Gaussian 16 GINC-IRENE6284 PENASFRA f_indenoPy ES64L-G16RevC.02 9-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 206.94290639999997 0 1 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,25,26,21;24/E:(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4,16.2;/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4HH0FF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;;s22;s22;/rC:-.0134,1.9101,.1934;.2594,.5448,.0561;1.5472,.0073,-.0223;2.5852,.9404,.0137;2.3371,2.3087,.146;1.0397,2.8091,.2444;3.6114,.596,-.0568;3.1744,2.9976,.1772;.8673,3.8744,.3537;-1.5083,2.1524,.2626;-1.8549,2.815,-.5361;-1.8013,2.6082,1.2134;-1.0183,-.1456,-.0088;-2.0746,.7615,.1136;-2.428,-1.9342,-.263;-3.3612,.2667,.0581;-3.533,-1.1109,-.1289;-2.5268,-3.001,-.4237;-4.2243,.9172,.1491;-4.5245,-1.542,-.1774;-1.1797,-1.4517,-.1982;1.8177,-1.5762,-.0616;.9108,-2.208,-.8806;.0988,-1.984,-.5152;1.676,-2.2073,1.1721;2.9788,-1.9561,-.7192; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_indenoPy.log nprocshared=128 mem=30GB chk=f_indenoPy.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 f_indenoPy Add virtual bond connecting atoms H24 and H23 Dist= 1.74D+00. The following ModRedundant input section has been read: B 22 23 F B 23 24 F B 21 24 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 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 23 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 24 23 25 26 24 1.399 1.3857 1.516 1.3977 1.4537 1.3963 1.607 1.3968 1.0848 1.394 1.0847 1.0846 1.0941 1.0943 1.5091 1.3978 1.3296 1.3796 1.3846 1.0833 1.3398 1.4008 1.0845 1.0822 1.4207 1.3756 1.393 1.3874 0.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 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 3 3 3 23 23 25 22 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 22 22 22 22 22 22 23 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 23 25 26 25 26 26 24 119.2484 110.655 130.0965 124.0879 107.2486 128.6545 115.2475 122.3751 122.2793 121.6677 119.3045 119.0268 121.579 119.1911 119.2294 118.1522 121.3383 120.5091 112.0733 111.7321 102.6022 107.29 111.5425 111.6684 110.6133 125.4249 123.9331 108.8569 133.1958 117.9371 121.8076 121.6506 116.5417 118.195 121.5769 120.227 119.9895 119.3387 120.6703 118.2806 110.865 114.0553 114.9774 104.6085 98.2684 112.3876 103.5373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 25 26 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 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 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 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 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 25 26 23 25 26 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 24 24 0.6673 -178.3245 -179.3926 1.6156 0.4504 -179.7865 -179.4764 0.2867 -121.1483 118.3947 -1.3681 58.7834 -61.6736 178.5636 -1.4791 174.9924 177.2879 -6.2406 -1.234 176.8779 179.8352 -2.0529 1.224 -179.1444 -175.2513 4.3804 41.8187 -75.9387 152.1433 -141.9565 100.2861 -31.6319 -0.2023 179.529 -179.8349 -0.1037 -0.6748 179.5601 179.5941 -0.1711 0.5822 -178.1987 120.7308 -58.05 -119.2249 61.9942 0.3548 179.3488 -177.7909 1.2031 -178.5618 -0.6918 178.1446 -1.4625 -0.5495 179.8435 -179.0632 0.4933 1.0606 -179.3829 -0.4599 179.6577 -0.5104 179.9391 179.1021 -0.4483 -57.9267 65.4502 -178.726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00917 0.01306 0.01347 0.01450 0.01623 0.01933 0.02052 0.02131 0.02144 0.02163 0.02174 0.02198 0.02227 0.02289 0.02358 0.02461 0.02544 0.04403 0.05135 0.05823 0.07144 0.07974 0.08441 0.09314 0.15970 0.16000 0.16000 0.16005 0.16017 0.16067 0.16990 0.17623 0.21806 0.22025 0.22497 0.23016 0.23461 0.23626 0.23960 0.24707 0.25792 0.27308 0.29262 0.30397 0.33322 0.34321 0.34354 0.35427 0.35438 0.35442 0.35454 0.35609 0.35738 0.38348 0.40318 0.42205 0.43946 0.45188 0.45651 0.46219 0.46914 0.47095 0.47561 0.48310 0.49367 0.52680 0.56603 0.71945 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 -1.17564222e-07 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 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 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 2.64413 2.61849 2.86355 2.64113 2.74804 2.63841 3.03248 2.63940 2.04990 2.63385 2.04985 2.04966 2.06762 2.06803 2.85085 2.64261 2.51327 2.60678 2.61579 2.04707 2.53240 2.64654 2.04945 2.04509 2.68475 2.59957 2.63022 2.61971 1.73503 2.08254 1.93183 2.26882 2.16321 1.87192 2.24794 2.01309 2.13432 2.13362 2.12356 2.08196 2.07764 2.12109 2.08068 2.08139 2.06248 2.11721 2.10349 1.95672 1.94966 1.79049 1.87263 1.94640 1.94931 1.92892 2.19425 2.15946 1.90109 2.32105 2.06084 2.12564 2.12470 2.03284 2.06296 2.12132 2.09888 2.09276 2.08345 2.10693 2.06531 1.92598 1.99172 2.01033 1.81970 1.72335 1.96280 1.88165 0.01625 -3.11050 -3.12452 0.03192 0.00697 -3.13814 -3.13563 0.00244 -2.11572 2.06485 -0.02543 1.02681 -1.07581 3.11710 -0.03064 3.04198 3.09276 -0.11780 -0.02614 3.08057 3.13126 -0.04522 0.02295 -3.12675 -3.04971 0.08378 0.73714 -1.30482 2.66925 -2.47816 1.76307 -0.54605 -0.00166 3.13325 -3.13516 -0.00026 -0.01398 3.13110 3.13430 -0.00381 0.00885 -3.10953 2.10631 -1.01207 -2.08167 1.08314 0.00984 3.13219 -3.09770 0.02465 -3.11743 -0.01512 3.10623 -0.02792 -0.01048 3.13856 -3.12172 0.01015 0.02144 -3.12988 -0.00832 3.13476 -0.01113 3.14032 3.12312 -0.00862 -1.01720 1.12872 -3.13041 -0.00011 0.00002 0.00004 -0.00028 -0.00020 -0.00001 -0.00011 0.00006 -0.00000 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00004 0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00837 0.00550 0.00001 0.00003 0.00234 -0.00009 -0.00008 0.00017 0.00016 0.00014 -0.00030 0.00004 -0.00042 0.00038 -0.00010 0.00005 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00013 0.00014 -0.00002 0.00008 -0.00006 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00010 -0.00022 0.00002 0.00006 0.00002 0.00013 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00001 -0.00011 0.00001 -0.00006 -0.00010 0.00002 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00006 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00002 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-0.00000 -0.00000 -0.00001 0.00020 0.00000 -0.00007 -0.00012 -0.00003 0.00002 -0.00002 -0.00001 -0.00010 0.00001 -0.00007 0.00001 -0.00000 -0.00002 -0.00003 0.00007 0.00007 0.00007 0.00010 0.00009 0.00009 0.00001 -0.00003 0.00011 0.00007 0.00005 0.00008 -0.00004 -0.00001 -0.00000 0.00000 0.00003 0.00004 -0.00018 -0.00016 -0.00013 -0.00023 -0.00021 -0.00018 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00004 -0.00008 -0.00003 -0.00008 -0.00004 -0.00009 -0.00000 0.00003 -0.00004 0.00000 -0.00006 -0.00002 0.00004 0.00005 -0.00001 -0.00000 0.00002 0.00004 -0.00005 -0.00003 0.00004 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00038 0.00042 0.00040 2.64413 2.61849 2.86355 2.64108 2.74802 2.63844 3.03245 2.63939 2.04989 2.63387 2.04985 2.04966 2.06763 2.06803 2.85087 2.64260 2.51327 2.60678 2.61579 2.04707 2.53240 2.64654 2.04945 2.04509 2.68475 2.59957 2.63025 2.61975 1.73503 2.08251 1.93181 2.26887 2.16325 1.87195 2.24788 2.01309 2.13441 2.13354 2.12353 2.08198 2.07765 2.12111 2.08068 2.08138 2.06248 2.11723 2.10347 1.95673 1.94966 1.79050 1.87263 1.94639 1.94930 1.92892 2.19424 2.15947 1.90108 2.32106 2.06084 2.12564 2.12470 2.03284 2.06295 2.12134 2.09887 2.09276 2.08345 2.10693 2.06530 1.92618 1.99173 2.01026 1.81958 1.72331 1.96282 1.88163 0.01624 -3.11059 -3.12451 0.03185 0.00697 -3.13814 -3.13566 0.00241 -2.11565 2.06491 -0.02537 1.02691 -1.07571 3.11719 -0.03063 3.04195 3.09287 -0.11773 -0.02609 3.08065 3.13122 -0.04523 0.02294 -3.12675 -3.04968 0.08382 0.73695 -1.30498 2.66911 -2.47839 1.76286 -0.54623 -0.00166 3.13325 -3.13517 -0.00026 -0.01398 3.13111 3.13430 -0.00380 0.00882 -3.10961 2.10627 -1.01215 -2.08171 1.08305 0.00983 3.13222 -3.09774 0.02465 -3.11749 -0.01514 3.10627 -0.02787 -0.01049 3.13856 -3.12170 0.01019 0.02139 -3.12991 -0.00827 3.13473 -0.01110 3.14033 3.12314 -0.00861 -1.01681 1.12914 -3.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000477 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.406636e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 23 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 24 23 25 26 24 1.3992 1.3856 1.5153 1.3976 1.4542 1.3962 1.6047 1.3967 1.0848 1.3938 1.0847 1.0846 1.0941 1.0944 1.5086 1.3984 1.33 1.3794 1.3842 1.0833 1.3401 1.4005 1.0845 1.0822 1.4207 1.3756 1.3919 1.3863 0.9181 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0084|-DE/DX = 0.0055|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0023 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 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 3 3 3 23 23 25 22 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 22 22 22 22 22 22 23 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 23 25 26 25 26 26 24 119.3206 110.6855 129.9939 123.9426 107.2533 128.7977 115.3417 122.2875 122.2477 121.671 119.2873 119.0401 121.5295 119.2144 119.255 118.1715 121.307 120.5212 112.1119 111.707 102.5878 107.2935 111.5207 111.6871 110.5188 125.7212 123.7281 108.9242 132.9864 118.0773 121.7904 121.7366 116.473 118.1989 121.5428 120.2569 119.9062 119.373 120.7184 118.3335 110.3503 114.1172 115.1835 104.2611 98.7405 112.4602 107.8107 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 25 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 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 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 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 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 25 26 23 25 26 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 24 0.9311 -178.2184 -179.0217 1.8288 0.3991 -179.8023 -179.6586 0.1401 -121.2219 118.3072 -1.4571 58.8318 -61.6391 178.5966 -1.7558 174.2928 177.2021 -6.7493 -1.4975 176.5036 179.4077 -2.5912 1.3148 -179.1495 -174.7354 4.8002 42.2348 -74.7605 152.9367 -141.9882 101.0165 -31.2863 -0.0949 179.522 -179.6317 -0.0147 -0.801 179.3987 179.5822 -0.2181 0.5073 -178.1628 120.6824 -57.9876 -119.2709 62.0591 0.5636 179.461 -177.4851 1.4122 -178.6155 -0.8666 177.9737 -1.5997 -0.6004 179.8262 -178.8612 0.5816 1.2283 -179.3288 -0.4766 179.6085 -0.6377 179.9271 178.9414 -0.4939 -58.2811 64.6711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 9 No pseudopotential on this center. 26 9 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:5,17,6,16,4,15,10,1,14,3,2,13,22,25,26,21;24/E:(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4,16.2;/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4HH0FF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;;s22;s22;/rC:-.0134,1.9101,.1934;.2593,.5448,.0561;1.5471,.0073,-.0223;2.5852,.9404,.0137;2.3371,2.3087,.146;1.0397,2.8091,.2444;3.6114,.596,-.0568;3.1744,2.9976,.1772;.8673,3.8744,.3537;-1.5083,2.1524,.2627;-1.8549,2.815,-.5361;-1.8013,2.6082,1.2134;-1.0182,-.1456,-.0088;-2.0746,.7615,.1136;-2.428,-1.9342,-.263;-3.3612,.2667,.0581;-3.533,-1.1109,-.1289;-2.5268,-3.001,-.4237;-4.2243,.9172,.1491;-4.5245,-1.542,-.1774;-1.1797,-1.4517,-.1982;1.8177,-1.5762,-.0616;.9108,-2.208,-.8806;.0988,-1.984,-.5153;1.676,-2.2073,1.1721;2.9788,-1.9561,-.7192; 0.000000 1.398995 0.000000 2.470323 1.397679 0.000000 2.779458 2.359650 1.396294 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0.000000896 -0.000007412 0.000000689 -0.000005436 -0.000003611 0.000002922 -0.000001770 0.000001162 -0.000000203 -0.000000294 0.000001758 0.000000817 0.000003293 0.000000216 0.000000622 0.000001672 -0.000003750 0.000003211 -0.000001435 -0.000000514 -0.000000848 -0.000000004 0.000000089 -0.000000772 0.000012239 -0.000007375 0.000002142 -0.000001690 -0.000004136 -0.000004625 0.000002777 -0.000001829 0.000003644 -0.000000695 0.000004110 0.000001546 0.000002139 0.000000550 -0.000003190 0.000000951 0.000000818 -0.000002089 -0.000000573 -0.000001015 -0.000000337 -0.000000101 -0.000000172 -0.000000595 0.007588953 -0.003363976 -0.002070464 0.003564697 0.002519369 0.003251645 -0.001607700 -0.002935385 -0.003983476 -0.009568556 0.003803777 0.002807324 -0.000006635 -0.000007101 0.000006801 0.000021286 -0.000003617 -0.000015073 206.94290639999997 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,25,26,21;24/E:(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4,16.2;/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4HH0FF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;;s22;s22;/rC:-.0121,1.9076,.1926;.262,.5427,.0524;1.5516,.0094,-.0238;2.5879,.9445,.0111;2.3374,2.3122,.1425;1.0391,2.8091,.243;3.6147,.6014,-.0579;3.1732,3.003,.173;.8637,3.8736,.3542;-1.5062,2.1486,.2679;-1.8569,2.8129,-.5277;-1.7956,2.6016,1.2211;-1.0154,-.1492,-.0136;-2.0715,.7581,.117;-2.4328,-1.9322,-.2746;-3.3595,.267,.0648;-3.5359,-1.1088,-.1287;-2.5341,-2.9974,-.4438;-4.22,.9198,.1626;-4.5284,-1.5378,-.175;-1.1827,-1.4535,-.2122;1.8254,-1.5715,-.0497;.9188,-2.2006,-.8711;.0771,-2.0133,-.5559;1.6629,-2.1972,1.183;2.9929,-1.9576,-.6897; Gaussian 16 GINC-IRENE6284 PENASFRA f_indenoPy 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:5,17,6,16,4,15,10,1,14,3,2,13,22,25,26,21;24/E:(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.4,16.2;/rA:26nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4HH0FF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;;s22;s22;/rC:-.0121,1.9076,.1926;.262,.5427,.0524;1.5516,.0094,-.0238;2.5879,.9445,.0111;2.3374,2.3122,.1425;1.0391,2.8091,.243;3.6147,.6014,-.0579;3.1732,3.003,.173;.8637,3.8736,.3542;-1.5062,2.1486,.2679;-1.8569,2.8129,-.5277;-1.7956,2.6016,1.2211;-1.0154,-.1492,-.0136;-2.0715,.7581,.117;-2.4328,-1.9322,-.2746;-3.3595,.267,.0648;-3.5359,-1.1088,-.1287;-2.5341,-2.9974,-.4438;-4.22,.9198,.1626;-4.5284,-1.5378,-.175;-1.1827,-1.4535,-.2122;1.8254,-1.5715,-.0497;.9188,-2.2006,-.8711;.0771,-2.0133,-.5559;1.6629,-2.1972,1.183;2.9929,-1.9576,-.6897; f_indenoPy 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 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 23 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 24 23 25 26 24 1.3992 1.3856 1.5153 1.3976 1.4542 1.3962 1.6047 1.3967 1.0848 1.3938 1.0847 1.0846 1.0941 1.0944 1.5086 1.3984 1.33 1.3794 1.3842 1.0833 1.3401 1.4005 1.0845 1.0822 1.4207 1.3756 1.3919 1.3863 0.9181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt 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 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 3 3 3 23 23 25 22 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 22 22 22 22 22 22 23 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 23 25 26 25 26 26 24 119.3206 110.6855 129.9939 123.9426 107.2533 128.7977 115.3417 122.2875 122.2477 121.671 119.2873 119.0401 121.5295 119.2144 119.255 118.1715 121.307 120.5212 112.1119 111.707 102.5878 107.2935 111.5207 111.6871 110.5188 125.7212 123.7281 108.9242 132.9864 118.0773 121.7904 121.7366 116.473 118.1989 121.5428 120.2569 119.9062 119.373 120.7184 118.3335 110.3503 114.1172 115.1835 104.2611 98.7405 112.4602 107.8107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 25 26 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 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 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 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 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 25 26 23 25 26 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 24 24 0.9311 -178.2184 -179.0217 1.8288 0.3991 -179.8023 -179.6586 0.1401 -121.2219 118.3072 -1.4571 58.8318 -61.6391 178.5966 -1.7558 174.2928 177.2021 -6.7493 -1.4975 176.5036 179.4077 -2.5912 1.3148 -179.1495 -174.7354 4.8002 42.2348 -74.7605 152.9367 -141.9882 101.0165 -31.2863 -0.0949 179.522 -179.6317 -0.0147 -0.801 179.3987 179.5822 -0.2181 0.5073 -178.1628 120.6824 -57.9876 -119.2709 62.0591 0.5636 179.461 -177.4851 1.4122 -178.6155 -0.8666 177.9737 -1.5997 -0.6004 179.8262 -178.8612 0.5816 1.2283 -179.3288 -0.4766 179.6085 -0.6377 179.9271 178.9414 -0.4939 -58.2811 64.6711 -179.3591 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00319 0.00536 0.00961 0.01075 0.01271 0.01581 0.01742 0.01776 0.01928 0.02061 0.02184 0.02459 0.02545 0.02706 0.02810 0.02894 0.03000 0.03697 0.04393 0.04716 0.05036 0.05185 0.07054 0.08332 0.08998 0.10759 0.10990 0.11149 0.12027 0.12075 0.12422 0.12824 0.13356 0.15542 0.17088 0.19186 0.19413 0.19689 0.21061 0.21344 0.22654 0.23263 0.23830 0.24580 0.26540 0.27454 0.29935 0.30439 0.32112 0.33480 0.34140 0.35403 0.35790 0.35955 0.36127 0.36174 0.36303 0.36578 0.36717 0.38045 0.41070 0.43750 0.45758 0.46971 0.47715 0.50283 0.50986 0.54221 0.70342 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= 74.54 degrees. 1 2 1 0.00012647 0.00000002 0.00000000 0.00000002 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.64413 2.61849 2.86355 2.64113 2.74804 2.63841 3.03248 2.63940 2.04990 2.63385 2.04985 2.04966 2.06762 2.06803 2.85085 2.64261 2.51327 2.60678 2.61579 2.04707 2.53240 2.64654 2.04945 2.04509 2.68475 2.59957 2.63022 2.61971 1.73503 2.08254 1.93183 2.26882 2.16321 1.87192 2.24794 2.01309 2.13432 2.13362 2.12356 2.08196 2.07764 2.12109 2.08068 2.08139 2.06248 2.11721 2.10349 1.95672 1.94966 1.79049 1.87263 1.94640 1.94931 1.92892 2.19425 2.15946 1.90109 2.32105 2.06084 2.12564 2.12470 2.03284 2.06296 2.12132 2.09888 2.09276 2.08345 2.10693 2.06531 1.92598 1.99172 2.01033 1.81970 1.72335 1.96280 1.88165 0.01625 -3.11050 -3.12452 0.03192 0.00697 -3.13814 -3.13563 0.00244 -2.11572 2.06485 -0.02543 1.02681 -1.07581 3.11710 -0.03064 3.04198 3.09276 -0.11780 -0.02614 3.08057 3.13126 -0.04522 0.02295 -3.12675 -3.04971 0.08378 0.73714 -1.30482 2.66925 -2.47816 1.76307 -0.54605 -0.00166 3.13325 -3.13516 -0.00026 -0.01398 3.13110 3.13430 -0.00381 0.00885 -3.10953 2.10631 -1.01207 -2.08167 1.08314 0.00984 3.13219 -3.09770 0.02465 -3.11743 -0.01512 3.10623 -0.02792 -0.01048 3.13856 -3.12172 0.01015 0.02144 -3.12988 -0.00832 3.13476 -0.01113 3.14032 3.12312 -0.00862 -1.01720 1.12872 -3.13041 -0.00011 0.00002 0.00004 -0.00028 -0.00020 -0.00001 -0.00011 0.00006 -0.00000 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00004 0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00837 0.00550 0.00001 0.00003 0.00234 -0.00009 -0.00008 0.00017 0.00016 0.00014 -0.00030 0.00004 -0.00042 0.00038 -0.00010 0.00005 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00013 0.00014 -0.00002 0.00008 -0.00006 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00010 -0.00022 0.00002 0.00006 0.00002 0.00013 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00001 -0.00011 0.00001 -0.00006 -0.00010 0.00002 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00001 -0.00000 -0.00003 -0.00013 0.00002 -0.00009 0.00002 0.00002 -0.00004 -0.00004 0.00011 0.00011 0.00008 0.00016 0.00016 0.00013 0.00002 -0.00007 0.00015 0.00007 0.00006 0.00011 -0.00006 -0.00001 -0.00000 0.00001 0.00007 0.00008 -0.00022 -0.00021 -0.00016 -0.00031 -0.00029 -0.00024 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00011 -0.00006 -0.00012 -0.00007 -0.00013 -0.00001 0.00004 -0.00005 -0.00000 -0.00006 -0.00001 0.00006 0.00005 -0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00046 0.00051 0.00047 0.00001 -0.00001 -0.00000 -0.00006 -0.00003 0.00003 -0.00006 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00010 0.00000 -0.00005 -0.00003 0.00008 0.00006 0.00003 -0.00009 -0.00000 0.00010 -0.00010 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00005 -0.00000 0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00024 0.00001 -0.00008 -0.00014 -0.00004 0.00001 -0.00000 -0.00003 -0.00013 0.00002 -0.00009 0.00002 0.00002 -0.00004 -0.00004 0.00011 0.00011 0.00008 0.00016 0.00016 0.00013 0.00002 -0.00007 0.00015 0.00007 0.00006 0.00011 -0.00006 -0.00001 -0.00000 0.00001 0.00007 0.00008 -0.00022 -0.00021 -0.00016 -0.00031 -0.00029 -0.00024 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00011 -0.00006 -0.00012 -0.00007 -0.00013 -0.00001 0.00004 -0.00005 -0.00000 -0.00006 -0.00001 0.00006 0.00005 -0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00046 0.00051 0.00047 2.64414 2.61848 2.86355 2.64107 2.74802 2.63845 3.03242 2.63938 2.04989 2.63387 2.04985 2.04966 2.06763 2.06803 2.85086 2.64261 2.51326 2.60677 2.61579 2.04707 2.53239 2.64655 2.04945 2.04509 2.68475 2.59957 2.63026 2.61980 1.73503 2.08248 1.93180 2.26890 2.16327 1.87195 2.24786 2.01309 2.13442 2.13352 2.12352 2.08198 2.07766 2.12112 2.08069 2.08136 2.06249 2.11724 2.10345 1.95672 1.94967 1.79051 1.87262 1.94638 1.94932 1.92891 2.19427 2.15946 1.90108 2.32104 2.06085 2.12565 2.12470 2.03283 2.06295 2.12134 2.09887 2.09276 2.08345 2.10693 2.06531 1.92622 1.99173 2.01025 1.81956 1.72331 1.96281 1.88165 0.01623 -3.11063 -3.12450 0.03183 0.00698 -3.13813 -3.13567 0.00241 -2.11561 2.06496 -0.02535 1.02697 -1.07565 3.11723 -0.03063 3.04192 3.09291 -0.11773 -0.02608 3.08068 3.13120 -0.04524 0.02295 -3.12674 -3.04964 0.08386 0.73691 -1.30503 2.66909 -2.47847 1.76278 -0.54629 -0.00166 3.13325 -3.13518 -0.00027 -0.01398 3.13110 3.13429 -0.00381 0.00881 -3.10963 2.10625 -1.01219 -2.08174 1.08300 0.00983 3.13223 -3.09775 0.02465 -3.11749 -0.01514 3.10629 -0.02787 -0.01048 3.13855 -3.12171 0.01019 0.02140 -3.12989 -0.00828 3.13475 -0.01111 3.14031 3.12315 -0.00862 -1.01674 1.12923 -3.12994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000568 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.116716e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 23 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 24 23 25 26 24 1.3992 1.3856 1.5153 1.3976 1.4542 1.3962 1.6047 1.3967 1.0848 1.3938 1.0847 1.0846 1.0941 1.0944 1.5086 1.3984 1.33 1.3794 1.3842 1.0833 1.3401 1.4005 1.0845 1.0822 1.4207 1.3756 1.3919 1.3863 0.9181 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0084|-DE/DX = 0.0055|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0023 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 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 3 3 3 23 23 25 22 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 22 22 22 22 22 22 23 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 23 25 26 25 26 26 24 119.3206 110.6855 129.9939 123.9426 107.2533 128.7977 115.3417 122.2875 122.2477 121.671 119.2873 119.0401 121.5295 119.2144 119.255 118.1715 121.307 120.5212 112.1119 111.707 102.5878 107.2935 111.5207 111.6871 110.5188 125.7212 123.7281 108.9242 132.9864 118.0773 121.7904 121.7366 116.473 118.1989 121.5428 120.2569 119.9062 119.373 120.7184 118.3335 110.3503 114.1172 115.1835 104.2611 98.7405 112.4602 107.8107 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 25 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 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 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 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 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 25 26 23 25 26 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 24 0.9311 -178.2184 -179.0217 1.8288 0.3991 -179.8023 -179.6586 0.1401 -121.2219 118.3072 -1.4571 58.8318 -61.6391 178.5966 -1.7558 174.2928 177.2021 -6.7493 -1.4975 176.5036 179.4077 -2.5912 1.3148 -179.1495 -174.7354 4.8002 42.2348 -74.7605 152.9367 -141.9882 101.0165 -31.2863 -0.0949 179.522 -179.6317 -0.0147 -0.801 179.3987 179.5822 -0.2181 0.5073 -178.1628 120.6824 -57.9876 -119.2709 62.0591 0.5636 179.461 -177.4851 1.4122 -178.6155 -0.8666 177.9737 -1.5997 -0.6004 179.8262 -178.8612 0.5816 1.2283 -179.3288 -0.4766 179.6085 -0.6377 179.9271 178.9414 -0.4939 -58.2811 64.6711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0.000000 1.399216 0.000000 2.468805 1.397624 0.000000 2.778570 2.360744 1.396188 0.000000 2.384571 2.728882 2.438824 1.396708 0.000000 1.385647 2.403474 2.858621 2.435036 1.393773 0.000000 3.862920 3.355042 2.146584 1.084758 2.144391 3.405573 0.000000 3.368386 3.813514 3.410213 2.146245 1.084732 2.144048 2.452709 0.000000 2.158320 3.398300 3.943096 3.416219 2.157433 1.084632 4.294747 2.474749 0.000000 1.515323 2.398316 3.743189 4.275239 3.849123 2.629677 5.359421 4.757687 2.932522 0.000000 2.177504 3.159109 4.441973 4.851527 4.276842 2.996705 5.920224 5.082139 3.050287 1.094139 0.000000 2.172671 3.136652 4.412814 4.839961 4.281215 3.005827 5.908262 5.093946 3.072706 1.094356 1.762566 0.000000 2.297717 1.454202 2.571961 3.765706 4.162220 3.610780 4.690757 5.245496 4.455245 2.366395 3.121888 3.114458 0.000000 2.359769 2.344320 3.702381 4.664370 4.674892 3.728021 5.691067 5.705238 4.287019 1.508607 2.164268 2.166492 1.398408 0.000000 4.563158 3.673389 4.439442 5.793479 6.398743 5.899264 6.560372 7.482223 6.705979 4.219706 4.786647 4.816499 2.292681 2.742551 0.000000 3.730087 3.632016 4.918721 5.986152 6.053435 5.083460 6.983322 7.083351 5.561251 2.648883 3.015097 3.038665 2.382071 1.379447 2.410500 0.000000 4.649657 4.145350 5.210022 6.460365 6.802382 6.034731 7.352595 7.874613 6.664413 3.858453 4.284655 4.314843 2.699436 2.385378 1.384216 1.400491 0.000000 5.551992 4.538321 5.090273 6.479226 7.229614 6.852299 7.135017 8.304119 7.706672 5.295675 5.850229 5.887768 3.256363 3.825175 1.083261 3.405284 2.160876 0.000000 4.322467 4.499204 5.845999 6.809680 6.703670 5.588732 7.844294 7.681112 5.882723 2.980933 3.105644 3.134791 3.382803 2.155068 3.394012 1.084521 2.160602 4.307451 0.000000 5.692360 5.227561 6.275595 7.539066 7.877950 7.075746 8.420168 8.947275 7.657564 4.787411 5.117644 5.152866 3.780896 3.375272 2.134660 2.163558 1.082213 2.485829 2.499793 0.000000 3.582099 2.478277 3.106807 4.474099 5.166972 4.828350 5.221249 6.243602 5.734732 3.648361 4.330895 4.344433 1.329965 2.406181 1.340088 2.788485 2.379784 2.064831 3.872821 3.346939 0.000000 3.942004 2.631452 1.604720 2.629722 3.922088 4.460224 2.814885 4.774172 5.544169 5.003979 5.745497 5.669344 3.177193 4.543221 4.279336 5.502424 5.381769 4.603658 6.542087 6.355046 3.014746 0.000000 4.344590 2.968163 2.450071 3.668217 4.837923 5.133472 3.972496 5.766291 6.196844 5.108200 5.740881 5.899717 2.947035 4.321164 3.414833 5.026847 4.646221 3.569346 6.100265 5.531298 2.325628 1.375631 0.000000 3.992698 2.633859 2.559100 3.920995 4.930206 4.981841 4.427153 5.939740 6.008573 4.528440 5.199340 5.287898 2.227690 3.570692 2.526875 4.170752 3.748856 2.792731 5.252080 4.645527 1.420710 1.872963 0.918139 0.000000 4.542612 3.278286 2.517469 3.478308 4.676771 5.131737 3.630628 5.508432 6.178982 5.455816 6.357306 5.915257 3.577588 4.880089 4.355354 5.704981 5.471004 4.571812 6.735355 6.372580 3.255216 1.391853 2.184706 2.360554 0.000000 4.974774 3.776272 2.527874 3.012883 4.399324 5.235347 2.708292 5.038349 6.294991 6.166045 6.804736 6.882407 4.449068 5.802960 5.441595 6.772853 6.607568 5.629338 7.812321 7.550497 4.232901 1.386289 2.096124 2.919417 2.309406 0.000000 0.7617487 0.4893357 0.3132031 1 -742.632692289 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= 1.19D+02 6.08D+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 3.54D-01. 78 vectors produced by pass 2 Test12= 2.50D-14 1.23D-09 XBig12= 2.73D-01 7.98D-02. 78 vectors produced by pass 3 Test12= 2.50D-14 1.23D-09 XBig12= 2.62D-03 8.25D-03. 78 vectors produced by pass 4 Test12= 2.50D-14 1.23D-09 XBig12= 2.27D-05 4.84D-04. 78 vectors produced by pass 5 Test12= 2.50D-14 1.23D-09 XBig12= 1.71D-07 3.58D-05. 78 vectors produced by pass 6 Test12= 2.50D-14 1.23D-09 XBig12= 1.24D-09 2.75D-06. 41 vectors produced by pass 7 Test12= 2.50D-14 1.23D-09 XBig12= 8.34D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 2.50D-14 1.23D-09 XBig12= 5.61D-14 1.68D-08. 3 vectors produced by pass 9 Test12= 2.50D-14 1.23D-09 XBig12= 3.36D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 593 with 81 vectors. Isotropic polarizability for W= 0.000000 186.51 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 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 26 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 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 1.10444 0.88473 0.22485 0.23981 0.16879 0.76153 0.51904 0.53777 0.43420 0.40594 0.21521 0.22050 0.34832 -0.15659 -0.10350 0.04248 0.01111 0.00464 0.00997 0.01154 0.02657 0.02012 1.10434 0.88473 0.23397 0.23174 0.17766 0.75744 0.52890 0.52895 0.45966 0.38649 0.12549 0.21435 0.37819 0.27484 0.05285 -0.11089 -0.07239 0.00481 0.01113 0.00914 0.02388 0.02576 1.10447 0.88469 0.22911 0.24608 0.15668 0.75874 0.52547 0.56148 0.40848 0.47760 0.17317 0.21983 0.34510 -0.08532 0.12350 0.37635 0.03640 0.00358 0.01029 0.00576 0.01848 0.01789 1.10444 0.88470 0.23416 0.23500 0.16621 0.75620 0.52831 0.52854 0.42727 0.47069 0.27127 0.16272 0.36253 -0.23830 0.12293 -0.20745 0.00726 0.00383 0.00443 0.00951 0.02280 0.01849 1.10445 0.88470 0.23417 0.23610 0.16459 0.75845 0.52733 0.53062 0.42361 0.44145 0.20256 0.19344 0.36023 0.19299 -0.00752 0.00616 0.01502 0.00390 0.00704 0.00796 0.01660 0.02292 1.10439 0.88471 0.23692 0.23146 0.17164 0.75281 0.53363 0.52059 0.44036 0.47329 0.13246 0.25730 0.36311 -0.09897 -0.13102 0.15938 0.02290 0.00378 0.01052 0.00440 0.02168 0.01785 0.27235 0.48893 0.02646 -0.04966 0.01347 0.00535 0.00561 0.27232 0.49443 0.02304 -0.03833 0.01037 0.00834 0.00563 0.27162 0.49576 0.03151 -0.03873 0.00447 0.01440 0.00601 1.10429 0.88498 0.20690 0.21184 0.22152 0.74187 0.51461 0.51929 0.53171 0.37306 0.18299 0.22047 0.36725 0.43912 -0.03621 0.00251 0.02207 0.00944 0.00970 0.01268 0.01397 0.01197 0.26779 0.47350 0.00673 0.01051 0.00546 0.00802 0.00948 0.26744 0.47343 0.00162 0.00728 0.00520 0.00624 0.01154 1.10448 0.88460 0.24128 0.22835 0.16423 0.77169 0.55396 0.50389 0.42926 0.36088 0.18728 -0.03141 0.29985 0.45744 0.65583 0.12065 0.08892 0.00657 0.01201 0.01861 0.02930 0.03531 1.10439 0.88470 0.24251 0.22498 0.17111 0.75914 0.53613 0.52411 0.44034 0.43088 0.19147 0.28073 0.35592 -0.49398 0.29047 -0.19499 -0.05801 0.00474 0.00976 0.00997 0.01948 0.02754 1.10450 0.88462 0.22528 0.23860 0.16722 0.76203 0.50193 0.53671 0.42808 0.46453 0.07233 0.22455 0.32002 -0.40870 0.00654 0.08079 0.02580 0.00503 0.01697 0.00519 0.03102 0.02385 1.10447 0.88462 0.23931 0.23548 0.15888 0.76128 0.53471 0.53427 0.41324 0.46818 0.20818 0.15648 0.32528 -0.81461 0.00513 0.04611 0.03259 0.00396 0.00769 0.00845 0.01756 0.02267 1.10437 0.88471 0.23474 0.23340 0.17343 0.75178 0.52707 0.52735 0.44453 0.46939 0.25776 0.16660 0.36979 0.30722 0.11886 0.01348 -0.00756 0.00412 0.00501 0.00853 0.01716 0.01996 0.27203 0.48735 0.01042 -0.06077 0.00328 0.01499 0.00544 0.27069 0.49216 0.01172 -0.06368 0.01132 0.00813 0.00513 0.27069 0.48835 0.00803 -0.04635 0.01323 0.00580 0.00584 1.09548 0.89564 0.27781 0.26846 0.23551 0.87042 0.62549 0.60447 0.54773 0.76729 0.38613 0.34575 0.48973 -0.24523 -0.16584 -0.09383 -0.05606 0.00296 0.00484 0.00545 0.01300 0.00733 1.13260 0.85480 0.12865 0.17960 0.13699 0.62717 0.29827 0.39918 0.30373 0.14313 0.07181 0.09843 0.10566 -0.02002 0.00324 0.03056 0.01301 0.06360 0.06890 0.05651 0.05788 0.04738 0.27171 0.59665 0.13327 0.01058 0.00821 0.00328 0.00505 0.19262 0.40572 0.14737 -0.07650 0.04191 0.00459 0.00540 1.07784 0.91684 0.40948 0.40315 0.36813 1.07263 0.81047 0.80244 0.75427 0.89047 0.63464 0.60006 0.49659 -0.17450 0.03223 0.02611 0.01762 0.00126 0.00058 0.00114 0.00019 0.00015 1.07784 0.91685 0.36961 0.41056 0.40044 1.07361 0.75533 0.81320 0.80000 0.88657 0.50810 0.62127 0.59337 -0.18933 -0.00172 0.02945 0.03604 0.00041 0.00110 0.00025 0.00091 0.00073 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 H H F F 0.068565 -0.231065 -0.597826 0.124444 -0.326744 -0.113191 0.237482 0.224199 0.214966 -0.566031 0.218520 0.227258 -1.122997 0.238625 0.283105 0.646072 -0.631702 0.267261 0.264532 0.254406 0.117458 0.198899 -0.028756 0.278886 -0.141780 -0.104586 -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 25 26 C C C C C C C C C C C C N B F F 0.068565 -0.231065 -0.597826 0.361925 -0.102546 0.101775 -0.120252 -1.122997 0.238625 0.550366 0.910605 -0.377296 0.396343 0.170143 -0.141780 -0.104586 0.00000 253.523 24.300 207.353 -0.701 12.774 98.661 226.878 11.268 202.005 -2.467 11.535 109.418 -974.3171 -14.2245 0.0007 0.0007 0.0009 2.6262 9.9986 54.2381 86.9384 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 -974.3169 53.8649 86.8811 112.1234 151.7560 210.8295 243.7794 245.1769 262.9166 297.2966 349.7968 422.5783 438.4634 476.2462 496.9416 540.8773 556.3160 568.1088 582.7910 643.4197 668.4166 705.3235 753.3235 786.0272 798.9446 812.9943 821.3400 837.5338 860.2825 907.7599 932.0188 960.6445 989.0503 1017.6902 1019.9681 1046.8951 1056.8879 1079.8897 1099.6766 1113.3958 1139.1342 1163.5508 1175.7467 1196.1613 1206.8880 1208.8894 1262.2033 1269.1803 1286.2971 1301.7316 1336.4655 1359.2325 1390.3644 1447.8322 1465.7783 1489.4225 1514.6028 1535.9296 1651.9719 1662.4661 1677.4934 1681.6574 1755.7186 2201.9288 3064.7230 3105.0105 3184.2319 3195.8002 3202.0680 3207.6790 3215.2939 3232.6250 1.1736 7.8666 4.6088 6.5551 6.1349 6.8859 3.5233 2.7491 6.6748 6.9109 6.1111 5.5036 3.8616 2.9313 8.6606 3.8726 4.2133 5.8227 3.3767 5.4572 6.1779 2.9456 3.8500 2.9719 1.3357 1.3312 4.0458 2.0617 5.0769 5.7254 1.6581 1.4801 1.5292 1.3889 1.3711 5.1480 3.4410 2.3449 4.8362 2.3490 1.6280 1.3158 1.1425 1.3093 1.4901 1.7684 1.7671 4.8542 1.6660 2.6815 2.1169 2.3319 3.2249 1.1358 2.5215 2.6457 2.7753 3.3981 6.0405 6.5893 7.5154 6.8885 1.1058 1.0450 1.0609 1.1025 1.0868 1.0920 1.0912 1.0973 1.0914 1.0982 0.6564 0.0134 0.0205 0.0486 0.0832 0.1803 0.1234 0.0974 0.2718 0.3599 0.4406 0.5790 0.4374 0.3917 1.2601 0.6675 0.7683 1.1072 0.6757 1.3311 1.6263 0.8634 1.2873 1.0818 0.5023 0.5184 1.6081 0.8521 2.2138 2.7797 0.8486 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