 25 25 23 23 29 29 23 23 23 28 28 28 27 27 31 31 18 18 27 27 37 37 28 28 35 35 29 29 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.11609999999985 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2.473993 2.471626 1.425910 3.447778 1.347684 0.000000 6.515999 5.398427 4.571841 5.388791 6.502234 7.349534 7.462134 5.321107 6.306311 3.357904 3.221754 4.443541 5.220173 4.491104 5.212642 6.226062 4.985871 3.039875 4.174696 4.793397 4.928469 6.012911 4.749632 5.332600 5.449364 5.689340 3.478516 3.912491 2.202339 3.379919 4.994962 1.084324 2.117328 0.000000 8.574319 7.269208 6.665037 7.725253 8.799901 9.726373 9.455020 7.814855 8.863523 5.348770 4.488093 5.142265 5.014742 4.888887 6.678201 7.188114 7.059448 5.443623 6.615994 7.120387 6.598204 7.397961 5.290184 5.278808 5.516453 8.099585 4.101957 2.807590 4.666848 1.858947 2.915963 4.073305 2.822096 4.932630 0.000000 7.709252 6.383352 5.773858 6.869486 7.947048 8.893789 8.602652 6.980904 8.068311 4.395986 3.587757 4.496202 5.003051 4.129041 5.752666 6.524234 5.701131 4.443928 5.768130 6.394188 6.174366 7.198588 5.398690 5.689057 5.971226 7.387965 3.919108 3.435435 3.466851 2.173079 4.314214 2.127530 1.081354 2.472573 2.913147 0.000000 6.607608 5.763960 4.503254 4.784277 6.107583 6.768842 7.665002 4.088363 4.801883 3.426069 3.982914 5.438205 5.918817 5.899492 6.153007 7.194952 6.234725 2.142184 2.626878 2.646090 2.538423 3.599103 2.781602 3.414238 3.652681 3.573362 2.161865 3.343642 1.092585 3.721216 4.266127 2.117805 3.253468 2.466503 5.567521 4.153890 0.000000 7.714954 7.110480 5.727542 5.583642 6.905562 7.349649 8.776502 4.440974 4.692943 4.902827 5.663303 7.089309 7.346140 7.696786 7.775599 8.765901 8.022223 3.443276 3.096800 2.118194 1.093519 1.751794 2.165988 2.472061 3.078776 2.765301 2.813555 4.098821 2.845555 4.981882 4.620921 4.128316 4.993788 4.611610 6.701576 5.972676 2.165494 0.000000 0.3622373 0.1531936 0.1160530 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 2.22D-01 1.12D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 2.15D-02 3.04D-02. 111 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 5.56D-04 5.41D-03. 111 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 5.38D-06 3.49D-04. 111 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 5.38D-08 2.38D-05. 111 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 3.11D-10 1.18D-06. 107 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 1.48D-12 7.79D-08. 29 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 5.84D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 802 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 7 1 1 6 8 6 7 6 1 1 6 1 1 6 6 7 6 1 6 1 1 1 6 6 6 6 1 6 6 1 35 1 1 1 -0.000486892 -0.001402645 0.000478143 -0.002078104 0.000104485 -0.000178254 -0.009977126 -0.012275849 -0.000219884 0.000935483 -0.004571786 0.000886298 0.001128547 -0.000373312 0.000184609 0.000208699 0.000011837 -0.000069533 0.000017262 0.000110669 0.000072088 -0.003694402 0.006815383 -0.007003695 -0.001851441 -0.001293876 0.001594503 -0.028144629 -0.044391983 0.010157495 0.009181222 0.000380182 -0.000686710 -0.001022303 0.001126534 -0.000428308 -0.000260321 -0.000358992 -0.000048585 0.000171295 0.000101464 0.000030151 -0.000115134 0.000267279 -0.000059425 0.000101011 -0.000053914 -0.000070388 0.000131446 -0.000091744 -0.000003921 0.080358251 0.084531942 -0.001923440 -0.029852548 -0.028112643 0.007337239 0.006790748 0.018716857 -0.002117415 -0.002567970 -0.004721795 0.008102407 0.001715021 -0.000695552 -0.001154597 -0.000415216 0.018939142 -0.024105033 -0.002282636 0.008534425 -0.005814679 0.000665687 0.000947279 -0.001657407 0.001761750 -0.001494042 -0.000443105 -0.039439367 -0.025209428 0.106665509 0.010008367 0.005483338 -0.033690079 0.002268884 -0.006960998 -0.059244314 0.011603912 -0.013575937 0.018985415 0.003677326 -0.003374002 -0.002037734 -0.009674986 0.005718659 -0.002861938 0.006257620 -0.002227060 -0.010358701 -0.000392200 -0.000699352 0.000448694 -0.004020156 0.001074448 0.001407401 0.000154316 0.000034591 -0.000403139 -0.002488049 -0.001372632 -0.001062502 0.001626631 0.000359030 -0.000707163 0.106665509 0.018656605 12 -3508.17065642 PT138897S 2025-08-13T19:24:00.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 32 33 35 C C C C N C O C N C C C C N C C C C C C C C Br -0.046285 0.744913 1.460273 -0.320170 0.230520 -0.968282 -0.253444 -0.452968 0.210363 0.089491 -0.340331 0.069963 0.366802 0.166304 0.205642 0.436981 -0.510020 -0.267201 -0.445836 0.788858 0.043275 -0.241151 0.032301 1.00000 -19.74569 -14.92762 -14.91685 -14.86133 -10.78023 -10.76952 -10.75422 -10.74626 -10.72552 -10.72283 -10.72134 -10.71704 -10.70931 -10.70362 -10.69981 -10.69974 -10.69853 -10.69466 -10.67396 -10.65996 -10.65878 -10.65243 -9.15656 -6.98464 -6.97476 -6.97311 -3.01633 -3.01314 -3.01161 -3.00289 -3.00284 -1.30696 -1.22678 -1.20839 -1.16490 -1.14359 -1.07934 -1.05761 -1.03571 -1.02157 -0.99399 -0.98936 -0.95709 -0.93669 -0.90956 -0.87327 -0.86020 -0.83894 -0.82304 -0.81275 -0.79798 -0.76388 -0.74903 -0.74164 -0.70764 -0.70362 -0.70066 -0.69100 -0.68002 -0.67418 -0.66549 -0.65818 -0.64466 -0.63985 -0.63697 -0.62199 -0.62130 -0.61039 -0.60797 -0.59307 -0.58858 -0.58176 -0.57655 -0.56782 -0.56121 -0.55634 -0.55187 -0.54051 -0.52673 -0.50756 -0.48482 -0.48351 -0.46909 -0.46666 -0.42699 -0.41347 -0.40401 -0.38466 -0.22456 -0.17812 -0.13555 -0.10595 -0.09208 -0.08773 -0.08498 -0.08385 -0.07960 -0.07085 -0.06712 -0.06337 -0.06249 -0.05906 -0.05356 -0.04894 -0.04753 -0.04037 -0.03884 -0.03653 -0.03267 -0.02729 -0.02427 -0.02151 -0.01510 -0.01312 -0.00902 -0.00683 -0.00387 0.00066 0.00277 0.00770 0.00971 0.01207 0.01542 0.02539 0.03002 0.03190 0.03474 0.04041 0.04180 0.04335 0.04508 0.04790 0.05007 0.05867 0.05992 0.06379 0.06693 0.06852 0.07452 0.07706 0.07990 0.08358 0.08448 0.08629 0.08880 0.09132 0.09392 0.09795 0.09933 0.10221 0.10355 0.10592 0.10998 0.11211 0.11443 0.11637 0.12228 0.12381 0.12621 0.12713 0.13166 0.13427 0.13634 0.13922 0.14192 0.14288 0.14636 0.14969 0.15285 0.15402 0.15495 0.15868 0.16105 0.16332 0.16566 0.16828 0.17286 0.17545 0.18097 0.18350 0.18608 0.19071 0.19183 0.19455 0.20023 0.20296 0.20379 0.20741 0.20926 0.21560 0.22045 0.22148 0.22203 0.22415 0.22698 0.23222 0.23927 0.24772 0.24933 0.25206 0.25517 0.26218 0.26351 0.26727 0.27444 0.27772 0.28382 0.28583 0.29748 0.30405 0.31130 0.31516 0.32130 0.32905 0.33450 0.35356 0.36101 0.36227 0.36901 0.37399 0.38504 0.38590 0.39023 0.40100 0.41055 0.41730 0.42972 0.43250 0.44184 0.44594 0.45787 0.45916 0.46707 0.46976 0.47965 0.48621 0.49316 0.49595 0.49924 0.50607 0.51876 0.52241 0.52528 0.53273 0.53751 0.54675 0.55307 0.56113 0.56301 0.56323 0.57095 0.57148 0.57764 0.58454 0.58722 0.59504 0.59686 0.59996 0.60361 0.60575 0.61411 0.61517 0.61774 0.62410 0.62845 0.63176 0.64054 0.64553 0.64926 0.65444 0.65890 0.66541 0.66940 0.67467 0.67929 0.68897 0.69053 0.69584 0.69995 0.70399 0.70884 0.71330 0.72222 0.72456 0.73169 0.74264 0.75482 0.75530 0.75786 0.76802 0.77064 0.78733 0.79338 0.79820 0.80634 0.81173 0.81681 0.82618 0.83502 0.84013 0.84153 0.85174 0.85867 0.86874 0.87196 0.88340 0.88724 0.89745 0.89872 0.90574 0.91523 0.92433 0.93100 0.93972 0.94419 0.94879 0.96542 0.96949 0.97987 0.99251 1.00441 1.01884 1.02510 1.03998 1.04485 1.05773 1.06548 1.07914 1.08712 1.08928 1.09860 1.11391 1.11838 1.12637 1.13235 1.13816 1.14759 1.16178 1.17165 1.18213 1.19451 1.21281 1.22290 1.23123 1.24113 1.25269 1.27251 1.29838 1.30891 1.31066 1.33401 1.34525 1.36345 1.36745 1.39414 1.39724 1.40953 1.41166 1.42525 1.43513 1.44234 1.44841 1.46755 1.47545 1.48112 1.48693 1.49447 1.49760 1.50886 1.52218 1.52627 1.53061 1.53861 1.54370 1.54769 1.56131 1.56569 1.57207 1.58746 1.60057 1.60306 1.60600 1.61566 1.61778 1.62504 1.63012 1.64180 1.65232 1.66145 1.66401 1.66894 1.67253 1.69697 1.70073 1.70891 1.71653 1.72494 1.73321 1.74233 1.74921 1.75221 1.75735 1.76962 1.77783 1.78737 1.79763 1.80338 1.81107 1.82332 1.83553 1.84676 1.86534 1.87378 1.88403 1.88497 1.89037 1.90016 1.90925 1.91592 1.92501 1.93768 1.93944 1.94445 1.95444 1.95791 1.97792 1.98233 1.99295 2.00105 2.00733 2.01878 2.02536 2.04481 2.05948 2.07648 2.08471 2.10074 2.10854 2.11417 2.13414 2.14175 2.15838 2.17587 2.18825 2.20457 2.21264 2.22176 2.23535 2.26484 2.27307 2.29418 2.30757 2.32106 2.34620 2.35442 2.36704 2.37682 2.38447 2.39946 2.40594 2.41151 2.42590 2.43848 2.44962 2.45609 2.46389 2.47413 2.49878 2.50312 2.50654 2.52598 2.54864 2.56698 2.56975 2.58079 2.60275 2.61276 2.62497 2.63030 2.64758 2.65848 2.66489 2.67405 2.67535 2.69233 2.70654 2.71227 2.72076 2.72985 2.74502 2.74556 2.75814 2.77152 2.77528 2.78130 2.79275 2.81078 2.82008 2.82566 2.83691 2.84432 2.85704 2.86761 2.86985 2.88021 2.89384 2.90859 2.91981 2.92588 2.93679 2.95474 2.97476 2.97806 2.98669 3.02364 3.04102 3.04713 3.06464 3.07814 3.09179 3.11494 3.12065 3.16322 3.20802 3.22683 3.24262 3.25395 3.26357 3.28227 3.30975 3.31575 3.36709 3.39413 3.40803 3.45723 3.45905 3.48326 3.51561 3.53322 3.59336 3.61040 3.62417 3.63347 3.65641 3.68127 3.69103 3.70447 3.70986 3.73344 3.79888 3.86067 3.90273 3.92844 3.95595 3.97544 3.99941 4.02211 4.03011 4.06242 4.09466 4.11631 4.15730 4.15950 4.21698 4.26685 4.27491 4.32054 4.33594 4.41054 4.48376 4.58139 4.63712 4.64797 4.77169 4.86709 4.96692 5.01761 5.07009 5.08611 5.29450 5.77019 6.81013 7.54962 7.64550 7.71634 23.54188 23.59761 23.72794 23.78341 23.81897 23.82698 23.83363 23.86864 23.88284 23.91389 23.92599 23.94471 23.97496 24.03845 24.07379 24.08692 24.13800 24.16223 35.61120 35.63973 35.70465 48.31841 50.05125 290.69556 290.79594 290.895671020 .89822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C N H H C O C N C H H C H H C C N C H C H H H C C C C H C C H Br H H H -0.189853 0.787575 0.854855 -0.327330 -0.130009 0.362796 0.174704 -1.044549 -0.249225 -0.702099 0.192310 -0.244447 0.215422 0.197357 -0.833583 0.214997 0.231553 0.224783 0.312775 -0.220859 -0.358875 0.225671 -0.473406 0.250417 0.259406 0.355694 -0.082915 -0.136120 0.227008 0.709646 0.205389 -0.466146 -0.500331 0.208056 0.086895 0.208082 0.244576 0.209779 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 393.963 -71.822 365.627 -39.723 -4.648 249.171 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.1180 10.8723 -2.6795 26.5907 17.7641 -77.8407 -129.1809 67.0454 -20.2866 -15.5651 80.8500 -14.7549 -66.0951 67.0454 -20.2866 -15.5651 -932.9242 -487.6668 187.2201 -360.9580 116.5549 -69.4821 -592.3797 -220.3469 -3.0570 -72.4800 -17099.5325 -4495.3954 -1197.9849 -1707.0481 651.8653 -2475.2664 213.6962 1598.9178 534.8903 -3713.0293 -3786.6021 -1074.5965 -160.3708 246.8845 -1065.3226 0 -3508.1706564 2.344E-9 3.328E-6 60.109967,-10.969896,-49.140071,49.8466249,-15.0825634,-11.5722815 C01 [X(C18H15Br1N3O1)] -0.1605766 0.846633 0.148395 0.000001334 -0.000001432 0.000002034 -0.000000267 -0.000001070 0.000000826 -0.000000174 -0.000000136 -0.000003099 0.000001861 -0.000001701 -0.000003944 0.000000916 -0.000002383 -0.000003575 0.000000185 -0.000001778 0.000000077 0.000001030 -0.000001876 -0.000002411 0.000001414 0.000000416 -0.000000063 -0.000001090 -0.000001203 -0.000000686 -0.000008051 -0.000006252 0.000001383 -0.000003692 -0.000000975 0.000001968 0.000002080 -0.000000311 -0.000001120 0.000002152 -0.000000915 -0.000000050 0.000001643 0.000001095 0.000000624 0.000001486 0.000000947 0.000000499 0.000001530 0.000000324 -0.000002649 0.000000703 -0.000002364 -0.000000949 0.000012018 0.000000146 0.000001748 -0.000008922 -0.000004516 -0.000002588 -0.000001633 0.000006682 0.000010813 -0.000004787 -0.000000851 -0.000007598 -0.000000493 0.000000154 -0.000000157 0.000006862 0.000006612 -0.000001365 -0.000002097 0.000001035 -0.000001015 -0.000001405 -0.000000762 0.000002530 -0.000002457 -0.000002049 -0.000002939 -0.000007392 -0.000000488 0.000008812 0.000007108 0.000006947 -0.000003971 0.000006673 -0.000003739 -0.000002516 0.000002129 0.000001336 0.000000611 -0.000000077 0.000001006 0.000000999 -0.000002124 0.000003704 0.000003914 0.000000667 0.000000793 -0.000000488 0.000000281 0.000001200 0.000000786 -0.000000309 0.000000727 0.000001247 0.000000009 0.000001594 0.000001084 -0.000004411 0.000001434 -0.000000310 -0.000002701 -0.000001354 0.000001538 354.11609999999985 AuxInfo=1/0/N:33,32,23,15,21,12,28,1,27,2,30,29,3,18,10,4,19,8,35,11,20,5,9/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHC3C3CC3HC3C3HBrHHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s23;s27;s18s27;s28;s28;s29;s30s32;s32;s30;s33;s29;s21;/rC:1.2439,-.724,.4866;2.6248,-.7027,.3517;2.9579,.636,.1375;1.8198,1.4052,.1544;.7699,.5534,.3616;-.201,.8285,.4055;.5661,-1.5441,.6643;1.8819,2.8319,.0417;.9612,3.6174,.0425;4.3181,1.1218,.0015;5.2982,.3142,-.1432;4.9836,-1.1193,-.277;4.8385,-1.2874,-1.3516;5.8772,-1.6748,.0072;3.7613,-1.671,.49;3.5237,-2.6624,.1019;4.0074,-1.7885,1.5502;4.4487,2.5825,.0278;3.3269,3.3758,-.0918;3.3185,4.7012,-.3016;4.3671,5.478,-.9579;3.8749,6.2694,-1.5229;5.1872,4.6297,-1.9183;5.8887,5.2921,-2.4358;4.5512,4.1892,-2.6943;2.3867,5.1054,-.2627;5.9989,3.5473,-1.2629;6.8957,2.7969,-2.0113;5.8428,3.2774,.1748;7.8423,2.0268,-1.3515;6.926,2.8897,-3.0903;6.8935,2.439,.7947;7.8923,1.9001,.0679;6.8507,2.2948,1.8685;9.1225,1.1207,-2.3494;8.6788,1.3141,.5233;5.6736,4.1701,.7816;5.0132,5.9698,-.2255; Gaussian 16 GINC-EXP-1-44 APOTLURI1 Title Card Required ES64L-G16RevC.01 RM062X 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.11609999999985 AuxInfo=1/0/N:33,32,23,15,21,12,28,1,27,2,30,29,3,18,10,4,19,8,35,11,20,5,9/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHC3C3CC3HC3C3HBrHHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s23;s27;s18s27;s28;s28;s29;s30s32;s32;s30;s33;s29;s21;/rC:1.2439,-.724,.4866;2.6248,-.7027,.3517;2.9579,.636,.1375;1.8198,1.4052,.1544;.7699,.5534,.3616;-.201,.8285,.4055;.5661,-1.5441,.6643;1.8819,2.8319,.0417;.9612,3.6174,.0425;4.3181,1.1218,.0015;5.2982,.3142,-.1432;4.9836,-1.1193,-.277;4.8385,-1.2874,-1.3516;5.8772,-1.6748,.0072;3.7613,-1.671,.49;3.5237,-2.6624,.1019;4.0074,-1.7885,1.5502;4.4487,2.5825,.0278;3.3269,3.3758,-.0918;3.3185,4.7012,-.3016;4.3671,5.478,-.9579;3.8749,6.2694,-1.5229;5.1872,4.6297,-1.9183;5.8887,5.2921,-2.4358;4.5512,4.1892,-2.6943;2.3867,5.1054,-.2627;5.9989,3.5473,-1.2629;6.8957,2.7969,-2.0113;5.8428,3.2774,.1748;7.8423,2.0268,-1.3515;6.926,2.8897,-3.0903;6.8935,2.439,.7947;7.8923,1.9001,.0679;6.8507,2.2948,1.8685;9.1225,1.1207,-2.3494;8.6788,1.3141,.5233;5.6736,4.1701,.7816;5.0132,5.9698,-.2255; Title Card Required 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 35 33 34 36 1.3877 1.3682 1.0787 1.3961 1.4994 1.3737 1.4508 1.3678 1.4325 1.01 1.2103 1.5497 1.2782 1.4668 1.4737 1.0973 1.0899 1.5449 1.0909 1.0948 1.3791 1.5646 1.342 1.4606 1.0164 1.0899 1.5213 1.0935 1.0949 1.0958 1.5033 1.3884 1.471 1.3873 1.0834 1.4803 1.0926 1.4259 1.8589 1.3477 1.0843 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 23 23 28 27 27 30 18 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 29 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 28 29 29 30 31 31 27 32 37 32 37 37 33 35 35 33 34 34 32 36 36 108.7575 130.7669 120.4753 105.4875 137.3414 116.909 109.7184 123.9956 126.1887 106.8055 121.3842 131.7141 109.226 125.6853 125.0863 127.8347 113.3737 118.7915 121.2022 114.5321 124.2609 117.4612 105.4391 107.286 118.1104 106.6009 109.077 109.7041 108.8638 112.8928 109.2067 108.6824 109.9581 107.2088 119.9257 121.5519 118.5194 123.3066 110.7482 125.9264 126.2282 113.1061 117.6383 107.1544 111.9697 111.2459 108.7282 106.7037 110.7977 107.845 111.0003 114.6661 106.2802 107.1999 109.43 120.1928 120.0563 119.7507 118.9728 120.5753 120.1432 94.8313 114.8478 106.0821 115.9687 114.1658 109.882 123.1407 119.0229 117.8346 121.7809 117.5185 120.6755 118.3813 119.5252 121.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 29 29 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 24 24 25 25 23 23 29 29 23 23 23 28 28 28 27 27 31 31 18 18 27 27 37 37 28 28 35 35 29 29 34 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 29 29 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 29 19 29 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 32 37 27 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 28 29 28 29 28 29 30 31 30 31 18 32 37 18 32 37 33 35 33 35 33 34 33 34 33 34 32 36 32 36 30 36 30 36 -0.1635 173.4341 -179.9199 -6.3223 -0.2958 179.1565 179.4902 -1.0576 0.5657 177.1701 -174.5734 2.031 160.1986 39.42 -79.7356 -26.7228 -147.5014 93.3429 -0.7486 176.0785 -177.2603 -0.4332 11.389 -169.3699 -172.5725 6.6687 0.6395 -178.8168 -175.7313 4.8124 179.9738 -0.1469 -4.0965 175.7828 -6.4704 175.0235 173.4208 -5.0853 4.873 -174.2917 -12.7206 167.9177 166.4941 -12.8677 88.8973 -157.7515 -33.2401 43.0105 166.3422 -76.5892 -77.2607 46.071 163.1397 166.3185 -70.3498 46.7188 13.3028 -168.4225 -167.3162 10.9585 98.8461 -22.7153 -144.2857 -80.5243 157.9142 36.3438 -155.294 4.3936 26.2478 -174.0646 144.412 25.2773 -99.3083 -14.4621 -133.5969 101.8175 175.0149 58.9724 -65.6653 56.8121 -59.2303 176.132 -60.1509 -176.1933 59.169 -173.2427 6.9069 -53.5629 126.5868 61.2952 -118.5551 165.438 -8.1906 -14.7112 171.6602 73.5322 -165.7884 -36.5051 -106.3188 14.3606 143.6439 3.9692 -175.5332 177.626 -1.8764 105.8587 -75.9514 -3.3362 174.8537 -134.6632 43.5267 7.0971 -177.681 -173.3949 1.827 -6.9341 177.9642 174.9324 -0.1693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00731 0.00320 0.00400 0.00420 0.00562 0.00611 0.00708 0.00784 0.00980 0.01018 0.01148 0.01424 0.01555 0.01681 0.01802 0.01828 0.01862 0.01973 0.02027 0.02099 0.02170 0.02962 0.03288 0.03473 0.03691 0.03832 0.04108 0.04276 0.04415 0.04519 0.04627 0.04953 0.04982 0.05504 0.05743 0.06432 0.07093 0.07273 0.08250 0.08818 0.08888 0.10152 0.10210 0.10468 0.10997 0.11013 0.11168 0.11598 0.11716 0.12245 0.12861 0.14177 0.15135 0.16042 0.16400 0.16740 0.17275 0.17722 0.18852 0.19730 0.20405 0.20992 0.21065 0.21456 0.22932 0.23642 0.24552 0.25040 0.26137 0.26839 0.27109 0.28045 0.29088 0.30517 0.30833 0.31059 0.32739 0.33120 0.33432 0.33579 0.33917 0.34077 0.34257 0.34450 0.34735 0.34972 0.35079 0.35418 0.36135 0.36509 0.36554 0.37041 0.37097 0.37218 0.37932 0.38862 0.41624 0.41829 0.44705 0.45118 0.46203 0.47314 0.47786 0.51791 0.53839 0.56050 0.65965 0.86678 D106 D107 D98 A62 D96 1 -0.35651 -0.32530 0.27965 -0.27189 0.22707 D110 D101 D87 D89 D111 Angle between quadratic step and forces= 74.97 degrees. 1 2 0.00012254 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.62230 2.58560 2.03854 2.63816 2.83352 2.59593 2.74153 2.58472 2.70702 1.90865 2.28710 2.92852 2.41537 2.77189 2.78496 2.07356 2.05953 2.91944 2.06151 2.06883 2.60604 2.95674 2.53604 2.76016 1.92080 2.05961 2.87484 2.06645 2.06900 2.07070 2.84090 2.62368 2.77987 2.62158 2.04726 2.79736 2.06469 2.69458 3.51290 2.54675 2.04908 2.04346 1.89818 2.28231 2.10269 1.84110 2.39706 2.04045 1.91495 2.16413 2.20241 1.86411 2.11855 2.29885 1.90635 2.19362 2.18317 2.23114 1.97874 2.07330 2.11538 1.99896 2.16876 2.05008 1.84026 1.87249 2.06141 1.86054 1.90375 1.91470 1.90003 1.97035 1.90602 1.89687 1.91913 1.87115 2.09310 2.12148 2.06855 2.15211 1.93292 2.19783 2.20310 1.97407 2.05318 1.87020 1.95424 1.94161 1.89767 1.86233 1.93378 1.88225 1.93732 2.00130 1.85494 1.87099 1.90991 2.09776 2.09538 2.09004 2.07647 2.10444 2.09689 1.65512 2.00447 1.85148 2.02404 1.99257 1.91780 2.14921 2.07734 2.05660 2.12548 2.05109 2.10618 2.06614 2.08611 2.12780 -0.00285 3.02700 -3.14020 -0.11034 -0.00516 3.12687 3.13269 -0.01846 0.00987 3.09220 -3.04688 0.03545 2.79599 0.68801 -1.39165 -0.46640 -2.57439 1.62914 -0.01307 3.07315 -3.09378 -0.00756 0.19877 -2.95606 -3.01196 0.11639 0.01116 -3.12094 -3.06709 0.08399 3.14114 -0.00256 -0.07150 3.06799 -0.11293 3.05474 3.02676 -0.08875 0.08505 -3.04196 -0.22202 2.93072 2.90587 -0.22458 1.55155 -2.75328 -0.58015 0.75067 2.90322 -1.33673 -1.34845 0.80409 2.84732 2.90280 -1.22784 0.81540 0.23218 -2.93953 -2.92022 0.19126 1.72519 -0.39646 -2.51826 -1.40541 2.75612 0.63432 -2.71039 0.07668 0.45811 -3.03800 2.52047 0.44117 -1.73326 -0.25241 -2.33171 1.77705 3.05459 1.02926 -1.14608 0.99156 -1.03376 3.07408 -1.04983 -3.07515 1.03269 -3.02366 0.12055 -0.93485 2.20936 1.06980 -2.06918 2.88744 -0.14295 -0.25676 2.99604 1.28338 -2.89355 -0.63713 -1.85561 0.25064 2.50706 0.06928 -3.06363 3.10016 -0.03275 1.84758 -1.32560 -0.05823 3.05177 -2.35032 0.75968 0.12387 -3.10112 -3.02631 0.03189 -0.12102 3.10606 3.05315 -0.00296 -0.00000 -0.00000 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 0.00001 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 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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-0.00024 -0.00017 -0.00021 -0.00022 -0.00005 -0.00012 0.00006 -0.00001 0.00002 0.00005 -0.00002 -0.00009 -0.00006 -0.00014 0.00021 -0.00014 0.00027 -0.00008 -0.00025 -0.00028 -0.00025 0.00011 0.00008 0.00011 0.00005 0.00004 0.00011 0.00002 0.00001 0.00007 0.00000 -0.00001 0.00006 0.00002 -0.00001 0.00007 0.00004 0.00008 0.00005 0.00011 -0.00004 0.00014 -0.00000 0.00007 0.00006 0.00017 0.00004 0.00002 0.00014 -0.00018 -0.00019 -0.00004 -0.00005 -0.00027 -0.00022 -0.00016 -0.00012 -0.00025 -0.00020 0.00005 0.00010 0.00006 0.00011 0.00013 0.00008 0.00008 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00008 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00003 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00011 0.00004 -0.00004 0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00009 0.00002 0.00012 -0.00001 -0.00009 -0.00002 -0.00010 0.00014 0.00019 0.00020 0.00017 0.00021 0.00023 0.00000 -0.00008 0.00008 -0.00000 -0.00001 0.00003 -0.00010 -0.00007 0.00001 -0.00009 0.00010 0.00000 0.00004 0.00004 -0.00006 -0.00006 -0.00002 0.00004 -0.00002 0.00004 0.00003 -0.00001 0.00009 -0.00002 0.00013 0.00002 0.00008 0.00006 0.00006 -0.00017 -0.00021 -0.00022 -0.00018 -0.00023 -0.00024 -0.00017 -0.00021 -0.00022 -0.00005 -0.00012 0.00006 -0.00001 0.00002 0.00005 -0.00002 -0.00009 -0.00006 -0.00014 0.00021 -0.00014 0.00027 -0.00008 -0.00025 -0.00028 -0.00025 0.00011 0.00008 0.00011 0.00005 0.00004 0.00011 0.00002 0.00001 0.00007 0.00000 -0.00001 0.00006 0.00002 -0.00001 0.00007 0.00004 0.00008 0.00005 0.00011 -0.00004 0.00014 -0.00000 0.00007 0.00006 0.00017 0.00004 0.00002 0.00014 -0.00018 -0.00019 -0.00004 -0.00005 -0.00027 -0.00022 -0.00016 -0.00012 -0.00025 -0.00020 0.00005 0.00010 0.00006 0.00011 0.00013 0.00008 0.00008 0.00003 2.62230 2.58559 2.03854 2.63817 2.83352 2.59593 2.74153 2.58472 2.70701 1.90865 2.28710 2.92851 2.41536 2.77193 2.78495 2.07355 2.05953 2.91945 2.06151 2.06883 2.60607 2.95677 2.53605 2.76019 1.92080 2.05961 2.87483 2.06645 2.06900 2.07069 2.84091 2.62371 2.77986 2.62156 2.04726 2.79735 2.06469 2.69460 3.51290 2.54675 2.04907 2.04346 1.89818 2.28231 2.10269 1.84111 2.39703 2.04048 1.91494 2.16413 2.20241 1.86411 2.11856 2.29883 1.90635 2.19362 2.18317 2.23114 1.97875 2.07330 2.11537 1.99897 2.16876 2.05011 1.84026 1.87248 2.06144 1.86053 1.90375 1.91469 1.90006 1.97032 1.90604 1.89684 1.91915 1.87114 2.09308 2.12156 2.06849 2.15212 1.93291 2.19782 2.20308 1.97403 2.05314 1.87021 1.95425 1.94157 1.89768 1.86234 1.93378 1.88228 1.93730 2.00129 1.85495 1.87103 1.90988 2.09772 2.09542 2.09004 2.07647 2.10443 2.09691 1.65501 2.00451 1.85144 2.02405 1.99258 1.91787 2.14920 2.07735 2.05660 2.12546 2.05110 2.10618 2.06616 2.08610 2.12779 -0.00284 3.02704 -3.14022 -0.11034 -0.00517 3.12696 3.13271 -0.01834 0.00986 3.09211 -3.04691 0.03534 2.79614 0.68819 -1.39145 -0.46623 -2.57417 1.62937 -0.01306 3.07307 -3.09369 -0.00756 0.19877 -2.95604 -3.01206 0.11632 0.01117 -3.12103 -3.06699 0.08399 3.14118 -0.00252 -0.07156 3.06793 -0.11295 3.05477 3.02675 -0.08872 0.08508 -3.04198 -0.22192 2.93070 2.90600 -0.22457 1.55163 -2.75322 -0.58009 0.75051 2.90301 -1.33696 -1.34864 0.80386 2.84709 2.90263 -1.22805 0.81517 0.23212 -2.93965 -2.92016 0.19125 1.72521 -0.39641 -2.51828 -1.40551 2.75606 0.63418 -2.71018 0.07654 0.45838 -3.03808 2.52021 0.44089 -1.73351 -0.25230 -2.33163 1.77716 3.05464 1.02930 -1.14597 0.99158 -1.03376 3.07416 -1.04983 -3.07517 1.03275 -3.02364 0.12054 -0.93478 2.20939 1.06989 -2.06913 2.88755 -0.14299 -0.25662 2.99603 1.28345 -2.89350 -0.63696 -1.85557 0.25066 2.50720 0.06909 -3.06382 3.10012 -0.03280 1.84731 -1.32583 -0.05839 3.05166 -2.35057 0.75948 0.12392 -3.10102 -3.02626 0.03199 -0.12090 3.10614 3.05323 -0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000594 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.619149e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 35 33 34 36 1.3877 1.3682 1.0787 1.3961 1.4994 1.3737 1.4508 1.3678 1.4325 1.01 1.2103 1.5497 1.2782 1.4668 1.4737 1.0973 1.0899 1.5449 1.0909 1.0948 1.3791 1.5646 1.342 1.4606 1.0164 1.0899 1.5213 1.0935 1.0949 1.0958 1.5033 1.3884 1.471 1.3873 1.0834 1.4803 1.0926 1.4259 1.8589 1.3477 1.0843 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 23 23 28 27 27 30 18 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 29 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 28 29 29 30 31 31 27 32 37 32 37 37 33 35 35 33 34 34 32 36 36 108.7575 130.7669 120.4753 105.4875 137.3414 116.909 109.7184 123.9956 126.1887 106.8055 121.3842 131.7141 109.226 125.6853 125.0863 127.8347 113.3737 118.7915 121.2022 114.5321 124.2609 117.4612 105.4391 107.286 118.1104 106.6009 109.077 109.7041 108.8638 112.8928 109.2067 108.6824 109.9581 107.2088 119.9257 121.5519 118.5194 123.3066 110.7482 125.9264 126.2282 113.1061 117.6383 107.1544 111.9697 111.2459 108.7282 106.7037 110.7977 107.845 111.0003 114.6661 106.2802 107.1999 109.43 120.1928 120.0563 119.7507 118.9728 120.5753 120.1432 94.8313 114.8478 106.0821 115.9687 114.1658 109.882 123.1407 119.0229 117.8346 121.7809 117.5185 120.6755 118.3813 119.5252 121.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 29 29 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 24 24 25 25 23 23 29 29 23 23 23 28 28 28 27 27 31 31 18 18 27 27 37 37 28 28 35 35 29 29 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 29 29 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 29 19 29 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 32 37 27 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 28 29 28 29 28 29 30 31 30 31 18 32 37 18 32 37 33 35 33 35 33 34 33 34 33 34 32 36 32 36 30 36 30 -0.1635 173.4341 -179.9199 -6.3223 -0.2958 179.1565 179.4902 -1.0576 0.5657 177.1701 -174.5734 2.031 160.1986 39.42 -79.7356 -26.7228 -147.5014 93.3429 -0.7486 176.0785 -177.2603 -0.4332 11.389 -169.3699 -172.5725 6.6687 0.6395 -178.8168 -175.7313 4.8124 179.9738 -0.1469 -4.0965 175.7828 -6.4704 175.0235 173.4208 -5.0853 4.873 -174.2917 -12.7206 167.9177 166.4941 -12.8677 88.8973 -157.7515 -33.2401 43.0105 166.3422 -76.5892 -77.2607 46.071 163.1397 166.3185 -70.3498 46.7188 13.3028 -168.4225 -167.3162 10.9585 98.8461 -22.7153 -144.2857 -80.5243 157.9142 36.3438 -155.294 4.3936 26.2478 -174.0646 144.412 25.2773 -99.3083 -14.4621 -133.5969 101.8175 175.0149 58.9724 -65.6653 56.8121 -59.2303 176.132 -60.1509 -176.1933 59.169 -173.2427 6.9069 -53.5629 126.5868 61.2952 -118.5551 165.438 -8.1906 -14.7112 171.6602 73.5322 -165.7884 -36.5051 -106.3188 14.3606 143.6439 3.9692 -175.5332 177.626 -1.8764 105.8587 -75.9514 -3.3362 174.8537 -134.6632 43.5267 7.0971 -177.681 -173.3949 1.827 -6.9341 177.9642 174.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 38 38 38 1.00e+00 60 F 0.000000 1.387662 0.000000 2.215668 1.396056 0.000000 2.230560 2.264981 1.373705 0.000000 1.368238 2.240257 2.200990 1.367776 0.000000 2.122374 3.214433 3.176016 2.116392 1.010016 0.000000 1.078748 2.245941 3.278929 3.245060 2.129063 2.506955 0.000000 3.639947 3.625093 2.447180 1.432494 2.555462 2.912760 4.611800 0.000000 4.373194 4.639675 3.589488 2.375646 3.086497 3.043062 5.213858 1.210279 0.000000 3.618405 2.513663 1.450753 2.518960 3.611456 4.546553 4.650182 2.976772 4.183157 0.000000 4.232283 2.902800 2.379000 3.657610 4.562680 5.550376 5.147732 4.247819 5.454845 1.278158 0.000000 3.837337 2.476483 2.712332 4.070497 4.578392 5.580321 4.536708 5.033307 6.222428 2.354333 1.473735 0.000000 4.076516 2.853748 3.074744 4.316355 4.783076 5.741186 4.731163 5.258502 6.405853 2.811774 2.058374 1.097278 0.000000 4.754066 3.411963 3.725495 5.096103 5.583468 6.585518 5.353202 6.022769 7.223286 3.201819 2.077063 1.089856 1.753606 0.000000 2.689655 1.499436 2.468204 3.653063 3.730038 4.685547 3.202529 4.899893 6.000670 2.889295 2.589233 1.544903 2.167683 2.170227 0.000000 3.017124 2.170488 3.346843 4.410394 4.241775 5.113899 3.211602 5.734704 6.782813 3.868018 3.474178 2.157893 2.394219 2.554083 1.090905 0.000000 3.146659 2.127654 2.995971 4.115072 4.168834 5.086230 3.561931 5.304876 6.385682 3.311339 2.992616 2.177124 3.059824 2.426922 1.094778 1.759344 0.000000 4.627522 3.771468 2.454254 2.883217 4.214509 4.983778 5.701670 2.578854 3.637793 1.466823 2.428205 3.752687 4.126917 4.490682 4.333406 5.326444 4.649610 0.000000 4.634789 4.162132 2.773967 2.493002 3.835298 4.379664 5.692033 1.549709 2.381810 2.464074 3.641656 4.794227 5.061396 5.658803 5.098694 6.044524 5.461610 1.379058 0.000000 5.861592 5.487301 4.104731 3.649379 4.913223 5.280582 6.893013 2.382463 2.617262 3.728760 4.815605 6.054072 6.267152 6.877224 6.436442 7.377591 6.783885 2.423755 1.342012 0.000000 7.092574 6.553691 5.160422 4.930817 6.239524 6.659022 8.147928 3.765195 4.007767 4.460859 5.309875 6.660892 6.793230 7.373888 7.319187 8.252322 7.695588 3.059690 2.500264 1.460615 0.000000 7.737445 7.327174 5.944170 5.540532 6.772385 7.066444 8.762652 4.270437 4.239496 5.386907 6.276443 7.574616 7.619997 8.334363 8.192356 9.085266 8.625121 4.040677 3.274422 2.064061 1.089901 0.000000 7.070678 6.336626 5.014505 5.102176 6.428530 6.991445 8.132672 4.242412 4.767379 4.092233 4.667582 5.982142 5.954439 6.628021 6.894283 7.747512 7.390272 2.919474 2.892914 2.471912 1.521301 2.137050 0.000000 8.142942 7.372962 6.073748 6.194557 7.515474 8.067200 9.201895 5.314557 5.764226 5.079252 5.512135 6.825349 6.750471 7.382857 7.846669 8.678039 8.340450 3.935040 3.966029 3.392538 2.129302 2.417371 1.094867 0.000000 6.722758 6.076151 4.814828 4.829692 6.070873 6.594357 7.748058 4.056221 4.550281 4.090311 4.699050 5.848926 5.646127 6.591107 6.716008 7.471245 7.351512 3.162503 2.988929 2.739804 2.170222 2.481319 1.095765 1.752735 0.000000 5.987372 5.845316 4.523428 3.766509 4.870725 5.043179 6.956276 2.348642 2.083064 4.435003 5.607695 6.744686 6.932918 7.630683 6.955210 7.859053 7.310219 3.271199 1.976050 1.016442 2.131656 2.271120 3.287811 4.125646 3.381894 0.000000 6.626798 5.661602 4.436705 4.905288 6.240569 6.972313 7.691058 4.377566 5.204531 3.210440 3.492458 4.876453 4.972846 5.375747 5.942194 6.822800 6.352235 2.236017 2.922389 3.072431 2.546227 3.462495 1.503339 2.105279 2.134642 4.059042 0.000000 7.111919 6.005982 4.979305 5.691388 6.941890 7.751015 8.128237 5.417961 6.333241 3.674465 3.493625 4.690461 4.620517 5.010821 6.003576 6.755829 6.484866 3.192498 4.093435 4.398393 3.833002 4.628425 2.507395 2.724039 2.810966 5.358923 1.388390 0.000000 6.103952 5.121317 3.911666 4.437340 5.761033 6.525118 7.164559 3.988066 4.895202 2.646040 3.029541 4.502599 4.916948 4.955210 5.377599 6.376976 5.560991 1.564639 2.531864 2.937020 2.881508 3.963183 2.576673 3.297873 3.275801 3.934125 1.471045 2.473575 0.000000 7.381380 6.129726 5.292384 6.238971 7.424630 8.319697 8.352199 6.173792 7.198841 3.881994 3.296245 4.384572 4.472922 4.405677 5.806825 6.538537 6.138700 3.705174 4.878083 5.359076 4.913557 5.811186 3.761167 3.956616 4.160583 6.358234 2.391263 1.387279 2.809220 0.000000 7.624938 6.576732 5.589635 6.229373 7.434511 8.201394 8.614252 5.937656 6.776660 4.414312 4.238870 5.268724 4.982910 5.615126 6.605572 7.252104 7.206873 3.994261 4.709683 4.906358 4.218345 4.815446 2.724876 2.697416 2.735905 5.788786 2.152097 1.083366 3.461835 2.146545 0.000000 6.482023 5.318588 4.378513 5.217337 6.421926 7.285314 7.477835 5.083012 6.094785 2.999431 2.817598 4.178175 4.766065 4.310015 5.176363 6.153035 5.174163 2.566301 3.792589 4.370363 4.323191 5.399602 3.882144 4.425620 4.552189 5.342179 2.502460 2.828771 1.480299 2.382511 3.911187 0.000000 7.159720 5.882236 5.094196 6.093191 7.254518 8.170822 8.117350 6.082207 7.140704 3.658512 3.047680 4.206599 4.636847 4.104154 5.476777 6.316824 5.558352 3.510819 4.800589 5.376083 5.126484 6.145032 4.325906 4.667856 4.902279 6.379238 2.840648 2.473993 2.471626 1.425910 3.447778 1.347684 0.000000 6.515999 5.398427 4.571841 5.388791 6.502234 7.349534 7.462134 5.321107 6.306311 3.357904 3.221754 4.443541 5.220173 4.491104 5.212642 6.226062 4.985871 3.039875 4.174696 4.793397 4.928469 6.012911 4.749632 5.332600 5.449364 5.689340 3.478516 3.912491 2.202339 3.379919 4.994962 1.084324 2.117328 0.000000 8.574319 7.269208 6.665037 7.725253 8.799901 9.726373 9.455020 7.814855 8.863523 5.348770 4.488093 5.142265 5.014742 4.888887 6.678201 7.188114 7.059448 5.443623 6.615994 7.120387 6.598204 7.397961 5.290184 5.278808 5.516453 8.099585 4.101957 2.807590 4.666848 1.858947 2.915963 4.073305 2.822096 4.932630 0.000000 7.709252 6.383352 5.773858 6.869486 7.947048 8.893789 8.602652 6.980904 8.068311 4.395986 3.587757 4.496202 5.003051 4.129041 5.752666 6.524234 5.701131 4.443928 5.768130 6.394188 6.174366 7.198588 5.398690 5.689057 5.971226 7.387965 3.919108 3.435435 3.466851 2.173079 4.314214 2.127530 1.081354 2.472573 2.913147 0.000000 6.607608 5.763960 4.503254 4.784277 6.107583 6.768842 7.665002 4.088363 4.801883 3.426069 3.982914 5.438205 5.918817 5.899492 6.153007 7.194952 6.234725 2.142184 2.626878 2.646090 2.538423 3.599103 2.781602 3.414238 3.652681 3.573362 2.161865 3.343642 1.092585 3.721216 4.266127 2.117805 3.253468 2.466503 5.567521 4.153890 0.000000 7.714954 7.110480 5.727542 5.583642 6.905562 7.349649 8.776502 4.440974 4.692943 4.902827 5.663303 7.089309 7.346140 7.696786 7.775599 8.765901 8.022223 3.443276 3.096800 2.118194 1.093519 1.751794 2.165988 2.472061 3.078776 2.765301 2.813555 4.098821 2.845555 4.981882 4.620921 4.128316 4.993788 4.611610 6.701576 5.972676 2.165494 0.000000 0.3622373 0.1531936 0.1160530 1 -3508.17065642 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 3.09D+02 9.32D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 4.38D+01 9.60D-01. 114 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 1.19D+00 1.57D-01. 114 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 1.86D-02 1.26D-02. 114 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.86D-04 9.66D-04. 114 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 1.08D-06 7.00D-05. 108 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 4.80D-09 5.02D-06. 28 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 1.81D-11 2.73D-07. 3 vectors produced by pass 8 Test12= 4.87D-14 1.00D-09 XBig12= 7.16D-14 1.73D-08. 1 vectors produced by pass 9 Test12= 4.87D-14 1.00D-09 XBig12= 3.04D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 824 with 117 vectors. Isotropic polarizability for W= 0.000000 260.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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24.08692 24.13800 24.16223 35.61120 35.63973 35.70465 48.31841 50.05125 290.69556 290.79594 290.895671020 .89822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C N H H C O C N C H H C H H C C N C H C H H H C C C C H C C H Br H H H -0.189853 0.787575 0.854855 -0.327330 -0.130009 0.362796 0.174704 -1.044549 -0.249225 -0.702099 0.192310 -0.244447 0.215422 0.197357 -0.833583 0.214997 0.231553 0.224783 0.312775 -0.220859 -0.358875 0.225671 -0.473406 0.250417 0.259406 0.355694 -0.082915 -0.136120 0.227008 0.709646 0.205389 -0.466146 -0.500331 0.208056 0.086895 0.208082 0.244576 0.209779 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 32 33 35 C C C C N C O C N C C C C N C C C C C C C C Br -0.015149 0.787575 0.854855 -0.327330 0.232787 -1.044549 -0.249225 -0.702099 0.192310 0.168332 -0.387033 0.224783 0.312775 0.134836 0.076575 0.036417 -0.082915 0.069268 0.471584 0.709646 -0.258090 -0.292249 0.086895 1.00000 331.214 -34.605 277.202 -45.812 -12.348 173.914 411.414 -81.040 366.977 -44.123 -4.854 251.365 -90.7745 -4.6595 -3.0913 0.0037 0.0067 0.0080 4.9863 38.4797 50.9923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -90.7724 38.4739 50.9847 70.6562 107.2183 135.5684 148.5864 164.9354 178.1697 189.8100 229.8791 249.1661 295.7623 301.1311 312.4305 333.5686 342.3738 373.7686 390.9755 411.3101 420.9394 467.9413 485.8865 521.2396 528.9658 547.3072 563.5801 590.4398 602.1595 619.0194 630.0725 646.6505 657.2361 689.7476 690.5175 740.8495 746.0888 779.6225 794.5291 808.9491 817.2078 856.1002 865.6008 889.6017 915.5010 933.0142 945.1850 948.2898 981.9990 1013.3067 1019.1442 1049.0243 1053.0046 1070.1645 1080.7686 1089.7393 1092.5393 1112.9344 1134.3812 1154.3308 1196.0075 1203.4655 1211.0634 1227.8799 1232.9267 1252.3334 1283.0909 1297.0184 1314.9450 1316.9749 1350.6838 1359.8240 1371.3226 1379.7812 1401.0597 1416.8642 1427.3393 1442.3961 1448.3510 1478.6456 1484.8014 1496.1220 1500.8388 1517.3362 1527.6340 1529.6520 1569.4112 1597.8476 1619.9686 1652.7565 1669.7179 1720.1403 1812.9647 3042.6968 3059.1504 3066.0409 3071.6941 3097.9635 3103.2004 3128.4753 3132.7388 3139.5146 3217.1667 3220.7267 3247.7242 3282.6123 3547.5174 3664.6898 5.5815 5.9272 8.0943 5.2466 7.1132 4.3747 3.9386 4.9285 4.6994 4.5767 3.8783 4.9467 3.1209 4.3172 2.2249 7.0784 4.4282 4.6059 6.0446 6.5006 4.4714 4.1894 4.0465 4.4646 6.6860 3.8627 3.4619 2.4927 2.4553 3.8376 3.6232 3.2672 3.5000 1.8837 2.0501 4.7024 3.4082 10.3310 2.4900 4.4057 2.1955 2.2046 1.5433 1.5898 2.9287 2.5497 3.5097 2.5415 4.9166 1.3835 2.6484 2.3123 2.5960 3.1371 2.7045 2.5830 1.9736 1.6950 2.3134 2.0649 2.1690 1.2461 1.2719 1.5674 1.3804 1.3743 1.3888 1.5763 1.2850 2.0348 2.6778 1.6477 1.5944 1.4360 1.5602 3.2949 2.9860 1.3293 1.5796 1.4416 1.4478 1.7300 3.0111 5.8616 1.6542 2.0184 1.9730 6.1702 6.0284 8.1701 6.2189 10.0988 11.7763 1.0721 1.0641 1.0661 1.0710 1.0859 1.0934 1.0941 1.0972 1.0986 1.0913 1.0933 1.0976 1.0989 1.0764 1.0822 0.0271 0.0052 0.0124 0.0154 0.0482 0.0474 0.0512 0.0790 0.0879 0.0971 0.1208 0.1809 0.1608 0.2307 0.1280 0.4640 0.3058 0.3791 0.5444 0.6480 0.4668 0.5405 0.5629 0.7147 1.1022 0.6817 0.6478 0.5120 0.5245 0.8664 0.8475 0.8049 0.8907 0.5280 0.5759 1.5207 1.1178 3.6997 0.9261 1.6987 0.8639 0.9520 0.6813 0.7413 1.4462 1.3077 1.8474 1.3466 2.7934 0.8370 1.6207 1.4992 1.6959 2.1168 1.8612 1.8073 1.3880 1.2369 1.7540 1.6211 1.8280 1.0633 1.0991 1.3923 1.2363 1.2700 1.3471 1.5624 1.3091 2.0793 2.8783 1.7951 1.7665 1.6107 1.8045 3.8972 3.5843 1.6295 1.9523 1.8571 1.8806 2.2815 3.9962 7.9512 2.2745 2.7825 2.8632 9.2816 9.3210 13.1491 10.2154 17.6054 22.8054 5.8479 5.8673 5.9050 5.9537 6.1406 6.2038 6.3089 6.3443 6.3800 6.6547 6.6818 6.8211 6.9765 7.9815 8.5635 88.9379 0.4932 15.8374 6.1534 3.0435 1.1992 0.2155 3.7262 3.4979 1.3086 13.4048 25.3799 2.6059 9.6660 3.0029 15.4717 47.2554 5.2931 2.9910 3.0677 2.5002 23.8360 11.2633 59.7766 20.1585 5.6783 20.6389 28.2422 50.5028 10.9575 8.6354 24.1499 24.5045 44.1958 27.3185 12.9808 1.9659 1.3426 0.8151 4.1818 31.8835 9.5900 6.6214 20.8816 2.2910 17.9382 7.6662 6.7822 4.9904 26.9063 13.0213 31.7930 20.3202 30.1363 17.4851 145.6339 11.0089 21.8276 112.3507 18.8010 8.9713 20.6046 2.6645 11.4732 12.0381 24.3134 6.1680 8.3970 42.5540 59.2664 63.1711 46.2981 14.4186 0.5641 105.4459 89.0639 36.7883 82.4641 49.7490 16.2495 51.4828 67.0963 389.1775 14.0628 0.7281 11.4877 90.0530 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