Gaussian 16 GINC-IRENE4207 PENASFRA cf3_dibenzofuran AS64L-G16RevC.02 6-Jun-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=300 346.97871919999983 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,32,33,20,37,38,39,34,35,36,21,3;31/E:(1,2)(15,16)(18,19,20,21,22,23);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0CCFFFFFF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;s33;s33;s33;s32;s32;s32;/rC:-1.1537,.4908,-.656;-.8783,1.8481,-.4538;-.0384,-.1873,-1.0532;.5984,1.9203,-.447;.9819,.5961,-.6613;1.5744,2.7749,.066;2.0808,-.005,-.0868;2.8023,2.2293,.4445;1.3668,3.8215,.2544;3.043,.847,.4439;3.5614,2.8834,.8566;3.9368,.4614,.9188;-1.9222,2.6235,.0457;-1.8036,3.6855,.227;-3.1032,1.9731,.412;-3.9183,2.5613,.8184;-3.2142,.576,.4026;-2.196,-.2316,-.1195;-4.0776,.1164,.8716;-1.8672,-1.7815,.1705;1.9088,-1.4321,.1422;2.1407,-2.2595,-1.0616;3.1987,-2.2422,-1.3359;1.8317,-3.2818,-.8414;1.5343,-1.8795,-1.8807;2.6547,-1.9414,1.3021;2.3246,-2.9628,1.4939;3.7318,-1.9429,1.1147;2.4306,-1.3251,2.1721;.5814,-1.6166,.4464;-.4022,-1.7601,.6893;-1.7208,-2.7996,-1.1197;-2.6618,-2.4526,1.4514;-3.9859,-2.4887,1.1909;-2.2087,-3.708,1.6544;-2.4407,-1.7102,2.5571;-.7816,-3.7319,-.853;-2.9044,-3.4064,-1.3506;-1.3567,-2.0934,-2.2111; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_dibenzofuran.log nprocshared=128 mem=30GB chk=cf3_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 cf3_dibenzofuran Add virtual bond connecting atoms H31 and H30 Dist= 1.93D+00. Add virtual bond connecting atoms H30 and N21 Dist= 2.60D+00. The following ModRedundant input section has been read: B 20 31 F B 30 31 F B 21 30 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 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 22 22 22 26 26 26 30 32 32 32 33 33 33 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 37 38 39 34 35 36 1.3996 1.3644 1.3769 1.4785 1.393 1.3447 1.3951 1.395 1.378 1.3959 1.0835 1.3905 1.4556 1.4031 1.0836 1.0831 1.0839 1.3971 1.0842 1.4016 1.4006 1.0848 1.6107 1.5544 1.65 1.65 1.479 1.4701 1.3743 1.0932 1.0904 1.0877 1.0904 1.0932 1.0896 1.0232 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|Frozen|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 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 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 18 18 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 37 37 38 20 20 20 34 34 35 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 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 33 33 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 37 38 39 38 39 39 34 35 36 35 36 36 111.2952 126.9742 118.127 104.154 116.3701 136.0257 104.2308 103.1483 136.9183 116.4645 112.9037 118.1928 124.6911 118.4013 121.4432 119.9311 116.3409 113.5154 128.4992 122.4056 118.9113 118.3354 119.0145 121.349 119.4863 121.5582 117.9278 120.3166 118.7661 121.9531 118.932 121.3143 118.8494 119.7028 113.1393 114.8679 129.5028 118.1012 115.6509 113.5031 113.7002 113.817 106.2946 111.6423 104.8648 105.5997 110.3129 108.4054 109.276 109.863 110.1813 108.762 108.0448 111.4188 109.2483 109.0934 109.0936 109.8933 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 21 21 30 30 31 31 2 2 -1 -2 180.6334 estimate D2E/DX2|estimate D2E/DX2 180.8057 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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 33 33 33 18 18 18 32 32 32 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 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 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 32 32 32 32 32 32 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 32 33 32 33 37 38 39 37 38 39 34 35 36 34 35 36 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -13.1684 -175.6084 144.7706 -17.6695 20.557 -139.5511 15.9474 -147.9032 172.5684 8.7178 0.6365 -156.2593 157.7251 0.8294 -179.542 5.5489 25.3766 -149.5325 -20.4209 137.628 12.3916 -143.9866 174.9699 18.5917 148.69 -25.8624 -6.0424 179.4052 -172.8029 -6.1521 -17.5611 149.0897 -6.0592 -179.1718 168.5782 -4.5345 4.1758 179.6971 -160.1292 15.3921 81.0473 -149.6038 -33.8007 -114.2831 15.0657 130.8688 7.1219 -168.4842 -179.7276 4.6663 178.9602 5.8163 3.9852 -169.1587 -7.3573 168.4299 179.5098 -4.703 -2.9061 158.0039 -178.658 -17.748 -72.09 148.6271 127.2686 -12.0144 145.4616 -94.5384 25.4616 -74.4223 45.5777 165.5777 65.4191 -174.5809 -54.5809 -75.7163 44.2837 164.2837 68.9145 -170.7533 -52.3624 -61.5243 58.8079 177.1988 -175.3929 -55.0607 63.3302 170.0466 -70.1286 51.4811 -59.5751 60.2498 -178.1405 53.8364 173.6612 -64.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00454 0.00629 0.00764 0.01081 0.01328 0.01750 0.01863 0.01883 0.01909 0.02077 0.02101 0.02116 0.02131 0.02139 0.02154 0.02164 0.02169 0.02268 0.02312 0.02450 0.02798 0.03194 0.03771 0.03882 0.04164 0.05464 0.05932 0.05951 0.06141 0.06212 0.06766 0.09721 0.09877 0.10222 0.10350 0.11353 0.15838 0.15886 0.15899 0.15938 0.15961 0.15979 0.15985 0.15996 0.15998 0.16002 0.16023 0.16047 0.17655 0.17831 0.18111 0.19539 0.19835 0.20150 0.20417 0.20861 0.21235 0.22049 0.22264 0.23054 0.23331 0.23852 0.23914 0.24461 0.25040 0.25393 0.25519 0.26176 0.32450 0.33722 0.34435 0.34446 0.34624 0.34764 0.34770 0.34860 0.35104 0.35398 0.35487 0.35532 0.35566 0.35575 0.35629 0.35687 0.35883 0.37110 0.37781 0.41333 0.42001 0.42495 0.43972 0.45460 0.45676 0.46236 0.46318 0.46946 0.47019 0.48746 0.49361 0.51421 0.53764 0.54710 0.55081 0.55176 0.55549 0.67074 0.91420 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 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 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 -1.07121661e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.64667 2.57433 2.60627 2.79565 2.63020 2.53681 2.63406 2.63609 2.60082 2.63928 2.04731 2.62634 2.75832 2.65143 2.04734 2.04650 2.04791 2.63980 2.04841 2.64573 2.65134 2.04843 3.03161 2.93733 3.06529 3.06208 2.80018 2.78315 2.59698 2.06416 2.05983 2.05554 2.05935 2.06464 2.05823 1.93355 2.56662 2.56708 2.56306 2.57056 2.55886 2.56840 1.93934 2.21652 2.06829 1.81836 2.03190 2.37988 1.82635 1.80087 2.39771 2.02712 1.97085 2.05746 2.18579 2.06776 2.12006 2.09181 2.03172 1.97924 2.24697 2.14026 2.07377 2.06367 2.07260 2.12175 2.08666 2.12284 2.05633 2.10116 2.07386 2.13072 2.07250 2.11900 2.07078 2.09125 1.96866 2.00254 2.26766 2.06099 1.99443 1.99503 1.97956 1.98626 1.85486 1.95279 1.81890 1.85566 1.91792 1.89350 1.90509 1.92090 1.92412 1.90189 1.88762 1.93543 1.90554 1.90630 1.90853 1.91999 1.99762 1.94430 1.98308 1.84619 1.83685 1.84306 1.96171 2.00138 1.95831 1.84597 1.84223 1.84183 3.18718 3.16607 -0.23005 -3.08438 2.53932 -0.31501 0.34914 -2.45558 0.29465 -2.56375 3.03988 0.18148 0.02182 -2.72447 2.78693 0.04064 -3.13211 0.09037 0.41883 -2.64187 -0.33941 2.43246 0.19790 -2.54191 3.04476 0.30495 2.61144 -0.43944 -0.09927 3.13304 -3.00797 -0.08461 -0.28608 2.63728 -0.10032 -3.12751 2.95206 -0.07513 0.06353 3.13397 -2.82048 0.24995 1.43339 -2.59085 -0.55467 -1.95944 0.29950 2.33569 0.12047 -2.95143 -3.13490 0.07638 3.13079 0.10932 0.06904 -2.95243 -0.12493 2.94610 3.13669 -0.07546 -0.06515 2.73915 -3.13537 -0.33108 -1.43909 2.42153 2.04508 -0.37749 2.79349 -1.39637 0.68266 -1.06737 1.02596 3.10499 1.13789 -3.03616 -0.93518 -1.31231 0.79683 2.89781 1.18308 -2.99925 -0.92894 -1.09272 1.00813 3.07845 -3.09057 -0.98972 1.08060 2.97866 -1.21472 0.90352 -1.03217 1.05763 -3.10731 0.94295 3.03275 -1.13219 -0.00004 -0.00075 -0.00071 0.00008 -0.00002 -0.00076 -0.00039 0.00001 -0.00138 0.00031 0.00000 -0.00002 -0.00031 0.00034 0.00000 -0.00001 0.00000 0.00019 0.00000 0.00020 0.00004 -0.00003 0.00022 -0.01956 -0.00011 0.00009 -0.00002 0.00000 -0.01535 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.01005 -0.00018 0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00044 0.00019 -0.00067 -0.00037 0.00000 0.00028 -0.00041 -0.00034 0.00028 -0.00001 0.00063 -0.00105 0.00031 -0.00026 0.00013 0.00011 0.00026 -0.00215 0.00186 -0.00008 0.00002 0.00004 -0.00031 0.00017 0.00015 0.00009 -0.00017 0.00007 0.00001 -0.00002 -0.00000 -0.00011 0.00004 0.00007 0.00003 -0.00062 0.00058 -0.00022 0.00008 0.00011 0.00009 0.00026 -0.00051 -0.00023 -0.00008 0.00046 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00019 -0.00016 -0.00018 0.00005 -0.00004 0.00016 -0.00006 0.00007 0.00002 -0.00004 0.00003 -0.00003 -0.00082 -0.00086 -0.00022 -0.00006 -0.00046 -0.00030 0.00015 0.00018 0.00028 0.00019 0.00025 0.00016 0.00014 0.00042 -0.00020 0.00009 -0.00007 0.00005 0.00033 0.00045 -0.00008 -0.00028 -0.00001 0.00054 -0.00012 0.00043 -0.00059 -0.00033 -0.00025 0.00002 -0.00000 0.00011 -0.00021 -0.00010 0.00000 0.00018 -0.00026 -0.00008 -0.00017 -0.00014 0.00033 0.00037 0.00032 0.00030 0.00068 0.00009 0.00008 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0.00003 0.00011 0.00001 0.00001 -0.00008 -0.00008 0.00007 0.00005 -0.00010 -0.00012 -0.00004 -0.00000 0.00015 0.00018 0.00002 -0.00006 -0.00006 0.00001 -0.00006 0.00001 0.00007 -0.00001 0.00005 -0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00007 -0.00005 0.00002 0.00003 0.00007 0.00006 0.00006 0.00006 -0.00007 -0.00010 -0.00004 -0.00006 -0.00009 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00038 0.00050 0.00035 0.00038 0.00050 0.00036 0.00034 0.00029 0.00032 0.00035 0.00030 0.00033 -0.00018 -0.00019 -0.00018 -0.00016 -0.00017 -0.00017 -0.00021 -0.00022 -0.00021 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 2.64671 2.57437 2.60626 2.79567 2.63017 2.53681 2.63407 2.63608 2.60083 2.63927 2.04731 2.62634 2.75832 2.65141 2.04735 2.04650 2.04791 2.63981 2.04841 2.64570 2.65137 2.04842 3.03165 2.93733 3.06543 3.06215 2.80018 2.78315 2.59698 2.06416 2.05983 2.05554 2.05935 2.06465 2.05823 1.93355 2.56642 2.56714 2.56316 2.57060 2.55883 2.56838 1.93932 2.21649 2.06831 1.81836 2.03192 2.37981 1.82635 1.80087 2.39767 2.02716 1.97086 2.05747 2.18573 2.06776 2.12006 2.09181 2.03173 1.97926 2.24694 2.14024 2.07379 2.06367 2.07261 2.12175 2.08665 2.12285 2.05633 2.10114 2.07385 2.13071 2.07252 2.11901 2.07079 2.09123 1.96867 2.00261 2.26758 2.06095 1.99443 1.99507 1.97954 1.98627 1.85484 1.95278 1.81890 1.85571 1.91793 1.89350 1.90507 1.92089 1.92413 1.90191 1.88762 1.93544 1.90555 1.90630 1.90852 1.91998 1.99774 1.94428 1.98299 1.84623 1.83686 1.84301 1.96170 2.00134 1.95830 1.84597 1.84226 1.84187 3.18719 3.16588 -0.23011 -3.08429 2.53918 -0.31501 0.34917 -2.45547 0.29466 -2.56374 3.03980 0.18140 0.02189 -2.72443 2.78683 0.04052 -3.13215 0.09037 0.41897 -2.64169 -0.33939 2.43240 0.19784 -2.54190 3.04470 0.30496 2.61151 -0.43945 -0.09922 3.13301 -3.00797 -0.08461 -0.28615 2.63721 -0.10039 -3.12756 2.95207 -0.07510 0.06360 3.13403 -2.82042 0.25001 1.43332 -2.59095 -0.55471 -1.95950 0.29941 2.33566 0.12047 -2.95143 -3.13491 0.07638 3.13078 0.10931 0.06906 -2.95241 -0.12490 2.94612 3.13673 -0.07544 -0.06519 2.73914 -3.13539 -0.33106 -1.43911 2.42149 2.04504 -0.37755 2.79386 -1.39587 0.68301 -1.06699 1.02646 3.10535 1.13823 -3.03587 -0.93486 -1.31195 0.79714 2.89814 1.18291 -2.99944 -0.92912 -1.09288 1.00796 3.07828 -3.09077 -0.98994 1.08039 2.97865 -1.21473 0.90351 -1.03223 1.05758 -3.10736 0.94290 3.03271 -1.13223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000092 0.001436 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.597610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 32 32 32 33 33 33 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 37 38 39 34 35 36 1.4006 1.3623 1.3792 1.4794 1.3918 1.3424 1.3939 1.395 1.3763 1.3966 1.0834 1.3898 1.4596 1.4031 1.0834 1.083 1.0837 1.3969 1.084 1.4001 1.403 1.084 1.6043 1.5544 1.6221 1.6204 1.4818 1.4728 1.3743 1.0923 1.09 1.0877 1.0898 1.0926 1.0892 1.0232 1.3582 1.3584 1.3563 1.3603 1.3541 1.3591 -DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0196|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0153|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.01|-DE/DX = -0.0002|-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 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 18 18 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 37 37 38 20 20 20 34 34 35 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 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 33 33 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 37 38 39 38 39 39 34 35 36 35 36 36 111.1159 126.9974 118.5041 104.1843 116.4192 136.3569 104.6423 103.1822 137.3787 116.1456 112.9214 117.8835 125.2363 118.4741 121.4702 119.8517 116.4092 113.4021 128.7418 122.6278 118.8183 118.2397 118.7511 121.5674 119.5569 121.6298 117.8188 120.3877 118.8235 122.081 118.7453 121.4097 118.6471 119.82 112.7959 114.7372 129.9271 118.0858 114.2726 114.3069 113.4207 113.8043 106.2754 111.8868 104.2155 106.3215 109.8887 108.4895 109.1536 110.0595 110.244 108.9705 108.1525 110.8923 109.1791 109.2227 109.3505 110.0073 114.4552 111.4001 113.6222 105.7791 105.244 105.5994 112.398 114.6707 112.2027 105.7666 105.5517 105.5291 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0022|-DE/DX = 0.0019|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 21 30 31 2 -1 182.6122 -DE/DX|=|-0.0008 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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 33 33 33 18 18 18 32 32 32 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 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 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 32 32 32 32 32 32 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 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-0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001 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 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1.10438 0.88479 0.22831 0.21616 0.19236 0.74086 0.53729 0.51510 0.47148 0.50519 0.34200 0.29834 0.20136 0.09707 0.02651 0.00416 -0.03572 0.01309 0.01218 0.01370 0.01427 0.00496 0.27117 0.47510 0.01779 -0.00703 0.01292 0.00422 0.00405 0.27115 0.47345 0.00722 -0.00445 0.00534 0.01282 0.00343 0.27113 0.46166 -0.00905 -0.00653 0.00795 0.00536 0.00890 1.10435 0.88487 0.21700 0.22456 0.19697 0.73800 0.51654 0.53128 0.47981 0.51124 0.29264 0.33898 0.20882 0.13934 -0.01965 0.02698 -0.05071 0.01450 0.01136 0.01225 0.01530 0.00549 0.27099 0.47205 0.01273 0.01731 0.00498 0.01276 0.00384 0.27162 0.47250 0.02635 -0.00055 0.01322 0.00464 0.00359 0.27111 0.46977 0.00347 -0.00314 0.00477 0.00685 0.00994 0.18947 0.39276 0.06995 0.07996 0.03871 0.00315 0.00311 0.24866 0.58655 0.26225 0.26389 0.00874 0.00130 0.00178 1.10536 0.88448 0.15000 0.18635 0.20188 0.80812 0.40736 0.47188 0.49995 0.28891 0.11448 0.17668 0.17863 0.38773 0.03934 -0.03030 0.02901 0.04842 0.04641 0.04586 0.05300 0.05455 1.10536 0.88453 0.16393 0.15961 0.21489 0.80654 0.43170 0.42448 0.52407 0.29476 0.13751 0.12321 0.20128 0.27946 0.02303 0.02975 -0.00874 0.04537 0.03905 0.05164 0.06501 0.04707 1.07787 0.91679 0.32464 0.42389 0.42679 1.08595 0.68057 0.83412 0.83886 0.89751 0.42079 0.63314 0.63153 -0.11961 -0.01037 0.00898 0.00858 0.00075 0.00104 0.00003 0.00223 0.00090 1.07786 0.91680 0.41741 0.33891 0.41948 1.08562 0.82499 0.70303 0.82759 0.89681 0.61397 0.44785 0.61858 -0.13008 0.00421 -0.01074 -0.00116 0.00071 0.00017 0.00122 0.00169 0.00127 1.07786 0.91680 0.41968 0.39401 0.36202 1.08536 0.82855 0.78824 0.73750 0.89853 0.61953 0.56460 0.50305 -0.13773 0.00818 0.00336 -0.02011 0.00127 0.00079 0.00195 0.00048 0.00046 1.07786 0.91679 0.39852 0.35231 0.42505 1.08474 0.79522 0.72318 0.83684 0.90120 0.57892 0.48177 0.62504 -0.14620 0.00336 -0.01387 0.01283 0.00072 0.00033 0.00089 0.00117 0.00185 1.07786 0.91679 0.33861 0.41643 0.42023 1.08571 0.70271 0.82237 0.82852 0.90031 0.44563 0.61716 0.62178 -0.13511 -0.00311 -0.00594 0.00131 0.00071 0.00110 0.00019 0.00176 0.00124 1.07786 0.91679 0.40988 0.41513 0.35108 1.08491 0.81288 0.82011 0.72082 0.90157 0.60246 0.60907 0.48057 -0.14167 0.00121 -0.00639 -0.01766 0.00163 0.00133 0.00138 0.00027 0.00040 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H H C C F F F F F F -0.976374 0.982431 0.093033 0.806677 -0.894530 -0.092751 0.084936 -0.310528 0.235021 -0.573563 0.247410 0.212785 -0.217346 0.231407 -0.408502 0.236091 -0.500567 0.374342 0.254221 0.363583 -0.028744 -0.387847 0.221795 0.231031 0.260578 -0.399910 0.205330 0.208642 0.237228 0.222881 -0.373165 -0.148085 -0.043520 -0.084979 -0.056209 -0.054392 -0.058511 -0.056277 -0.043623 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 88 89 90 91 92 93 94 95 96 97 O O O O O V V V V V -0.387544 -0.380167 -0.337055 -0.321585 -0.309656 -0.008645 0.031086 0.031770 0.038171 0.042569 1.348013 1.298820 1.391307 1.495227 1.254256 1.282832 1.168595 0.495843 1.283827 0.179874 1.367328983301D+03 10.5586 4.7198 1.2805 11.6361 -134.9020 -145.9855 -152.2862 -26.2519 4.7883 3.0625 9.4893 -1.5943 -7.8950 -26.2519 4.7883 3.0625 296.4589 335.9695 -29.4512 144.8059 111.3834 11.8334 105.8343 88.9425 4.4310 -4.2597 -4338.2567 -4084.3354 -1179.2790 -798.3736 132.0804 -799.9457 48.0289 107.3208 15.0764 -1437.9434 -975.6710 -923.0663 56.6311 44.2621 -258.9200 0 -1371.9330353 5.914E-9 0.004282 7.0550344,-1.1852877,-5.8697467,-19.5176656,3.5599601,2.2768744 C01 [X(C16H14B1F6N1O1)] 4.1540648 1.8569024 0.5037798 0.000117962 -0.000126859 -0.000004819 -0.000033932 -0.000010103 0.000011851 -0.000008773 -0.000131244 0.000042845 0.000057526 -0.000074743 0.000030057 -0.000086286 -0.000199437 0.000054646 -0.000041997 0.000036087 -0.000011330 -0.000143362 0.000110750 -0.000042567 0.000034761 0.000045246 0.000002016 -0.000006367 0.000001588 -0.000001836 -0.000009442 -0.000035139 -0.000026903 0.000000244 0.000002975 -0.000003252 -0.000003808 0.000000163 -0.000005766 0.000050027 0.000032470 0.000000713 0.000001221 0.000003726 0.000003287 -0.000032271 0.000003468 0.000004808 0.000000079 -0.000000057 0.000006798 -0.000015278 -0.000003114 0.000007920 0.000219791 0.000031558 -0.000015018 0.000024104 0.000017388 -0.000002051 0.019501989 -0.001131950 0.005266059 -0.015514392 -0.002572106 0.002621021 0.000012002 0.000001113 0.000007070 -0.000004689 -0.000008834 -0.000005600 0.000013767 -0.000015597 0.000027984 -0.000005438 0.000013799 -0.000002370 0.000004445 -0.000016255 0.000003514 0.000008372 0.000001721 -0.000008165 -0.000005176 -0.000006351 -0.000003554 0.000006211 0.000000407 -0.000009006 0.024580813 0.004685602 -0.004474638 -0.028667372 -0.000723762 -0.003569172 0.000092605 -0.000159604 0.000043424 -0.000030453 0.000000775 0.000090557 -0.000018402 -0.000050350 -0.000041112 -0.000044536 0.000033007 0.000021377 -0.000016927 -0.000027166 -0.000029344 -0.000057194 0.000153959 -0.000116154 -0.000064169 0.000053357 0.000074774 0.000084350 0.000063513 0.000051936 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,32,33,20,37,38,39,34,35,36,21,3;31/E:(1,2)(15,16)(18,19,20,21,22,23);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0CCFFFFFF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;s33;s33;s33;s32;s32;s32;/rC:-1.1378,.4838,-.6597;-.879,1.8423,-.4378;-.0055,-.1777,-1.0282;.5971,1.9262,-.3858;.9986,.611,-.6135;1.5583,2.7763,.1615;2.1,.0081,-.0501;2.7855,2.2327,.5477;1.3414,3.8178,.3663;3.0457,.8543,.5166;3.5311,2.8854,.9856;3.9408,.4689,.9888;-1.948,2.6108,.0135;-1.8443,3.6725,.204;-3.144,1.9531,.3109;-3.984,2.5344,.6733;-3.2497,.5571,.2915;-2.1991,-.2493,-.1716;-4.1399,.0975,.7053;-1.8645,-1.7862,.1443;1.9517,-1.4349,.112;2.2438,-2.1995,-1.1232;3.3066,-2.1247,-1.3639;1.9704,-3.2416,-.9575;1.6442,-1.802,-1.9391;2.6696,-1.9791,1.2772;2.3658,-3.0173,1.4086;3.7504,-1.9372,1.1233;2.397,-1.4083,2.1639;.6157,-1.6614,.3412;-.3653,-1.8675,.5463;-1.894,-2.8427,-1.0862;-2.5218,-2.3424,1.517;-3.8809,-2.3689,1.4673;-2.1416,-3.5965,1.858;-2.2114,-1.5644,2.5872;-1.2095,-3.993,-.8561;-3.1641,-3.2218,-1.3836;-1.3815,-2.3474,-2.2401; Gaussian 16 GINC-IRENE4207 PENASFRA cf3_dibenzofuran AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,32,33,20,37,38,39,34,35,36,21,3;31/E:(1,2)(15,16)(18,19,20,21,22,23);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0CCFFFFFF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;s33;s33;s33;s32;s32;s32;/rC:-1.1378,.4838,-.6597;-.879,1.8423,-.4378;-.0055,-.1777,-1.0282;.5971,1.9262,-.3858;.9986,.611,-.6135;1.5583,2.7763,.1615;2.1,.0081,-.0501;2.7855,2.2327,.5477;1.3414,3.8178,.3663;3.0457,.8543,.5166;3.5311,2.8854,.9856;3.9408,.4689,.9888;-1.948,2.6108,.0135;-1.8443,3.6725,.204;-3.144,1.9531,.3109;-3.984,2.5344,.6733;-3.2497,.5571,.2915;-2.1991,-.2493,-.1716;-4.1399,.0975,.7053;-1.8645,-1.7862,.1443;1.9517,-1.4349,.112;2.2438,-2.1995,-1.1232;3.3066,-2.1247,-1.3639;1.9704,-3.2416,-.9575;1.6442,-1.802,-1.9391;2.6696,-1.9791,1.2772;2.3658,-3.0173,1.4086;3.7504,-1.9372,1.1233;2.397,-1.4083,2.1639;.6157,-1.6614,.3412;-.3653,-1.8675,.5463;-1.894,-2.8427,-1.0862;-2.5218,-2.3424,1.517;-3.8809,-2.3689,1.4673;-2.1416,-3.5965,1.858;-2.2114,-1.5644,2.5872;-1.2095,-3.993,-.8561;-3.1641,-3.2218,-1.3836;-1.3815,-2.3474,-2.2401; cf3_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 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 22 22 22 26 26 26 30 32 32 32 33 33 33 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 37 38 39 34 35 36 1.4006 1.3623 1.3792 1.4794 1.3918 1.3424 1.3939 1.395 1.3763 1.3966 1.0834 1.3898 1.4596 1.4031 1.0834 1.083 1.0837 1.3969 1.084 1.4001 1.403 1.084 1.6043 1.5544 1.6221 1.6204 1.4818 1.4728 1.3743 1.0923 1.09 1.0877 1.0898 1.0926 1.0892 1.0232 1.3582 1.3584 1.3563 1.3603 1.3541 1.3591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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|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|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 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 18 18 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 37 37 38 20 20 20 34 34 35 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 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 33 33 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 37 38 39 38 39 39 34 35 36 35 36 36 111.1159 126.9974 118.5041 104.1843 116.4192 136.3569 104.6423 103.1822 137.3787 116.1456 112.9214 117.8835 125.2363 118.4741 121.4702 119.8517 116.4092 113.4021 128.7418 122.6278 118.8183 118.2397 118.7511 121.5674 119.5569 121.6298 117.8188 120.3877 118.8235 122.081 118.7453 121.4097 118.6471 119.82 112.7959 114.7372 129.9271 118.0858 114.2726 114.3069 113.4207 113.8043 106.2754 111.8868 104.2155 106.3215 109.8887 108.4895 109.1536 110.0595 110.244 108.9705 108.1525 110.8923 109.1791 109.2227 109.3505 110.0073 114.4552 111.4001 113.6222 105.7791 105.244 105.5994 112.398 114.6707 112.2027 105.7666 105.5517 105.5291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 21 21 30 30 31 31 2 2 -1 -2 182.6122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4026 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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 33 33 33 18 18 18 32 32 32 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 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 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 32 32 32 32 32 32 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 32 33 32 33 37 38 39 37 38 39 34 35 36 34 35 36 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -13.1809 -176.722 145.4921 -18.0489 20.0045 -140.6945 16.8821 -146.892 174.1721 10.3981 1.25 -156.1009 159.6792 2.3284 -179.4567 5.1781 23.997 -151.3682 -19.4465 139.3697 11.3388 -145.6409 174.4518 17.4721 149.6242 -25.1778 -5.6877 179.5102 -172.3442 -4.8476 -16.3913 151.1053 -5.7482 -179.1931 169.1404 -4.3045 3.6401 179.5632 -161.6019 14.3213 82.1271 -148.445 -31.7801 -112.2678 17.1601 133.825 6.9022 -169.1046 -179.6168 4.3763 179.381 6.2636 3.9556 -169.1618 -7.1582 168.7993 179.7192 -4.3233 -3.7326 156.9416 -179.6435 -18.9692 -82.4538 138.7435 117.1744 -21.6283 160.0549 -80.006 39.1136 -61.1559 58.7832 177.9028 65.1962 -173.9591 -53.5819 -75.1896 45.6552 166.0323 67.7857 -171.8446 -53.2241 -62.608 57.7618 176.3823 -177.0764 -56.7067 61.9138 170.6649 -69.5982 51.7681 -59.1392 60.5977 -178.036 54.0268 173.7637 -64.87 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00242 0.00355 0.00550 0.00975 0.01180 0.01652 0.01683 0.01701 0.01809 0.01856 0.01934 0.02050 0.02210 0.02304 0.02408 0.02485 0.02527 0.02793 0.02895 0.03039 0.03121 0.03208 0.03497 0.04018 0.04200 0.04525 0.04736 0.04825 0.04825 0.04910 0.06200 0.08801 0.10048 0.10393 0.10757 0.10903 0.11113 0.11645 0.11767 0.11931 0.12165 0.12248 0.12654 0.13020 0.13676 0.13794 0.14581 0.15292 0.16072 0.16422 0.17004 0.17698 0.17957 0.18433 0.19210 0.19359 0.19497 0.20054 0.20401 0.21284 0.21454 0.21583 0.22027 0.22156 0.22680 0.22978 0.24595 0.24667 0.26186 0.29216 0.30688 0.31088 0.31494 0.31733 0.32122 0.32254 0.33234 0.33691 0.34294 0.34400 0.34714 0.34932 0.34992 0.35286 0.35429 0.35658 0.35819 0.36044 0.36226 0.36330 0.36369 0.36606 0.36910 0.37605 0.37985 0.41457 0.42752 0.43487 0.46488 0.47421 0.48086 0.50466 0.50731 0.51149 0.51873 0.68377 0.92063 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 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 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 Angle between quadratic step and forces= 69.57 degrees. 1 2 3 1 0.00504148 0.00001152 0.00000000 0.00000030 0.00000639 0.00000033 0.00000033 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.64667 2.57433 2.60627 2.79565 2.63020 2.53681 2.63406 2.63609 2.60082 2.63928 2.04731 2.62634 2.75832 2.65143 2.04734 2.04650 2.04791 2.63980 2.04841 2.64573 2.65134 2.04843 3.03161 2.93733 3.06529 3.06208 2.80018 2.78315 2.59698 2.06416 2.05983 2.05554 2.05935 2.06464 2.05823 1.93355 2.56662 2.56708 2.56306 2.57056 2.55886 2.56840 1.93934 2.21652 2.06829 1.81836 2.03190 2.37988 1.82635 1.80087 2.39771 2.02712 1.97085 2.05746 2.18579 2.06776 2.12006 2.09181 2.03172 1.97924 2.24697 2.14026 2.07377 2.06367 2.07260 2.12175 2.08666 2.12284 2.05633 2.10116 2.07386 2.13072 2.07250 2.11900 2.07078 2.09125 1.96866 2.00254 2.26766 2.06099 1.99443 1.99503 1.97956 1.98626 1.85486 1.95279 1.81890 1.85566 1.91792 1.89350 1.90509 1.92090 1.92412 1.90189 1.88762 1.93543 1.90554 1.90630 1.90853 1.91999 1.99762 1.94430 1.98308 1.84619 1.83685 1.84306 1.96171 2.00138 1.95831 1.84597 1.84223 1.84183 3.18718 3.16607 -0.23005 -3.08438 2.53932 -0.31501 0.34914 -2.45558 0.29465 -2.56375 3.03988 0.18148 0.02182 -2.72447 2.78693 0.04064 -3.13211 0.09037 0.41883 -2.64187 -0.33941 2.43246 0.19790 -2.54191 3.04476 0.30495 2.61144 -0.43944 -0.09927 3.13304 -3.00797 -0.08461 -0.28608 2.63728 -0.10032 -3.12751 2.95206 -0.07513 0.06353 3.13397 -2.82048 0.24995 1.43339 -2.59085 -0.55467 -1.95944 0.29950 2.33569 0.12047 -2.95143 -3.13490 0.07638 3.13079 0.10932 0.06904 -2.95243 -0.12493 2.94610 3.13669 -0.07546 -0.06515 2.73915 -3.13537 -0.33108 -1.43909 2.42153 2.04508 -0.37749 2.79349 -1.39637 0.68266 -1.06737 1.02596 3.10499 1.13789 -3.03616 -0.93518 -1.31231 0.79683 2.89781 1.18308 -2.99925 -0.92894 -1.09272 1.00813 3.07845 -3.09057 -0.98972 1.08060 2.97866 -1.21472 0.90352 -1.03217 1.05763 -3.10731 0.94295 3.03275 -1.13219 -0.00004 -0.00075 -0.00071 0.00008 -0.00002 -0.00076 -0.00039 0.00001 -0.00138 0.00031 0.00000 -0.00002 -0.00031 0.00034 0.00000 -0.00001 0.00000 0.00019 0.00000 0.00020 0.00004 -0.00003 0.00022 -0.01956 -0.00011 0.00009 -0.00002 0.00000 -0.01535 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.01005 -0.00018 0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00044 0.00019 -0.00067 -0.00037 0.00000 0.00028 -0.00041 -0.00034 0.00028 -0.00001 0.00063 -0.00105 0.00031 -0.00026 0.00013 0.00011 0.00026 -0.00215 0.00186 -0.00008 0.00002 0.00004 -0.00031 0.00017 0.00015 0.00009 -0.00017 0.00007 0.00001 -0.00002 -0.00000 -0.00011 0.00004 0.00007 0.00003 -0.00062 0.00058 -0.00022 0.00008 0.00011 0.00009 0.00026 -0.00051 -0.00023 -0.00008 0.00046 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00019 -0.00016 -0.00018 0.00005 -0.00004 0.00016 -0.00006 0.00007 0.00002 -0.00004 0.00003 -0.00003 -0.00082 -0.00086 -0.00022 -0.00006 -0.00046 -0.00030 0.00015 0.00018 0.00028 0.00019 0.00025 0.00016 0.00014 0.00042 -0.00020 0.00009 -0.00007 0.00005 0.00033 0.00045 -0.00008 -0.00028 -0.00001 0.00054 -0.00012 0.00043 -0.00059 -0.00033 -0.00025 0.00002 -0.00000 0.00011 -0.00021 -0.00010 0.00000 0.00018 -0.00026 -0.00008 -0.00017 -0.00014 0.00033 0.00037 0.00032 0.00030 0.00068 0.00009 0.00008 0.00046 0.00025 0.00021 0.00007 0.00003 -0.00006 0.00009 0.00006 0.00021 -0.00011 -0.00016 0.00004 -0.00002 -0.00005 -0.00022 0.00000 -0.00016 0.00011 0.00010 0.00016 0.00016 -0.00004 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00002 -0.00007 -0.00004 0.00011 0.00006 0.00009 0.00029 0.00028 0.00028 0.00005 0.00004 0.00005 -0.00034 -0.00035 -0.00034 -0.00011 -0.00011 -0.00011 0.00004 0.00003 0.00003 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00019 -0.00032 -0.00020 -0.00008 -0.00034 -0.00008 -0.00009 -0.00050 0.00009 0.00000 0.00003 -0.00004 0.00007 -0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00003 0.00002 -0.00005 -0.00051 0.00000 -0.00016 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00065 0.00019 0.00009 0.00004 -0.00002 -0.00025 0.00022 -0.00015 -0.00000 -0.00003 0.00032 -0.00032 -0.00021 -0.00016 -0.00004 0.00036 0.00032 0.00017 -0.00044 -0.00013 -0.00002 0.00016 0.00025 -0.00041 0.00018 -0.00024 0.00012 0.00011 0.00001 -0.00006 0.00004 -0.00001 -0.00007 0.00007 0.00009 -0.00009 0.00003 0.00008 -0.00005 -0.00001 0.00021 0.00003 0.00043 -0.00202 0.00103 0.00000 0.00012 0.00004 -0.00020 -0.00028 -0.00046 0.00079 0.00006 -0.00016 -0.00002 -0.00014 0.00004 0.00023 0.00002 -0.00008 0.00005 -0.00012 0.00014 -0.00001 0.00118 -0.00110 -0.00036 0.00030 -0.00020 0.00021 -0.00068 0.00011 0.00047 -0.00011 0.00022 0.00002 0.00078 -0.00419 0.00070 0.00085 0.00093 0.00107 -0.00053 -0.00069 -0.00108 -0.00325 -0.00080 -0.00297 -0.00062 -0.00123 -0.00062 -0.00122 -0.00027 -0.00020 -0.00020 -0.00013 0.00005 0.00008 0.00040 0.00020 0.00077 0.00057 0.00054 0.00051 -0.00002 -0.00006 -0.00096 -0.00088 -0.00073 -0.00065 -0.00036 -0.00021 -0.00034 -0.00019 0.00039 0.00031 0.00037 0.00029 0.00063 0.00038 0.00124 0.00073 0.00047 0.00133 0.00019 0.00026 0.00003 0.00011 -0.00025 -0.00049 -0.00018 -0.00042 0.00048 0.00077 0.00023 0.00052 0.00022 0.00272 -0.00006 0.00243 0.00449 0.00574 0.00192 0.00318 -0.00114 -0.00073 -0.00149 -0.00198 -0.00157 -0.00234 0.00335 0.00275 0.00321 0.00542 0.00483 0.00529 -0.00191 -0.00214 -0.00198 -0.00182 -0.00205 -0.00188 -0.00236 -0.00259 -0.00243 -0.00073 -0.00091 -0.00094 -0.00078 -0.00096 -0.00099 -0.00101 -0.00119 -0.00122 0.00003 -0.00019 -0.00032 -0.00020 -0.00008 -0.00034 -0.00008 -0.00009 -0.00050 0.00009 0.00000 0.00003 -0.00004 0.00007 -0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00003 0.00002 -0.00005 -0.00051 0.00000 -0.00016 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00065 0.00019 0.00009 0.00004 -0.00002 -0.00025 0.00022 -0.00015 -0.00000 -0.00003 0.00032 -0.00032 -0.00021 -0.00016 -0.00004 0.00036 0.00032 0.00017 -0.00044 -0.00013 -0.00002 0.00016 0.00025 -0.00041 0.00018 -0.00024 0.00012 0.00011 0.00001 -0.00006 0.00004 -0.00001 -0.00007 0.00007 0.00009 -0.00009 0.00003 0.00008 -0.00005 -0.00001 0.00021 0.00003 0.00043 -0.00202 0.00103 0.00000 0.00012 0.00004 -0.00020 -0.00028 -0.00046 0.00079 0.00006 -0.00016 -0.00002 -0.00014 0.00004 0.00023 0.00002 -0.00008 0.00005 -0.00012 0.00014 -0.00001 0.00118 -0.00110 -0.00036 0.00030 -0.00020 0.00021 -0.00068 0.00011 0.00047 -0.00011 0.00022 0.00002 0.00078 -0.00419 0.00070 0.00085 0.00093 0.00107 -0.00053 -0.00069 -0.00108 -0.00325 -0.00080 -0.00297 -0.00062 -0.00123 -0.00062 -0.00122 -0.00027 -0.00020 -0.00020 -0.00013 0.00005 0.00008 0.00040 0.00020 0.00077 0.00057 0.00054 0.00051 -0.00002 -0.00006 -0.00096 -0.00087 -0.00073 -0.00065 -0.00036 -0.00021 -0.00034 -0.00019 0.00039 0.00031 0.00037 0.00029 0.00063 0.00038 0.00124 0.00073 0.00047 0.00133 0.00019 0.00026 0.00003 0.00011 -0.00025 -0.00049 -0.00018 -0.00042 0.00048 0.00077 0.00023 0.00052 0.00022 0.00272 -0.00006 0.00243 0.00449 0.00574 0.00192 0.00318 -0.00114 -0.00073 -0.00149 -0.00198 -0.00157 -0.00234 0.00335 0.00275 0.00321 0.00543 0.00483 0.00529 -0.00191 -0.00214 -0.00198 -0.00182 -0.00205 -0.00188 -0.00236 -0.00259 -0.00243 -0.00073 -0.00091 -0.00094 -0.00078 -0.00096 -0.00099 -0.00101 -0.00119 -0.00122 2.64669 2.57414 2.60595 2.79545 2.63012 2.53647 2.63398 2.63600 2.60032 2.63937 2.04731 2.62636 2.75827 2.65149 2.04734 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2.61198 -0.43893 -0.09929 3.13299 -3.00894 -0.08548 -0.28682 2.63664 -0.10069 -3.12772 2.95172 -0.07532 0.06392 3.13428 -2.82012 0.25024 1.43402 -2.59047 -0.55343 -1.95872 0.29997 2.33702 0.12065 -2.95117 -3.13487 0.07649 3.13054 0.10883 0.06886 -2.95285 -0.12445 2.94687 3.13692 -0.07494 -0.06492 2.74186 -3.13543 -0.32865 -1.43460 2.42727 2.04700 -0.37431 2.79235 -1.39709 0.68117 -1.06936 1.02439 3.10265 1.14123 -3.03341 -0.93197 -1.30688 0.80166 2.90310 1.18117 -3.00140 -0.93091 -1.09454 1.00608 3.07657 -3.09293 -0.99231 1.07817 2.97794 -1.21563 0.90259 -1.03295 1.05667 -3.10830 0.94193 3.03156 -1.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000092 0.021616 0.005039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.190346e-06 0.000000 1.400557 0.000000 1.362278 2.278609 0.000000 2.272798 1.479395 2.280910 0.000000 2.140668 2.252120 1.342423 1.393885 0.000000 3.632975 2.677991 3.547802 1.394959 2.366949 0.000000 3.328935 3.519806 2.329038 2.459826 1.376296 2.828612 0.000000 4.461913 3.814685 4.010381 2.398803 2.677977 1.396649 2.403347 0.000000 4.279529 3.078842 4.441060 2.167392 3.370645 1.083389 3.906738 2.151903 0.000000 4.361536 4.158133 3.572297 2.821158 2.351011 2.456096 1.389798 1.403076 3.421883 0.000000 5.502142 4.750059 5.093709 3.377741 3.760879 2.140834 3.376333 1.083408 2.459195 2.140304 0.000000 5.339538 5.210754 4.478820 3.897934 3.353312 3.418336 2.163373 2.154182 4.284808 1.082960 2.451014 0.000000 2.373488 1.391840 3.554529 2.665699 3.615910 3.513327 4.813004 4.778543 3.521603 5.317504 5.571485 6.341750 0.000000 3.378291 2.166491 4.441216 3.059066 4.257135 3.518842 5.389827 4.860614 3.193078 5.652592 5.488608 6.659313 1.083708 0.000000 2.669345 2.388162 4.022952 3.805559 4.451585 4.776116 5.604755 5.940786 4.857874 6.289845 6.773583 7.270295 1.396920 2.158094 0.000000 3.752698 3.369745 5.106890 4.741169 5.493800 5.571110 6.627341 6.777371 5.486441 7.229421 7.529774 8.195685 2.141595 2.468610 1.083970 0.000000 2.317341 2.793540 3.578655 4.138994 4.343910 5.296964 5.388671 6.268679 5.631638 6.306434 7.202894 7.224789 2.447254 3.418869 1.400062 2.143564 0.000000 1.379178 2.487670 2.356091 3.549377 3.340754 4.835613 4.308593 5.614639 5.419034 5.403713 6.633345 6.289798 2.877061 3.955761 2.444605 3.413085 1.403028 0.000000 3.320419 3.871029 4.491662 5.193711 5.329841 6.319871 6.286191 7.248802 6.633243 7.227871 8.166733 8.094272 3.405785 4.278078 2.142509 2.442090 1.083982 2.157795 0.000000 2.515449 3.804714 2.723613 4.485855 3.810244 5.703656 4.356051 6.159285 6.459990 5.587624 7.186407 6.284975 4.399686 5.459073 3.955581 4.841472 2.726047 1.604256 3.006766 0.000000 3.717844 4.365190 2.590579 3.657870 2.370766 4.229792 1.459639 3.786340 5.294123 2.569268 4.682181 2.889608 5.620073 6.364250 6.122420 7.162651 5.572684 4.326136 6.309405 3.832512 0.000000 4.341714 5.153362 3.025815 4.502983 3.115940 5.184457 2.458793 4.767576 6.264228 3.557786 5.653382 3.802747 6.480907 7.276978 6.951881 8.026413 6.307024 4.944514 7.026519 4.319231 1.481794 0.000000 5.201331 5.840719 3.856597 4.970766 3.657106 5.422515 2.780464 4.786794 6.493810 3.532607 5.538293 3.558738 7.206519 7.911927 7.813074 8.888866 7.274475 5.937350 8.041873 5.397244 2.118989 1.092309 0.000000 4.860880 5.850985 3.646338 5.377615 3.988076 6.134841 3.376465 5.735659 7.209883 4.483943 6.614504 4.630172 7.109606 7.981555 7.399298 8.454378 6.575625 5.191891 7.158943 4.247182 2.099594 1.090015 1.788305 0.000000 3.821257 4.679880 2.487863 4.172424 2.827840 5.037944 2.655702 4.875030 6.081867 3.879558 5.838389 4.359402 6.015805 6.836197 6.487720 7.570149 5.872961 4.506266 6.637633 4.080730 2.106317 1.087742 1.788454 1.772621 0.000000 4.930901 5.489632 3.964282 4.723573 3.616004 5.009285 2.456614 4.276063 6.016401 2.957741 4.948781 2.773414 6.632189 7.312103 7.084691 8.062665 6.514703 5.366117 7.142043 4.677475 1.472781 2.447826 2.720777 2.660219 3.380456 0.000000 5.367634 6.128099 4.429927 5.548624 4.372992 5.981074 3.369242 5.336707 6.989603 4.030878 6.031538 3.848495 7.227114 7.995617 7.501167 8.466577 6.749679 5.567528 7.247181 4.583651 2.087274 2.663425 3.060850 2.409387 3.633863 1.089759 0.000000 5.738970 6.176818 4.672426 5.210302 4.133131 5.286557 2.808020 4.318672 6.284629 2.942380 4.829597 2.417397 7.374864 7.975902 7.957854 8.945387 7.477648 6.318466 8.159226 5.701675 2.123777 2.717641 2.533468 3.033110 3.719262 1.092563 1.779123 0.000000 4.903931 5.297909 4.180461 4.567317 3.707785 4.714238 2.645081 4.002534 5.626532 2.873016 4.594632 2.699660 6.297412 6.902532 6.740604 7.647564 6.265342 5.284202 6.864940 4.731043 2.099845 3.384480 3.712997 3.645028 4.190090 1.089170 1.777763 1.787252 0.000000 2.945980 3.888017 2.112428 3.660606 2.494328 4.540204 2.267926 4.462565 5.527069 3.502069 5.439498 4.001730 4.993177 5.875476 5.215444 6.234839 4.457107 3.190669 5.083607 2.491208 1.374264 2.254875 3.219136 2.453255 2.505453 2.279315 2.457776 3.242541 2.561164 0.000000 2.753222 3.872345 2.337505 4.023406 3.057479 5.041116 3.154589 5.170992 5.938666 4.363972 6.161586 4.919064 4.779578 5.744298 4.730090 5.699916 3.776745 2.548929 4.258537 1.554366 2.396676 3.115201 4.147009 3.099097 3.196803 3.123593 3.086135 4.156520 3.233881 1.023193 0.000000 3.437950 4.837302 3.266801 5.425775 4.529709 6.711757 5.015294 7.094155 7.545823 6.374796 8.156938 7.022672 5.563482 6.641927 5.149113 6.031371 3.910810 2.766770 4.110782 1.622082 4.267002 4.187685 5.257322 3.887058 3.785475 5.211325 4.939689 6.128758 5.570816 3.119575 2.439875 0.000000 3.826378 4.902255 4.182827 5.618742 5.065059 6.684728 5.416876 7.073827 7.361838 6.497525 8.015654 7.067435 5.208079 6.193775 4.504771 5.160794 3.230945 2.708595 3.038195 1.620384 4.775979 5.449952 6.505200 5.206831 5.439904 5.209616 4.935176 6.297645 5.048415 3.419162 2.412169 2.724080 0.000000 4.492985 5.511392 5.103748 6.475770 6.084332 7.600188 6.612488 8.152408 8.170672 7.698826 9.098255 8.334410 5.535967 6.499456 4.534274 4.968289 3.215993 3.163395 2.594434 2.481082 6.060440 6.652197 7.728935 6.393660 6.515560 6.564855 6.280568 7.651308 6.389150 4.689237 3.668749 3.269922 1.360283 0.000000 4.898545 6.037022 4.957981 6.560223 5.802781 7.561722 5.884388 7.744237 8.326354 6.965499 8.657729 7.367462 6.478443 7.460773 5.847732 6.510496 4.575414 3.914875 4.355234 2.508163 4.947364 5.483717 6.498482 4.996148 5.654295 5.108921 4.566635 6.165170 5.047907 3.694399 2.804549 3.049214 1.354089 2.164465 0.000000 3.986246 4.746741 4.456496 5.376917 5.027991 6.239824 5.293075 6.598946 6.820699 6.146128 7.439197 6.673746 4.911755 5.765369 4.292273 4.858546 3.293798 3.056233 3.165888 2.477367 4.845064 5.832597 6.809838 5.732802 5.950633 5.070676 4.944765 6.150220 4.630457 3.612038 2.768672 3.902384 1.359138 2.165408 2.160153 0.000000 4.481723 5.859575 4.004449 6.206663 5.111865 7.383717 5.254703 7.529303 8.307216 6.594565 8.554437 7.059656 6.701598 7.764485 6.360791 7.255654 5.116913 3.932293 5.268581 2.509966 4.180276 3.900455 4.913652 3.269055 3.757297 4.863591 4.343252 5.722382 5.367378 3.193986 2.682747 1.358194 3.174563 3.895153 2.896959 4.331105 0.000000 4.285055 5.635710 4.401112 6.453289 5.710620 7.788785 6.318400 8.299368 8.539178 7.667331 9.366833 8.350469 6.119605 7.196837 5.445262 6.167461 4.134433 3.351981 4.041526 2.466682 5.621552 5.509867 6.563126 5.152187 5.044273 6.531197 6.198259 7.466329 6.841098 4.438159 3.659547 1.358438 3.098250 3.060863 3.419659 4.407084 2.166444 0.000000 3.251662 4.588513 2.840739 5.061400 4.130712 6.376717 4.739842 6.790699 7.226183 6.119744 7.869065 6.832665 5.475725 6.513693 5.301740 6.252531 4.282021 3.057679 4.718330 2.496772 4.180405 3.796351 4.774513 3.698601 3.089207 5.377610 5.272984 6.149627 5.878376 3.335090 3.004530 1.356312 3.926328 4.471304 4.351170 4.960367 2.157077 2.162372 0.000000 0.3106946 0.1918160 0.1552560 1 -1371.93303531 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.08D-14 1.00D-09 XBig12= 1.55D+02 6.90D+00. AX will form 57 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.08D-14 1.00D-09 XBig12= 1.71D+01 4.89D-01. 117 vectors produced by pass 2 Test12= 5.08D-14 1.00D-09 XBig12= 5.84D-01 1.51D-01. 117 vectors produced by pass 3 Test12= 5.08D-14 1.00D-09 XBig12= 6.73D-03 1.24D-02. 117 vectors produced by pass 4 Test12= 5.08D-14 1.00D-09 XBig12= 6.95D-05 6.94D-04. 117 vectors produced by pass 5 Test12= 5.08D-14 1.00D-09 XBig12= 5.47D-07 5.62D-05. 117 vectors produced by pass 6 Test12= 5.08D-14 1.00D-09 XBig12= 3.96D-09 3.89D-06. 65 vectors produced by pass 7 Test12= 5.08D-14 1.00D-09 XBig12= 2.82D-11 3.15D-07. 4 vectors produced by pass 8 Test12= 5.08D-14 1.00D-09 XBig12= 2.06D-13 3.05D-08. 3 vectors produced by pass 9 Test12= 5.08D-14 1.00D-09 XBig12= 1.32D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 891 with 120 vectors. Isotropic polarizability for W= 0.000000 254.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 88 89 90 91 92 93 94 95 96 97 O O O O O V V V V V -0.387544 -0.380167 -0.337055 -0.321585 -0.309656 -0.008645 0.031086 0.031770 0.038171 0.042569 1.348012 1.298820 1.391307 1.495227 1.254256 1.282832 1.168591 0.495846 1.283828 0.179874 1.367328983233D+03 PT131844.400S Tue Jun 6 15:22:17 2023 -24.82082 -19.31971 -14.54347 -10.50100 -10.50058 -10.36991 -10.36132 -10.35710 -10.34595 -10.34115 -10.32957 -10.32447 -10.31911 -10.31878 -10.31478 -10.30779 -10.30077 -10.29628 -10.29090 -6.86758 -1.40138 -1.39894 -1.31211 -1.31102 -1.30968 -1.30940 -1.25063 -1.10734 -0.99288 -0.97751 -0.91083 -0.89081 -0.86051 -0.85513 -0.84597 -0.80783 -0.79668 -0.78436 -0.75220 -0.74281 -0.71236 -0.70658 -0.68286 -0.66977 -0.66720 -0.66400 -0.66241 -0.65442 -0.64140 -0.63739 -0.63499 -0.61032 -0.59861 -0.58454 -0.57330 -0.56442 -0.55275 -0.55186 -0.54672 -0.54469 -0.54331 -0.54060 -0.53303 -0.52453 -0.51812 -0.51434 -0.50985 -0.50725 -0.50090 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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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 F 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 F 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|36 F 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 F 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 F 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|39 F 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 1.10455 0.88441 0.20816 0.23318 0.18547 0.76798 0.49043 0.52202 0.46233 0.42318 0.09778 0.12635 0.33694 -0.41329 0.41508 0.99368 0.01597 0.01236 0.02134 0.01664 0.03457 0.03725 1.10434 0.88475 0.22122 0.23181 0.18729 0.74964 0.51623 0.52762 0.47509 0.41603 0.14541 0.18373 0.35913 -0.85449 -0.18248 0.08460 -0.10563 0.00650 0.01226 0.00972 0.02857 0.01623 1.08448 0.90862 0.27106 0.34918 0.35507 0.99503 0.60725 0.73385 0.73994 0.84421 0.34117 0.49882 0.58202 -0.19123 -0.06117 -0.12765 -0.04205 0.00232 0.00377 0.00295 0.00261 0.00671 1.10437 0.88471 0.22227 0.23167 0.18434 0.75310 0.52153 0.52608 0.46682 0.42675 0.16120 0.17608 0.34170 -0.54847 -0.07699 -0.08606 -0.17078 0.00705 0.01348 0.00979 0.02595 0.01871 1.10444 0.88444 0.21481 0.23269 0.18993 0.76376 0.49997 0.52222 0.47025 0.39097 0.11352 0.11751 0.29934 -0.14665 0.51186 0.52388 0.07784 0.01559 0.02099 0.01872 0.03103 0.03742 1.10442 0.88470 0.22645 0.23120 0.17797 0.75355 0.51966 0.52285 0.44633 0.47671 0.17838 0.24768 0.33057 -0.03067 -0.06163 0.05724 -0.03127 0.00695 0.01044 0.00645 0.01856 0.01620 1.10437 0.88470 0.23870 0.19602 0.20332 0.74679 0.53689 0.47351 0.49449 0.40246 0.20222 0.01978 0.36983 -0.11130 0.26737 -0.02344 -0.17788 0.01178 0.01048 0.01364 0.02712 0.02424 1.10442 0.88477 0.22437 0.22966 0.18142 0.75292 0.51352 0.52206 0.45339 0.44891 0.24240 0.19209 0.34966 0.16344 -0.00253 0.00278 -0.01024 0.00430 0.00752 0.01035 0.01604 0.01929 0.27090 0.49088 0.01804 -0.03968 0.00468 0.01423 0.00591 1.10439 0.88470 0.21903 0.23299 0.18626 0.75142 0.50276 0.52912 0.45982 0.47743 0.24207 0.18065 0.35555 0.32118 0.12569 -0.13440 0.07750 0.00547 0.00640 0.01312 0.01440 0.01801 0.27184 0.49022 0.01449 -0.04866 0.00930 0.00797 0.00743 0.27090 0.48807 0.03272 -0.02996 0.01202 0.00560 0.00786 1.10442 0.88468 0.22966 0.23176 0.17445 0.75364 0.52452 0.52247 0.44039 0.48141 0.17093 0.25056 0.34219 0.02398 -0.05003 0.05768 0.01551 0.00601 0.01110 0.00567 0.02019 0.01614 0.27128 0.49246 0.02359 -0.04354 0.00437 0.01441 0.00602 1.10441 0.88475 0.22555 0.23368 0.17721 0.75301 0.51458 0.52654 0.44677 0.44903 0.23455 0.18352 0.35679 0.20461 -0.01790 0.07704 -0.00299 0.00390 0.00673 0.00984 0.01652 0.02034 0.27221 0.49248 0.02220 -0.04755 0.01055 0.00707 0.00695 1.10447 0.88468 0.22329 0.23427 0.17411 0.75671 0.51116 0.52940 0.43685 0.47840 0.26430 0.17084 0.35733 0.13513 0.20101 -0.05048 0.02969 0.00466 0.00661 0.01164 0.01819 0.01832 1.10439 0.88470 0.22284 0.23739 0.17676 0.74818 0.51237 0.54860 0.44384 0.46219 0.19951 0.23658 0.35817 -0.47550 0.12651 -0.14433 -0.07323 0.00649 0.00942 0.00963 0.01340 0.01775 0.27229 0.48477 0.02090 -0.05697 0.01147 0.00629 0.00703 1.13234 0.85474 0.09497 0.19043 0.18031 0.63741 0.26131 0.42248 0.39879 0.20123 0.17443 0.11531 0.10216 -0.10827 -0.10087 -0.00397 -0.02288 0.01908 0.01362 0.03541 0.02608 0.01232 1.09551 0.89593 0.28750 0.23949 0.24577 0.85395 0.64579 0.56919 0.57941 0.74882 0.54622 0.35405 0.37517 -0.30535 -0.02715 -0.05880 -0.05293 0.00823 0.00622 0.00881 0.00790 0.00500 1.10438 0.88479 0.22831 0.21616 0.19236 0.74086 0.53729 0.51510 0.47148 0.50519 0.34200 0.29834 0.20136 0.09707 0.02651 0.00416 -0.03572 0.01309 0.01218 0.01370 0.01427 0.00496 0.27117 0.47510 0.01779 -0.00703 0.01292 0.00422 0.00405 0.27115 0.47345 0.00722 -0.00445 0.00534 0.01282 0.00343 0.27113 0.46166 -0.00905 -0.00653 0.00795 0.00536 0.00890 1.10435 0.88487 0.21700 0.22456 0.19697 0.73800 0.51654 0.53128 0.47981 0.51124 0.29264 0.33898 0.20882 0.13934 -0.01965 0.02698 -0.05071 0.01450 0.01136 0.01225 0.01530 0.00549 0.27099 0.47205 0.01273 0.01731 0.00498 0.01276 0.00384 0.27162 0.47250 0.02635 -0.00055 0.01322 0.00464 0.00359 0.27111 0.46977 0.00347 -0.00314 0.00477 0.00685 0.00994 0.18947 0.39276 0.06995 0.07996 0.03871 0.00315 0.00311 0.24866 0.58655 0.26225 0.26389 0.00874 0.00130 0.00178 1.10536 0.88448 0.15000 0.18635 0.20188 0.80812 0.40736 0.47188 0.49995 0.28891 0.11448 0.17668 0.17863 0.38773 0.03934 -0.03030 0.02901 0.04842 0.04641 0.04586 0.05300 0.05455 1.10536 0.88453 0.16393 0.15961 0.21489 0.80654 0.43170 0.42448 0.52407 0.29476 0.13751 0.12321 0.20128 0.27946 0.02303 0.02975 -0.00874 0.04537 0.03905 0.05164 0.06501 0.04707 1.07787 0.91679 0.32464 0.42389 0.42679 1.08595 0.68057 0.83412 0.83886 0.89751 0.42079 0.63314 0.63153 -0.11961 -0.01037 0.00898 0.00858 0.00075 0.00104 0.00003 0.00223 0.00090 1.07786 0.91680 0.41741 0.33891 0.41948 1.08562 0.82499 0.70303 0.82759 0.89681 0.61397 0.44785 0.61858 -0.13008 0.00421 -0.01074 -0.00116 0.00071 0.00017 0.00122 0.00169 0.00127 1.07786 0.91680 0.41968 0.39401 0.36202 1.08536 0.82855 0.78824 0.73750 0.89853 0.61953 0.56460 0.50305 -0.13773 0.00818 0.00336 -0.02011 0.00127 0.00079 0.00195 0.00048 0.00046 1.07786 0.91679 0.39852 0.35231 0.42505 1.08474 0.79522 0.72318 0.83684 0.90120 0.57892 0.48177 0.62504 -0.14620 0.00336 -0.01387 0.01283 0.00072 0.00033 0.00089 0.00117 0.00185 1.07786 0.91679 0.33861 0.41643 0.42023 1.08571 0.70271 0.82237 0.82852 0.90031 0.44563 0.61716 0.62178 -0.13511 -0.00311 -0.00594 0.00131 0.00071 0.00110 0.00019 0.00176 0.00124 1.07786 0.91679 0.40988 0.41513 0.35108 1.08491 0.81288 0.82011 0.72082 0.90157 0.60246 0.60907 0.48057 -0.14167 0.00121 -0.00639 -0.01766 0.00163 0.00133 0.00138 0.00027 0.00040 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H H C C F F F F F F -0.976374 0.982431 0.093033 0.806677 -0.894529 -0.092751 0.084936 -0.310528 0.235021 -0.573563 0.247410 0.212785 -0.217346 0.231407 -0.408502 0.236091 -0.500567 0.374342 0.254221 0.363583 -0.028744 -0.387847 0.221795 0.231031 0.260578 -0.399910 0.205330 0.208642 0.237228 0.222881 -0.373165 -0.148085 -0.043520 -0.084979 -0.056208 -0.054392 -0.058511 -0.056277 -0.043623 -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 22 26 32 33 34 35 36 37 38 39 C C O C C C C C C C C C C B N C C C C F F F F F F -0.976374 0.982431 0.093033 0.806677 -0.894529 0.142270 0.084936 -0.063118 -0.360778 0.014061 -0.172411 -0.246345 0.374342 -0.009582 0.194138 0.325557 0.251290 -0.148085 -0.043520 -0.084979 -0.056208 -0.054392 -0.058511 -0.056277 -0.043623 -0.00000 329.188 2.872 270.761 3.521 7.620 162.705 302.058 1.968 262.028 3.700 9.321 178.015 -1363.3996 -0.0004 -0.0003 0.0004 4.4018 11.3591 14.6885 31.3925 45.4568 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 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 -1363.3995 31.2417 45.3911 46.6084 55.9085 85.8221 92.6398 110.0610 120.3490 134.1172 163.8296 170.2160 188.3435 220.3973 224.5357 259.8729 268.2376 278.7707 280.5213 291.4898 295.8015 305.2327 324.4768 368.6736 410.6964 440.6578 466.9642 507.4958 522.1840 522.9572 526.2298 536.9320 558.0884 573.2046 587.1987 593.4636 609.4789 640.6305 674.1492 683.5116 692.4508 727.4041 751.0073 762.6366 785.5104 803.9196 807.5798 820.4649 846.2132 884.2116 899.8675 915.3835 920.6152 937.0435 954.3044 960.5852 998.3986 1006.0548 1021.1503 1052.4230 1062.5755 1069.1445 1078.3579 1080.9897 1085.2301 1111.2697 1114.4219 1146.5032 1188.8525 1191.9813 1201.0732 1210.4471 1220.7658 1257.1542 1273.4146 1283.1363 1302.1877 1305.7005 1323.3927 1327.6403 1343.5335 1369.4350 1395.3603 1444.7380 1451.8249 1456.5995 1477.9844 1483.9380 1490.4553 1498.5129 1507.1907 1517.4117 1520.4309 1531.5599 1548.0554 1641.2138 1653.6120 1664.4458 1700.6817 3065.4870 3065.8202 3153.1884 3157.2925 3176.0448 3188.0446 3193.6755 3202.3677 3206.2352 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