Gaussian 16 GINC-IRENE5459 PENASFRA f_indenoPy_h2 ES64L-G16RevC.02 15-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 206.94290639999997 0 1 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s22;s21;/rC:.0962,1.8997,.0441;.2956,.5165,-.0242;1.5587,-.0795,-.0846;2.6417,.8017,-.114;2.4624,2.1852,-.0548;1.1914,2.7488,.0339;3.649,.4038,-.1761;3.3316,2.8338,-.0718;1.0686,3.8251,.0891;-1.3809,2.2246,.1217;-1.7052,2.8663,-.7031;-1.6325,2.7407,1.0534;-1.0195,-.1109,-.0439;-2.021,.8614,.0481;-2.5359,-1.8149,-.2053;-3.3363,.4451,.0302;-3.5918,-.9251,-.0927;-2.7028,-2.8795,-.321;-4.1563,1.1514,.1009;-4.6072,-1.2995,-.1105;-1.2586,-1.4127,-.1763;1.7671,-1.6617,-.0236;1.6681,-2.1125,1.3615;3.0854,-1.9996,-.5524;.9357,-2.1931,-.6706;-.5088,-2.07,-.2518; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_indenoPy_h2.log nprocshared=128 mem=30GB chk=f_indenoPy_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=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 f_indenoPy_h2 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 26 23 24 25 1.3991 1.3858 1.5144 1.3979 1.4573 1.3965 1.597 1.3963 1.0848 1.3932 1.0846 1.0847 1.0942 1.0944 1.5078 1.3989 1.3302 1.3798 1.3854 1.0838 1.3394 1.3992 1.0846 1.0824 1.0 1.46 1.46 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 26 26 23 24 25 24 25 25 119.5192 110.7081 129.7726 123.5295 107.3184 129.142 115.634 122.5919 121.647 121.6447 119.3333 119.02 121.3789 119.2681 119.3517 118.2672 121.2095 120.5228 112.1018 111.6565 102.5669 107.283 111.5649 111.7362 110.2379 125.8001 123.9238 109.1313 132.6973 118.1571 121.4806 122.1532 116.3662 118.077 121.5587 120.3625 119.7983 119.4419 120.7573 117.8696 121.0652 121.0652 109.4712 109.4712 109.4712 109.4712 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 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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 25 23 24 25 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 26 15 26 17 19 17 19 16 20 16 20 13 26 13 26 15 20 15 20 0.9441 -177.9933 -179.0348 2.0278 0.4716 -179.7842 -179.5541 0.1901 -121.4501 118.1352 -1.6503 58.5738 -61.8409 178.3736 -1.8618 174.0999 176.8302 -7.2081 -1.617 176.1972 179.5252 -2.6607 1.4313 -179.0833 -174.572 4.9133 -79.1038 160.8962 40.8962 96.619 -23.381 -143.381 -0.1225 179.4785 -179.6095 -0.0084 -0.8685 179.3854 179.5307 -0.2153 0.6211 -177.9382 120.7937 -57.7657 -119.1089 62.3318 0.5591 179.3582 -177.3044 1.4947 -178.4474 1.5526 -0.9192 179.0808 177.8086 -1.7147 -0.6476 179.8292 -178.8018 0.6246 1.2614 -179.3122 -0.4826 179.5174 179.5775 -0.4225 -0.6376 179.9437 178.8916 -0.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00971 0.01381 0.01442 0.01582 0.01920 0.01958 0.02103 0.02122 0.02152 0.02173 0.02185 0.02225 0.02248 0.02291 0.02375 0.02477 0.02627 0.03526 0.04939 0.06109 0.07154 0.08458 0.09246 0.10270 0.14350 0.15855 0.15988 0.16001 0.16009 0.16033 0.16093 0.16161 0.18698 0.21706 0.22138 0.22207 0.23109 0.23582 0.23675 0.24177 0.24351 0.24516 0.24900 0.25363 0.26111 0.29944 0.30723 0.34282 0.34340 0.34458 0.35430 0.35438 0.35441 0.35448 0.35552 0.35696 0.35798 0.38704 0.40319 0.42479 0.43865 0.45124 0.45777 0.46086 0.46575 0.47398 0.47738 0.49009 0.56308 0.58599 1.05409 -9.83302485e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.65884 2.61360 2.85459 2.65425 2.74163 2.64007 3.07328 2.63710 2.04953 2.63278 2.05059 2.04910 2.06750 2.06768 2.84156 2.65126 2.52677 2.59803 2.59276 2.04242 2.54933 2.65515 2.04894 2.04300 1.96314 2.81794 2.66978 2.31979 2.09144 1.94442 2.24718 2.15882 1.85221 2.27183 1.99957 2.16686 2.11085 2.13874 2.06592 2.07848 2.12030 2.08186 2.08094 2.05665 2.11645 2.11007 1.95184 1.96098 1.78950 1.87409 1.94883 1.93978 1.94191 2.24587 2.09517 1.89600 2.30320 2.08381 2.15528 2.10061 2.02726 2.07648 2.11250 2.09419 2.08679 2.08321 2.11303 2.12286 2.03213 2.12448 1.90987 1.94056 1.92656 1.87207 1.86106 1.95084 -0.03942 3.12715 3.08572 -0.03090 0.00678 -3.14006 -3.11517 0.02118 -2.07662 2.09750 0.01358 1.04667 -1.06241 3.13686 0.04150 -2.98419 -3.13149 0.12601 0.03785 -3.08018 -3.07655 0.08860 -0.01360 3.13828 3.01617 -0.11513 -0.85339 -2.91821 1.18957 2.41114 0.34633 -1.82908 -0.01651 3.14004 3.11472 -0.01191 0.01991 -3.11645 -3.13664 0.01019 0.00999 3.13076 2.10228 -1.06014 -2.08869 1.03208 -0.02986 3.12951 3.09049 -0.03333 -3.13548 0.09721 0.03148 -3.01902 -3.11120 0.02353 0.00774 -3.14071 3.11022 -0.01243 -0.02247 3.13806 -0.00338 3.04230 -3.13671 -0.09102 0.01963 -3.14123 -3.11517 0.00715 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0.00003 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00000 -0.00006 -0.00003 -0.00005 -0.00001 0.00011 0.00007 0.00013 0.00010 0.00005 0.00011 0.00004 0.00009 0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00014 -0.00004 0.00010 -0.00009 0.00005 -0.00008 0.00006 0.00001 -0.00011 0.00005 -0.00007 0.00011 -0.00011 0.00005 -0.00016 -0.00011 -0.00010 0.00005 0.00005 0.00004 0.00007 -0.00001 0.00002 -0.00002 0.00021 -0.00006 0.00016 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00000 0.00005 -0.00007 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 -0.00007 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00005 -0.00006 -0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00005 0.00002 0.00002 -0.00002 0.00007 0.00008 0.00004 0.00008 0.00003 0.00009 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00007 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00006 -0.00003 -0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00008 -0.00001 -0.00001 0.00006 0.00007 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 -0.00006 0.00002 -0.00006 0.00007 -0.00002 0.00006 -0.00004 -0.00002 -0.00007 0.00006 0.00001 -0.00003 0.00005 0.00004 0.00012 -0.00007 -0.00002 0.00002 0.00008 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00007 -0.00007 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00006 0.00005 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00005 -0.00007 0.00004 0.00005 0.00003 0.00005 -0.00010 -0.00002 -0.00001 -0.00008 -0.00006 -0.00004 0.00006 0.00003 0.00013 0.00010 0.00011 0.00004 0.00004 0.00004 -0.00002 0.00010 0.00005 0.00008 0.00003 0.00006 0.00001 0.00008 0.00003 -0.00013 -0.00005 -0.00007 0.00001 0.00013 0.00012 0.00018 0.00007 0.00005 0.00012 0.00008 0.00006 -0.00000 -0.00002 0.00001 -0.00009 0.00003 -0.00007 -0.00000 0.00012 -0.00009 0.00003 -0.00007 0.00005 -0.00004 -0.00014 0.00001 -0.00010 0.00012 -0.00017 0.00007 -0.00022 -0.00003 -0.00012 0.00010 0.00002 0.00002 -0.00001 0.00006 0.00003 -0.00005 0.00025 -0.00002 0.00029 -0.00008 -0.00005 0.00000 0.00003 2.65884 2.61360 2.85460 2.65425 2.74163 2.64006 3.07327 2.63711 2.04954 2.63277 2.05058 2.04910 2.06751 2.06767 2.84156 2.65126 2.52677 2.59803 2.59275 2.04243 2.54933 2.65516 2.04894 2.04300 1.96315 2.81793 2.66974 2.31982 2.09147 1.94442 2.24716 2.15879 1.85221 2.27185 1.99958 2.16693 2.11079 2.13876 2.06593 2.07846 2.12028 2.08186 2.08096 2.05665 2.11643 2.11009 1.95178 1.96103 1.78950 1.87410 1.94880 1.93981 1.94190 2.24586 2.09519 1.89601 2.30320 2.08380 2.15527 2.10061 2.02728 2.07648 2.11248 2.09420 2.08680 2.08319 2.11304 2.12285 2.03211 2.12453 1.90980 1.94060 1.92660 1.87210 1.86112 1.95074 -0.03944 3.12714 3.08564 -0.03096 0.00674 -3.14000 -3.11514 0.02130 -2.07651 2.09760 0.01362 1.04671 -1.06236 3.13684 0.04160 -2.98414 -3.13141 0.12604 0.03791 -3.08017 -3.07648 0.08863 -0.01373 3.13823 3.01610 -0.11512 -0.85326 -2.91809 1.18975 2.41121 0.34638 -1.82896 -0.01644 3.14010 3.11471 -0.01193 0.01993 -3.11653 -3.13661 0.01012 0.00999 3.13088 2.10219 -1.06010 -2.08876 1.03213 -0.02989 3.12937 3.09050 -0.03343 -3.13535 0.09704 0.03155 -3.01924 -3.11123 0.02341 0.00785 -3.14070 3.11025 -0.01244 -0.02241 3.13809 -0.00343 3.04255 -3.13673 -0.09074 0.01955 -3.14129 -3.11517 0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000539 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.440406e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 26 23 24 25 1.407 1.3831 1.5106 1.4046 1.4508 1.3971 1.6263 1.3955 1.0846 1.3932 1.0851 1.0843 1.0941 1.0942 1.5037 1.403 1.3371 1.3748 1.372 1.0808 1.349 1.405 1.0843 1.0811 1.0388 1.4912 1.4128 1.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 26 26 23 24 25 24 25 25 119.831 111.4069 128.7541 123.6915 106.1235 130.1663 114.5669 124.1521 120.943 122.5409 118.3686 119.088 121.4841 119.2815 119.229 117.8376 121.2635 120.8982 111.8322 112.3558 102.531 107.3777 111.6595 111.1409 111.2633 128.6787 120.0445 108.6327 131.9636 119.3937 123.4884 120.3561 116.1536 118.9734 121.0374 119.988 119.5642 119.3592 121.0675 121.6308 116.4323 121.7237 109.4275 111.1861 110.3836 107.2619 106.6311 111.7748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 25 23 24 25 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 26 15 26 17 19 17 19 16 20 16 20 13 26 13 26 15 20 15 -2.2585 179.1723 176.7985 -1.7706 0.3884 -179.9124 -178.4858 1.2134 -118.9813 120.1776 0.7779 59.9697 -60.8714 179.7289 2.3776 -170.9813 -179.4213 7.2198 2.1686 -176.4815 -176.2735 5.0765 -0.7795 179.8102 172.8137 -6.5967 -48.8957 -167.2009 68.1572 138.1484 19.8433 -104.7987 -0.9462 179.9113 178.4601 -0.6824 1.141 -178.5593 -179.716 0.5836 0.5724 179.3794 120.4518 -60.7413 -119.6729 59.1341 -1.7107 179.3075 177.0719 -1.9099 -179.6496 5.5696 1.8037 -172.9771 -178.2587 1.348 0.4437 -179.9496 178.2026 -0.7122 -1.2874 179.7978 -0.1939 174.3109 -179.72 -5.2153 1.1249 -179.9793 -178.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 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 0 206.94290639999997 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s22;s21;/rC:.0962,1.8997,.0441;.2956,.5165,-.0241;1.5587,-.0794,-.0846;2.6417,.8017,-.114;2.4624,2.1852,-.0548;1.1914,2.7488,.0339;3.649,.4038,-.1761;3.3315,2.8337,-.0718;1.0686,3.8251,.0891;-1.3809,2.2246,.1217;-1.7052,2.8663,-.7031;-1.6325,2.7407,1.0534;-1.0195,-.1109,-.0439;-2.021,.8614,.048;-2.5359,-1.8149,-.2053;-3.3364,.4451,.0302;-3.5918,-.9251,-.0927;-2.7028,-2.8795,-.321;-4.1563,1.1514,.1009;-4.6072,-1.2995,-.1104;-1.2586,-1.4127,-.1763;1.7671,-1.6616,-.0236;1.6681,-2.1125,1.3615;3.0854,-1.9996,-.5524;.9357,-2.1931,-.6706;-.5088,-2.07,-.2518; 0.000000 1.399114 0.000000 2.464225 1.397924 0.000000 2.776737 2.365076 1.396514 0.000000 2.385378 2.734964 2.438438 1.396297 0.000000 1.385761 2.405919 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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 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0|6D+1|6D-1|6D+2|6D-2|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88472 0.22626 0.23878 0.16698 0.76321 0.52023 0.53728 0.43027 0.40779 0.21151 0.22505 0.34719 -0.21068 -0.14132 0.09890 0.01406 0.00448 0.00997 0.01234 0.02681 0.01990 1.10434 0.88478 0.22948 0.22865 0.18340 0.75445 0.52199 0.52596 0.47319 0.40345 0.11842 0.21153 0.39014 0.24255 0.07176 -0.01369 -0.07540 0.00466 0.00996 0.00884 0.02553 0.02497 1.10458 0.88462 0.22494 0.25359 0.14423 0.76824 0.52006 0.57695 0.38007 0.51189 0.13709 0.24099 0.31021 -0.00898 0.00134 0.35024 0.00841 0.00379 0.00977 0.00774 0.01662 0.01864 1.10443 0.88470 0.23529 0.23473 0.16639 0.75575 0.53103 0.52743 0.42813 0.46931 0.27169 0.15048 0.36814 -0.28280 0.07535 -0.06856 0.00968 0.00370 0.00425 0.00853 0.02303 0.01896 1.10447 0.88466 0.23455 0.23871 0.16011 0.76097 0.52827 0.53518 0.41385 0.44387 0.20580 0.19036 0.35482 0.19654 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0.27688 0.36703 0.36645 0.16114 0.10123 0.08903 0.12619 0.08101 -0.00344 0.02751 0.02099 0.04341 0.05027 0.02744 0.06067 0.05064 1.07784 0.91683 0.38770 0.39886 0.39394 1.06848 0.77536 0.79163 0.78663 0.91858 0.61538 0.62711 0.60637 -0.16313 0.02128 0.04748 0.00876 0.00038 0.00050 0.00055 0.00026 0.00041 1.07784 0.91685 0.36152 0.40926 0.41023 1.07118 0.74404 0.80902 0.81216 0.88960 0.49593 0.63501 0.63082 -0.10138 0.03232 0.03974 0.04214 0.00042 0.00066 0.00007 0.00105 0.00074 0.26551 0.54734 0.24605 -0.04222 0.00122 0.00184 0.00757 0.24060 0.36992 -0.06134 -0.02250 0.02752 0.01541 0.00954 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 C C C C C C H H H C H H C C C C C H H H N B F F H H 0.101807 -0.328961 -0.465022 0.080373 -0.369628 -0.127758 0.238211 0.231200 0.211986 -0.555875 0.230631 0.229338 -1.312551 0.402171 0.402548 0.913531 -0.720649 0.302692 0.278745 0.269287 0.044570 0.110228 -0.281219 -0.279212 -0.027309 0.420866 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.406389 -0.399656 -0.339003 -0.325788 -0.316921 -0.033288 0.001920 0.030489 0.041672 0.047609 1.988210 1.228204 1.759448 1.206452 1.246880 1.468713 1.321445 0.138597 0.134506 0.562278 7.398396969811D+02 -12.3511 5.5087 0.1038 13.5243 -80.9218 -87.7402 -97.3121 19.0565 -0.0072 0.4842 7.7363 0.9178 -8.6541 19.0565 -0.0072 0.4842 -107.3151 16.2414 1.9657 -51.1448 26.7203 0.8426 1.1464 -5.4062 -1.1349 0.8018 -2346.3516 -1560.9562 -147.2270 132.4017 17.8521 76.1866 8.3760 19.3130 -6.2565 -683.3472 -498.7234 -320.9508 -3.2908 3.2607 -29.9917 0 -742.6607386 4.224E-9 7.092E-6 5.7517304,0.6823911,-6.4341214,14.1680393,-0.0053516,0.3600114 C01 [X(C12H10B1F2N1)] -4.8592838 2.1672917 0.0408563 0.000012305 -0.000006049 0.000000593 -0.000001266 0.000000115 0.000000951 -0.000018251 -0.000003564 -0.000002461 -0.000000700 -0.000015097 0.000010496 0.000006399 -0.000000061 -0.000000213 0.000005468 -0.000000526 -0.000001734 0.000002696 -0.000006317 0.000000544 0.000004837 -0.000008574 0.000003467 0.000004587 -0.000002992 0.000007111 -0.000001168 0.000005354 0.000010843 0.000007655 0.000002854 -0.000000368 0.000004054 0.000003107 -0.000000000 -0.000009865 -0.000000704 -0.000001320 0.000005123 0.000008499 0.000004083 -0.000005524 0.000007913 -0.000010420 -0.000000376 0.000005726 -0.000010819 -0.000000635 0.000004095 -0.000000065 -0.000007261 0.000004122 -0.000001479 0.000003326 0.000008995 0.000002192 -0.000002127 0.000007537 -0.000002684 -0.000015779 0.000002245 0.000020010 0.000005525 -0.000004848 0.000004961 -0.000006897 0.000007320 -0.000002642 -0.000011302 -0.000006240 -0.000010450 0.000005368 -0.000005846 -0.000006019 0.000013809 -0.000007066 -0.000014580 206.94290639999997 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s22;s21;/rC:.0988,1.8942,.0378;.318,.505,-.0016;1.5927,-.081,-.0688;2.6525,.8289,-.0417;2.4556,2.2086,.0292;1.1767,2.7605,.0577;3.6648,.4424,-.0872;3.3176,2.8674,.0487;1.0345,3.8351,.0895;-1.3762,2.22,.0293;-1.6565,2.815,-.845;-1.6839,2.7798,.9177;-.9957,-.1107,.0065;-2.0112,.8573,.0001;-2.5919,-1.8284,.0385;-3.3261,.4558,-.0082;-3.6181,-.9186,-.0005;-2.7442,-2.8979,.0749;-4.1321,1.181,-.0141;-4.6398,-1.2719,-.0069;-1.3094,-1.4099,.0432;1.857,-1.6651,-.3255;1.0009,-2.4664,.5957;3.2003,-2.009,-.055;1.529,-1.9737,-1.4675;-.5187,-2.0735,.1598; Gaussian 16 GINC-IRENE5459 PENASFRA f_indenoPy_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.94290639999997 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s22;s21;/rC:.0988,1.8942,.0378;.318,.505,-.0016;1.5927,-.081,-.0688;2.6525,.8289,-.0417;2.4556,2.2086,.0292;1.1767,2.7605,.0577;3.6648,.4424,-.0872;3.3176,2.8674,.0487;1.0345,3.8351,.0895;-1.3762,2.22,.0293;-1.6565,2.815,-.845;-1.6839,2.7798,.9177;-.9957,-.1107,.0065;-2.0112,.8573,.0001;-2.5919,-1.8284,.0385;-3.3261,.4558,-.0082;-3.6181,-.9186,-.0005;-2.7442,-2.8979,.0749;-4.1321,1.181,-.0141;-4.6398,-1.2719,-.0069;-1.3094,-1.4099,.0432;1.857,-1.6651,-.3255;1.0009,-2.4664,.5957;3.2003,-2.009,-.055;1.529,-1.9737,-1.4675;-.5187,-2.0735,.1598; f_indenoPy_h2 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 26 23 24 25 1.407 1.3831 1.5106 1.4046 1.4508 1.3971 1.6263 1.3955 1.0846 1.3932 1.0851 1.0843 1.0941 1.0942 1.5037 1.403 1.3371 1.3748 1.372 1.0808 1.349 1.405 1.0843 1.0811 1.0388 1.4912 1.4128 1.2276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 26 26 23 24 25 24 25 25 119.831 111.4069 128.7541 123.6915 106.1235 130.1663 114.5669 124.1521 120.943 122.5409 118.3686 119.088 121.4841 119.2815 119.229 117.8376 121.2635 120.8982 111.8322 112.3558 102.531 107.3777 111.6595 111.1409 111.2633 128.6787 120.0445 108.6327 131.9636 119.3937 123.4884 120.3561 116.1536 118.9734 121.0374 119.988 119.5642 119.3592 121.0675 121.6308 116.4323 121.7237 109.4275 111.1861 110.3836 107.2619 106.6311 111.7748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 25 23 24 25 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 26 15 26 17 19 17 19 16 20 16 20 13 26 13 26 15 20 15 20 -2.2585 179.1723 176.7985 -1.7706 0.3884 -179.9124 -178.4858 1.2134 -118.9813 120.1776 0.7779 59.9697 -60.8714 179.7289 2.3776 -170.9813 -179.4213 7.2198 2.1686 -176.4815 -176.2735 5.0765 -0.7795 179.8102 172.8137 -6.5967 -48.8957 -167.2009 68.1572 138.1484 19.8433 -104.7987 -0.9462 179.9113 178.4601 -0.6824 1.141 -178.5593 -179.716 0.5836 0.5724 179.3794 120.4518 -60.7413 -119.6729 59.1341 -1.7107 179.3075 177.0719 -1.9099 -179.6496 5.5696 1.8037 -172.9771 -178.2587 1.348 0.4437 -179.9496 178.2026 -0.7122 -1.2874 179.7978 -0.1939 174.3109 -179.72 -5.2153 1.1249 -179.9793 -178.486 0.4098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00374 0.00528 0.00969 0.01226 0.01298 0.01447 0.01715 0.01748 0.01961 0.02005 0.02192 0.02399 0.02478 0.02488 0.02573 0.02785 0.02848 0.03064 0.04299 0.04646 0.05025 0.06055 0.07096 0.08333 0.10169 0.10946 0.11065 0.11861 0.12017 0.12080 0.12436 0.12690 0.13932 0.15439 0.15674 0.16625 0.18034 0.19020 0.19275 0.19470 0.19624 0.21041 0.21242 0.21866 0.23100 0.24188 0.24798 0.26671 0.28048 0.30420 0.31445 0.33512 0.33627 0.33989 0.34619 0.35581 0.35933 0.36118 0.36219 0.36310 0.36859 0.37196 0.38103 0.41406 0.43455 0.45448 0.46899 0.49433 0.50942 0.52744 0.55315 0.98137 Angle between quadratic step and forces= 63.35 degrees. 1 2 0.00018529 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.65884 2.61360 2.85459 2.65425 2.74163 2.64007 3.07328 2.63710 2.04953 2.63278 2.05059 2.04910 2.06750 2.06768 2.84156 2.65126 2.52677 2.59803 2.59276 2.04242 2.54933 2.65515 2.04894 2.04300 1.96314 2.81794 2.66978 2.31979 2.09144 1.94442 2.24718 2.15882 1.85221 2.27183 1.99957 2.16686 2.11085 2.13874 2.06592 2.07848 2.12030 2.08186 2.08094 2.05665 2.11645 2.11007 1.95184 1.96098 1.78950 1.87409 1.94883 1.93978 1.94191 2.24587 2.09517 1.89600 2.30320 2.08381 2.15528 2.10061 2.02726 2.07648 2.11250 2.09419 2.08679 2.08321 2.11303 2.12286 2.03213 2.12448 1.90987 1.94056 1.92656 1.87207 1.86106 1.95084 -0.03942 3.12715 3.08572 -0.03090 0.00678 -3.14006 -3.11517 0.02118 -2.07662 2.09750 0.01358 1.04667 -1.06241 3.13686 0.04150 -2.98419 -3.13149 0.12601 0.03785 -3.08018 -3.07655 0.08860 -0.01360 3.13828 3.01617 -0.11513 -0.85339 -2.91821 1.18957 2.41114 0.34633 -1.82908 -0.01651 3.14004 3.11472 -0.01191 0.01991 -3.11645 -3.13664 0.01019 0.00999 3.13076 2.10228 -1.06014 -2.08869 1.03208 -0.02986 3.12951 3.09049 -0.03333 -3.13548 0.09721 0.03148 -3.01902 -3.11120 0.02353 0.00774 -3.14071 3.11022 -0.01243 -0.02247 3.13806 -0.00338 3.04230 -3.13671 -0.09102 0.01963 -3.14123 -3.11517 0.00715 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00007 0.00000 -0.00002 -0.00000 0.00004 -0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00015 -0.00015 0.00002 0.00001 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00006 -0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00010 -0.00006 0.00001 0.00009 0.00001 0.00007 -0.00011 -0.00003 -0.00006 -0.00006 -0.00009 -0.00004 0.00004 0.00000 0.00009 0.00019 0.00019 0.00010 0.00015 0.00016 0.00006 0.00010 0.00007 0.00014 0.00011 0.00005 0.00005 0.00002 0.00001 -0.00012 -0.00004 -0.00007 0.00001 0.00033 0.00035 0.00043 0.00028 0.00030 0.00038 0.00006 0.00004 -0.00002 -0.00003 0.00002 -0.00006 0.00004 -0.00004 -0.00006 0.00009 -0.00018 -0.00003 -0.00016 -0.00001 0.00001 -0.00012 0.00001 -0.00011 0.00009 -0.00031 0.00008 -0.00032 -0.00005 -0.00012 0.00011 0.00004 -0.00000 -0.00004 0.00005 0.00002 -0.00005 0.00036 0.00000 0.00041 -0.00009 -0.00005 -0.00001 0.00003 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00007 0.00000 -0.00002 -0.00000 0.00004 -0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00015 -0.00015 0.00002 0.00001 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00006 -0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00010 -0.00006 0.00001 0.00009 0.00001 0.00007 -0.00011 -0.00003 -0.00006 -0.00006 -0.00009 -0.00004 0.00004 0.00000 0.00009 0.00019 0.00019 0.00010 0.00015 0.00016 0.00006 0.00010 0.00007 0.00014 0.00011 0.00005 0.00005 0.00002 0.00001 -0.00012 -0.00004 -0.00007 0.00001 0.00033 0.00035 0.00043 0.00028 0.00030 0.00038 0.00006 0.00004 -0.00002 -0.00003 0.00002 -0.00006 0.00004 -0.00004 -0.00006 0.00009 -0.00018 -0.00003 -0.00016 -0.00001 0.00001 -0.00012 0.00001 -0.00011 0.00009 -0.00031 0.00008 -0.00032 -0.00005 -0.00012 0.00011 0.00004 -0.00000 -0.00004 0.00005 0.00002 -0.00005 0.00036 0.00000 0.00041 -0.00009 -0.00005 -0.00001 0.00003 2.65884 2.61360 2.85460 2.65424 2.74164 2.64007 3.07329 2.63711 2.04954 2.63277 2.05058 2.04910 2.06751 2.06767 2.84156 2.65126 2.52677 2.59804 2.59276 2.04243 2.54932 2.65515 2.04894 2.04300 1.96320 2.81795 2.66976 2.31979 2.09148 1.94442 2.24715 2.15879 1.85221 2.27186 1.99957 2.16702 2.11070 2.13876 2.06593 2.07845 2.12028 2.08185 2.08096 2.05665 2.11642 2.11010 1.95176 1.96104 1.78950 1.87410 1.94878 1.93984 1.94190 2.24584 2.09521 1.89601 2.30321 2.08379 2.15527 2.10061 2.02728 2.07648 2.11249 2.09420 2.08680 2.08320 2.11303 2.12284 2.03208 2.12457 1.90981 1.94057 1.92664 1.87208 1.86114 1.95072 -0.03945 3.12709 3.08565 -0.03100 0.00674 -3.14002 -3.11516 0.02126 -2.07642 2.09769 0.01367 1.04682 -1.06225 3.13692 0.04160 -2.98411 -3.13135 0.12612 0.03790 -3.08014 -3.07653 0.08861 -0.01372 3.13824 3.01610 -0.11512 -0.85306 -2.91786 1.18999 2.41143 0.34664 -1.82870 -0.01645 3.14009 3.11470 -0.01194 0.01994 -3.11651 -3.13660 0.01014 0.00993 3.13085 2.10210 -1.06017 -2.08884 1.03207 -0.02985 3.12939 3.09050 -0.03345 -3.13539 0.09690 0.03156 -3.01934 -3.11125 0.02340 0.00786 -3.14068 3.11022 -0.01247 -0.02242 3.13808 -0.00343 3.04266 -3.13670 -0.09061 0.01955 -3.14128 -3.11518 0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001380 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.358267e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 26 23 24 25 1.407 1.3831 1.5106 1.4046 1.4508 1.3971 1.6263 1.3955 1.0846 1.3932 1.0851 1.0843 1.0941 1.0942 1.5037 1.403 1.3371 1.3748 1.372 1.0808 1.349 1.405 1.0843 1.0811 1.0388 1.4912 1.4128 1.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 26 26 23 24 25 24 25 25 119.831 111.4069 128.7541 123.6915 106.1235 130.1663 114.5669 124.1521 120.943 122.5409 118.3686 119.088 121.4841 119.2815 119.229 117.8376 121.2635 120.8982 111.8322 112.3558 102.531 107.3777 111.6595 111.1409 111.2633 128.6787 120.0445 108.6327 131.9636 119.3937 123.4884 120.3561 116.1536 118.9734 121.0374 119.988 119.5642 119.3592 121.0675 121.6308 116.4323 121.7237 109.4275 111.1861 110.3836 107.2619 106.6311 111.7748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 25 23 24 25 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 26 15 26 17 19 17 19 16 20 16 20 13 26 13 26 15 20 15 -2.2585 179.1723 176.7985 -1.7706 0.3884 -179.9124 -178.4858 1.2134 -118.9813 120.1776 0.7779 59.9697 -60.8714 179.7289 2.3776 -170.9813 -179.4213 7.2198 2.1686 -176.4815 -176.2735 5.0765 -0.7795 179.8102 172.8137 -6.5967 -48.8957 -167.2009 68.1572 138.1484 19.8433 -104.7987 -0.9462 179.9113 178.4601 -0.6824 1.141 -178.5593 -179.716 0.5836 0.5724 179.3794 120.4518 -60.7413 -119.6729 59.1341 -1.7107 179.3075 177.0719 -1.9099 -179.6496 5.5696 1.8037 -172.9771 -178.2587 1.348 0.4437 -179.9496 178.2026 -0.7122 -1.2874 179.7978 -0.1939 174.3109 -179.72 -5.2153 1.1249 -179.9793 -178.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.406998 0.000000 2.478902 1.404567 0.000000 2.768163 2.357169 1.397064 0.000000 2.377700 2.733578 2.448791 1.395496 0.000000 1.383059 2.414229 2.874681 2.432941 1.393205 0.000000 3.852298 3.348490 2.137276 1.084567 2.143661 3.403773 0.000000 3.362743 3.818523 3.417954 2.146201 1.085123 2.143581 2.453521 0.000000 2.155286 3.407532 3.958858 3.416439 2.160636 1.084339 4.296482 2.479968 0.000000 1.510583 2.411013 3.757583 4.262739 3.831822 2.609662 5.346581 4.738286 2.902366 0.000000 2.169817 3.153779 4.421197 4.812179 4.247452 2.974004 5.875349 5.053972 3.025794 1.094076 0.000000 2.176327 3.166645 4.460257 4.850853 4.272125 2.987129 5.923026 5.077183 3.031424 1.094169 1.763317 0.000000 2.284349 1.450807 2.589669 3.767506 4.158189 3.600772 4.694142 5.241649 4.438167 2.361676 3.117884 3.107828 0.000000 2.351297 2.355750 3.724754 4.663981 4.666802 3.713265 5.691871 5.695525 4.260468 1.503687 2.161596 2.155242 1.402987 0.000000 4.593237 3.730159 4.536097 5.879757 6.463348 5.938138 6.657289 7.548071 6.725248 4.227072 4.818415 4.778398 2.345163 2.748086 0.000000 3.714925 3.644440 4.948393 5.990286 6.041619 5.058759 6.991372 7.068050 5.517600 2.629799 3.008921 2.992480 2.398311 1.374820 2.399775 0.000000 4.661332 4.185612 5.278139 6.509632 6.831489 6.043916 7.409501 7.901865 6.652200 3.857137 4.301215 4.273371 2.744050 2.394934 1.372030 1.405044 0.000000 5.572024 4.578428 5.173376 6.559430 7.288023 6.884102 7.229045 8.365643 7.720811 5.297744 5.887771 5.836939 3.290952 3.826758 1.080804 3.404767 2.164955 0.000000 4.290806 4.501151 5.862505 6.793717 6.667412 5.539182 7.832127 7.638367 5.809309 2.945484 3.080352 3.068821 3.392016 2.145432 3.381090 1.084250 2.161623 4.309459 0.000000 5.699130 5.266619 6.345592 7.588938 7.903125 7.077860 8.480117 8.969776 7.634669 4.779709 5.128842 5.099813 3.824704 3.382741 2.122675 2.170416 1.081109 2.498793 2.504919 0.000000 3.591696 2.513439 3.193906 4.551515 5.221988 4.855283 5.309570 6.301190 5.745097 3.630596 4.331180 4.296345 1.337109 2.373753 1.349045 2.747791 2.360765 2.067225 3.831899 3.333612 0.000000 3.986464 2.680004 1.626310 2.633096 3.935665 4.493981 2.786855 4.776706 5.576754 5.066938 5.717116 5.817246 3.265604 4.629430 4.466771 5.609196 5.535301 4.780262 6.638223 6.516496 3.198025 0.000000 4.487797 3.106808 2.545940 3.740725 4.928776 5.257530 4.003014 5.840903 6.321880 5.285333 6.085308 5.902097 3.143765 4.524955 3.691352 5.256159 4.907831 3.805689 6.326413 5.797266 2.599883 1.491192 0.000000 4.986323 3.824988 2.510293 2.890330 4.283696 5.182334 2.495264 4.878962 6.234160 6.231924 6.890836 6.909008 4.605849 5.948030 5.795799 6.976484 6.905270 6.011981 7.996354 7.874857 4.550435 1.412786 2.338786 0.000000 4.390011 3.123958 2.354267 3.339092 4.537634 4.986331 3.507775 5.379056 6.034101 5.316798 5.785004 6.213498 3.466636 4.764618 4.389893 5.621724 5.455095 4.636072 6.641694 6.378100 3.264459 1.227582 2.185968 2.188524 0.000000 4.017312 2.715614 2.912087 4.303587 5.215334 5.123740 4.888027 6.256368 6.109707 4.380276 5.118734 5.048404 2.025761 3.292839 2.091161 3.782445 3.311462 2.374763 4.866056 4.201663 1.038847 2.458919 1.629032 3.725775 2.617461 0.000000 0.7828119 0.4925372 0.3064905 1 -742.660738583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.50D-14 1.23D-09 XBig12= 1.23D+02 5.47D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.50D-14 1.23D-09 XBig12= 1.13D+01 3.99D-01. 78 vectors produced by pass 2 Test12= 2.50D-14 1.23D-09 XBig12= 2.86D-01 9.26D-02. 78 vectors produced by pass 3 Test12= 2.50D-14 1.23D-09 XBig12= 2.49D-03 8.02D-03. 78 vectors produced by pass 4 Test12= 2.50D-14 1.23D-09 XBig12= 1.95D-05 4.21D-04. 78 vectors produced by pass 5 Test12= 2.50D-14 1.23D-09 XBig12= 1.51D-07 3.71D-05. 78 vectors produced by pass 6 Test12= 2.50D-14 1.23D-09 XBig12= 1.06D-09 2.47D-06. 37 vectors produced by pass 7 Test12= 2.50D-14 1.23D-09 XBig12= 6.76D-12 2.52D-07. 3 vectors produced by pass 8 Test12= 2.50D-14 1.23D-09 XBig12= 4.72D-14 1.44D-08. 2 vectors produced by pass 9 Test12= 2.50D-14 1.23D-09 XBig12= 3.01D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 588 with 81 vectors. Isotropic polarizability for W= 0.000000 188.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.406389 -0.399656 -0.339003 -0.325788 -0.316921 -0.033288 0.001920 0.030489 0.041672 0.047609 1.988211 1.228204 1.759448 1.206452 1.246880 1.468713 1.321445 0.138597 0.134506 0.562279 7.398396968061D+02 PT28690.300S 2023-03-15T20:13:48.000 -10.35159 -10.34333 -10.33857 -10.32193 -10.31468 -10.30811 -10.29715 -10.29455 -10.28181 -10.27384 -6.85583 -1.23991 -1.21136 -1.14245 -1.00980 -0.96590 -0.93537 -0.88059 -0.85713 -0.82394 -0.79107 -0.75715 -0.72915 -0.69679 -0.66407 -0.63858 -0.62471 -0.60263 -0.59722 -0.58351 -0.56329 -0.54932 -0.54446 -0.53949 -0.52632 -0.51774 -0.51337 -0.50684 -0.48493 -0.47768 -0.46631 -0.46064 -0.44526 -0.43266 -0.42749 -0.42235 -0.40639 -0.39966 -0.33900 -0.32579 -0.31692 -0.03329 0.00192 0.03049 0.04167 0.04761 0.05030 0.05849 0.06584 0.06848 0.07384 0.07574 0.08346 0.08905 0.09257 0.10688 0.11043 0.11539 0.12428 0.12774 0.13288 0.13586 0.13889 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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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 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|23 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|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88472 0.22626 0.23878 0.16698 0.76321 0.52023 0.53728 0.43027 0.40779 0.21151 0.22505 0.34719 -0.21068 -0.14132 0.09890 0.01406 0.00448 0.00997 0.01234 0.02681 0.01990 1.10434 0.88478 0.22948 0.22865 0.18340 0.75445 0.52199 0.52596 0.47319 0.40345 0.11842 0.21153 0.39014 0.24255 0.07176 -0.01369 -0.07540 0.00466 0.00996 0.00884 0.02553 0.02497 1.10458 0.88462 0.22494 0.25359 0.14423 0.76824 0.52006 0.57695 0.38007 0.51189 0.13709 0.24099 0.31021 -0.00898 0.00134 0.35024 0.00841 0.00379 0.00977 0.00774 0.01662 0.01864 1.10443 0.88470 0.23529 0.23473 0.16639 0.75575 0.53103 0.52743 0.42813 0.46931 0.27169 0.15048 0.36814 -0.28280 0.07535 -0.06856 0.00968 0.00370 0.00425 0.00853 0.02303 0.01896 1.10447 0.88466 0.23455 0.23871 0.16011 0.76097 0.52827 0.53518 0.41385 0.44387 0.20580 0.19036 0.35482 0.19654 0.01442 0.02740 0.01635 0.00371 0.00687 0.00862 0.01678 0.02332 1.10436 0.88472 0.23685 0.23126 0.17438 0.75061 0.53257 0.51965 0.44677 0.47016 0.13111 0.25149 0.37104 -0.08347 -0.13958 0.16696 0.02112 0.00377 0.01013 0.00414 0.02189 0.01783 0.27214 0.48345 0.02828 -0.04674 0.01311 0.00607 0.00549 0.27238 0.49449 0.02175 -0.04401 0.01080 0.00796 0.00543 0.27157 0.49597 0.03303 -0.03756 0.00437 0.01454 0.00609 1.10427 0.88497 0.20805 0.21198 0.22201 0.74195 0.51645 0.51931 0.53326 0.37499 0.17931 0.21528 0.37095 0.48596 -0.08783 0.00036 0.01669 0.00919 0.00969 0.01299 0.01313 0.01291 0.26725 0.47159 -0.00055 0.00809 0.00511 0.00740 0.01049 0.26724 0.47152 -0.00007 0.00897 0.00521 0.00710 0.01068 1.10454 0.88458 0.24733 0.22301 0.15792 0.77681 0.56637 0.49991 0.41814 0.36928 0.14430 -0.01223 0.29461 0.52916 0.82461 0.08620 0.09834 0.00613 0.01357 0.01917 0.02972 0.03107 1.10440 0.88469 0.24201 0.22696 0.16979 0.76029 0.53388 0.52778 0.43831 0.43625 0.18475 0.30993 0.35770 -0.70203 0.40636 -0.29407 -0.06097 0.00447 0.00928 0.01037 0.01909 0.02857 1.10448 0.88460 0.21942 0.24595 0.16735 0.76308 0.49440 0.54604 0.42988 0.45028 0.06706 0.20498 0.31999 -0.44013 -0.05931 0.09430 0.02628 0.00524 0.01794 0.00503 0.02985 0.02074 1.10449 0.88460 0.24162 0.23674 0.15439 0.76352 0.53887 0.53725 0.40426 0.46373 0.19403 0.15243 0.31695 -1.02434 -0.01854 0.04199 0.03415 0.00371 0.00797 0.00800 0.01744 0.02320 1.10435 0.88470 0.23662 0.23432 0.17267 0.75080 0.53027 0.52911 0.44508 0.48266 0.27743 0.15472 0.36764 0.36099 0.14776 -0.00269 -0.01072 0.00385 0.00488 0.00864 0.01766 0.01990 0.26989 0.48254 -0.01064 -0.06878 0.00344 0.01559 0.00527 0.27009 0.48995 0.00337 -0.06674 0.01058 0.00915 0.00486 0.26996 0.48505 -0.00310 -0.04624 0.01407 0.00521 0.00577 1.09527 0.89579 0.26916 0.26836 0.26715 0.85416 0.61490 0.60957 0.61463 0.67826 0.30223 0.34263 0.52297 -0.14287 -0.16279 -0.04631 -0.06061 0.00240 0.00442 0.00476 0.01015 0.01120 1.13247 0.85509 0.12783 0.15855 0.16172 0.60767 0.27688 0.36703 0.36645 0.16114 0.10123 0.08903 0.12619 0.08101 -0.00344 0.02751 0.02099 0.04341 0.05027 0.02744 0.06067 0.05064 1.07784 0.91683 0.38770 0.39886 0.39394 1.06848 0.77536 0.79163 0.78663 0.91858 0.61538 0.62711 0.60637 -0.16313 0.02128 0.04748 0.00876 0.00038 0.00050 0.00055 0.00026 0.00041 1.07784 0.91685 0.36152 0.40926 0.41023 1.07118 0.74404 0.80902 0.81216 0.88960 0.49593 0.63501 0.63082 -0.10138 0.03232 0.03974 0.04214 0.00042 0.00066 0.00007 0.00105 0.00074 0.26551 0.54734 0.24605 -0.04222 0.00122 0.00184 0.00757 0.24060 0.36992 -0.06134 -0.02250 0.02752 0.01541 0.00954 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 C C C C C C H H H C H H C C C C C H H H N B F F H H 0.101808 -0.328961 -0.465022 0.080373 -0.369628 -0.127758 0.238211 0.231200 0.211986 -0.555875 0.230631 0.229338 -1.312551 0.402171 0.402548 0.913531 -0.720649 0.302692 0.278745 0.269287 0.044570 0.110228 -0.281219 -0.279212 -0.027309 0.420866 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 24 C C C C C C C C C C C C N B F F 0.101808 -0.328961 -0.465022 0.318585 -0.138428 0.084228 -0.095906 -1.312551 0.402171 0.705240 1.192276 -0.451362 0.465436 0.082919 -0.281219 -0.279212 -0.00000 257.027 28.944 209.800 -1.225 3.814 98.909 225.245 14.919 204.164 0.008 1.889 107.839 -8.3426 -0.0009 -0.0007 -0.0005 2.9069 5.7131 54.6433 79.3530 117.8404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5747 79.3376 117.8401 166.0535 180.6582 224.6732 243.0669 270.2173 287.4186 351.9887 421.0853 433.4382 452.6720 477.5798 497.0414 548.0618 566.8795 574.6940 637.3772 649.6756 691.3873 750.2939 780.4996 793.4830 801.2249 812.9481 824.8057 867.6918 918.4290 933.5536 957.9849 975.9253 981.1215 1018.4455 1026.9410 1030.4398 1046.3312 1080.9523 1085.9232 1117.1302 1133.6930 1148.4792 1178.5591 1192.4909 1209.0076 1218.4917 1246.1220 1262.0368 1289.8380 1314.9282 1353.3560 1400.0050 1414.5312 1448.5786 1459.6875 1510.1701 1515.3191 1589.9917 1650.7987 1658.7720 1692.3883 1710.1125 2363.1189 3065.9772 3106.6916 3162.2962 3183.1684 3198.6097 3207.5462 3208.0529 3239.1010 3257.1708 8.7492 4.4478 5.4477 4.8197 8.3136 6.3794 2.2266 5.7443 6.6222 6.2506 3.5262 5.1816 10.1925 2.9789 4.6118 4.2127 5.8839 3.2814 5.9930 5.9566 4.4765 4.1328 4.8978 2.9916 1.4957 1.6677 3.2087 4.8762 3.4883 1.8924 1.4322 1.6376 2.2811 1.4762 1.3471 1.3632 4.0993 2.0873 1.4582 1.5431 1.7180 1.7782 1.1404 1.3080 1.4040 1.6690 2.5805 2.8180 2.9439 1.9685 4.8350 1.9134 2.7792 1.1571 3.0743 2.6930 2.5626 2.5992 6.0633 6.4739 4.6839 4.2046 1.0782 1.0611 1.1026 1.0913 1.0870 1.0919 1.0968 1.0928 1.0923 1.0992 0.0154 0.0165 0.0446 0.0783 0.1599 0.1897 0.0775 0.2471 0.3223 0.4563 0.3684 0.5736 1.2305 0.4003 0.6713 0.7455 1.1140 0.6385 1.4345 1.4813 1.2608 1.3708 1.7579 1.1098 0.5657 0.6494 1.2861 2.1630 1.7336 0.9717 0.7744 0.9189 1.2937 0.9022 0.8371 0.8528 2.6442 1.4370 1.0131 1.1346 1.3010 1.3819 0.9333 1.0959 1.2091 1.4600 2.3609 2.6444 2.8857 2.0053 5.2176 2.2096 3.2763 1.4305 3.8594 3.6186 3.4669 3.8715 9.7353 10.4952 7.9042 7.2448 3.5474 5.8766 6.2699 6.4299 6.4890 6.5820 6.6483 6.6262 6.7519 6.8709 0.2345 3.0879 0.0250 4.2497 20.9619 7.1865 10.2255 11.7783 11.0945 1.5291 4.5859 12.5342 10.8577 0.7762 2.5578 1.2591 2.0821 3.8369 4.1425 5.8230 6.1046 28.1586 51.5748 53.9989 152.9294 4.9066 23.5959 5.9500 68.5349 13.5381 6.0771 10.5802 70.4037 22.7700 2.4648 29.4605 8.3899 13.1757 96.5906 62.7241 176.3396 96.7339 0.2156 63.4563 3.3458 26.8878 66.4068 45.0420 101.8648 16.9971 37.8259 166.9036 1.5483 15.2439 11.6461 34.1763 10.4076 42.3397 31.8155 59.4405 50.7301 324.8458 344.7714 6.1012 1.7903 961.2453 1.3218 9.0008 33.0328 3.7466 0.4422 0.0393 0.00 -0.01 -0.03 -0.00 -0.02 -0.06 0.01 -0.01 -0.06 -0.00 0.01 -0.07 -0.00 0.01 -0.08 -0.01 -0.01 -0.06 -0.00 0.01 -0.06 -0.01 0.01 -0.10 -0.02 -0.01 -0.05 0.00 -0.00 0.05 -0.04 0.01 0.07 0.06 -0.01 0.07 -0.01 -0.00 -0.03 -0.01 0.01 0.06 -0.04 0.02 0.01 -0.01 0.02 0.15 -0.03 0.03 0.12 -0.05 0.02 -0.03 -0.00 0.04 0.23 -0.04 0.04 0.19 -0.03 0.00 -0.07 0.15 0.01 -0.04 -0.10 -0.11 -0.37 0.08 0.07 0.44 0.59 0.04 -0.17 -0.02 -0.01 -0.16 0.01 -0.01 0.09 0.01 -0.01 0.05 0.00 -0.00 -0.05 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 -0.00 -0.04 -0.00 0.00 -0.29 0.00 0.01 -0.33 0.00 -0.00 -0.03 0.00 -0.01 0.24 -0.08 0.11 0.35 0.08 -0.14 0.35 0.01 -0.01 0.05 0.01 -0.01 0.13 0.00 -0.01 -0.21 0.01 -0.01 0.03 0.00 -0.01 -0.15 -0.00 -0.01 -0.34 0.01 -0.00 0.09 0.00 -0.00 -0.25 0.00 -0.01 -0.10 -0.01 -0.02 0.07 -0.01 0.08 0.15 -0.01 -0.01 0.08 -0.03 -0.12 0.10 -0.01 -0.02 -0.10 -0.00 0.01 0.08 -0.00 0.01 0.21 -0.01 0.00 0.13 -0.01 0.01 -0.03 -0.01 0.01 -0.14 -0.00 0.02 -0.09 -0.01 0.01 -0.12 -0.00 0.02 -0.29 -0.00 0.02 -0.22 -0.00 0.01 0.04 0.03 0.01 0.03 -0.03 0.02 0.03 -0.01 0.01 0.22 -0.00 0.01 0.03 -0.01 0.01 0.07 -0.00 0.01 -0.22 0.00 0.01 -0.20 -0.01 0.02 0.10 -0.00 0.01 -0.44 0.00 0.01 -0.40 -0.01 0.01 0.27 0.01 0.02 -0.02 0.02 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