Gaussian 16 GINC-EXP-8-11 CROIX K-n-Me ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 52 52 686 (5D, 7F) def2TZVPP 90 90 C1[X(C13H18O)] C1[X(C13H18O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 172.13849999999996 0 1 AuxInfo=1/0/N:25,29,17,21,1,3,5,9,2,6,7,4,8,10/CRV:5.3,7.3,9.3,10.3,11.3,14.1/rA:32C3C3CCC3C3C3CCO1HHHHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s3;s9;s9;s3;s4;s17;s17;s17;s8;s21;s21;s21;s2;s25;s25;s25;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_18372807/Gau-2691363.inp" -scrdir="/scratch/croix/job_18372807/" mem=16GB nprocshared=8 chk=K_n_Me.chk # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=t 1/8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 K-n-Me Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 17 17 17 21 21 21 25 25 25 29 29 29 2 4 11 3 25 8 13 16 5 9 17 6 12 7 29 8 10 9 21 14 15 18 19 20 22 23 24 26 27 28 30 31 32 1.3377 1.5145 1.0945 1.4987 1.54 1.5391 1.1035 1.1053 1.5072 1.5275 1.54 1.3445 1.0955 1.4745 1.54 1.5253 1.2171 1.5252 1.54 1.1015 1.1015 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 4 8 8 14 4 4 4 18 18 19 8 8 8 22 22 23 2 2 2 26 26 27 6 6 6 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 11 11 3 25 25 8 13 16 13 16 16 5 9 17 9 17 17 6 12 12 7 29 29 8 10 10 7 9 21 9 21 21 8 14 15 14 15 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 121.2226 120.5796 118.1591 123.5138 119.6197 116.8626 113.8916 110.0862 108.5366 110.3349 108.6304 104.9469 108.1061 109.9574 109.3892 109.3188 109.1083 110.9078 121.5532 118.3606 120.0369 121.481 121.9944 116.4746 117.2497 121.5317 121.2006 110.7731 109.8284 108.3882 110.7523 105.4425 111.5653 107.9893 109.9989 110.2064 110.6416 110.323 107.691 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 11 11 2 2 2 11 11 11 1 1 1 25 25 25 1 1 1 3 3 3 2 2 2 13 13 13 16 16 16 1 1 9 9 17 17 1 1 1 5 5 5 17 17 17 1 1 1 5 5 5 9 9 9 4 4 12 12 5 5 29 29 5 5 5 7 7 7 6 6 6 10 10 10 3 3 3 7 7 7 21 21 21 3 3 3 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 25 25 25 25 25 25 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 29 29 29 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 3 25 3 25 5 9 17 5 9 17 8 13 16 8 13 16 26 27 28 26 27 28 7 9 21 7 9 21 7 9 21 6 12 6 12 6 12 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 7 29 7 29 8 10 8 10 30 31 32 30 31 32 3 9 21 3 9 21 4 14 15 4 14 15 4 14 15 22 23 24 22 23 24 22 23 24 -1.2914 179.4541 -178.986 1.7596 -91.5115 27.7652 149.7906 86.2373 -154.486 -32.4607 6.2367 130.7549 -114.8977 -174.4899 -49.9716 64.3757 -62.1397 57.8604 177.8603 118.5572 -121.4428 -1.4428 85.1258 -37.5325 -159.6473 -39.259 -161.9173 75.9679 -153.7921 83.5497 -38.5651 88.5107 -88.9358 -31.1692 151.3843 -152.6129 29.9406 -58.2824 -179.1198 62.2898 60.2503 -60.587 -179.1774 -179.401 59.7616 -58.8288 -61.0962 58.9038 178.9038 -179.1697 -59.1697 60.8303 60.3567 -179.6433 -59.6433 -1.4207 -178.7596 175.9837 -1.3552 3.6033 -174.8704 -178.9178 2.6085 116.8834 -123.1166 -3.1166 -60.5814 59.4186 179.4186 -94.8381 27.2816 148.1092 83.6409 -154.2394 -33.4117 63.9741 -175.5904 -56.5251 -58.6965 61.7391 -179.1957 -175.8215 -55.386 63.6793 -170.498 -50.498 69.502 -51.84 68.16 -171.84 68.4548 -171.5452 -51.5452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 774 A 686 A 1020 774 946.6840875437 32 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00236 0.00237 0.00247 0.00258 0.00814 0.01049 0.01146 0.01219 0.01430 0.01637 0.01688 0.02465 0.03438 0.04315 0.04510 0.04706 0.04994 0.05073 0.05431 0.05458 0.05489 0.05507 0.05576 0.06677 0.06886 0.06951 0.06972 0.06996 0.07391 0.07906 0.08174 0.08768 0.09302 0.09947 0.11195 0.13623 0.14797 0.15742 0.15974 0.15988 0.15998 0.16000 0.16000 0.16001 0.16002 0.16011 0.16034 0.16140 0.16158 0.16350 0.17005 0.21144 0.22749 0.24028 0.24918 0.25860 0.26142 0.27294 0.27460 0.27708 0.28580 0.29207 0.29506 0.30047 0.30418 0.31022 0.31918 0.33124 0.33262 0.33518 0.33621 0.34002 0.34289 0.34470 0.37131 0.37164 0.37206 0.37230 0.37230 0.37230 0.37231 0.37241 0.37248 0.37272 0.37379 0.42517 0.52582 0.55014 0.96962 -2.30011180e-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 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.51631 2.85856 2.05425 2.83467 2.82040 2.91014 2.07009 2.07428 2.84348 2.87663 2.87533 2.53054 2.05642 2.79215 2.81987 2.89183 2.30021 2.87478 2.87364 2.06787 2.06769 2.06448 2.06547 2.06511 2.06463 2.06047 2.06457 2.06940 2.06157 2.06929 2.06535 2.06514 2.06076 2.14423 2.09568 2.04257 2.12463 2.13978 2.01874 2.02212 1.91175 1.88326 1.92145 1.87933 1.83607 1.86485 1.90789 1.93142 1.89074 1.92808 1.93891 2.15856 2.04180 2.08195 2.08675 2.15152 2.04329 2.07387 2.10002 2.10894 1.89752 1.89436 1.91126 1.91943 1.90293 1.93791 1.92077 1.91219 1.91586 1.92241 1.91203 1.88015 1.92795 1.93664 1.93492 1.88656 1.88881 1.88732 1.93906 1.94164 1.91387 1.88461 1.88881 1.89444 1.93264 1.94964 1.93632 1.89160 1.85893 1.89165 1.93634 1.93960 1.93418 1.85851 1.89750 1.89543 -0.02819 3.12365 -3.12835 0.02349 -1.57703 0.46541 2.60628 1.52431 -2.71644 -0.57556 0.11821 2.30408 -1.98917 -3.03296 -0.84709 1.14284 -2.07827 0.03186 2.14461 1.07299 -3.10006 -0.98731 1.45089 -0.63667 -2.75481 -0.73001 -2.81757 1.34747 -2.72279 1.47283 -0.64531 1.52888 -1.56739 -0.52486 2.66205 -2.65230 0.53462 -0.99603 -3.11224 1.10968 1.02999 -1.08623 3.13569 -3.13242 1.03455 -1.02672 -1.07218 1.01980 3.11733 -3.13386 -1.04188 1.05564 1.05053 -3.14067 -1.04314 -0.03841 -3.11703 3.05688 -0.02175 0.09510 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-0.00011 -0.00006 -0.00019 -0.00022 -0.00017 0.00034 0.00040 0.00047 0.00040 0.00047 0.00053 0.00015 0.00015 0.00016 0.00009 0.00009 0.00009 -0.00030 -0.00032 -0.00030 -0.00038 -0.00040 -0.00038 -0.00042 -0.00044 -0.00042 -0.00005 -0.00003 -0.00005 -0.00003 -0.00007 -0.00005 0.00009 0.00006 0.00007 0.00004 0.00001 0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 -0.00007 0.00001 -0.00010 -0.00001 0.00022 0.00021 0.00014 0.00013 -0.00005 -0.00004 -0.00006 0.00003 0.00004 0.00002 -0.00018 -0.00022 -0.00020 -0.00018 -0.00021 -0.00019 0.00012 0.00013 0.00011 0.00009 0.00011 0.00009 0.00009 0.00010 0.00008 -0.00005 -0.00005 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 2.51631 2.85858 2.05425 2.83469 2.82040 2.91011 2.07008 2.07429 2.84349 2.87661 2.87533 2.53054 2.05642 2.79214 2.81989 2.89183 2.30021 2.87478 2.87366 2.06787 2.06769 2.06449 2.06547 2.06511 2.06463 2.06047 2.06457 2.06940 2.06157 2.06929 2.06535 2.06515 2.06076 2.14423 2.09569 2.04256 2.12462 2.13979 2.01873 2.02210 1.91180 1.88322 1.92147 1.87927 1.83612 1.86479 1.90792 1.93143 1.89073 1.92808 1.93893 2.15855 2.04180 2.08196 2.08674 2.15152 2.04330 2.07389 2.10002 2.10892 1.89755 1.89430 1.91126 1.91945 1.90291 1.93792 1.92078 1.91218 1.91588 1.92243 1.91201 1.88013 1.92794 1.93664 1.93491 1.88657 1.88882 1.88733 1.93906 1.94163 1.91386 1.88461 1.88881 1.89444 1.93261 1.94963 1.93631 1.89163 1.85894 1.89167 1.93634 1.93959 1.93417 1.85852 1.89751 1.89543 -0.02830 3.12348 -3.12834 0.02343 -1.57712 0.46530 2.60622 1.52411 -2.71666 -0.57574 0.11855 2.30449 -1.98871 -3.03256 -0.84662 1.14337 -2.07813 0.03201 2.14476 1.07307 -3.09997 -0.98722 1.45059 -0.63699 -2.75511 -0.73039 -2.81797 1.34709 -2.72321 1.47239 -0.64573 1.52883 -1.56742 -0.52492 2.66202 -2.65236 0.53458 -0.99593 -3.11218 1.10976 1.03002 -1.08622 3.13571 -3.13238 1.03456 -1.02669 -1.07219 1.01979 3.11732 -3.13382 -1.04184 1.05569 1.05057 -3.14063 -1.04310 -0.03848 -3.11702 3.05678 -0.02176 0.09531 -3.01797 -3.10547 0.06443 2.06547 -2.15346 -0.04422 -1.01453 1.04972 -3.12422 -1.64978 0.42205 2.55070 1.46335 -2.74800 -0.61936 1.08773 -3.08535 -1.02029 -0.98610 1.12400 -3.09412 -3.09380 -0.98370 1.08137 -3.09125 -0.99103 1.10477 -1.01708 1.08314 -3.10424 1.10035 -3.08261 -0.98681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000970 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.963042e-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 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 17 17 17 21 21 21 25 25 25 29 29 29 2 4 11 3 25 8 13 16 5 9 17 6 12 7 29 8 10 9 21 14 15 18 19 20 22 23 24 26 27 28 30 31 32 1.3316 1.5127 1.0871 1.5 1.4925 1.54 1.0954 1.0977 1.5047 1.5222 1.5216 1.3391 1.0882 1.4775 1.4922 1.5303 1.2172 1.5213 1.5207 1.0943 1.0942 1.0925 1.093 1.0928 1.0926 1.0904 1.0925 1.0951 1.0909 1.095 1.0929 1.0928 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 4 8 8 14 4 4 4 18 18 19 8 8 8 22 22 23 2 2 2 26 26 27 6 6 6 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 11 11 3 25 25 8 13 16 13 16 16 5 9 17 9 17 17 6 12 12 7 29 29 8 10 10 7 9 21 9 21 21 8 14 15 14 15 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 122.8553 120.0737 117.0309 121.7325 122.6001 115.665 115.859 109.5352 107.903 110.0908 107.6779 105.1993 106.8479 109.3142 110.6621 108.3313 110.4708 111.0915 123.6764 116.9865 119.2871 119.5622 123.2731 117.0719 118.8242 120.3223 120.8333 108.7197 108.539 109.5071 109.9752 109.0297 111.034 110.0522 109.5602 109.7709 110.1458 109.5515 107.7246 110.4634 110.9614 110.8628 108.0922 108.221 108.1353 111.1 111.2476 109.6568 107.9801 108.2206 108.5433 110.7319 111.706 110.9431 108.3809 106.5087 108.3836 110.9444 111.1311 110.8203 106.4845 108.7186 108.6002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 11 11 2 2 2 11 11 11 1 1 1 25 25 25 1 1 1 3 3 3 2 2 2 13 13 13 16 16 16 1 1 9 9 17 17 1 1 1 5 5 5 17 17 17 1 1 1 5 5 5 9 9 9 4 4 12 12 5 5 29 29 5 5 5 7 7 7 6 6 6 10 10 10 3 3 3 7 7 7 21 21 21 3 3 3 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 25 25 25 25 25 25 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 29 29 29 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 3 25 3 25 5 9 17 5 9 17 8 13 16 8 13 16 26 27 28 26 27 28 7 9 21 7 9 21 7 9 21 6 12 6 12 6 12 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 7 29 7 29 8 10 8 10 30 31 32 30 31 32 3 9 21 3 9 21 4 14 15 4 14 15 4 14 15 22 23 24 22 23 24 22 23 -1.6152 178.972 -179.2411 1.3461 -90.3572 26.6658 149.329 87.3364 -155.6406 -32.9774 6.773 132.0143 -113.9711 -173.7758 -48.5345 65.4801 -119.0764 1.8254 122.877 61.4777 -177.6205 -56.569 83.1301 -36.4786 -157.8391 -41.8263 -161.4351 77.2044 -156.0046 84.3867 -36.9738 87.5984 -89.8047 -30.0724 152.5245 -151.9654 30.6315 -57.0681 -178.3183 63.58 59.0138 -62.2364 179.6619 -179.4746 59.2752 -58.8265 -61.4311 58.4305 178.61 -179.5572 -59.6956 60.4839 60.1912 -179.9472 -59.7677 -2.2005 -178.5927 175.1462 -1.2461 5.4486 -172.9289 -177.9386 3.6839 118.3459 -123.3818 -2.53 -58.1301 60.1423 -179.006 -94.515 24.1944 146.1554 83.8539 -157.4367 -35.4757 62.3155 -176.7851 -58.4645 -56.5049 64.3944 -177.285 -177.2667 -56.3674 61.9532 -177.1128 -56.7789 63.3019 -58.2738 62.0602 -177.859 63.0445 -176.6216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:25,29,17,21,1,3,5,9,2,6,7,4,8,10/CRV:5.3,7.3,9.3,10.3,11.3,14.1/rA:32C3C3CCC3C3C3CCO1HHHHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s3;s9;s9;s3;s4;s17;s17;s17;s8;s21;s21;s21;s2;s25;s25;s25;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.337724 0.000000 2.499898 1.498696 0.000000 1.514481 2.486669 2.950754 0.000000 2.446263 3.257323 3.566188 1.507231 0.000000 3.238714 3.577791 3.413195 2.490031 1.344492 0.000000 3.449979 3.286328 2.522054 2.903531 2.460180 1.474532 0.000000 2.878756 2.546280 1.539149 2.469563 2.883713 2.561313 1.525289 0.000000 2.491213 2.812888 2.507584 1.527506 2.475547 2.818093 2.510287 1.525248 0.000000 4.548446 4.168955 3.181501 4.118736 3.560072 2.352159 1.217094 2.393993 3.614178 0.000000 1.094509 2.115936 3.494735 2.248583 3.008177 3.983792 4.428424 3.970511 3.465246 5.512635 0.000000 3.031699 4.031428 4.566051 2.245092 1.095472 2.117124 3.456990 3.977902 3.444220 4.460619 3.238234 0.000000 3.266853 2.144722 1.103525 3.800966 4.081940 3.633556 2.624628 2.183397 3.450468 2.893701 4.166840 5.042274 0.000000 3.450516 3.888573 3.473766 2.167323 2.724339 2.962824 2.779689 2.173484 1.101451 3.777432 4.342840 3.583371 4.314045 0.000000 2.758024 2.964057 2.723604 2.170031 3.438598 3.894999 3.470153 2.169525 1.101544 4.493250 3.636449 4.326626 3.790240 1.778763 0.000000 3.166669 2.126294 1.105333 3.646242 4.507648 4.425419 3.425190 2.162805 2.936739 3.975240 4.091690 5.513376 1.751781 3.874324 2.746613 0.000000 2.492754 3.699318 4.349254 1.540000 2.482542 3.709655 4.330733 3.852368 2.526624 5.543107 2.671880 2.650527 5.278167 2.768063 2.763747 4.861008 0.000000 2.724475 3.793261 4.467918 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1.774459 1.773053 0.000000 C13H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:25,29,17,21,1,3,5,9,2,6,7,4,8,10/CRV:5.3,7.3,9.3,10.3,11.3,14.1/rA:32C3C3CCC3C3C3CCO1HHHHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s3;s9;s9;s3;s4;s17;s17;s17;s8;s21;s21;s21;s2;s25;s25;s25;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8338515 0.6900530 0.5673544 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 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.009309781 -0.007368357 0.001665491 0.016950333 -0.003963563 -0.015254382 0.001248457 0.004357583 -0.001534499 0.012723022 0.012296023 0.005541837 -0.006535889 -0.009729256 0.000378969 -0.015272171 0.020117642 -0.014584623 0.009375461 0.002880815 -0.004427357 -0.011328261 -0.013657583 0.014105019 -0.000618798 0.000263772 -0.005109762 0.001199566 0.003001923 -0.001254319 -0.004302772 -0.001780132 0.002955403 -0.001013653 -0.005255550 0.002155636 0.003242054 0.002832564 0.002876879 0.001937201 -0.002617238 -0.003710900 -0.003350135 0.002128836 -0.003431307 -0.001377377 0.004369917 -0.001902418 -0.017176736 -0.016725470 -0.009835496 0.011456744 -0.006167374 0.007841990 0.007858538 0.009715807 -0.009022270 -0.005476095 0.010144166 0.010513821 0.015238021 0.012289050 -0.013291302 -0.010273748 0.005985624 0.009073071 -0.008515960 -0.009633663 -0.004623905 0.008928229 -0.007347327 0.010215061 -0.020418023 0.016892149 0.025676733 0.000541143 0.004411756 -0.014224194 0.014403189 -0.002620621 0.001616715 -0.003530174 -0.013924576 -0.003116266 0.029015972 -0.018409737 0.020591324 -0.006357258 -0.006747319 -0.011842601 -0.013600594 0.001583214 0.005870700 0.004339494 0.012676925 -0.003913052 0.029015972 0.010065224 7 -581.007930967 PT61139.800S Thu Jan 5 15:23:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C O H H H H H H C H H H C H H H C H H H C H H H -0.304131 -0.058933 -0.137986 0.494179 -0.161058 -0.115607 0.094961 0.427470 -0.337499 -0.348112 0.105441 0.118056 0.094039 0.088068 0.080328 0.094221 -0.345869 0.097529 0.092525 0.098104 -0.363183 0.095584 0.100935 0.089771 -0.306459 0.105490 0.104715 0.092542 -0.289965 0.100218 0.099883 0.094742 -0.00000 -19.18400 -10.29621 -10.23743 -10.23360 -10.23306 -10.22670 -10.22545 -10.21906 -10.21136 -10.20913 -10.20672 -10.20633 -10.20489 -10.20070 -1.06327 -0.89783 -0.83341 -0.81221 -0.79766 -0.71143 -0.70449 -0.69958 -0.69471 -0.65717 -0.60116 -0.57926 -0.54178 -0.50318 -0.49583 -0.47779 -0.47074 -0.45420 -0.43968 -0.43032 -0.42150 -0.41626 -0.40612 -0.40383 -0.39982 -0.39323 -0.38794 -0.38425 -0.37554 -0.36825 -0.36514 -0.36043 -0.34128 -0.31728 -0.31117 -0.27323 -0.25194 -0.24001 -0.04800 0.02567 0.04802 0.06719 0.07102 0.07995 0.08532 0.09399 0.09717 0.10789 0.11133 0.11606 0.12678 0.12979 0.13680 0.14535 0.14847 0.15367 0.15666 0.15980 0.16462 0.16939 0.17460 0.18058 0.18586 0.18908 0.20298 0.20723 0.21162 0.21365 0.22599 0.23190 0.23623 0.24825 0.25856 0.26809 0.27039 0.27589 0.28423 0.29449 0.29658 0.30615 0.31183 0.32046 0.32935 0.33656 0.34376 0.34630 0.36184 0.36413 0.37969 0.38980 0.39800 0.40285 0.40602 0.40705 0.40922 0.41623 0.41917 0.42486 0.43702 0.43883 0.44448 0.44529 0.44881 0.45311 0.45670 0.46396 0.46855 0.47059 0.47585 0.48124 0.48384 0.48663 0.49096 0.49637 0.50383 0.50868 0.51129 0.51904 0.52964 0.53231 0.53916 0.54882 0.55271 0.55999 0.56695 0.57787 0.58320 0.58712 0.59576 0.59944 0.61432 0.62449 0.63859 0.65549 0.65956 0.67897 0.68125 0.68449 0.69837 0.71035 0.71914 0.72604 0.74775 0.75072 0.75805 0.77207 0.78447 0.79935 0.80587 0.81496 0.81545 0.82723 0.83974 0.84545 0.84840 0.85832 0.87158 0.87828 0.88217 0.88956 0.89362 0.89827 0.91799 0.92576 0.93555 0.94167 0.94758 0.95396 0.96377 0.96633 0.96756 0.97782 0.98816 0.99685 1.00309 1.02407 1.02701 1.03052 1.04408 1.05254 1.05682 1.06351 1.06846 1.07740 1.08363 1.09129 1.10197 1.10765 1.11837 1.12095 1.12295 1.13641 1.15570 1.15836 1.17011 1.17060 1.18839 1.19112 1.20790 1.21299 1.22337 1.22574 1.24004 1.24519 1.25578 1.26653 1.27558 1.28340 1.28947 1.29400 1.30401 1.31291 1.32108 1.32669 1.34182 1.34550 1.35480 1.35833 1.36300 1.37266 1.37892 1.39224 1.39826 1.40603 1.42222 1.42661 1.43604 1.44361 1.44972 1.45433 1.46328 1.47695 1.48433 1.48537 1.49557 1.49861 1.50427 1.51062 1.51722 1.52078 1.53424 1.54106 1.54476 1.54876 1.55561 1.56211 1.57255 1.58211 1.58928 1.59132 1.60058 1.62174 1.62895 1.63809 1.64382 1.65281 1.65505 1.66697 1.66995 1.67851 1.69013 1.69717 1.69961 1.71084 1.73060 1.73473 1.75238 1.76060 1.77812 1.78289 1.79185 1.80841 1.82009 1.86336 1.87660 1.88892 1.89666 1.90543 1.92794 1.96399 1.96948 1.98136 1.99222 2.03191 2.04099 2.05175 2.06222 2.07426 2.08332 2.10067 2.10698 2.12696 2.13620 2.15920 2.17626 2.19501 2.20015 2.21345 2.23700 2.25185 2.27061 2.30299 2.30823 2.32159 2.34452 2.36592 2.37054 2.37923 2.39959 2.42281 2.43611 2.45986 2.47085 2.47755 2.49540 2.51970 2.52515 2.53065 2.54184 2.55497 2.57201 2.59053 2.60345 2.60963 2.63783 2.64465 2.65120 2.65213 2.67265 2.69222 2.70285 2.71309 2.72515 2.73567 2.75948 2.77134 2.78201 2.79097 2.80475 2.80840 2.81938 2.82580 2.82753 2.83263 2.84179 2.84953 2.85562 2.86138 2.86334 2.86861 2.88274 2.88851 2.89938 2.90466 2.91504 2.92336 2.93044 2.93545 2.94639 2.95468 2.96083 2.96772 2.97245 2.98953 2.99652 3.00075 3.01578 3.02364 3.03232 3.04388 3.05321 3.05997 3.06636 3.06917 3.08034 3.08801 3.09261 3.09766 3.10963 3.12158 3.12848 3.13302 3.14047 3.14461 3.15767 3.17487 3.18129 3.19024 3.19618 3.19931 3.22215 3.22494 3.23167 3.23848 3.25460 3.25890 3.26664 3.27390 3.27918 3.28190 3.29978 3.30272 3.31160 3.31968 3.33287 3.33964 3.35205 3.35723 3.36153 3.37324 3.37996 3.38915 3.39691 3.41214 3.42160 3.42506 3.43930 3.44583 3.45510 3.46255 3.46735 3.47523 3.47635 3.48816 3.49504 3.50531 3.50937 3.52365 3.52604 3.52934 3.53987 3.54909 3.55383 3.56143 3.56634 3.57502 3.57880 3.58720 3.60062 3.60800 3.61254 3.61890 3.62709 3.63115 3.64330 3.64727 3.64991 3.66110 3.66831 3.67710 3.68512 3.69259 3.70468 3.72648 3.73388 3.74175 3.75215 3.75739 3.77733 3.78404 3.79393 3.80307 3.81996 3.83007 3.84156 3.86319 3.87546 3.87824 3.89424 3.89538 3.90681 3.91044 3.91263 3.92682 3.93230 3.94164 3.95573 3.95821 3.97263 3.97750 3.99066 3.99759 4.00250 4.00837 4.01734 4.03188 4.03450 4.03693 4.04290 4.05515 4.05832 4.07362 4.08197 4.08399 4.09370 4.10159 4.11218 4.11991 4.12595 4.13160 4.13343 4.14334 4.14593 4.15301 4.15552 4.16063 4.16865 4.18402 4.19024 4.19520 4.21665 4.21899 4.22602 4.24053 4.24821 4.25004 4.25853 4.27069 4.28028 4.29029 4.29770 4.31204 4.31848 4.33469 4.33968 4.34872 4.35771 4.37320 4.38136 4.39649 4.40693 4.41794 4.43326 4.43761 4.44583 4.45594 4.46698 4.47248 4.49195 4.50225 4.51361 4.52106 4.53692 4.54749 4.56512 4.56978 4.58969 4.59213 4.60168 4.61628 4.62593 4.64321 4.65717 4.66027 4.67423 4.69252 4.69545 4.71702 4.72845 4.74802 4.75646 4.76465 4.78626 4.79304 4.79876 4.80682 4.82693 4.82911 4.83931 4.84373 4.85691 4.87575 4.89391 4.92170 4.92581 4.94970 4.95757 4.96729 4.98625 5.00613 5.00750 5.02464 5.04379 5.05751 5.07058 5.08543 5.10660 5.12300 5.14168 5.14842 5.16233 5.17682 5.18837 5.20995 5.21969 5.23640 5.23970 5.24297 5.25523 5.26247 5.26819 5.27869 5.29270 5.29405 5.31354 5.33246 5.34512 5.35081 5.35671 5.36560 5.37801 5.38248 5.39953 5.40405 5.41935 5.43669 5.44371 5.44743 5.45939 5.47958 5.48637 5.49619 5.50564 5.50842 5.52535 5.53840 5.54358 5.56343 5.59359 5.60116 5.62712 5.64957 5.66745 5.66988 5.68041 5.68833 5.71627 5.72241 5.73489 5.73986 5.76151 5.77161 5.78965 5.79615 5.81935 5.84663 5.86234 5.89434 6.01195 6.02593 6.20992 6.46878 6.49010 6.70608 6.71676 6.89563 7.15874 7.18441 22.86518 22.91593 23.12023 23.18315 23.45095 23.52120 23.58056 23.64889 23.68656 23.81745 23.83895 23.84279 23.87345 44.17151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C O H H H H H H C H H H C H H H C H H H C H H H -0.283252 -0.064311 -0.162754 0.505040 -0.156869 -0.116081 0.100002 0.449560 -0.359978 -0.349601 0.100050 0.110787 0.089529 0.087902 0.081043 0.090729 -0.337180 0.095885 0.089708 0.095979 -0.350161 0.091261 0.097174 0.090360 -0.279519 0.096103 0.091563 0.094964 -0.286003 0.097100 0.096740 0.094231 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0589 2.2476 0.8090 3.8811 -91.0338 -83.3097 -83.9665 -7.1470 -2.2651 -1.7987 -4.9304 2.7936 2.1368 -7.1470 -2.2651 -1.7987 12.3348 7.8245 -0.7536 11.3968 13.4052 0.6437 -0.8626 -2.2598 -3.3783 4.0225 -1545.6462 -1185.5265 -771.8321 -34.3650 -19.6412 -13.4584 -11.7049 5.7040 9.7335 -466.1390 -370.7824 -327.1520 -15.5475 -1.8876 -2.9096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -581.007931 3.55E-9 3.316E-6 -6.5370276,4.8355237,1.7015039,-2.2286188,-1.7939085,-0.5537717 C01 [X(C13H18O1)] 1.4431242 0.4162376 0.275221 0.000002293 -0.000001971 -0.000003039 0.000004864 -0.000002266 0.000000855 -0.000007036 0.000001579 -0.000004173 -0.000002345 -0.000001754 0.000014415 -0.000000074 -0.000001271 -0.000004181 -0.000000539 -0.000001778 0.000002871 0.000005845 0.000007289 0.000001122 -0.000001717 -0.000004745 -0.000007656 0.000003592 0.000004651 -0.000008709 -0.000002746 -0.000000120 0.000000435 -0.000000924 -0.000000943 0.000000330 0.000002879 -0.000001248 0.000000693 0.000000247 -0.000000178 0.000002327 0.000002160 -0.000000324 0.000001641 -0.000001117 -0.000002034 0.000000747 0.000001291 0.000003982 0.000004851 0.000001134 0.000000367 -0.000000381 0.000002455 -0.000004479 0.000001464 0.000002365 -0.000000337 -0.000001712 -0.000000899 -0.000000358 0.000002571 -0.000004415 -0.000000289 0.000003194 -0.000001677 0.000000952 0.000000205 -0.000003282 -0.000000860 -0.000002931 0.000002465 -0.000001437 0.000000037 -0.000004565 0.000000267 -0.000010026 -0.000003701 -0.000000236 -0.000000130 0.000001470 0.000002190 0.000000647 -0.000001480 -0.000003251 0.000002549 -0.000000551 0.000000703 -0.000001762 0.000000942 0.000000449 -0.000000611 -0.000000428 0.000002750 0.000003130 0.000003497 0.000004698 0.000001226 172.13849999999996 AuxInfo=1/0/N:25,29,17,21,1,3,5,9,2,6,7,4,8,10/CRV:5.3,7.3,9.3,10.3,11.3,14.1/rA:32C3C3CCC3C3C3CCO1HHHHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s3;s9;s9;s3;s4;s17;s17;s17;s8;s21;s21;s21;s2;s25;s25;s25;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-8-11 CROIX K-n-Me ES64L-G16RevC.01 90 C1[X(C13H18O)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:25,29,17,21,1,3,5,9,2,6,7,4,8,10/CRV:5.3,7.3,9.3,10.3,11.3,14.1/rA:32C3C3CCC3C3C3CCO1HHHHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s3;s9;s9;s3;s4;s17;s17;s17;s8;s21;s21;s21;s2;s25;s25;s25;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; K-n-Me Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 17 17 17 21 21 21 25 25 25 29 29 29 2 4 11 3 25 8 13 16 5 9 17 6 12 7 29 8 10 9 21 14 15 18 19 20 22 23 24 26 27 28 30 31 32 1.3316 1.5127 1.0871 1.5 1.4925 1.54 1.0954 1.0977 1.5047 1.5222 1.5216 1.3391 1.0882 1.4775 1.4922 1.5303 1.2172 1.5213 1.5207 1.0943 1.0942 1.0925 1.093 1.0928 1.0926 1.0904 1.0925 1.0951 1.0909 1.095 1.0929 1.0928 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 4 8 8 14 4 4 4 18 18 19 8 8 8 22 22 23 2 2 2 26 26 27 6 6 6 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 11 11 2 2 2 11 11 11 1 1 1 25 25 25 1 1 1 3 3 3 2 2 2 13 13 13 16 16 16 1 1 9 9 17 17 1 1 1 5 5 5 17 17 17 1 1 1 5 5 5 9 9 9 4 4 12 12 5 5 29 29 5 5 5 7 7 7 6 6 6 10 10 10 3 3 3 7 7 7 21 21 21 3 3 3 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 25 25 25 25 25 25 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 29 29 29 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 3 25 3 25 5 9 17 5 9 17 8 13 16 8 13 16 26 27 28 26 27 28 7 9 21 7 9 21 7 9 21 6 12 6 12 6 12 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 7 29 7 29 8 10 8 10 30 31 32 30 31 32 3 9 21 3 9 21 4 14 15 4 14 15 4 14 15 22 23 24 22 23 24 22 23 24 -1.6152 178.972 -179.2411 1.3461 -90.3572 26.6658 149.329 87.3364 -155.6406 -32.9774 6.773 132.0143 -113.9711 -173.7758 -48.5345 65.4801 -119.0764 1.8254 122.877 61.4777 -177.6205 -56.569 83.1301 -36.4786 -157.8391 -41.8263 -161.4351 77.2044 -156.0046 84.3867 -36.9738 87.5984 -89.8047 -30.0724 152.5245 -151.9654 30.6315 -57.0681 -178.3183 63.58 59.0138 -62.2364 179.6619 -179.4746 59.2752 -58.8265 -61.4311 58.4305 178.61 -179.5572 -59.6956 60.4839 60.1912 -179.9472 -59.7677 -2.2005 -178.5927 175.1462 -1.2461 5.4486 -172.9289 -177.9386 3.6839 118.3459 -123.3818 -2.53 -58.1301 60.1423 -179.006 -94.515 24.1944 146.1554 83.8539 -157.4367 -35.4757 62.3155 -176.7851 -58.4645 -56.5049 64.3944 -177.285 -177.2667 -56.3674 61.9532 -177.1128 -56.7789 63.3019 -58.2738 62.0602 -177.859 63.0445 -176.6216 -56.5408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00216 0.00248 0.00286 0.00293 0.00539 0.00817 0.00983 0.01170 0.01635 0.01676 0.01784 0.02508 0.03317 0.03763 0.03837 0.03892 0.04130 0.04187 0.04255 0.04361 0.04419 0.04430 0.04457 0.05432 0.05464 0.05495 0.05625 0.05707 0.06284 0.06919 0.07101 0.07402 0.08002 0.08415 0.09632 0.11343 0.11583 0.11920 0.11943 0.11998 0.12076 0.12471 0.13415 0.13877 0.14096 0.14168 0.14323 0.14548 0.14630 0.15420 0.16850 0.17797 0.18193 0.18504 0.20045 0.20676 0.22972 0.24712 0.25756 0.26519 0.27622 0.28811 0.29468 0.30812 0.32228 0.32501 0.32727 0.33100 0.33150 0.33164 0.33492 0.33590 0.33670 0.33741 0.33805 0.33853 0.33865 0.34095 0.34173 0.34463 0.34524 0.34777 0.34866 0.34961 0.35267 0.35316 0.53861 0.57143 0.81635 Angle between quadratic step and forces= 69.64 degrees. 1 2 0.00023320 0.00000005 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 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.51631 2.85856 2.05425 2.83467 2.82040 2.91014 2.07009 2.07428 2.84348 2.87663 2.87533 2.53054 2.05642 2.79215 2.81987 2.89183 2.30021 2.87478 2.87364 2.06787 2.06769 2.06448 2.06547 2.06511 2.06463 2.06047 2.06457 2.06940 2.06157 2.06929 2.06535 2.06514 2.06076 2.14423 2.09568 2.04257 2.12463 2.13978 2.01874 2.02212 1.91175 1.88326 1.92145 1.87933 1.83607 1.86485 1.90789 1.93142 1.89074 1.92808 1.93891 2.15856 2.04180 2.08195 2.08675 2.15152 2.04329 2.07387 2.10002 2.10894 1.89752 1.89436 1.91126 1.91943 1.90293 1.93791 1.92077 1.91219 1.91586 1.92241 1.91203 1.88015 1.92795 1.93664 1.93492 1.88656 1.88881 1.88732 1.93906 1.94164 1.91387 1.88461 1.88881 1.89444 1.93264 1.94964 1.93632 1.89160 1.85893 1.89165 1.93634 1.93960 1.93418 1.85851 1.89750 1.89543 -0.02819 3.12365 -3.12835 0.02349 -1.57703 0.46541 2.60628 1.52431 -2.71644 -0.57556 0.11821 2.30408 -1.98917 -3.03296 -0.84709 1.14284 -2.07827 0.03186 2.14461 1.07299 -3.10006 -0.98731 1.45089 -0.63667 -2.75481 -0.73001 -2.81757 1.34747 -2.72279 1.47283 -0.64531 1.52888 -1.56739 -0.52486 2.66205 -2.65230 0.53462 -0.99603 -3.11224 1.10968 1.02999 -1.08623 3.13569 -3.13242 1.03455 -1.02672 -1.07218 1.01980 3.11733 -3.13386 -1.04188 1.05564 1.05053 -3.14067 -1.04314 -0.03841 -3.11703 3.05688 -0.02175 0.09510 -3.01818 -3.10561 0.06430 2.06552 -2.15342 -0.04416 -1.01456 1.04968 -3.12424 -1.64960 0.42227 2.55089 1.46353 -2.74779 -0.61917 1.08761 -3.08548 -1.02040 -0.98620 1.12390 -3.09421 -3.09389 -0.98380 1.08129 -3.09120 -0.99098 1.10483 -1.01707 1.08315 -3.10423 1.10033 -3.08263 -0.98682 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00006 -0.00004 0.00004 -0.00009 0.00005 -0.00009 0.00004 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00007 -0.00008 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00016 -0.00019 -0.00002 -0.00005 -0.00009 -0.00012 -0.00006 -0.00022 -0.00026 -0.00019 0.00045 0.00054 0.00061 0.00047 0.00056 0.00063 0.00010 0.00012 0.00011 0.00008 0.00009 0.00009 -0.00038 -0.00040 -0.00036 -0.00049 -0.00050 -0.00046 -0.00052 -0.00053 -0.00049 -0.00005 -0.00002 -0.00005 -0.00002 -0.00007 -0.00004 0.00012 0.00008 0.00010 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00003 -0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00005 0.00003 0.00003 0.00004 -0.00005 0.00002 -0.00008 -0.00001 0.00017 0.00016 0.00010 0.00009 -0.00004 -0.00002 -0.00004 0.00003 0.00005 0.00003 -0.00014 -0.00018 -0.00016 -0.00013 -0.00017 -0.00015 0.00013 0.00015 0.00012 0.00008 0.00010 0.00007 0.00007 0.00009 0.00006 -0.00006 -0.00006 -0.00007 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00006 -0.00004 0.00004 -0.00009 0.00005 -0.00009 0.00004 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00007 -0.00008 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00016 -0.00019 -0.00002 -0.00005 -0.00009 -0.00012 -0.00006 -0.00022 -0.00026 -0.00019 0.00045 0.00054 0.00061 0.00047 0.00056 0.00063 0.00010 0.00012 0.00011 0.00008 0.00009 0.00009 -0.00038 -0.00040 -0.00036 -0.00049 -0.00050 -0.00046 -0.00052 -0.00053 -0.00049 -0.00005 -0.00002 -0.00005 -0.00002 -0.00007 -0.00004 0.00012 0.00008 0.00010 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00003 -0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00005 0.00003 0.00003 0.00004 -0.00005 0.00002 -0.00008 -0.00001 0.00017 0.00016 0.00010 0.00009 -0.00004 -0.00002 -0.00004 0.00003 0.00005 0.00003 -0.00014 -0.00018 -0.00016 -0.00013 -0.00017 -0.00015 0.00013 0.00015 0.00012 0.00008 0.00010 0.00007 0.00007 0.00009 0.00006 -0.00006 -0.00006 -0.00007 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 2.51632 2.85858 2.05425 2.83468 2.82040 2.91011 2.07007 2.07429 2.84349 2.87660 2.87533 2.53054 2.05642 2.79213 2.81988 2.89182 2.30022 2.87479 2.87366 2.06787 2.06769 2.06449 2.06547 2.06512 2.06463 2.06048 2.06457 2.06940 2.06158 2.06930 2.06536 2.06515 2.06077 2.14423 2.09569 2.04256 2.12461 2.13979 2.01875 2.02211 1.91181 1.88322 1.92148 1.87924 1.83613 1.86475 1.90794 1.93144 1.89073 1.92809 1.93893 2.15855 2.04179 2.08197 2.08674 2.15152 2.04330 2.07389 2.10002 2.10892 1.89759 1.89428 1.91125 1.91945 1.90292 1.93792 1.92078 1.91218 1.91588 1.92244 1.91200 1.88012 1.92794 1.93664 1.93491 1.88657 1.88882 1.88733 1.93907 1.94162 1.91385 1.88461 1.88882 1.89445 1.93261 1.94962 1.93631 1.89164 1.85894 1.89166 1.93634 1.93960 1.93417 1.85852 1.89751 1.89543 -0.02835 3.12346 -3.12837 0.02345 -1.57712 0.46528 2.60622 1.52408 -2.71670 -0.57576 0.11866 2.30462 -1.98857 -3.03249 -0.84653 1.14347 -2.07817 0.03198 2.14472 1.07306 -3.09997 -0.98723 1.45051 -0.63707 -2.75517 -0.73049 -2.81808 1.34701 -2.72331 1.47229 -0.64580 1.52883 -1.56741 -0.52491 2.66204 -2.65237 0.53458 -0.99591 -3.11216 1.10978 1.03001 -1.08624 3.13570 -3.13237 1.03456 -1.02669 -1.07223 1.01976 3.11729 -3.13382 -1.04184 1.05569 1.05056 -3.14064 -1.04311 -0.03846 -3.11701 3.05680 -0.02176 0.09527 -3.01802 -3.10551 0.06439 2.06549 -2.15344 -0.04420 -1.01453 1.04973 -3.12422 -1.64974 0.42209 2.55073 1.46340 -2.74796 -0.61932 1.08774 -3.08533 -1.02028 -0.98611 1.12400 -3.09413 -3.09382 -0.98371 1.08135 -3.09127 -0.99104 1.10475 -1.01706 1.08317 -3.10422 1.10037 -3.08259 -0.98680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001176 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.782666e-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 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 17 17 17 21 21 21 25 25 25 29 29 29 2 4 11 3 25 8 13 16 5 9 17 6 12 7 29 8 10 9 21 14 15 18 19 20 22 23 24 26 27 28 30 31 32 1.3316 1.5127 1.0871 1.5 1.4925 1.54 1.0954 1.0977 1.5047 1.5222 1.5216 1.3391 1.0882 1.4775 1.4922 1.5303 1.2172 1.5213 1.5207 1.0943 1.0942 1.0925 1.093 1.0928 1.0926 1.0904 1.0925 1.0951 1.0909 1.095 1.0929 1.0928 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 4 8 8 14 4 4 4 18 18 19 8 8 8 22 22 23 2 2 2 26 26 27 6 6 6 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 11 11 3 25 25 8 13 16 13 16 16 5 9 17 9 17 17 6 12 12 7 29 29 8 10 10 7 9 21 9 21 21 8 14 15 14 15 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 122.8553 120.0737 117.0309 121.7325 122.6001 115.665 115.859 109.5352 107.903 110.0908 107.6779 105.1993 106.8479 109.3142 110.6621 108.3313 110.4708 111.0915 123.6764 116.9865 119.2871 119.5622 123.2731 117.0719 118.8242 120.3223 120.8333 108.7197 108.539 109.5071 109.9752 109.0297 111.034 110.0522 109.5602 109.7709 110.1458 109.5515 107.7246 110.4634 110.9614 110.8628 108.0922 108.221 108.1353 111.1 111.2476 109.6568 107.9801 108.2206 108.5433 110.7319 111.706 110.9431 108.3809 106.5087 108.3836 110.9444 111.1311 110.8203 106.4845 108.7186 108.6002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 11 11 2 2 2 11 11 11 1 1 1 25 25 25 1 1 1 3 3 3 2 2 2 13 13 13 16 16 16 1 1 9 9 17 17 1 1 1 5 5 5 17 17 17 1 1 1 5 5 5 9 9 9 4 4 12 12 5 5 29 29 5 5 5 7 7 7 6 6 6 10 10 10 3 3 3 7 7 7 21 21 21 3 3 3 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 25 25 25 25 25 25 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 29 29 29 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 3 25 3 25 5 9 17 5 9 17 8 13 16 8 13 16 26 27 28 26 27 28 7 9 21 7 9 21 7 9 21 6 12 6 12 6 12 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 7 29 7 29 8 10 8 10 30 31 32 30 31 32 3 9 21 3 9 21 4 14 15 4 14 15 4 14 15 22 23 24 22 23 24 22 23 -1.6152 178.972 -179.2411 1.3461 -90.3572 26.6658 149.329 87.3364 -155.6406 -32.9774 6.773 132.0143 -113.9711 -173.7758 -48.5345 65.4801 -119.0764 1.8254 122.877 61.4777 -177.6205 -56.569 83.1301 -36.4786 -157.8391 -41.8263 -161.4351 77.2044 -156.0046 84.3867 -36.9738 87.5984 -89.8047 -30.0724 152.5245 -151.9654 30.6315 -57.0681 -178.3183 63.58 59.0138 -62.2364 179.6619 -179.4746 59.2752 -58.8265 -61.4311 58.4305 178.61 -179.5572 -59.6956 60.4839 60.1912 -179.9472 -59.7677 -2.2005 -178.5927 175.1462 -1.2461 5.4486 -172.9289 -177.9386 3.6839 118.3459 -123.3818 -2.53 -58.1301 60.1423 -179.006 -94.515 24.1944 146.1554 83.8539 -157.4367 -35.4757 62.3155 -176.7851 -58.4645 -56.5049 64.3944 -177.285 -177.2667 -56.3674 61.9532 -177.1128 -56.7789 63.3019 -58.2738 62.0602 -177.859 63.0445 -176.6216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 774 A 686 A 686 1020 774 52 52 949.0869041948 32 32 32 1.00e+00 60 F 0.000000 1.331576 0.000000 2.474735 1.500041 0.000000 1.512683 2.499369 2.941410 0.000000 2.423169 3.237370 3.528799 1.504706 0.000000 3.227292 3.576295 3.404519 2.508371 1.339103 0.000000 3.415501 3.265857 2.495195 2.903033 2.434884 1.477541 0.000000 2.887004 2.576188 1.539982 2.493898 2.883824 2.589429 1.530291 0.000000 2.475615 2.818281 2.485063 1.522249 2.454014 2.823814 2.499317 1.521268 0.000000 4.501547 4.129569 3.147588 4.116777 3.530910 2.341096 1.217219 2.394334 3.611923 0.000000 1.087064 2.098937 3.466476 2.228131 2.974795 3.956045 4.383012 3.971013 3.440486 5.452110 0.000000 2.994237 3.994052 4.518076 2.221355 1.088211 2.098358 3.427176 3.970464 3.413457 4.426043 3.187920 0.000000 3.240594 2.132851 1.095444 3.792981 4.046923 3.623294 2.594689 2.174976 3.422250 2.845653 4.138484 4.998879 0.000000 3.427933 3.886526 3.447301 2.151752 2.703628 2.968540 2.776260 2.158319 1.094267 3.792159 4.309584 3.555913 4.282615 0.000000 2.741347 2.967455 2.696411 2.154362 3.411444 3.892848 3.450113 2.150711 1.094175 4.482283 3.614412 4.289577 3.754597 1.767390 0.000000 3.126551 2.113599 1.097663 3.618409 4.458996 4.411386 3.399179 2.145467 2.904200 3.951248 4.049425 5.452412 1.742229 3.839868 2.707538 0.000000 2.495525 3.701548 4.322163 1.521559 2.486100 3.715238 4.314640 3.850992 2.509857 5.528715 2.668623 2.645311 5.251554 2.741828 2.741428 4.813603 0.000000 2.757824 3.821856 4.463175 2.161236 3.438622 4.590948 4.944376 4.162416 2.761945 6.151551 2.875156 3.703028 5.488857 3.099270 2.540636 4.716289 1.092477 0.000000 2.741707 4.065332 4.949696 2.167873 2.743121 4.078185 4.921109 4.655690 3.465766 6.115370 2.497157 2.493501 5.790872 3.745874 3.747125 5.527998 1.092998 1.769119 0.000000 3.451301 4.582534 4.961696 2.166495 2.747809 3.848048 4.508373 4.172520 2.764748 5.676737 3.721878 2.830620 5.872611 2.543934 3.094947 5.452587 1.092808 1.770407 1.769870 0.000000 4.309637 3.842055 2.499586 3.849277 4.259883 3.785844 2.484295 1.520665 2.507448 2.781054 5.393926 5.339319 2.887191 2.725359 2.760814 2.534300 5.016793 5.175746 5.944209 5.160136 0.000000 4.945196 4.697658 3.463779 4.173719 4.410535 3.866538 2.720890 2.168478 2.791874 2.935109 6.013322 5.433193 3.845734 2.560355 3.170764 3.593450 5.190367 5.432847 6.155684 5.101743 1.092553 0.000000 4.908004 4.205922 2.725539 4.655967 4.900345 4.208769 2.753002 2.168652 3.462705 2.598333 5.984534 5.978013 2.694550 3.748110 3.742843 2.734564 5.944791 6.138534 6.806800 6.146565 1.090354 1.765786 0.000000 4.500395 4.001891 2.755941 4.145152 4.877078 4.638067 3.438678 2.150288 2.718282 3.843851 5.542646 5.941066 3.326210 3.012644 2.518037 2.359694 5.131745 5.057625 6.116529 5.322670 1.092521 1.770231 1.772046 0.000000 2.478325 1.492490 2.533166 3.889809 4.538818 4.837420 4.521864 3.921526 4.286612 5.185934 2.699188 5.143605 2.711119 5.366676 4.284950 2.811417 4.919797 4.918533 5.090814 5.895950 5.016469 5.975089 5.172561 5.078575 0.000000 3.189253 2.140997 2.820383 4.505386 4.850304 4.901437 4.537551 4.221999 4.876616 4.981064 3.442351 5.443401 2.555042 5.913399 5.037785 3.237481 5.684532 5.824569 5.817984 6.608759 5.268755 6.231310 5.221907 5.484978 1.095081 0.000000 2.615843 2.149892 3.474790 4.127865 4.784017 5.300747 5.250675 4.722575 4.824000 6.008276 2.372468 5.186046 3.737876 5.882850 4.800338 3.778919 4.902246 4.871605 4.858133 5.952353 5.927258 6.831324 6.176419 5.969434 1.090936 1.772787 0.000000 3.211949 2.143579 2.787355 4.531655 5.370524 5.641557 5.115862 4.263464 4.656603 5.720363 3.489950 6.055982 2.993207 5.746586 4.424997 2.624615 5.489521 5.297680 5.775296 6.452299 5.098102 6.127842 5.206220 4.954987 1.095020 1.754926 1.772768 0.000000 4.532665 4.852672 4.689251 3.898823 2.492482 1.492211 2.533114 3.937166 4.287358 2.786133 5.101662 2.706723 4.659183 4.273909 5.369030 5.730170 4.931002 5.903190 5.105034 4.937761 4.941918 4.880195 5.177251 5.903734 5.941245 5.802770 6.350069 6.822108 0.000000 4.833477 4.923454 4.742740 4.511228 3.198774 2.141768 2.807927 4.265719 4.894740 2.738271 5.376640 3.442856 4.469484 5.048051 5.934159 5.806196 5.684520 6.607452 5.809406 5.835717 5.245757 5.326553 5.274190 6.237250 5.802277 5.465929 6.246115 6.698391 1.092938 0.000000 5.362609 5.637293 5.242649 4.544817 3.227571 2.143998 2.825103 4.258785 4.651386 2.809171 6.020899 3.500637 5.199248 4.415552 5.739784 6.210271 5.517881 6.473266 5.811395 5.341738 4.975390 4.696732 5.175003 5.990975 6.800748 6.665932 7.292964 7.607816 1.092826 1.751175 0.000000 4.780477 5.328518 5.422434 4.121066 2.616840 2.138385 3.459138 4.725811 4.801008 3.858777 5.148102 2.368191 5.482920 4.751236 5.863696 6.477107 4.888873 5.937984 4.855609 4.852050 5.840274 5.759517 6.171837 6.740526 6.374392 6.289736 6.613124 7.328919 1.090508 1.774459 1.773053 0.000000 C13H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:25,29,17,21,1,3,5,9,2,6,7,4,8,10/CRV:5.3,7.3,9.3,10.3,11.3,14.1/rA:32C3C3CCC3C3C3CCO1HHHHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s3;s9;s9;s3;s4;s17;s17;s17;s8;s21;s21;s21;s2;s25;s25;s25;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8338515 0.6900530 0.5673544 1 -581.007930967 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.33D-14 1.01D-09 XBig12= 1.42D+02 5.44D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.33D-14 1.01D-09 XBig12= 1.64D+01 7.85D-01. 96 vectors produced by pass 2 Test12= 3.33D-14 1.01D-09 XBig12= 2.44D-01 7.95D-02. 96 vectors produced by pass 3 Test12= 3.33D-14 1.01D-09 XBig12= 1.06D-03 3.40D-03. 96 vectors produced by pass 4 Test12= 3.33D-14 1.01D-09 XBig12= 2.53D-06 1.10D-04. 95 vectors produced by pass 5 Test12= 3.33D-14 1.01D-09 XBig12= 4.92D-09 5.76D-06. 29 vectors produced by pass 6 Test12= 3.33D-14 1.01D-09 XBig12= 8.72D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 3.33D-14 1.01D-09 XBig12= 1.47D-14 2.21D-08. 3 vectors produced by pass 8 Test12= 3.33D-14 1.01D-09 XBig12= 4.21D-15 5.80D-09. 3 vectors produced by pass 9 Test12= 3.33D-14 1.01D-09 XBig12= 7.52D-15 5.13D-09. 3 vectors produced by pass 10 Test12= 3.33D-14 1.01D-09 XBig12= 3.34D-14 1.09D-08. 1 vectors produced by pass 11 Test12= 3.33D-14 1.01D-09 XBig12= 2.68D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 617 with 99 vectors. Isotropic polarizability for W= 0.000000 201.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT40334.900S Thu Jan 5 16:48:03 2023 -19.18400 -10.29621 -10.23743 -10.23360 -10.23306 -10.22670 -10.22545 -10.21906 -10.21136 -10.20913 -10.20672 -10.20633 -10.20489 -10.20070 -1.06327 -0.89783 -0.83341 -0.81221 -0.79766 -0.71143 -0.70449 -0.69958 -0.69471 -0.65717 -0.60116 -0.57926 -0.54178 -0.50318 -0.49583 -0.47779 -0.47074 -0.45420 -0.43968 -0.43032 -0.42150 -0.41626 -0.40612 -0.40383 -0.39982 -0.39323 -0.38794 -0.38425 -0.37554 -0.36825 -0.36514 -0.36043 -0.34128 -0.31728 -0.31117 -0.27323 -0.25194 -0.24001 -0.04800 0.02567 0.04802 0.06719 0.07102 0.07995 0.08532 0.09399 0.09717 0.10789 0.11133 0.11606 0.12678 0.12979 0.13680 0.14535 0.14847 0.15367 0.15666 0.15980 0.16462 0.16939 0.17460 0.18058 0.18586 0.18908 0.20298 0.20723 0.21162 0.21365 0.22599 0.23190 0.23623 0.24825 0.25856 0.26809 0.27039 0.27589 0.28423 0.29449 0.29658 0.30615 0.31183 0.32046 0.32935 0.33656 0.34376 0.34630 0.36184 0.36413 0.37969 0.38980 0.39800 0.40285 0.40602 0.40705 0.40922 0.41623 0.41917 0.42486 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C O H H H H H H C H H H C H H H C H H H C H H H -0.283252 -0.064312 -0.162754 0.505040 -0.156871 -0.116079 0.100003 0.449560 -0.359978 -0.349603 0.100050 0.110788 0.089529 0.087902 0.081043 0.090729 -0.337180 0.095885 0.089708 0.095979 -0.350161 0.091261 0.097174 0.090360 -0.279519 0.096103 0.091563 0.094964 -0.286002 0.097100 0.096740 0.094231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 17 21 25 29 C C C C C C C C C O C C C C -0.183201 -0.064312 0.017504 0.505040 -0.046083 -0.116079 0.100003 0.449560 -0.191033 -0.349603 -0.055608 -0.071366 0.003110 0.002069 0.00000 207.576 9.036 223.183 3.398 4.423 174.569 219.072 19.963 243.323 6.661 10.135 184.415 -6.8329 -3.1338 -0.0007 0.0004 0.0008 8.9104 49.0588 88.7924 163.3015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0401 88.7891 163.2989 177.5856 200.2874 211.3400 242.3130 252.1381 253.5466 263.1813 272.2672 280.6168 333.0709 344.8298 366.7052 379.0888 393.5522 442.3169 470.4794 480.1178 516.2431 549.8499 592.9987 623.3246 743.3239 796.7072 847.2679 860.4335 885.5486 890.7779 924.0049 929.4687 937.0984 966.9968 983.1559 990.6232 1017.4372 1037.3011 1050.9348 1056.4312 1067.7722 1108.8210 1115.8114 1152.3647 1183.4200 1211.0737 1235.1244 1249.0924 1271.2365 1284.7741 1294.7076 1330.8675 1376.2087 1379.4726 1390.2475 1394.7984 1396.5137 1403.2016 1408.9271 1441.5106 1451.8743 1455.9199 1464.8496 1466.6003 1471.7485 1472.2465 1473.9672 1477.2594 1480.4685 1707.1431 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