Gaussian 16 GINC-IRENE4245 PENASFRA cyclo_dibenzofuran AS64L-G16RevC.02 23-May-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 269.02039999999994 0 1 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:-1.2097,.7901,-.4588;-.694,2.0676,-.2011;-.2545,-.0125,-1.0276;.7693,1.9057,-.3342;.9071,.5608,-.6802;1.9127,2.5436,.1461;1.9335,-.2526,-.2554;3.0599,1.7781,.368;1.8987,3.589,.4309;3.0659,.3811,.2445;3.9479,2.2646,.754;3.9178,-.1837,.6028;-1.5374,2.9627,.4524;-1.2261,3.975,.6836;-2.7663,2.4764,.9005;-3.435,3.1493,1.4266;-3.1001,1.1167,.8189;-2.2882,.1835,.154;-3.9794,.7789,1.3567;1.5459,-1.6529,-.1298;1.6091,-2.3811,-1.416;2.6368,-2.4006,-1.7875;1.2562,-3.4,-1.2588;.9588,-1.8878,-2.1358;2.2567,-2.3718,.9385;1.776,-3.3421,1.0678;3.3096,-2.5226,.687;2.174,-1.8061,1.8659;.251,-1.6492,.2509;-.7375,-1.6442,.5992;-2.1795,-1.4363,.3059;-2.9239,-2.1286,1.5528;-2.7409,-1.5636,2.4428;-2.4313,-2.3538,-.991;-1.8763,-1.9737,-1.8231;-3.9456,-2.2836,-1.2873;-4.1867,-1.2446,-1.5464;-4.1922,-2.8855,-2.1726;-4.4437,-2.1507,1.2489;-4.8191,-1.1232,1.3092;-4.9738,-2.7067,2.0345;-4.8477,-2.7234,-.1227;-4.8696,-3.8141,-.0753;-5.8793,-2.4224,-.3387;-2.1433,-3.3641,-.7877;-2.5654,-3.1289,1.6786; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_dibenzofuran.log nprocshared=128 mem=30GB chk=cyclo_dibenzofuran.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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=1,96=20/1 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=1,96=20/1 99/9=1/99 cyclo_dibenzofuran Add virtual bond connecting atoms H30 and H29 Dist= 1.98D+00. Add virtual bond connecting atoms H29 and N20 Dist= 2.55D+00. Add virtual bond connecting atoms H30 and B31 Dist= 2.81D+00. The following ModRedundant input section has been read: B 30 31 F B 29 30 F B 20 29 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 29 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 30 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.4016 1.3711 1.3807 1.4782 1.3927 1.3412 1.3955 1.3946 1.3768 1.3969 1.0836 1.3906 1.4584 1.4025 1.0836 1.0832 1.0839 1.3956 1.0848 1.4025 1.4043 1.0847 1.6306 1.4794 1.4708 1.3498 1.0929 1.0897 1.0883 1.0906 1.093 1.0895 1.048 1.4861 1.6088 1.6085 1.07 1.55 1.07 1.07 1.5446 1.07 1.0976 1.0986 1.5373 1.0956 1.0988 1.5403 1.0919 1.0961 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|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 29 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 31 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 110.6964 127.3151 118.1056 104.3543 116.698 135.4041 104.2252 103.0377 136.9266 116.4407 112.9965 118.2319 124.5058 118.5113 121.4136 119.8403 116.6592 113.3111 128.5406 122.3699 118.9201 118.362 118.8271 121.4478 119.5815 121.7636 117.3823 120.6517 118.8391 121.9229 118.877 122.2889 117.7782 119.7681 111.7029 115.1948 130.8845 112.7282 113.7929 106.0585 111.7324 106.714 105.0768 110.1483 108.7173 109.0493 109.6845 110.1995 109.0106 107.9427 111.4623 109.1345 109.217 109.1191 109.9149 148.2317 102.8295 117.9593 118.7565 103.6388 103.3714 107.8805 109.7755 107.9303 109.7755 109.7755 109.7825 109.7755 110.0717 106.3912 110.0717 110.0717 110.0991 110.0717 107.6742 110.4669 114.642 106.2079 108.7123 108.7858 108.1718 109.8755 115.9137 105.6634 107.9321 108.7812 114.4738 109.3001 108.9283 109.7563 108.672 105.3044 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|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 A93 A94 20 20 29 29 30 30 2 2 -1 -2 180.4681 estimate D2E/DX2|estimate D2E/DX2 183.0545 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 7 21 25 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 31 31 31 18 32 34 33 39 46 33 39 46 33 39 46 35 36 45 35 36 45 35 36 45 40 41 42 40 41 42 40 41 42 37 38 42 37 38 42 37 38 42 39 43 44 39 43 44 39 43 44 36 43 44 36 43 44 36 43 44 -14.1715 -176.2416 142.9257 -19.1444 21.6455 -137.8128 17.6484 -147.3201 173.2725 8.304 1.2268 -155.2547 158.1648 1.6832 -179.3798 5.76 25.7573 -149.1029 -21.2325 136.6413 12.548 -143.7057 174.8284 18.5747 148.192 -26.2302 -6.0752 179.5026 -172.6833 -5.395 -17.5644 149.724 -6.0555 -179.1679 168.4569 -4.6555 4.1809 179.8066 -160.8463 14.7795 83.322 -148.1115 -33.1042 -111.2395 17.327 132.3343 7.1326 -168.5765 -179.7182 4.5726 179.0302 6.0079 4.1098 -168.9125 -7.0849 168.2346 179.8954 -4.7851 -4.006 157.9102 -179.2352 -17.3189 37.1412 150.3871 -76.1575 -124.2729 -11.027 122.4284 62.8525 -176.939 -58.1981 -66.778 53.4304 172.1713 178.8875 -60.904 57.8369 170.0443 -70.018 51.5704 -60.8833 59.0544 -179.3572 54.4584 174.3962 -64.0155 74.1223 -46.8694 -165.6229 -72.7516 163.8772 51.3933 -44.3612 75.2579 -165.123 68.4368 -171.9442 -52.3251 177.6043 -62.7766 56.8425 47.5375 -71.6945 169.0735 -65.4663 175.3017 56.0697 -174.8176 65.9504 -53.2817 -70.7284 174.3854 50.5875 48.8907 -65.9955 170.2066 169.6525 54.7663 -69.0316 63.9862 179.5565 -57.1193 -55.2458 60.3245 -176.3513 -176.7818 -61.2115 62.1127 45.1214 -78.445 166.9888 -75.4122 161.0214 46.4552 169.3421 45.7757 -68.7905 -41.6295 81.6919 -163.6369 79.8145 -156.8641 -42.1929 -165.9947 -42.6733 71.9979 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|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|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 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00349 0.00406 0.00459 0.00559 0.00748 0.01251 0.01297 0.01666 0.01728 0.01812 0.01945 0.02019 0.02051 0.02104 0.02119 0.02130 0.02141 0.02154 0.02173 0.02176 0.02364 0.02396 0.02604 0.02747 0.03218 0.03321 0.03529 0.03698 0.03832 0.04123 0.04288 0.04480 0.04730 0.04759 0.05175 0.05433 0.05506 0.05595 0.05876 0.05936 0.05974 0.06148 0.06212 0.06333 0.06852 0.07569 0.07775 0.08183 0.08249 0.08345 0.08536 0.09125 0.09242 0.11424 0.12127 0.13446 0.13759 0.15217 0.15871 0.15876 0.15905 0.15936 0.15942 0.15957 0.15979 0.15993 0.16000 0.16015 0.16027 0.16047 0.16466 0.17291 0.18934 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0.21477 -2.50589 3.04852 0.32787 2.58722 -0.45730 -0.10642 3.13225 -3.01170 -0.11173 -0.31003 2.58994 -0.10789 -3.12790 2.93821 -0.08180 0.07297 3.13647 -2.78349 0.28001 1.41280 -2.61063 -0.58306 -2.00604 0.25371 2.28128 0.12689 -2.93815 -3.13562 0.08253 3.12512 0.10487 0.07127 -2.94898 -0.12342 2.93403 3.13970 -0.08604 -0.07018 2.75930 -3.12646 -0.29698 0.67604 2.64053 -1.29320 -2.14486 -0.18037 2.16909 1.20562 -2.97661 -0.91189 -1.07266 1.02830 3.09301 -3.06153 -0.96057 1.10414 2.97419 -1.21741 0.90385 -1.03037 1.06121 -3.10071 0.94207 3.03366 -1.12827 1.29297 -0.82013 -2.87356 -1.24671 2.93319 0.88092 -0.67643 1.46489 -2.74869 1.27466 -2.86721 -0.79760 -3.05986 -0.91854 1.15106 0.70032 -1.43644 2.77790 -1.25872 2.88770 0.81886 3.07271 0.93595 -1.13289 -1.16017 3.08388 0.93991 1.01388 -1.02526 3.11395 3.03179 0.99266 -1.15131 1.12553 -3.11655 -0.97486 -1.04115 0.99996 -3.14154 -3.06739 -1.02628 1.11540 1.03149 -1.07827 -3.11049 -1.07523 3.09819 1.06598 -3.09635 1.07708 -0.95514 -1.01150 1.09743 3.12864 1.10350 -3.07075 -1.03955 3.11656 -1.05769 0.97351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001319 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.841726e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 29 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 30 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.4008 1.3703 1.3798 1.4791 1.3936 1.3404 1.3954 1.3951 1.3778 1.3968 1.0836 1.3906 1.4583 1.403 1.0836 1.0832 1.084 1.3962 1.0848 1.4031 1.4031 1.0857 1.6338 1.4793 1.4702 1.3498 1.0929 1.0906 1.0876 1.0903 1.0931 1.0895 1.048 1.4861 1.6106 1.6133 1.0973 1.5417 1.099 1.0959 1.5384 1.1 1.0988 1.0969 1.5318 1.0983 1.0969 1.5317 1.099 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 29 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 31 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 110.7926 127.389 117.8677 104.3243 116.4975 135.6688 104.3522 103.0623 137.0357 116.3273 113.0016 117.9713 124.6452 118.5066 121.4213 119.8386 116.5275 113.1594 128.5393 122.4174 118.9007 118.3261 118.8274 121.4794 119.5434 121.7348 117.4937 120.5739 118.7724 121.9395 118.9295 122.0848 118.1563 119.5846 111.9039 115.3394 130.5776 113.8337 113.7918 106.3395 111.6606 104.3601 105.9045 110.3322 108.3141 109.1392 109.9352 110.2842 108.7914 108.0527 111.309 109.2092 109.1547 109.1559 109.9137 146.9198 102.8196 115.1985 116.5691 104.127 103.8254 112.2094 112.9486 109.5231 110.0368 109.773 106.4071 108.002 112.8024 109.0081 110.1527 109.9426 106.6529 108.1684 109.2997 110.9968 111.769 106.3142 108.6737 109.6116 109.7159 110.7581 112.1787 106.1295 108.2277 109.6193 112.4599 108.8904 109.9737 108.9733 109.7845 106.5759 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 20 29 30 2 -1 181.9206 -DE/DX|=|0.0001 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 7 21 25 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 31 31 31 18 32 34 33 39 46 33 39 46 33 39 46 35 36 45 35 36 45 35 36 45 40 41 42 40 41 42 40 41 42 37 38 42 37 38 42 37 38 42 39 43 44 39 43 44 39 43 44 36 43 44 36 43 44 36 43 -13.7718 -175.9882 143.0806 -19.1358 21.1287 -138.1818 17.6977 -147.3454 173.1337 8.0906 1.123 -155.3868 158.0968 1.5869 -179.3369 5.7461 25.7173 -149.1997 -20.7584 136.8686 12.3091 -143.5725 174.6655 18.7839 148.2306 -26.2063 -6.0978 179.4653 -172.5531 -6.4022 -17.7598 148.3911 -6.1815 -179.2147 168.3459 -4.6873 4.1779 179.7068 -159.4806 16.0483 80.9329 -149.5908 -33.4012 -114.9579 14.5184 130.708 7.2719 -168.3453 -179.6566 4.7261 179.0581 6.0105 4.0791 -168.9685 -7.071 168.1075 179.8919 -4.9295 -4.0211 158.0935 -179.1328 -17.0182 38.7189 151.2825 -74.0992 -122.9036 -10.34 124.2783 69.0928 -170.532 -52.2356 -61.4471 58.9282 177.2245 -175.4035 -55.0282 63.2681 170.4039 -69.7567 51.7811 -59.0346 60.8048 -177.6574 53.9601 173.7995 -64.6627 74.0333 -47.0324 -164.6781 -71.3812 168.1194 50.516 -38.7413 83.9363 -157.4867 73.0539 -164.2685 -45.6915 -175.2969 -52.6193 65.9577 40.1209 -82.3017 159.1615 -72.1231 165.4544 46.9175 176.0395 53.617 -64.9199 -66.4809 176.6838 53.8446 58.0655 -58.7698 178.391 173.6872 56.8519 -65.9873 64.4983 -178.5524 -55.8422 -59.6298 57.3195 -179.9704 -175.7288 -58.7795 63.9307 59.0996 -61.7842 -178.2199 -61.6063 177.5099 61.0742 -177.4041 61.712 -54.7236 -57.9598 62.8765 179.2532 63.2256 -175.9382 -59.5614 178.5601 -60.6036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 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 5 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.02039999999994 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H H H C H H H H H B C H C H C H H C H H C H H H H -1.248383 0.837504 0.051073 0.949910 -0.640406 -0.029648 0.075563 -0.263776 0.231364 -0.862305 0.242762 0.204869 -0.264617 0.220341 -0.546054 0.224787 -0.074890 0.587744 0.184677 0.063143 -0.275254 0.228112 0.227952 0.219632 -0.416885 0.194349 0.198794 0.239096 -0.239524 0.328775 -0.508572 -0.370742 0.180259 -0.338417 0.164666 -0.319332 0.183091 0.191908 -0.181446 0.112709 0.183856 -0.535533 0.136451 0.171940 0.127913 0.152546 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.344461 -0.325791 -0.308176 -0.300450 -0.293819 0.006372 0.033560 0.040223 0.045100 0.046108 1.318669 1.304577 1.448158 1.371647 1.248358 1.255898 0.156954 1.232354 0.317480 0.159390 8.892249213045D+02 8.3294 -0.8918 0.8071 8.4158 -134.1427 -123.4821 -137.9491 -14.2091 1.4859 4.9656 -2.2847 8.3759 -6.0911 -14.2091 1.4859 4.9656 391.0514 124.9357 -23.5141 152.0169 53.1582 15.9661 116.2072 32.0147 7.1761 -3.7427 -5740.2521 -3201.4082 -807.5473 -786.3824 159.5337 -734.5205 -53.6243 141.1214 -109.0014 -1528.4299 -1114.7347 -705.0941 8.5422 39.1781 -258.3090 0 -893.1573153 6.614E-9 3.403E-4 -1.6986431,6.2272584,-4.5286154,-10.5641278,1.1047328,3.6918204 C01 [X(C19H24B1N1O1)] 3.2770337 -0.3508597 0.317537 0.000010266 -0.000013454 -0.000007504 -0.000002424 0.000004332 -0.000000217 0.000004070 0.000000344 0.000004165 0.000000447 0.000018738 0.000014882 -0.000007504 -0.000027332 -0.000005759 -0.000003733 -0.000006689 -0.000007104 0.000003699 0.000018083 0.000003348 0.000003064 -0.000004277 -0.000001500 0.000001839 0.000000156 -0.000000303 0.000004249 -0.000001753 -0.000008604 0.000000710 0.000000220 -0.000002511 0.000000878 0.000001320 -0.000000544 0.000000941 -0.000002056 -0.000008518 0.000000925 -0.000001383 0.000002019 -0.000000280 -0.000001277 0.000002791 0.000000374 -0.000000990 0.000000944 -0.000005672 -0.000000674 0.000004102 0.000011567 0.000001874 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-0.000004396 0.000008766 0.000020987 -0.000003135 -0.000006341 269.02039999999994 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:-1.191,.8502,-.4413;-.6487,2.1133,-.1715;-.2543,.0313,-1.0156;.8112,1.9229,-.3139;.9203,.5791,-.6737;1.9716,2.5314,.1649;1.9302,-.2626,-.2615;3.1033,1.7392,.3714;1.9823,3.5741,.4597;3.0786,.3428,.237;4.0043,2.2029,.7554;3.9198,-.2425,.5877;-1.4761,3.0158,.4942;-1.1467,4.0198,.7361;-2.714,2.548,.9393;-3.3681,3.2288,1.4736;-3.0745,1.1954,.8433;-2.2793,.2584,.1664;-3.9581,.8615,1.3787;1.5002,-1.649,-.1217;1.4553,-2.3927,-1.3997;2.4667,-2.5544,-1.7807;.9674,-3.3516,-1.2212;.8667,-1.8289,-2.1198;2.2293,-2.3945,.9146;1.7266,-3.3511,1.0595;3.2659,-2.5753,.6187;2.2023,-1.8316,1.847;.2145,-1.6084,.2873;-.7764,-1.6078,.6286;-2.2061,-1.3682,.3012;-3.0056,-1.989,1.5539;-2.9223,-1.3768,2.4607;-2.4391,-2.2156,-1.0516;-1.9558,-1.7631,-1.9248;-3.9507,-2.3545,-1.3017;-4.3808,-1.3607,-1.4879;-4.147,-2.9488,-2.2025;-4.4905,-2.1678,1.18;-4.9557,-1.1843,1.0297;-5.043,-2.6443,1.999;-4.6693,-2.9835,-.104;-4.2727,-3.9956,.0575;-5.7367,-3.0976,-.3255;-2.015,-3.2249,-.9443;-2.5981,-2.9775,1.8082; Gaussian 16 GINC-IRENE4245 PENASFRA cyclo_dibenzofuran AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.02039999999994 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:-1.191,.8502,-.4413;-.6487,2.1133,-.1715;-.2543,.0313,-1.0156;.8112,1.9229,-.3139;.9203,.5791,-.6737;1.9716,2.5314,.1649;1.9302,-.2626,-.2615;3.1033,1.7392,.3714;1.9823,3.5741,.4597;3.0786,.3428,.237;4.0043,2.2029,.7554;3.9198,-.2425,.5877;-1.4761,3.0158,.4942;-1.1467,4.0198,.7361;-2.714,2.548,.9393;-3.3681,3.2288,1.4736;-3.0745,1.1954,.8433;-2.2793,.2584,.1664;-3.9581,.8615,1.3787;1.5002,-1.649,-.1217;1.4553,-2.3927,-1.3997;2.4667,-2.5544,-1.7807;.9674,-3.3516,-1.2212;.8668,-1.8289,-2.1198;2.2293,-2.3945,.9146;1.7266,-3.3511,1.0595;3.2659,-2.5753,.6187;2.2023,-1.8316,1.847;.2145,-1.6084,.2873;-.7764,-1.6078,.6286;-2.2061,-1.3682,.3012;-3.0056,-1.989,1.5539;-2.9223,-1.3768,2.4607;-2.4391,-2.2156,-1.0516;-1.9558,-1.7631,-1.9248;-3.9507,-2.3545,-1.3017;-4.3808,-1.3607,-1.4879;-4.147,-2.9488,-2.2025;-4.4905,-2.1678,1.18;-4.9557,-1.1843,1.0297;-5.043,-2.6443,1.999;-4.6693,-2.9835,-.104;-4.2727,-3.9956,.0575;-5.7367,-3.0976,-.3255;-2.015,-3.2249,-.9443;-2.5981,-2.9775,1.8082; cyclo_dibenzofuran Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 29 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 30 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.4008 1.3703 1.3798 1.4791 1.3936 1.3404 1.3954 1.3951 1.3778 1.3968 1.0836 1.3906 1.4583 1.403 1.0836 1.0832 1.084 1.3962 1.0848 1.4031 1.4031 1.0857 1.6338 1.4793 1.4702 1.3498 1.0929 1.0906 1.0876 1.0903 1.0931 1.0895 1.048 1.4861 1.6106 1.6133 1.0973 1.5417 1.099 1.0959 1.5384 1.1 1.0988 1.0969 1.5318 1.0983 1.0969 1.5317 1.099 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 29 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 31 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 110.7926 127.389 117.8677 104.3243 116.4975 135.6688 104.3522 103.0623 137.0357 116.3273 113.0016 117.9713 124.6452 118.5066 121.4213 119.8386 116.5275 113.1594 128.5393 122.4174 118.9007 118.3261 118.8274 121.4794 119.5434 121.7348 117.4937 120.5739 118.7724 121.9395 118.9295 122.0848 118.1563 119.5846 111.9039 115.3394 130.5776 113.8337 113.7918 106.3395 111.6606 104.3601 105.9045 110.3322 108.3141 109.1392 109.9352 110.2842 108.7914 108.0527 111.309 109.2092 109.1547 109.1559 109.9137 146.9198 102.8196 115.1985 116.5691 104.127 103.8254 112.2094 112.9486 109.5231 110.0368 109.773 106.4071 108.002 112.8024 109.0081 110.1527 109.9426 106.6529 108.1684 109.2997 110.9968 111.769 106.3142 108.6737 109.6116 109.7159 110.7581 112.1787 106.1295 108.2277 109.6193 112.4599 108.8904 109.9737 108.9733 109.7845 106.5759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 20 20 29 29 30 30 2 2 -1 -2 181.9206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0346 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 7 21 25 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 31 31 31 18 32 34 33 39 46 33 39 46 33 39 46 35 36 45 35 36 45 35 36 45 40 41 42 40 41 42 40 41 42 37 38 42 37 38 42 37 38 42 39 43 44 39 43 44 39 43 44 36 43 44 36 43 44 36 43 44 -13.7718 -175.9882 143.0806 -19.1358 21.1287 -138.1818 17.6977 -147.3454 173.1337 8.0906 1.123 -155.3868 158.0968 1.5869 -179.3369 5.7461 25.7173 -149.1997 -20.7584 136.8686 12.3091 -143.5725 174.6655 18.7839 148.2306 -26.2063 -6.0978 179.4653 -172.5531 -6.4022 -17.7598 148.3911 -6.1815 -179.2147 168.3459 -4.6873 4.1779 179.7068 -159.4806 16.0483 80.9329 -149.5908 -33.4012 -114.9579 14.5184 130.708 7.2719 -168.3453 -179.6566 4.7261 179.0581 6.0105 4.0791 -168.9685 -7.071 168.1075 179.8919 -4.9295 -4.0211 158.0935 -179.1328 -17.0182 38.7189 151.2825 -74.0992 -122.9036 -10.34 124.2783 69.0928 -170.532 -52.2356 -61.4471 58.9282 177.2245 -175.4035 -55.0282 63.2681 170.4039 -69.7567 51.7811 -59.0346 60.8048 -177.6574 53.9601 173.7995 -64.6627 74.0333 -47.0324 -164.6781 -71.3812 168.1194 50.516 -38.7413 83.9363 -157.4867 73.0539 -164.2685 -45.6915 -175.2969 -52.6193 65.9577 40.1209 -82.3017 159.1615 -72.1231 165.4544 46.9175 176.0395 53.617 -64.9199 -66.4809 176.6838 53.8446 58.0655 -58.7698 178.391 173.6872 56.8519 -65.9873 64.4983 -178.5524 -55.8422 -59.6298 57.3195 -179.9704 -175.7288 -58.7795 63.9307 59.0996 -61.7842 -178.2199 -61.6063 177.5099 61.0742 -177.4041 61.712 -54.7236 -57.9598 62.8765 179.2532 63.2256 -175.9382 -59.5614 178.5601 -60.6036 55.7731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00176 0.00213 0.00340 0.00373 0.00468 0.00498 0.00980 0.01078 0.01320 0.01363 0.01463 0.01510 0.01693 0.01754 0.01797 0.01908 0.01956 0.02129 0.02208 0.02307 0.02364 0.02469 0.02716 0.02845 0.02980 0.03033 0.03076 0.03187 0.03309 0.03360 0.03468 0.03538 0.03730 0.03848 0.03882 0.03925 0.04333 0.04508 0.04727 0.04803 0.04806 0.04870 0.04895 0.05072 0.05376 0.05594 0.05800 0.05909 0.06366 0.06826 0.07078 0.07365 0.07702 0.08067 0.09029 0.10303 0.10440 0.10842 0.11050 0.11582 0.11853 0.12108 0.12171 0.12766 0.13026 0.13281 0.13634 0.13815 0.14565 0.15914 0.16204 0.16665 0.17358 0.17721 0.17809 0.18312 0.18994 0.19182 0.19384 0.19784 0.20314 0.20696 0.21137 0.21984 0.23025 0.24516 0.24815 0.26120 0.26949 0.27135 0.28254 0.29219 0.32102 0.32209 0.32253 0.32345 0.32534 0.32775 0.32892 0.32995 0.33150 0.33254 0.33375 0.33536 0.33639 0.33802 0.34200 0.34355 0.34788 0.34851 0.35318 0.35514 0.35686 0.35720 0.36112 0.36200 0.36260 0.36508 0.36618 0.37259 0.37761 0.41147 0.42212 0.43599 0.46212 0.47187 0.47801 0.50224 0.51411 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.64718 2.58951 2.60754 2.79516 2.63356 2.53298 2.63700 2.63637 2.60359 2.63952 2.04765 2.62784 2.75578 2.65135 2.04778 2.04691 2.04841 2.63837 2.04997 2.65149 2.65147 2.05173 3.08738 2.79542 2.77826 2.55072 2.06526 2.06098 2.05520 2.06032 2.06558 2.05883 1.98047 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0.02770 -3.13002 0.10029 0.44885 -2.60403 -0.36230 2.38881 0.21483 -2.50581 3.04849 0.32784 2.58711 -0.45739 -0.10643 3.13226 -3.01162 -0.11174 -0.30997 2.58991 -0.10789 -3.12789 2.93819 -0.08181 0.07292 3.13648 -2.78346 0.28010 1.41255 -2.61085 -0.58296 -2.00639 0.25339 2.28129 0.12692 -2.93818 -3.13560 0.08249 3.12515 0.10490 0.07119 -2.94906 -0.12341 2.93403 3.13971 -0.08604 -0.07018 2.75925 -3.12646 -0.29702 0.67577 2.64038 -1.29328 -2.14507 -0.18047 2.16907 1.20590 -2.97634 -0.91168 -1.07245 1.02849 3.09315 -3.06137 -0.96042 1.10424 2.97411 -1.21748 0.90375 -1.03035 1.06124 -3.10071 0.94178 3.03337 -1.12858 1.29212 -0.82087 -2.87418 -1.24584 2.93424 0.88167 -0.67616 1.46496 -2.74866 1.27503 -2.86703 -0.79747 -3.05951 -0.91838 1.15118 0.70024 -1.43643 2.77789 -1.25879 2.88772 0.81886 3.07247 0.93579 -1.13307 -1.16031 3.08371 0.93977 1.01343 -1.02573 3.11351 3.03141 0.99225 -1.15170 1.12571 -3.11633 -0.97463 -1.04074 1.00041 -3.14108 -3.06705 -1.02590 1.11580 1.03148 -1.07834 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0.99288 -1.15111 1.12556 -3.11654 -0.97480 -1.04109 1.00000 -3.14145 -3.06735 -1.02626 1.11548 1.03145 -1.07829 -3.11051 -1.07525 3.09819 1.06598 -3.09634 1.07709 -0.95512 -1.01159 1.09734 3.12856 1.10339 -3.07087 -1.03965 3.11646 -1.05779 0.97343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002681 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.218543e-07 0.000000 1.400825 0.000000 1.370312 2.280988 0.000000 2.274957 1.479137 2.281598 0.000000 2.141265 2.251242 1.340395 1.395441 0.000000 3.632639 2.674750 3.549524 1.395105 2.370731 0.000000 3.318487 3.507716 2.329642 2.455896 1.377760 2.826690 0.000000 4.459964 3.809508 4.014239 2.399441 2.683944 1.396774 2.404940 0.000000 4.277995 3.074863 4.441897 2.167167 3.373830 1.083569 3.904223 2.152024 0.000000 4.352744 4.146610 3.574104 2.818050 2.354433 2.453698 1.390592 1.403035 3.419424 0.000000 5.500210 4.745273 5.097830 3.379037 3.766974 2.142024 3.378529 1.083638 2.460854 2.141399 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6.278769 6.214965 7.186596 6.594743 7.147482 8.098526 7.994076 3.403469 4.276886 2.141316 2.441582 1.085729 2.156782 0.000000 3.686484 4.333043 2.588573 3.642821 2.367536 4.216692 1.458295 3.780587 5.277415 2.566579 4.677281 2.887265 5.567587 6.314829 6.041510 7.073742 5.472654 4.243310 6.192427 0.000000 4.293843 5.122422 2.990954 4.496432 3.105547 5.192452 2.461354 4.788006 6.271954 3.577262 5.679899 3.827165 6.436729 7.242343 6.874869 7.944891 6.198750 4.840217 6.900228 1.479273 0.000000 5.173377 5.838079 3.830824 4.993837 3.665421 5.467743 2.801434 4.844739 6.543109 3.583185 5.606039 3.614655 7.193628 7.912710 7.763547 8.836325 7.186942 5.850451 7.932724 2.122764 1.092889 0.000000 4.787682 5.794768 3.602650 5.354266 3.968915 6.127013 3.374931 5.745841 7.198682 4.498031 6.631919 4.653575 7.032612 7.914438 7.281901 8.328283 6.424568 5.049616 6.983554 2.095618 1.090626 1.787922 0.000000 3.772149 4.651207 2.436463 4.164162 2.809325 5.045129 2.652837 4.892802 6.090216 3.893984 5.862287 4.378213 5.982757 6.813031 6.429398 7.511770 5.784499 4.413748 6.538872 2.103801 1.087563 1.789221 1.770992 0.000000 4.905578 5.457405 3.972265 4.707506 3.616428 4.989336 2.453142 4.259839 5.990997 2.945054 4.930718 2.756071 6.571025 7.250709 6.990383 7.953922 6.404953 5.284458 7.007166 1.470192 2.440327 2.710471 2.658983 3.374076 0.000000 5.330558 6.084152 4.435163 5.526218 4.370373 5.955178 3.365308 5.317816 6.955768 4.018585 6.010547 3.833546 7.149396 7.917709 7.384608 8.331976 6.615745 5.465632 7.082563 2.084135 2.653260 3.041258 2.403742 3.628296 1.090274 0.000000 5.720258 6.158913 4.675218 5.208621 4.137935 5.287737 2.812060 4.324636 6.283950 2.948952 4.836862 2.422952 7.332316 7.936027 7.881024 8.855979 7.380385 6.243726 8.035847 2.127017 2.717698 2.529111 3.044860 3.716570 1.093058 1.779195 0.000000 4.893150 5.269306 4.207207 4.549913 3.716095 4.681779 2.642350 3.967325 5.585217 2.843965 4.551469 2.657253 6.233666 6.832971 6.646473 7.535045 6.165694 5.222843 6.739625 2.098205 3.378487 3.708471 3.639995 4.185675 1.089487 1.776299 1.786894 0.000000 2.924138 3.847929 2.146163 3.631439 2.491315 4.498937 2.248568 4.422452 5.478382 3.465904 5.395101 3.960462 4.927880 5.807807 5.126080 6.135177 4.357537 3.117457 4.970072 1.349783 2.236198 3.200649 2.425157 2.503676 2.251885 2.433042 3.218062 2.536552 0.000000 2.712639 3.808341 2.379707 3.984329 3.059004 4.990012 3.150845 5.130341 5.872934 4.338095 6.114931 4.890829 4.678242 5.640855 4.595881 5.551950 3.631245 2.440349 4.096747 2.397378 3.116120 4.149523 3.082746 3.209786 3.120067 3.080479 4.156467 3.226051 1.048020 0.000000 2.550064 3.843104 2.739004 4.507023 3.810067 5.716523 4.318333 6.152206 6.480248 5.555088 7.178232 6.235046 4.448539 5.508335 4.000210 4.884357 2.760457 1.633770 3.033450 3.740860 4.165109 5.251356 4.040151 3.939053 4.593715 4.469081 5.612539 4.694503 2.432504 1.486147 0.000000 3.915986 5.035994 4.272494 5.775812 5.193321 6.865639 5.535256 7.253717 7.551504 6.647488 8.206603 7.207335 5.339587 6.342792 4.587811 5.231071 3.263539 2.739294 3.010560 4.819289 5.365264 6.433183 5.034145 5.340158 5.289377 4.949069 6.367908 5.218570 3.481144 2.443556 1.610571 0.000000 4.046977 4.927251 4.602774 5.703045 5.330596 6.670426 5.674370 7.097959 7.250488 6.626582 7.981131 7.183914 5.025255 5.937174 4.214514 4.731234 3.042251 2.889804 2.693194 5.128441 5.924293 6.958261 5.708392 5.961727 5.474009 5.241467 6.566788 5.181210 3.823151 2.831019 2.275123 1.097311 0.000000 3.365942 4.766532 3.134243 5.313744 4.386217 6.593120 4.850744 6.955831 7.440031 6.216990 8.019093 6.856874 5.539418 6.614150 5.170264 6.073024 3.953461 2.762188 4.205046 4.087014 3.913904 4.971290 3.594931 3.495637 5.068740 4.806143 5.955387 5.485671 3.033662 2.440732 1.613280 2.675984 3.643243 0.000000 3.100808 4.450739 2.634677 4.882359 3.914440 6.183410 4.485427 6.567548 7.048420 5.869667 7.644274 6.568695 5.377725 6.416932 5.231027 6.201845 4.203215 2.926435 4.670221 3.899704 3.508175 4.495061 3.400504 2.830030 5.096663 4.998759 5.864755 5.614396 3.102823 2.816918 2.274622 3.640693 4.507311 1.095856 0.000000 4.315857 5.669387 4.408787 6.476677 5.720760 7.816495 6.327992 8.325645 8.570408 7.684656 9.395923 8.365154 6.179791 7.255850 5.530518 6.262240 4.239240 3.431621 4.186618 5.621579 5.406978 6.438388 5.018798 4.914614 6.565537 6.228976 7.471034 6.931668 4.520032 3.789464 2.566348 3.030087 4.021129 1.538424 2.172025 0.000000 4.019760 5.265925 4.380507 6.254334 5.703291 7.631116 6.522200 8.311310 8.284608 7.843448 9.383026 8.628973 5.614268 6.659980 4.893607 5.555126 3.697913 3.126355 3.651601 6.044468 5.927283 6.957000 5.713008 5.306198 7.108769 6.910228 8.024068 7.394687 4.932507 4.187191 2.816114 3.396822 4.209355 2.165996 2.496742 1.098808 0.000000 5.125695 6.479850 5.044133 7.203064 6.360915 8.548455 6.922164 9.009414 9.338362 8.306350 10.086294 8.954539 7.069898 8.136303 6.491524 7.230757 5.253782 4.402953 5.232545 6.157114 5.686782 6.638938 5.223269 5.138018 7.119081 6.730661 7.940434 7.613231 5.197973 4.601592 3.540408 4.041592 5.071153 2.186122 2.506928 1.096863 1.757157 0.000000 4.756408 5.908742 5.253772 6.860977 6.344948 8.054315 6.850806 8.578081 8.682462 8.030142 9.562640 8.648191 6.035445 7.047298 5.045073 5.519902 3.664629 3.435535 3.082121 6.152389 6.485170 7.570889 6.079135 6.301098 6.728882 6.329861 7.787373 6.734409 4.821510 3.796350 2.574913 1.541656 2.173790 3.031562 4.028424 2.546582 2.789385 3.488403 0.000000 4.525072 5.555815 5.269209 6.687069 6.367024 7.908381 7.066341 8.598099 8.432280 8.216461 9.582768 8.936309 5.480464 6.455819 4.354737 4.710962 3.039196 3.160657 2.302685 6.574225 6.961538 8.054107 6.696822 6.651055 7.287153 7.024899 8.348601 7.233594 5.240447 4.219857 2.850455 2.173788 2.493924 3.424754 4.250174 2.795582 2.588412 3.770259 1.098288 0.000000 5.744970 6.830491 6.259298 7.776922 7.286636 8.908280 7.707715 9.392875 9.507536 8.831073 10.339018 9.385797 6.857438 7.822213 5.788598 6.129867 4.467015 4.407053 3.721903 6.949938 7.337718 8.407777 6.855297 7.249491 7.356985 6.870954 8.423086 7.292392 5.625362 4.599616 3.543893 2.185984 2.513472 4.033623 5.069881 3.488813 3.774147 4.306708 1.096882 1.754633 0.000000 5.187421 6.492038 5.423289 7.358793 6.652813 8.636449 7.140141 9.107258 9.357525 8.438587 10.142363 9.042362 6.822464 7.884198 5.958965 6.540240 4.572094 4.036658 4.181898 6.312162 6.287914 7.342902 5.758107 6.003691 6.998224 6.511238 7.978490 7.235513 5.088760 4.193307 2.973362 2.550575 3.494479 2.541874 3.488216 1.531809 2.152124 2.162736 1.531657 2.145827 2.162715 0.000000 5.764294 7.106610 5.789198 7.811000 6.959111 9.033533 7.246582 9.348288 9.827846 8.537831 10.364159 9.026834 7.561181 8.630116 6.784245 7.417260 5.385146 4.699090 5.043404 6.234122 6.123878 7.132715 5.432127 5.987407 6.750832 6.116414 7.691698 7.057679 5.087860 4.272173 3.351648 2.805497 3.802250 2.785719 3.779087 2.155057 3.056561 2.493785 2.155993 3.052092 2.487716 1.098989 0.000000 6.021744 7.284495 6.349993 8.251005 7.612765 9.557393 8.174492 10.100700 10.232797 9.479495 11.142207 10.111035 7.496529 8.535334 6.527557 6.990722 5.184879 4.843284 4.662837 7.383197 7.305782 8.349155 6.768395 6.959473 8.092514 7.594906 9.067001 8.327674 6.165190 5.266300 3.981036 3.495646 4.317962 3.489817 4.316668 2.166750 2.491210 2.464160 2.164208 2.471269 2.467730 1.096058 1.759661 0.000000 4.187928 5.564263 3.702499 5.906358 4.812486 7.089418 4.980650 7.250572 8.011056 6.330028 8.281460 6.816507 6.427055 7.487608 6.112582 7.023392 4.884455 3.665646 5.086340 3.939159 3.597640 4.608202 2.997938 3.411094 4.707413 4.246294 5.545589 5.245882 3.016800 2.573593 2.243998 2.958004 3.979051 1.100020 1.761208 2.152242 3.060696 2.490904 3.429018 4.087641 4.262494 2.794534 2.587356 3.774866 0.000000 4.657421 5.799639 4.745595 6.335665 5.584674 7.343787 5.671004 7.537699 8.106910 6.761477 8.457887 7.173071 6.237446 7.226264 5.594675 6.262886 4.309495 3.642587 4.095384 4.720736 5.202145 6.221875 4.693605 5.362286 4.943883 4.404859 5.996903 4.935428 3.478272 2.566333 2.239361 1.099029 1.758760 2.963844 3.977810 3.448140 4.081261 4.299531 2.152168 3.062743 2.474938 2.819002 2.627889 3.797104 2.824480 0.000000 0.4382408 0.2332087 0.1724276 1 -893.157315296 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.50D-14 1.00D-09 XBig12= 1.66D+02 6.26D+00. AX will form 45 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.50D-14 1.00D-09 XBig12= 1.58D+01 5.07D-01. 138 vectors produced by pass 2 Test12= 4.50D-14 1.00D-09 XBig12= 4.70D-01 9.66D-02. 138 vectors produced by pass 3 Test12= 4.50D-14 1.00D-09 XBig12= 5.69D-03 7.99D-03. 138 vectors produced by pass 4 Test12= 4.50D-14 1.00D-09 XBig12= 5.86D-05 5.46D-04. 138 vectors produced by pass 5 Test12= 4.50D-14 1.00D-09 XBig12= 4.36D-07 4.19D-05. 138 vectors produced by pass 6 Test12= 4.50D-14 1.00D-09 XBig12= 2.85D-09 3.01D-06. 57 vectors produced by pass 7 Test12= 4.50D-14 1.00D-09 XBig12= 1.77D-11 1.94D-07. 3 vectors produced by pass 8 Test12= 4.50D-14 1.00D-09 XBig12= 1.10D-13 1.84D-08. 2 vectors produced by pass 9 Test12= 4.50D-14 1.00D-09 XBig12= 6.78D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1028 with 141 vectors. Isotropic polarizability for W= 0.000000 294.79 Bohr**3. 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5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 1 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|2 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|3 O 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|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 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 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|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10456 0.88439 0.22153 0.21807 0.18610 0.76752 0.51211 0.50002 0.45998 0.43712 0.14670 0.12660 0.30067 -0.13812 0.40464 0.95953 0.03625 0.01618 0.02019 0.01902 0.02792 0.03740 1.10434 0.88476 0.21525 0.23261 0.19227 0.74955 0.51109 0.52760 0.47905 0.41212 0.15485 0.19025 0.34565 -0.92708 -0.03231 0.10048 -0.05133 0.00849 0.01208 0.01017 0.02316 0.01943 1.08449 0.90863 0.27141 0.35304 0.35029 0.99532 0.60747 0.74005 0.73231 0.84317 0.33626 0.51435 0.56853 -0.16063 -0.06449 -0.11282 -0.03662 0.00240 0.00402 0.00297 0.00285 0.00593 1.10438 0.88471 0.22777 0.22632 0.18368 0.75345 0.52578 0.52124 0.46539 0.43155 0.15357 0.18727 0.34194 -0.71355 -0.07324 -0.01357 -0.23176 0.00705 0.01446 0.00939 0.02886 0.01539 1.10444 0.88446 0.20512 0.24383 0.18819 0.76374 0.48411 0.53922 0.46805 0.38612 0.08532 0.13735 0.31142 -0.27984 0.33762 0.58025 0.07632 0.01351 0.02395 0.01593 0.03391 0.03737 1.10441 0.88471 0.22856 0.23067 0.17690 0.75244 0.52245 0.52207 0.44450 0.47704 0.16809 0.24849 0.34742 -0.06947 -0.13514 0.07162 -0.00370 0.00544 0.01092 0.00638 0.02016 0.01566 1.10437 0.88470 0.24098 0.19740 0.19904 0.74694 0.53871 0.47524 0.48885 0.40194 0.16963 0.04729 0.38154 -0.08804 0.16615 0.04566 -0.16363 0.00973 0.01145 0.01266 0.02427 0.02954 1.10441 0.88477 0.22730 0.23008 0.17817 0.75224 0.51748 0.52211 0.44859 0.44982 0.25514 0.17157 0.36011 0.11402 0.02005 -0.03411 0.00429 0.00373 0.00666 0.01071 0.01809 0.01857 0.27116 0.49158 0.02206 -0.04098 0.00424 0.01411 0.00646 1.10439 0.88471 0.22252 0.23343 0.18278 0.75030 0.50685 0.52965 0.45523 0.47830 0.22152 0.19828 0.36716 0.55001 0.16595 -0.11777 0.07161 0.00553 0.00657 0.01154 0.01441 0.01931 0.27208 0.49135 0.01881 -0.04970 0.01144 0.00605 0.00720 0.27122 0.48885 0.03746 -0.02785 0.01097 0.00734 0.00714 1.10440 0.88471 0.22608 0.22647 0.18462 0.75137 0.51845 0.51397 0.45661 0.47638 0.19955 0.25018 0.32802 0.05972 -0.00061 0.03035 -0.00458 0.00848 0.01051 0.00713 0.01633 0.01648 0.27164 0.49372 0.03128 -0.04183 0.00535 0.01329 0.00620 1.10442 0.88475 0.22033 0.23065 0.18478 0.75284 0.50621 0.52188 0.45650 0.44693 0.23483 0.20826 0.34019 0.35892 -0.04149 0.08202 -0.00378 0.00444 0.00824 0.01090 0.01549 0.01876 0.27265 0.49469 0.03143 -0.04807 0.00821 0.00820 0.00810 1.10447 0.88469 0.21458 0.23213 0.18500 0.75570 0.49797 0.52405 0.45283 0.47057 0.28297 0.17465 0.35152 -0.14607 0.13043 -0.06871 -0.03129 0.00604 0.00804 0.01249 0.01775 0.01510 1.10450 0.88458 0.20997 0.24507 0.17446 0.75803 0.48863 0.56214 0.43176 0.48461 0.21231 0.24231 0.30289 -0.30823 0.11365 -0.28051 -0.27181 0.00774 0.00838 0.01345 0.01323 0.01510 0.27336 0.48763 0.05133 -0.02163 0.01141 0.00538 0.00784 1.09548 0.89593 0.29023 0.23870 0.24690 0.85373 0.65172 0.56733 0.58163 0.74095 0.53529 0.34789 0.38290 -0.35611 -0.04167 -0.06527 -0.06520 0.00792 0.00590 0.00925 0.00717 0.00616 1.10438 0.88479 0.22993 0.21687 0.19004 0.74099 0.54004 0.51624 0.46697 0.49921 0.34484 0.30965 0.19103 0.00803 0.03173 -0.01863 -0.03979 0.01275 0.01278 0.01505 0.00931 0.00904 0.27151 0.47624 0.02277 -0.01974 0.01190 0.00453 0.00468 0.27160 0.47562 0.01655 -0.01324 0.00676 0.01139 0.00337 0.27160 0.46033 0.01214 0.01394 0.00806 0.00679 0.00751 1.10435 0.88487 0.21677 0.21724 0.20463 0.73776 0.51575 0.51764 0.49386 0.50677 0.29043 0.31233 0.24130 0.14380 -0.01327 0.02039 -0.03738 0.01327 0.00973 0.01409 0.01195 0.01059 0.27136 0.47368 0.01852 0.02058 0.00608 0.01129 0.00414 0.27191 0.47337 0.03010 0.00446 0.01244 0.00472 0.00422 0.27135 0.47002 0.00666 -0.00866 0.00436 0.00652 0.01066 0.19056 0.39133 0.10858 0.50214 0.03921 0.00179 0.00590 0.25379 0.58449 0.33173 -0.51086 0.00821 0.00125 0.00261 1.13247 0.85465 0.09118 0.17336 0.19168 0.61896 0.24667 0.39086 0.41846 0.19604 0.14149 0.08579 0.10529 0.37641 0.20292 0.07163 0.08721 0.03038 0.01754 0.02836 0.03450 0.01272 1.10432 0.88490 0.20469 0.21204 0.22142 0.72878 0.49907 0.50117 0.52121 0.49445 0.26487 0.35773 0.36134 0.02112 -0.06138 0.03927 -0.02934 0.00926 0.00694 0.00971 0.01082 0.00835 0.27279 0.48460 0.07483 -0.03543 0.00494 0.00766 0.01035 1.10432 0.88490 0.20028 0.21390 0.22374 0.73054 0.48745 0.50519 0.52685 0.48200 0.26440 0.36200 0.36459 0.00497 -0.00446 -0.04857 -0.00938 0.00987 0.00954 0.00602 0.01087 0.00940 0.27361 0.48102 0.08514 -0.02758 0.00620 0.00681 0.01012 1.10436 0.88498 0.20884 0.21377 0.21054 0.73260 0.50939 0.50795 0.50258 0.48983 0.23770 0.33437 0.30482 -0.03952 0.02937 0.03335 -0.00616 0.01209 0.01210 0.01193 0.01252 0.01192 0.27358 0.48362 0.06765 -0.02913 0.00551 0.01120 0.00448 0.27461 0.48893 0.05792 -0.03489 0.00480 0.00693 0.00980 1.10437 0.88497 0.20908 0.21230 0.21112 0.73278 0.50634 0.50643 0.50691 0.49088 0.27368 0.31462 0.28228 -0.08403 -0.03279 -0.03027 0.03224 0.01172 0.01446 0.01056 0.01100 0.01281 0.27449 0.48446 0.09198 0.01492 0.00569 0.01109 0.00466 0.27458 0.48823 0.06362 -0.03184 0.00650 0.00613 0.00892 1.10434 0.88500 0.21482 0.21113 0.20930 0.73485 0.50820 0.50520 0.51210 0.47157 0.33705 0.30469 0.21446 0.25440 0.06618 -0.02601 -0.03076 0.01587 0.00963 0.01191 0.01489 0.00672 0.27351 0.48735 0.07191 0.00963 0.00561 0.01095 0.00459 0.27423 0.48920 0.06006 -0.01707 0.01203 0.00477 0.00484 0.27240 0.49078 0.07059 0.01568 0.00554 0.01127 0.00583 0.27199 0.48823 0.07858 -0.01412 0.00605 0.01091 0.00581 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 39 40 41 42 43 44 45 46 C C O C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H -1.248383 0.837504 0.051073 0.949910 -0.640406 -0.029648 0.075563 -0.263776 0.231364 -0.862305 0.242762 0.204869 -0.264618 0.220341 -0.546054 0.224788 -0.074890 0.587744 0.184677 0.063143 -0.275254 0.228112 0.227952 0.219632 -0.416885 0.194349 0.198794 0.239096 -0.239524 0.328775 -0.508572 -0.370742 0.180259 -0.338417 0.164666 -0.319332 0.183091 0.191908 -0.181446 0.112709 0.183856 -0.535533 0.136451 0.171940 0.127913 0.152546 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 25 31 32 34 36 39 42 C C O C C C C C C C C C C N C C B C C C C C -1.248383 0.837504 0.051073 0.949910 -0.640406 0.201717 0.075563 -0.021015 -0.657436 -0.044277 -0.321266 0.109787 0.587744 -0.176381 0.400442 0.215354 -0.179797 -0.037938 -0.045838 0.055666 0.115119 -0.227142 -0.00000 373.525 9.011 307.641 -12.358 18.558 203.201 330.079 -1.177 294.857 -8.563 16.276 218.934 -1449.5766 -5.6583 -1.3720 0.0003 0.0004 0.0006 7.3435 52.7998 63.5601 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1449.5766 52.7939 63.5208 87.1724 105.0525 109.4423 138.3295 141.6403 174.7026 192.4902 206.4946 215.3235 229.2143 271.9422 275.5232 294.7223 319.7037 337.2858 351.7896 374.4705 407.9042 420.3820 428.5999 458.4192 473.3379 491.7996 535.7522 560.2390 573.8736 587.6132 603.5169 612.6543 647.1431 680.9465 697.4139 724.6661 751.1956 760.7671 776.4185 783.7197 798.2683 816.1001 827.2059 841.0945 858.7963 885.2355 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