Gaussian 16 GINC-IRENE4367 PENASFRA me_naphtoxanthene_ts1 ES64L-G16RevC.02 17-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 135 135 C1[X(C22H22BNO)] C1[X(C22H22BNO)] RwB97XD GenECP FTS # opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300nosymm 305.05249999999984 0 1 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:47nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;s19;/rC:-2.2135,1.5564,.8004;-1.0807,1.7493,1.6383;-.1497,2.7513,1.4325;-.3388,3.7178,.4151;-1.4443,3.546,-.4317;-2.2565,2.4171,-.2627;-.9512,1.0915,2.4929;.7017,2.8453,2.0993;-1.8896,4.6099,-1.2744;-3.2758,2.2323,-1.1803;-3.2264,4.5366,-1.764;-3.9325,3.351,-1.5381;-3.905,5.6635,-2.2479;-5.2994,3.2979,-1.5766;-5.3067,5.5568,-2.4409;-5.9967,4.4179,-2.0735;-5.8553,6.4078,-2.8285;-7.077,4.3989,-2.1576;-3.4783,.5501,1.0388;-5.8779,2.086,-1.0058;-3.7571,.2276,2.5981;-4.6814,-.3455,2.7403;-2.9447,-.3873,3.0109;-3.8245,1.1256,3.2242;-3.4834,-.7484,.0696;-2.6587,-1.4205,.3428;-4.4091,-1.3315,.1626;-3.3498,-.4988,-.9891;-7.153,2.313,-.3019;-7.9581,2.5329,-1.0057;-7.3981,1.4068,.253;-7.0312,3.1404,.3959;-5.9783,.9761,-1.9819;-6.2743,.0726,-1.4476;-6.7155,1.2178,-2.7507;-5.0003,.8175,-2.431;-3.1244,6.854,-2.4221;-3.5932,7.7316,-2.8544;-1.8255,6.9121,-2.0036;-1.2725,7.8401,-2.1094;-1.1908,5.8083,-1.3422;.0452,5.8999,-.6192;.4407,4.909,.2324;.6346,6.8071,-.7029;1.343,5.036,.8221;-5.0971,1.6568,-.1187;-4.5657,1.2888,.6553; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphtoxanthene_ts1.log nprocshared=128 mem=30GB chk=me_naphtoxanthene_ts1.chk # opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene 1/5=1,6=300,10=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 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 6/28=1,40=1,96=20/1,7 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 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 1/5=1,6=300,11=1,18=20,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_naphtoxanthene_ts1 Add virtual bond connecting atoms H47 and H46 Dist= 1.91D+00. 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 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 46 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 47 1.4222 1.3685 1.6337 1.3832 1.0862 1.416 1.0855 1.4032 1.4352 1.4009 1.4283 1.3839 1.4256 1.3889 1.3456 1.3984 1.4016 1.3684 1.4189 1.4343 1.4099 1.4591 1.3814 1.0842 1.0837 1.6165 1.6203 1.3693 1.474 1.4815 1.0968 1.0993 1.0968 1.0984 1.098 1.0959 1.0918 1.0905 1.0892 1.0906 1.0922 1.0878 1.0848 1.3659 1.0855 1.4348 1.4348 1.3651 1.0851 1.0854 1.0085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 47 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 46 113.4142 127.8934 118.4555 123.1425 118.4522 118.3926 120.7646 119.951 119.1426 117.0804 125.8315 116.9222 118.8592 120.6923 119.3847 125.6155 117.0129 117.0413 117.1729 120.9746 119.9566 115.1373 117.491 122.0952 119.5344 120.0913 117.5609 122.192 117.6992 116.4708 125.7007 118.2382 114.6625 126.9805 121.2825 119.3067 119.3061 120.1082 120.4315 119.4548 113.4002 114.1266 103.9817 114.6166 103.9341 105.2074 113.6995 113.0373 111.7987 112.001 110.2688 113.4518 106.3667 107.5751 106.796 109.8317 112.1854 113.2628 106.6739 106.746 107.7892 111.1671 108.0287 109.0318 109.2521 110.0268 109.2915 108.4415 110.1027 108.6829 110.1768 108.9962 110.3944 118.9873 121.0417 119.9164 119.4047 121.9523 118.5058 117.6276 117.6338 124.3522 121.1738 118.8378 119.8436 121.6305 118.6523 119.6628 146.1282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 1 21 25 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 47 47 47 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 46 46 46 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 2.932 -178.385 -171.3265 7.3565 -11.3529 175.4687 163.4952 -9.6831 26.5544 -107.1654 138.7732 -147.452 78.8282 -35.2332 4.9679 -179.3972 -173.7158 1.9192 -5.0406 170.1152 179.2896 -5.5546 -2.5435 165.5911 -178.1397 -10.005 -168.0626 9.2453 7.1 -175.5921 11.5481 -175.2753 -156.7443 16.4323 -160.1031 4.2153 7.9698 172.2883 133.171 -40.6052 -8.6286 160.5773 -173.1142 -3.9083 -168.4255 4.7542 -4.5388 168.641 41.0137 -134.5493 -16.0168 159.3347 174.49 -10.1585 -166.7018 9.4026 2.2903 178.3947 -173.9336 9.7503 10.603 -165.7131 4.6741 -179.0719 -171.0311 5.2229 176.0958 -6.5955 -8.1521 169.1565 -3.3542 177.5024 172.454 -6.6893 144.435 -86.7095 -31.5016 97.3538 -4.211 174.9407 179.535 -1.3133 172.8852 -68.8733 50.861 -53.6281 64.6134 -175.6522 60.6374 178.8789 -61.3867 69.0709 -172.4739 -50.1672 -64.0766 54.3786 176.6852 -177.5949 -59.1397 63.167 76.1486 -164.9398 -44.1299 71.4075 -168.7336 -50.0617 -58.0752 61.7837 -179.5444 171.5521 -67.8357 53.1946 -58.62 61.9922 -176.9775 -177.353 -1.6762 -0.0691 175.6077 7.3554 -165.3232 -176.9303 10.3911 -7.7549 176.6268 164.9233 -10.695 1.7842 -175.497 177.359 0.0777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04991 0.00208 0.00304 0.00391 0.00458 0.00965 0.01167 0.01415 0.01480 0.01537 0.01574 0.01641 0.01759 0.01829 0.01848 0.01912 0.01950 0.01985 0.02049 0.02109 0.02184 0.02269 0.02297 0.02321 0.02374 0.02529 0.02564 0.02646 0.02664 0.02702 0.02742 0.02801 0.02912 0.03267 0.03520 0.03749 0.03975 0.04019 0.04311 0.04380 0.05372 0.06031 0.06053 0.06101 0.06169 0.06401 0.08739 0.09272 0.10305 0.10469 0.11055 0.11276 0.11327 0.11423 0.11520 0.11657 0.11988 0.12141 0.12206 0.12232 0.12438 0.12492 0.13019 0.13717 0.14490 0.15848 0.16183 0.16341 0.16573 0.17287 0.17795 0.17903 0.18229 0.18766 0.19075 0.19097 0.19230 0.19383 0.19603 0.20209 0.20523 0.20910 0.21041 0.21296 0.22045 0.23542 0.24631 0.24988 0.26503 0.28445 0.29520 0.30329 0.31912 0.32555 0.32682 0.32880 0.32972 0.33013 0.33185 0.33562 0.33703 0.34211 0.34324 0.34686 0.34853 0.35013 0.35272 0.35512 0.35573 0.35640 0.35718 0.35891 0.35987 0.36030 0.36131 0.36322 0.36438 0.36607 0.37052 0.37687 0.39404 0.40132 0.42321 0.43958 0.44656 0.45922 0.46923 0.47267 0.50108 0.50619 0.50857 0.51847 1.12108 1.60561 2.56996 3.852064584e-08 -1.54607663e-07 Linear search 1 2 0.00027788 0.00000026 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.68635 2.58847 3.06716 2.61232 2.05224 2.67506 2.05107 2.65173 2.71185 2.64920 2.69720 2.60562 2.69355 2.62470 2.54708 2.64205 2.64987 2.58927 2.67890 2.71067 2.66545 2.74170 2.61071 2.04910 2.04819 3.03980 3.04280 2.75500 2.77499 2.78939 2.07072 2.07763 2.07070 2.07585 2.07260 2.06847 2.06696 2.06195 2.05942 2.06209 2.06770 2.05643 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-0.15885 -2.95392 0.14432 0.11324 -3.07170 0.18290 -3.05644 -2.77899 0.26486 -2.82312 0.06567 0.13552 3.02431 2.38420 -0.66774 -0.14176 2.82368 -3.03286 -0.06742 -2.95360 0.07727 -0.07182 2.95905 0.67721 -2.39503 -0.26486 2.80384 3.04867 -0.16581 -2.92286 0.15586 0.03930 3.11802 -3.04147 0.15945 0.17116 -2.91111 0.07316 -3.12841 -2.99920 0.08241 3.07675 -0.10781 -0.13337 2.96525 -0.05384 3.10345 3.02052 -0.10537 2.52848 -1.49947 -0.54750 1.70774 -0.06696 3.05904 3.13466 -0.02253 2.98816 -1.23657 0.84416 -0.87653 1.18193 -3.02052 1.06497 3.12342 -1.07903 1.25083 -2.97021 -0.82312 -1.15981 0.90234 3.04943 -3.06744 -1.00530 1.14179 1.30134 -2.91222 -0.81220 1.25328 -2.93812 -0.86934 -1.01264 1.07916 -3.13525 2.98165 -1.19713 0.91644 -1.02767 1.07674 -3.09288 -3.09939 -0.02868 -0.00120 3.06952 0.12017 -2.90257 -3.09164 0.16880 -0.12436 3.08759 2.89839 -0.17283 0.02838 -3.06940 3.09890 0.00111 -0.00001 0.00008 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00001 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0.00000 0.00001 2.68635 2.58848 3.06722 2.61232 2.05224 2.67507 2.05107 2.65173 2.71186 2.64919 2.69720 2.60565 2.69356 2.62470 2.54707 2.64206 2.64987 2.58927 2.67891 2.71066 2.66545 2.74173 2.61071 2.04910 2.04819 3.03985 3.04284 2.75418 2.77501 2.78941 2.07073 2.07763 2.07070 2.07585 2.07261 2.06847 2.06696 2.06195 2.05942 2.06209 2.06770 2.05643 2.05002 2.58028 2.05117 2.71103 2.71060 2.57919 2.05068 2.05086 1.82959 1.98676 2.21272 2.08108 2.14774 2.06822 2.06713 2.10701 2.09392 2.08020 2.04585 2.19374 2.04134 2.07692 2.10775 2.08416 2.18617 2.04404 2.04908 2.04732 2.11141 2.09622 2.02429 2.05423 2.12790 2.08762 2.09604 2.04926 2.13569 2.05391 2.03435 2.19300 2.05733 2.00865 2.21545 2.11525 2.08251 2.08388 2.10244 2.09665 2.08398 1.99841 2.01733 1.80523 2.02383 1.75539 1.81346 1.98894 1.97356 1.95230 1.95975 1.90842 1.98219 1.85820 1.88419 1.86471 1.90211 1.96168 1.97903 1.86350 1.86436 1.88724 1.95099 1.88788 1.90635 1.90018 1.91499 1.90273 1.89540 1.93133 1.90185 1.91619 1.89829 1.92024 2.07549 2.11402 2.09288 2.08533 2.12705 2.06869 2.05357 2.05323 2.17055 2.11621 2.07345 2.09138 2.12224 2.07074 2.08940 2.46816 0.03793 -3.11895 -3.02451 0.10179 -0.17390 3.06528 2.89505 -0.14895 0.51392 -1.90720 2.40646 -2.54469 1.31737 -0.65215 0.08464 -3.12640 -3.04167 0.03047 -0.07904 2.98792 3.13147 -0.08476 -0.04463 2.91468 -3.11823 -0.15891 -2.95385 0.14439 0.11328 -3.07167 0.18296 -3.05649 -2.77886 0.26488 -2.82303 0.06572 0.13553 3.02429 2.38404 -0.66781 -0.14178 2.82365 -3.03284 -0.06741 -2.95358 0.07728 -0.07184 2.95901 0.67727 -2.39499 -0.26487 2.80384 3.04867 -0.16581 -2.92284 0.15587 0.03931 3.11802 -3.04147 0.15942 0.17115 -2.91115 0.07316 -3.12841 -2.99921 0.08241 3.07674 -0.10783 -0.13339 2.96523 -0.05384 3.10346 3.02056 -0.10533 2.52848 -1.49954 -0.54753 1.70763 -0.06696 3.05905 3.13465 -0.02252 2.98758 -1.23717 0.84360 -0.87725 1.18119 -3.02123 1.06477 3.12321 -1.07921 1.25064 -2.97044 -0.82331 -1.15985 0.90226 3.04938 -3.06780 -1.00569 1.14143 1.30379 -2.90985 -0.80977 1.25352 -2.93787 -0.86908 -1.01231 1.07949 -3.13491 2.98207 -1.19672 0.91682 -1.02734 1.07706 -3.09258 -3.09939 -0.02867 -0.00120 3.06952 0.12018 -2.90253 -3.09163 0.16884 -0.12440 3.08757 2.89834 -0.17288 0.02840 -3.06938 3.09890 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000019 0.001486 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.804347e-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 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 46 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 47 1.4216 1.3698 1.6231 1.3824 1.086 1.4156 1.0854 1.4032 1.4351 1.4019 1.4273 1.3788 1.4254 1.3889 1.3479 1.3981 1.4023 1.3702 1.4176 1.4344 1.4105 1.4508 1.3815 1.0843 1.0839 1.6086 1.6102 1.4579 1.4685 1.4761 1.0958 1.0994 1.0958 1.0985 1.0968 1.0946 1.0938 1.0911 1.0898 1.0912 1.0942 1.0882 1.0848 1.3654 1.0854 1.4346 1.4344 1.3648 1.0852 1.0853 0.968 -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 = 0.0001|-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 = -0.0001|-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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 47 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 46 113.8337 126.7724 119.2439 123.0564 118.5004 118.4375 120.7224 119.9729 119.1869 117.2187 125.6918 116.9603 118.9994 120.7649 119.4141 125.2573 117.1154 117.4043 117.3028 120.9755 120.1046 115.9836 117.6989 121.9194 119.6122 120.0952 117.4133 122.3663 117.6803 116.5596 125.6497 117.8758 115.0865 126.9367 121.1949 119.3194 119.3975 120.4616 120.1289 119.4034 114.5001 115.5847 103.4532 115.9635 100.572 103.8778 113.9595 113.0792 111.8594 112.2863 109.3436 113.5703 106.4673 107.9569 106.8394 108.9837 112.3962 113.3862 106.7715 106.8211 108.1316 111.7851 108.1669 109.2257 108.8714 109.7208 109.018 108.5976 110.6586 108.9684 109.7898 108.7629 110.0218 118.9165 121.1246 119.9131 119.4808 121.8706 118.5274 117.6611 117.6415 124.3632 121.2502 118.8002 119.8271 121.5956 118.6444 119.7137 141.4419 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 1 21 25 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 47 47 47 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 46 46 46 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 2.1727 -178.7024 -173.3024 5.8224 -9.9612 175.6248 165.8856 -8.5284 29.4678 -109.2631 137.909 -145.7881 75.481 -37.3469 4.8484 -179.1297 -174.277 1.745 -4.5279 171.1975 179.4192 -4.8554 -2.556 167.0043 -178.6616 -9.1014 -169.2469 8.269 6.4884 -175.9956 10.4793 -175.1213 -159.2241 15.1753 -161.7529 3.7629 7.7646 173.2803 136.6044 -38.2589 -8.1221 161.7851 -173.7699 -3.8628 -169.2289 4.4275 -4.1152 169.5411 38.8013 -137.2254 -15.1754 160.6483 174.6759 -9.5004 -167.4673 8.93 2.252 178.6493 -174.2632 9.1356 9.8069 -166.7942 4.192 -179.2447 -171.8418 4.7215 176.285 -6.1773 -7.6416 169.8961 -3.085 177.8147 173.0632 -6.0371 144.8712 -85.9132 -31.3694 97.8462 -3.8367 175.27 179.6026 -1.2906 171.2088 -70.8504 48.3668 -50.2212 67.7196 -173.0632 61.0182 178.959 -61.8238 71.6672 -170.1808 -47.1612 -66.452 51.7 174.7196 -175.7516 -57.5996 65.42 74.561 -166.8577 -46.5356 71.8074 -168.3417 -49.8093 -58.0198 61.8312 -179.6364 170.836 -68.5904 52.5081 -58.8812 61.6924 -177.2091 -177.5821 -1.643 -0.0687 175.8705 6.8853 -166.3049 -177.1382 9.6717 -7.1256 176.9061 166.0658 -9.9025 1.6262 -175.8637 177.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 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 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 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 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 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. 47 1 No pseudopotential on this center. 47 47 47 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 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:47nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;s19;/rC:-2.2135,1.5564,.8004;-1.0807,1.7493,1.6383;-.1497,2.7513,1.4325;-.3388,3.7178,.4151;-1.4443,3.546,-.4317;-2.2565,2.4171,-.2627;-.9512,1.0915,2.4929;.7017,2.8453,2.0992;-1.8896,4.6099,-1.2744;-3.2758,2.2323,-1.1803;-3.2264,4.5366,-1.764;-3.9325,3.351,-1.5381;-3.905,5.6635,-2.2479;-5.2994,3.2979,-1.5766;-5.3067,5.5568,-2.4409;-5.9967,4.4179,-2.0735;-5.8553,6.4079,-2.8285;-7.077,4.3989,-2.1576;-3.4783,.5501,1.0388;-5.8779,2.086,-1.0058;-3.7571,.2276,2.598;-4.6814,-.3455,2.7403;-2.9447,-.3873,3.0109;-3.8245,1.1256,3.2242;-3.4834,-.7484,.0696;-2.6587,-1.4205,.3428;-4.4091,-1.3315,.1626;-3.3498,-.4988,-.9891;-7.153,2.313,-.3019;-7.9581,2.5329,-1.0057;-7.3981,1.4068,.253;-7.0312,3.1404,.3959;-5.9783,.9761,-1.9819;-6.2743,.0726,-1.4476;-6.7155,1.2178,-2.7507;-5.0003,.8175,-2.431;-3.1244,6.854,-2.4221;-3.5932,7.7315,-2.8544;-1.8255,6.9121,-2.0036;-1.2725,7.8401,-2.1094;-1.1908,5.8083,-1.3422;.0452,5.8999,-.6192;.4407,4.909,.2325;.6346,6.8071,-.7029;1.343,5.036,.8221;-5.0971,1.6569,-.1187;-4.5657,1.2888,.6553; 0.000000 1.422174 0.000000 2.467173 1.383233 0.000000 2.887059 2.433521 1.415972 0.000000 2.463396 2.765033 2.404746 1.403158 0.000000 1.368537 2.332872 2.724692 2.414306 1.400898 0.000000 2.161989 1.086159 2.126476 3.404399 3.849803 3.324811 0.000000 3.441987 2.142659 1.085519 2.163420 3.391514 3.809634 2.441921 0.000000 3.705855 4.161838 3.715958 2.460674 1.428323 2.442585 5.239426 4.605410 0.000000 2.347001 3.605030 4.107138 3.657616 2.374958 1.383885 4.494174 5.191542 2.753769 0.000000 4.060040 4.893777 4.782369 3.709084 2.435594 2.772537 5.930144 5.763303 1.425574 2.377597 0.000000 3.412336 4.559366 4.847051 4.106664 2.730068 2.303877 5.499314 5.912916 2.414154 1.345607 1.398375 0.000000 5.387114 6.196754 6.010659 4.857462 3.719812 4.146950 7.218202 6.932649 2.473835 3.648043 1.401564 2.419110 0.000000 4.266756 5.525463 5.989381 5.361988 4.029111 3.429465 6.351013 7.051963 3.666016 2.321037 2.422186 1.368426 2.826821 0.000000 6.006395 6.999705 7.033390 6.018211 4.795624 4.889360 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0.2966646 0.2485833 0.1456220 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 138 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 1.55D-01 5.14D-02. AX will form 46 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 1.18D-02 1.78D-02. 138 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 4.89D-04 2.99D-03. 138 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 6.49D-06 3.00D-04. 138 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 6.63D-08 2.24D-05. 138 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 6.19D-10 1.58D-06. 137 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 4.65D-12 1.28D-07. 65 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 2.88D-14 1.04D-08. 2 vectors produced by pass 8 Test12= 5.26D-14 1.00D-09 XBig12= 2.03D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1032 with 144 vectors. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 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 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|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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|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 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 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|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 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|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 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|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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88465 0.24601 0.22163 0.16326 0.75739 0.56352 0.50966 0.41433 0.47890 0.21579 0.16442 0.33781 -0.20335 -0.15323 -0.08328 -0.05904 0.00514 0.01039 0.00887 0.01194 0.01980 1.10447 0.88469 0.23575 0.22587 0.16999 0.75622 0.52782 0.51799 0.42983 0.47046 0.18188 0.24506 0.36481 -0.17713 0.01839 0.06462 0.00564 0.00403 0.01037 0.00661 0.01714 0.02160 1.10440 0.88472 0.23722 0.22366 0.17709 0.75162 0.52975 0.51237 0.44675 0.46207 0.14991 0.24074 0.36953 0.20570 -0.00071 0.07195 0.04518 0.00396 0.01083 0.00488 0.01680 0.02051 1.10439 0.88482 0.23185 0.23153 0.17360 0.75841 0.53228 0.53013 0.44993 0.36485 0.16548 0.22141 0.34524 -0.20278 -0.01796 0.02103 -0.03171 0.00566 0.01190 0.01077 0.02349 0.02288 1.10429 0.88476 0.23410 0.23404 0.18006 0.75445 0.53114 0.53442 0.46432 0.35792 0.12185 0.18513 0.35831 -0.27707 -0.04939 0.01545 -0.06066 0.00539 0.01146 0.01089 0.02400 0.02025 1.10454 0.88451 0.24147 0.19611 0.18763 0.76029 0.53576 0.47003 0.46731 0.43741 0.19171 0.06943 0.31652 -0.14480 0.54777 0.26848 0.05056 0.01105 0.01531 0.02067 0.03849 0.03364 0.27311 0.49059 0.04438 -0.05921 0.00778 0.01017 0.00640 0.27187 0.49600 0.04355 -0.03045 0.00567 0.01255 0.00661 1.10434 0.88474 0.23934 0.22903 0.17436 0.75590 0.53788 0.53050 0.45159 0.40281 0.18245 0.19515 0.35928 -0.33674 0.01986 0.03582 0.10032 0.00501 0.01225 0.01049 0.02217 0.02533 1.08446 0.90860 0.36121 0.26464 0.35161 0.98610 0.75225 0.59848 0.73434 0.87204 0.55909 0.33069 0.57796 -0.09607 -0.14674 -0.07753 -0.05710 0.00224 0.00235 0.00408 0.00241 0.00535 1.10429 0.88473 0.23315 0.23572 0.18038 0.75513 0.52971 0.53699 0.46541 0.36620 0.14127 0.19422 0.34914 -0.34625 -0.02933 -0.05505 -0.07018 0.00553 0.01069 0.01165 0.02527 0.01942 1.10448 0.88452 0.24405 0.20398 0.18429 0.76161 0.54083 0.48123 0.46120 0.40379 0.17419 0.06270 0.27416 -0.20153 0.44551 0.33374 0.07029 0.01357 0.01711 0.02299 0.03347 0.03721 1.10440 0.88481 0.23305 0.23041 0.17264 0.75914 0.53484 0.52879 0.44799 0.35823 0.15402 0.21864 0.33972 -0.22029 -0.16362 0.05290 -0.03948 0.00575 0.01264 0.01041 0.02271 0.02340 1.10436 0.88471 0.19843 0.23995 0.20004 0.74541 0.47767 0.53773 0.49110 0.40922 0.03799 0.14018 0.39995 0.14831 0.03504 -0.06238 -0.07603 0.00815 0.01204 0.01106 0.02582 0.02997 1.10440 0.88474 0.23442 0.22523 0.17798 0.75155 0.52638 0.51647 0.44908 0.46056 0.14992 0.25586 0.36228 0.33873 -0.10670 0.14997 0.03158 0.00404 0.01112 0.00510 0.01699 0.01972 1.10440 0.88469 0.23747 0.22278 0.17765 0.75222 0.53135 0.51067 0.44663 0.46853 0.18772 0.20763 0.37192 0.15396 -0.04172 0.00285 0.04694 0.00441 0.01119 0.00689 0.01432 0.02073 0.27140 0.49338 0.03181 -0.03007 0.00590 0.01244 0.00668 0.27133 0.49160 0.03750 -0.04113 0.00758 0.01101 0.00675 1.13248 0.85472 0.18002 0.09295 0.18248 0.62324 0.40593 0.25048 0.40803 0.23990 0.10187 0.12653 0.11430 0.33015 0.07462 0.00744 0.08802 0.02909 0.02976 0.02169 0.03256 0.01388 1.09546 0.89591 0.23641 0.30038 0.24171 0.85006 0.56274 0.66674 0.57235 0.75409 0.34790 0.56338 0.36631 -0.34690 -0.07153 -0.02780 -0.06112 0.00819 0.00951 0.00596 0.00700 0.00559 1.10427 0.88492 0.21321 0.21190 0.21955 0.72768 0.50179 0.50160 0.51757 0.50952 0.36298 0.36259 0.36244 0.13307 0.01960 -0.01389 -0.02594 0.00917 0.00712 0.00287 0.01067 0.00328 0.27021 0.48738 0.07124 -0.00838 0.01143 0.00634 0.00583 0.26797 0.48791 0.07325 0.01383 0.00549 0.01214 0.00632 0.27032 0.48579 0.06456 -0.02200 0.00718 0.00540 0.01091 1.10428 0.88490 0.21310 0.20782 0.22335 0.72939 0.50195 0.49218 0.52630 0.50086 0.36088 0.36200 0.36464 0.15617 0.00554 0.03766 -0.03827 0.00575 0.00524 0.00890 0.00841 0.00508 0.26809 0.48748 0.06585 -0.00778 0.00550 0.01102 0.00728 0.27048 0.48932 0.07134 0.01214 0.01137 0.00596 0.00616 0.27138 0.48009 0.08411 -0.03150 0.00718 0.00748 0.00919 1.10435 0.88488 0.21920 0.21782 0.20131 0.73720 0.52084 0.51744 0.48682 0.50549 0.32037 0.29907 0.22708 0.13499 0.02068 -0.00259 -0.04236 0.01455 0.01394 0.00938 0.01364 0.00873 0.27220 0.47521 0.04131 0.00823 0.00471 0.01291 0.00383 0.27151 0.47384 0.02115 0.01703 0.01155 0.00593 0.00393 0.27150 0.47226 0.00380 -0.00959 0.00664 0.00454 0.01022 1.10438 0.88479 0.21731 0.22777 0.19134 0.74176 0.51686 0.53573 0.46980 0.49016 0.30744 0.34280 0.19303 0.08158 0.01289 0.02086 -0.04806 0.01399 0.01424 0.01230 0.01218 0.00723 0.27192 0.47428 0.02122 -0.00344 0.01192 0.00618 0.00332 0.27165 0.47740 0.02755 -0.00863 0.00438 0.01263 0.00410 0.27198 0.46222 0.01114 0.00958 0.00632 0.00767 0.00812 1.10441 0.88471 0.22745 0.23614 0.17343 0.75444 0.52219 0.52606 0.43950 0.45326 0.16326 0.21945 0.37170 0.05825 -0.05290 0.05569 0.03641 0.00372 0.00874 0.00678 0.01921 0.01860 0.27151 0.49392 0.03456 -0.02559 0.00679 0.01173 0.00630 1.10444 0.88468 0.23108 0.23507 0.16881 0.75694 0.52310 0.52942 0.43006 0.45393 0.25590 0.13732 0.36155 0.03713 0.07681 -0.02891 0.04294 0.00403 0.00393 0.01183 0.02210 0.01586 0.27164 0.49377 0.03370 -0.02802 0.01460 0.00416 0.00586 1.10438 0.88483 0.23482 0.23037 0.17271 0.75657 0.53337 0.53241 0.44905 0.38019 0.23620 0.13197 0.35618 -0.04443 -0.01173 -0.13672 -0.07615 0.00495 0.00992 0.01210 0.02448 0.02241 1.10441 0.88470 0.23072 0.23395 0.17225 0.75424 0.52122 0.52774 0.43745 0.45572 0.25851 0.13583 0.37260 0.01640 0.09467 -0.04943 0.04822 0.00391 0.00393 0.01135 0.02230 0.01579 1.10443 0.88469 0.22953 0.23622 0.16966 0.75661 0.52549 0.52643 0.43139 0.44745 0.16318 0.21861 0.36543 0.01429 0.03446 0.03642 0.03537 0.00369 0.00945 0.00657 0.01947 0.01858 0.27171 0.49417 0.03666 -0.02596 0.01450 0.00418 0.00608 0.27165 0.49410 0.03482 -0.02955 0.00646 0.01212 0.00608 0.19453 0.38845 0.12195 0.15191 0.00236 0.04086 0.00398 0.26267 0.58088 0.27367 -0.33706 0.00171 0.00970 0.00303 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 47 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H H H 0.380894 -0.086104 -0.468902 0.162807 0.354896 -0.703893 0.226789 0.194198 0.058108 -0.020473 0.451879 -0.553397 0.328890 0.001293 -0.569410 -0.323239 0.208466 0.215358 -0.340144 0.017654 -0.625974 0.155937 0.133088 0.177850 -0.666126 0.162550 0.133224 0.172066 -0.412829 0.181603 0.195064 0.240617 -0.350369 0.214604 0.210928 0.222975 -0.230495 0.200783 -0.258025 0.204285 0.192129 -0.256493 -0.237413 0.198667 0.204314 0.095969 0.205398 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 83 84 85 86 87 88 89 90 91 92 O O O O O V V V V V -0.340899 -0.335162 -0.325802 -0.289856 -0.270823 0.002504 0.011718 0.034816 0.041565 0.044574 1.227777 1.230468 1.335574 1.267951 1.428875 1.369955 1.357818 0.172699 0.623171 0.577184 1.002013819378D+03 -0.5098 -6.8605 1.2964 7.0005 -135.7758 -133.3324 -155.6974 -19.4290 -1.5829 -2.4847 5.8260 8.2695 -14.0955 -19.4290 -1.5829 -2.4847 -55.8557 -64.3587 -3.7184 -9.2376 -75.7808 11.6947 12.1718 -22.6891 20.6322 -6.2756 -5240.4445 -4185.2531 -594.4456 -290.4204 -45.5396 -168.5546 -40.3801 -1.9544 -11.6751 -1572.7495 -1105.4990 -907.7443 -27.5851 -37.5521 -65.7827 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me_naphtoxanthene_ts1 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 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 46 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 47 1.4216 1.3698 1.6231 1.3824 1.086 1.4156 1.0854 1.4032 1.4351 1.4019 1.4273 1.3788 1.4254 1.3889 1.3479 1.3981 1.4023 1.3702 1.4176 1.4344 1.4105 1.4508 1.3815 1.0843 1.0839 1.6086 1.6102 1.4579 1.4685 1.4761 1.0958 1.0994 1.0958 1.0985 1.0968 1.0946 1.0938 1.0911 1.0898 1.0912 1.0942 1.0882 1.0848 1.3654 1.0854 1.4346 1.4344 1.3648 1.0852 1.0853 0.968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 47 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 46 113.8337 126.7724 119.2439 123.0564 118.5004 118.4375 120.7224 119.9729 119.1869 117.2187 125.6918 116.9603 118.9994 120.7649 119.4141 125.2573 117.1154 117.4043 117.3028 120.9755 120.1046 115.9836 117.6989 121.9194 119.6122 120.0952 117.4133 122.3663 117.6803 116.5596 125.6497 117.8758 115.0865 126.9367 121.1949 119.3194 119.3975 120.4616 120.1289 119.4034 114.5001 115.5847 103.4532 115.9635 100.572 103.8778 113.9595 113.0792 111.8594 112.2863 109.3436 113.5703 106.4673 107.9569 106.8394 108.9837 112.3962 113.3862 106.7715 106.8211 108.1316 111.7851 108.1669 109.2257 108.8714 109.7208 109.018 108.5976 110.6586 108.9684 109.7898 108.7629 110.0218 118.9165 121.1246 119.9131 119.4808 121.8706 118.5274 117.6611 117.6415 124.3632 121.2502 118.8002 119.8271 121.5956 118.6444 119.7137 141.4419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 1 21 25 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 47 47 47 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 46 46 46 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 2.1727 -178.7024 -173.3024 5.8224 -9.9612 175.6248 165.8856 -8.5284 29.4678 -109.2631 137.909 -145.7881 75.481 -37.3469 4.8484 -179.1297 -174.277 1.745 -4.5279 171.1975 179.4192 -4.8554 -2.556 167.0043 -178.6616 -9.1014 -169.2469 8.269 6.4884 -175.9956 10.4793 -175.1213 -159.2241 15.1753 -161.7529 3.7629 7.7646 173.2803 136.6044 -38.2589 -8.1221 161.7851 -173.7699 -3.8628 -169.2289 4.4275 -4.1152 169.5411 38.8013 -137.2254 -15.1754 160.6483 174.6759 -9.5004 -167.4673 8.93 2.252 178.6493 -174.2632 9.1356 9.8069 -166.7942 4.192 -179.2447 -171.8418 4.7215 176.285 -6.1773 -7.6416 169.8961 -3.085 177.8147 173.0632 -6.0371 144.8712 -85.9132 -31.3694 97.8462 -3.8367 175.27 179.6026 -1.2906 171.2088 -70.8504 48.3668 -50.2212 67.7196 -173.0632 61.0182 178.959 -61.8238 71.6672 -170.1808 -47.1612 -66.452 51.7 174.7196 -175.7516 -57.5996 65.42 74.561 -166.8577 -46.5356 71.8074 -168.3417 -49.8093 -58.0198 61.8312 -179.6364 170.836 -68.5904 52.5081 -58.8812 61.6924 -177.2091 -177.5821 -1.643 -0.0687 175.8705 6.8853 -166.3049 -177.1382 9.6717 -7.1256 176.9061 166.0658 -9.9025 1.6262 -175.8637 177.5536 0.0638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11212 0.00182 0.00220 0.00282 0.00360 0.00466 0.00907 0.01042 0.01392 0.01472 0.01547 0.01641 0.01700 0.01770 0.01805 0.01848 0.01899 0.01975 0.02040 0.02075 0.02161 0.02243 0.02271 0.02291 0.02323 0.02372 0.02520 0.02587 0.02638 0.02653 0.02719 0.02739 0.02815 0.02926 0.03205 0.03586 0.03782 0.04029 0.04065 0.04344 0.04710 0.05869 0.06063 0.06106 0.06121 0.06177 0.08262 0.09004 0.10445 0.10599 0.10869 0.11269 0.11317 0.11369 0.11460 0.11634 0.11779 0.11994 0.12153 0.12239 0.12396 0.12403 0.12954 0.13624 0.14102 0.15850 0.16206 0.16443 0.16727 0.17209 0.17681 0.18002 0.18563 0.18916 0.19138 0.19167 0.19264 0.19432 0.19662 0.20301 0.20609 0.20945 0.21071 0.21975 0.22112 0.24046 0.24600 0.24912 0.26436 0.28404 0.29461 0.30162 0.32028 0.32640 0.32830 0.33107 0.33144 0.33270 0.33324 0.33757 0.33815 0.33988 0.34069 0.34527 0.34695 0.34960 0.35131 0.35551 0.35572 0.35681 0.35735 0.35911 0.35995 0.36049 0.36227 0.36267 0.36496 0.36611 0.37084 0.37761 0.39483 0.40361 0.42103 0.43955 0.44517 0.45811 0.46666 0.46949 0.50012 0.50172 0.50955 0.51875 0.78670 1.00326 1.61425 R51 R28 A89 A2 A33 1 -0.83929 0.24965 -0.13849 -0.10742 0.08640 A45 R22 D50 D39 A3 Angle between quadratic step and forces= 84.67 degrees. 1 2 0.00057331 0.00000060 0.00000056 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.68635 2.58847 3.06716 2.61232 2.05224 2.67506 2.05107 2.65173 2.71185 2.64920 2.69720 2.60562 2.69355 2.62470 2.54708 2.64205 2.64987 2.58927 2.67890 2.71067 2.66545 2.74170 2.61071 2.04910 2.04819 3.03980 3.04280 2.75500 2.77499 2.78939 2.07072 2.07763 2.07070 2.07585 2.07260 2.06847 2.06696 2.06195 2.05942 2.06209 2.06770 2.05643 2.05002 2.58027 2.05117 2.71103 2.71059 2.57919 2.05068 2.05086 1.82931 1.98677 2.21260 2.08120 2.14774 2.06822 2.06712 2.10700 2.09392 2.08020 2.04585 2.19374 2.04134 2.07693 2.10774 2.08417 2.18615 2.04405 2.04909 2.04732 2.11142 2.09622 2.02430 2.05423 2.12790 2.08763 2.09606 2.04925 2.13569 2.05391 2.03435 2.19300 2.05732 2.00864 2.21546 2.11525 2.08252 2.08388 2.10245 2.09665 2.08398 1.99840 2.01733 1.80560 2.02394 1.75531 1.81301 1.98897 1.97361 1.95232 1.95977 1.90841 1.98217 1.85821 1.88420 1.86470 1.90212 1.96168 1.97896 1.86351 1.86438 1.88725 1.95102 1.88787 1.90635 1.90017 1.91499 1.90272 1.89539 1.93136 1.90186 1.91619 1.89827 1.92024 2.07548 2.11402 2.09288 2.08533 2.12704 2.06869 2.05357 2.05323 2.17055 2.11622 2.07345 2.09138 2.12224 2.07074 2.08940 2.46863 0.03792 -3.11895 -3.02470 0.10162 -0.17385 3.06523 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0.2966646 0.2485833 0.1456220 1 -1006.31236621 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 2.22D+02 6.69D+00. AX will form 46 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 2.25D+01 4.45D-01. 141 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 7.21D-01 1.21D-01. 141 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 9.13D-03 1.05D-02. 141 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 9.36D-05 7.01D-04. 141 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 7.73D-07 4.89D-05. 141 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 5.48D-09 3.84D-06. 66 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 3.51D-11 3.23D-07. 4 vectors produced by pass 8 Test12= 5.26D-14 1.00D-09 XBig12= 2.48D-13 3.04D-08. 3 vectors produced by pass 9 Test12= 5.26D-14 1.00D-09 XBig12= 1.69D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1060 with 144 vectors. Isotropic polarizability for W= 0.000000 349.84 Bohr**3. 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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 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 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 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 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 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 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 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 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 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 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 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 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|11 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|12 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|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 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|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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|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 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 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|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 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|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 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|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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88465 0.24601 0.22163 0.16326 0.75739 0.56352 0.50966 0.41433 0.47890 0.21579 0.16442 0.33781 -0.20335 -0.15323 -0.08328 -0.05904 0.00514 0.01039 0.00887 0.01194 0.01980 1.10447 0.88469 0.23575 0.22587 0.16999 0.75622 0.52782 0.51799 0.42983 0.47046 0.18188 0.24506 0.36481 -0.17713 0.01839 0.06462 0.00564 0.00403 0.01037 0.00661 0.01714 0.02160 1.10440 0.88472 0.23722 0.22366 0.17709 0.75162 0.52975 0.51237 0.44675 0.46207 0.14991 0.24074 0.36953 0.20570 -0.00071 0.07195 0.04518 0.00396 0.01083 0.00488 0.01680 0.02051 1.10439 0.88482 0.23185 0.23153 0.17360 0.75841 0.53228 0.53013 0.44993 0.36485 0.16548 0.22141 0.34524 -0.20278 -0.01796 0.02103 -0.03171 0.00566 0.01190 0.01077 0.02349 0.02288 1.10429 0.88476 0.23410 0.23404 0.18006 0.75445 0.53114 0.53442 0.46432 0.35792 0.12185 0.18513 0.35831 -0.27707 -0.04939 0.01545 -0.06066 0.00539 0.01146 0.01089 0.02400 0.02025 1.10454 0.88451 0.24147 0.19611 0.18763 0.76029 0.53576 0.47003 0.46731 0.43741 0.19171 0.06943 0.31652 -0.14480 0.54777 0.26848 0.05056 0.01105 0.01531 0.02067 0.03849 0.03364 0.27311 0.49059 0.04438 -0.05921 0.00778 0.01017 0.00640 0.27187 0.49600 0.04355 -0.03045 0.00567 0.01255 0.00661 1.10434 0.88474 0.23934 0.22903 0.17436 0.75590 0.53788 0.53050 0.45159 0.40281 0.18245 0.19515 0.35928 -0.33674 0.01986 0.03582 0.10032 0.00501 0.01225 0.01049 0.02217 0.02533 1.08446 0.90860 0.36121 0.26464 0.35161 0.98610 0.75225 0.59848 0.73434 0.87204 0.55909 0.33069 0.57796 -0.09607 -0.14674 -0.07753 -0.05710 0.00224 0.00235 0.00408 0.00241 0.00535 1.10429 0.88473 0.23315 0.23572 0.18038 0.75513 0.52971 0.53699 0.46541 0.36620 0.14127 0.19422 0.34914 -0.34625 -0.02933 -0.05505 -0.07018 0.00553 0.01069 0.01165 0.02527 0.01942 1.10448 0.88452 0.24405 0.20398 0.18429 0.76161 0.54083 0.48123 0.46120 0.40379 0.17419 0.06270 0.27416 -0.20153 0.44551 0.33374 0.07029 0.01357 0.01711 0.02299 0.03347 0.03721 1.10440 0.88481 0.23305 0.23041 0.17264 0.75914 0.53484 0.52879 0.44799 0.35823 0.15402 0.21864 0.33972 -0.22029 -0.16362 0.05290 -0.03948 0.00575 0.01264 0.01041 0.02271 0.02340 1.10436 0.88471 0.19843 0.23995 0.20004 0.74541 0.47767 0.53773 0.49110 0.40922 0.03799 0.14018 0.39995 0.14831 0.03504 -0.06238 -0.07603 0.00815 0.01204 0.01106 0.02582 0.02997 1.10440 0.88474 0.23442 0.22523 0.17798 0.75155 0.52638 0.51647 0.44908 0.46056 0.14992 0.25586 0.36228 0.33873 -0.10670 0.14997 0.03158 0.00404 0.01112 0.00510 0.01699 0.01972 1.10440 0.88469 0.23747 0.22278 0.17765 0.75222 0.53135 0.51067 0.44663 0.46853 0.18772 0.20763 0.37192 0.15396 -0.04172 0.00285 0.04694 0.00441 0.01119 0.00689 0.01432 0.02073 0.27140 0.49338 0.03181 -0.03007 0.00590 0.01244 0.00668 0.27133 0.49160 0.03750 -0.04113 0.00758 0.01101 0.00675 1.13248 0.85472 0.18002 0.09295 0.18248 0.62324 0.40593 0.25048 0.40803 0.23990 0.10187 0.12653 0.11430 0.33015 0.07462 0.00744 0.08802 0.02909 0.02976 0.02169 0.03256 0.01388 1.09546 0.89591 0.23641 0.30038 0.24171 0.85006 0.56274 0.66674 0.57235 0.75409 0.34790 0.56338 0.36631 -0.34690 -0.07153 -0.02780 -0.06112 0.00819 0.00951 0.00596 0.00700 0.00559 1.10427 0.88492 0.21321 0.21190 0.21955 0.72768 0.50179 0.50160 0.51757 0.50952 0.36298 0.36259 0.36244 0.13307 0.01960 -0.01389 -0.02594 0.00917 0.00712 0.00287 0.01067 0.00328 0.27021 0.48738 0.07124 -0.00838 0.01143 0.00634 0.00583 0.26797 0.48791 0.07325 0.01383 0.00549 0.01214 0.00632 0.27032 0.48579 0.06456 -0.02200 0.00718 0.00540 0.01091 1.10428 0.88490 0.21310 0.20782 0.22335 0.72939 0.50195 0.49218 0.52630 0.50086 0.36088 0.36200 0.36464 0.15617 0.00554 0.03766 -0.03827 0.00575 0.00524 0.00890 0.00841 0.00508 0.26809 0.48748 0.06585 -0.00778 0.00550 0.01102 0.00728 0.27048 0.48932 0.07134 0.01214 0.01137 0.00596 0.00616 0.27138 0.48009 0.08411 -0.03150 0.00718 0.00748 0.00919 1.10435 0.88488 0.21920 0.21782 0.20131 0.73720 0.52084 0.51744 0.48682 0.50549 0.32037 0.29907 0.22708 0.13499 0.02068 -0.00259 -0.04236 0.01455 0.01394 0.00938 0.01364 0.00873 0.27220 0.47521 0.04131 0.00823 0.00471 0.01291 0.00383 0.27151 0.47384 0.02115 0.01703 0.01155 0.00593 0.00393 0.27150 0.47226 0.00380 -0.00959 0.00664 0.00454 0.01022 1.10438 0.88479 0.21731 0.22777 0.19134 0.74176 0.51686 0.53573 0.46980 0.49016 0.30744 0.34280 0.19303 0.08158 0.01289 0.02086 -0.04806 0.01399 0.01424 0.01230 0.01218 0.00723 0.27192 0.47428 0.02122 -0.00344 0.01192 0.00618 0.00332 0.27165 0.47740 0.02755 -0.00863 0.00438 0.01263 0.00410 0.27198 0.46222 0.01114 0.00958 0.00632 0.00767 0.00812 1.10441 0.88471 0.22745 0.23614 0.17343 0.75444 0.52219 0.52606 0.43950 0.45326 0.16326 0.21945 0.37170 0.05825 -0.05290 0.05569 0.03641 0.00372 0.00874 0.00678 0.01921 0.01860 0.27151 0.49392 0.03456 -0.02559 0.00679 0.01173 0.00630 1.10444 0.88468 0.23108 0.23507 0.16881 0.75694 0.52310 0.52942 0.43006 0.45393 0.25590 0.13732 0.36155 0.03713 0.07681 -0.02891 0.04294 0.00403 0.00393 0.01183 0.02210 0.01586 0.27164 0.49377 0.03370 -0.02802 0.01460 0.00416 0.00586 1.10438 0.88483 0.23482 0.23037 0.17271 0.75657 0.53337 0.53241 0.44905 0.38019 0.23620 0.13197 0.35618 -0.04443 -0.01173 -0.13672 -0.07615 0.00495 0.00992 0.01210 0.02448 0.02241 1.10441 0.88470 0.23072 0.23395 0.17225 0.75424 0.52122 0.52774 0.43745 0.45572 0.25851 0.13583 0.37260 0.01640 0.09467 -0.04943 0.04822 0.00391 0.00393 0.01135 0.02230 0.01579 1.10443 0.88469 0.22953 0.23622 0.16966 0.75661 0.52549 0.52643 0.43139 0.44745 0.16318 0.21861 0.36543 0.01429 0.03446 0.03642 0.03537 0.00369 0.00945 0.00657 0.01947 0.01858 0.27171 0.49417 0.03666 -0.02596 0.01450 0.00418 0.00608 0.27165 0.49410 0.03482 -0.02955 0.00646 0.01212 0.00608 0.19453 0.38845 0.12195 0.15191 0.00236 0.04086 0.00398 0.26267 0.58088 0.27367 -0.33706 0.00171 0.00970 0.00303 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 47 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H H H 0.380894 -0.086104 -0.468902 0.162807 0.354896 -0.703893 0.226789 0.194198 0.058108 -0.020473 0.451879 -0.553397 0.328890 0.001293 -0.569410 -0.323239 0.208466 0.215358 -0.340144 0.017654 -0.625974 0.155937 0.133088 0.177850 -0.666126 0.162550 0.133224 0.172066 -0.412829 0.181603 0.195064 0.240617 -0.350369 0.214604 0.210928 0.222975 -0.230495 0.200783 -0.258025 0.204285 0.192129 -0.256493 -0.237413 0.198667 0.204314 0.095969 0.205398 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 33 37 39 41 42 43 C C C C C C C O C C C C C C B N C C C C C C C C C 0.380894 0.140685 -0.274704 0.162807 0.354896 -0.703893 0.058108 -0.020473 0.451879 -0.553397 0.328890 0.001293 -0.360944 -0.107881 -0.134746 0.113623 -0.159098 -0.198286 0.204455 0.298139 -0.029712 -0.053740 0.192129 -0.057825 -0.033099 -0.00000 426.228 5.629 431.942 -2.117 0.009 191.340 391.558 3.197 403.228 -3.070 -1.079 213.231 -1114.2230 -6.2865 -5.1199 -0.0006 -0.0004 0.0005 6.2972 48.2826 78.2519 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 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850.2901 860.1791 868.8911 874.3073 952.2707 963.6862 976.5429 989.9024 993.2843 999.0924 1005.6360 1007.7160 1031.9468 1064.5017 1070.9395 1099.0463 1123.7399 1132.2104 1146.7542 1171.0710 1175.8628 1184.6203 1200.2662 1209.5129 1212.4647 1220.3395 1240.1034 1244.5539 1256.2534 1284.7185 1316.8643 1323.7799 1325.3053 1326.5561 1369.4761 1391.4613 1407.0696 1439.2235 1447.0934 1448.4063 1453.4231 1464.9361 1465.5606 1469.4103 1470.0366 1473.7929 1476.7352 1480.7371 1482.4531 1487.2050 1493.5673 1499.3464 1508.0939 1516.8463 1533.2558 1542.6167 1562.1593 1661.1108 1667.2999 1673.3102 1688.9579 1719.1536 1795.4520 3004.9626 3009.4643 3048.3401 3050.8456 3068.2228 3071.8039 3090.7416 3099.5195 3131.8832 3136.5248 3162.5154 3174.8850 3178.3754 3181.1046 3182.7557 3193.7543 3195.8028 3199.4860 3202.0703 3213.6223 1.2150 3.6212 3.8756 4.5930 2.6249 3.8427 2.8385 2.7349 2.5991 1.7540 1.3738 1.6672 2.6431 1.5184 1.3388 1.3194 4.3562 3.3960 3.3017 4.2366 4.3338 2.8985 4.3536 4.7265 4.2558 5.2874 3.9170 3.5651 3.9992 3.6315 3.8543 3.3670 4.2756 4.1149 3.8196 4.7427 5.9224 4.7635 3.7381 4.5075 5.0305 5.1632 1.4548 2.5496 1.7860 2.6146 1.8452 2.5664 2.7837 1.9223 3.4509 1.4929 1.7376 2.7978 1.6780 4.3052 1.5089 2.9740 1.3401 2.8850 1.4678 1.3529 1.3364 1.5096 3.2178 1.6130 2.6981 2.2823 1.4441 2.5917 2.1480 1.3422 1.3548 1.9761 2.2504 1.5776 2.8768 2.3028 2.2581 2.0407 1.6164 2.5743 3.2897 1.4172 2.0054 1.3571 5.2340 4.5286 5.1364 1.2237 1.6524 1.2310 1.1328 2.4825 1.4286 1.1373 5.0815 1.6348 1.1704 1.2647 1.1164 1.5341 1.3466 1.3208 1.0443 1.1083 4.0337 5.2277 3.9644 7.4142 8.5616 6.7738 9.0380 8.5666 1.1024 1.0394 1.0383 1.0363 1.0370 1.0956 1.0969 1.1011 1.0986 1.1022 1.1021 1.1054 1.0869 1.1036 1.0871 1.0875 1.0951 1.0882 1.0965 1.0960 1.0952 0.8887 0.0050 0.0140 0.0264 0.0173 0.0353 0.0283 0.0392 0.0457 0.0400 0.0325 0.0435 0.0817 0.0484 0.0450 0.0521 0.1869 0.1603 0.1760 0.2395 0.3275 0.2397 0.3850 0.4814 0.4663 0.5994 0.4480 0.4639 0.5720 0.5538 0.6013 0.5663 0.8069 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3.5703 0.9598 6.7468 7.1100 9.1399 1.5369 7.2229 3.0579 2.8839 11.6626 9.1055 1.5445 2.3866 13.7777 1.2828 113.9269 7.1323 12.5488 22.0596 0.7948 1.5585 0.1839 0.3398 0.4635 31.5285 29.3178 13.2411 79.4552 62.0286 22.0274 71.2027 30.0651 3.4181 1.8168 34.4522 26.4253 14.9594 11.3252 9.0845 2.8914 1.6399 15.8102 125.7418 54.9793 60.3146 21.2624 34.0732 81.0564 77.3824 71.8490 25.4607 3.4197 4.8436 30.9847 25.5203 6.3288 6.4538 0.4412 17.2023 2.5178 0.9088 4.7281 27.5440 15.1914 19.4519 66.3905 17.7388 105.1677 21.7193 9.6721 5.3170 8.7611 2.7402 66.1147 14.3422 1840.1521 34.7864 57.2255 20.9567 54.9444 14.2770 85.6153 60.7388 60.7671 12.8632 12.9664 11.6128 6.8576 8.1568 0.8965 4.6682 38.7872 6.0457 33.3670 33.9418 12.6729 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 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