Gaussian 16 GINC-EXP-1-33 APOTLURI1 Title Card Required ES64L-G16RevC.01 24-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 (6D, 7F) 6-31+G(d,p) RmPW1PW91 6-31+G(d,p) FOpt # opt freq mpw1pw91/6-31+g(d,p) nosymm 136.1064 1 1 AuxInfo=1/0/N:16,23,27,14,10,3,7,13,1,6,20/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3HCHHHO3HHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.1059,-.0035,-.629;2.0834,-.1287,-1.105;.0251,-.1056,-1.7166;.3302,.4952,-2.5793;-.0728,-1.1245,-2.0983;1.0487,-1.1694,.3767;1.0531,1.4086,-.0325;1.8499,1.5668,.6959;1.2628,2.0982,-.8542;-.3028,1.7703,.5745;-.3826,1.4392,1.6198;-.3994,2.8587,.6353;-1.4818,1.2365,-.1956;-1.3143,.3831,-1.2256;-2.1895,.0592,-1.7826;-2.8323,1.73,.219;-2.9114,2.8012,.0106;-3.6367,1.2216,-.3119;-2.9901,1.6124,1.2951;-.4726,-1.3597,.7245;-1.0482,-.6435,.2569;-.6412,-1.3776,1.676;1.7403,-.9153,1.6962;1.6694,-1.7871,2.3511;2.8018,-.7439,1.5076;1.3543,-.0369,2.215;1.4463,-2.5,-.2209;2.5129,-2.473,-.4524;1.2785,-3.312,.4874;.9048,-2.7224,-1.1391; g16 Output=B.log nprocshared=16 mem=32GB # opt freq mpw1pw91/6-31+g(d,p) nosymm 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 16 16 16 20 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 17 18 19 21 22 24 25 26 28 29 30 1.0945 1.5367 1.5407 1.5339 1.0947 1.0924 1.508 1.5721 1.5112 1.5119 1.0911 1.093 1.5289 1.0994 1.0943 1.506 1.3481 1.4964 1.0868 1.0941 1.0897 1.0939 1.031 0.9665 1.0927 1.0917 1.0907 1.0918 1.0905 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 13 13 13 13 17 17 18 6 6 21 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 15 17 18 19 18 19 19 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 108.2215 103.3298 107.7658 112.6816 108.1937 116.2013 108.983 111.8614 111.8833 105.1623 109.0421 109.6555 105.7761 115.1967 113.4631 105.6688 103.6121 111.8868 111.5879 106.372 113.7457 105.6868 110.3847 108.6201 111.7525 109.6116 114.0416 103.9076 108.8172 108.1675 121.1888 116.6105 122.1813 124.3519 116.8605 118.7018 109.5933 112.1694 111.5494 108.0924 106.3925 108.8222 110.8461 112.8749 111.2245 111.0713 108.6923 112.8752 106.9715 109.5423 107.4468 108.5988 110.982 112.4767 107.8466 108.186 108.6091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 4 4 5 5 1 1 23 23 27 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 16 16 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 13 15 13 15 21 22 21 22 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 3 15 17 18 19 17 18 19 -45.3985 70.4533 -166.0615 -159.0177 -43.1659 80.3193 71.1103 -173.0379 -49.5527 -160.7369 82.9623 -47.8302 -44.1658 -160.4665 68.7409 81.483 -34.8178 -165.6103 -58.8873 55.9037 175.4288 -175.6909 -60.9 58.6252 56.4214 171.2123 -69.2625 22.8849 -160.538 -97.7437 78.8335 147.605 -35.8178 -3.4228 -128.9507 119.1733 -6.3547 -123.0341 111.4379 -179.2952 -61.8701 57.2261 64.3431 -178.2319 -59.1357 -47.7494 69.6757 -171.2281 68.3795 -173.2368 -51.33 -177.4122 -59.0285 62.8783 -64.0374 54.3463 176.2531 86.3369 -159.0245 -37.599 -39.9821 74.6564 -163.9181 -155.4226 -40.7841 80.6414 7.696 -170.737 -117.8059 63.7611 129.9178 -48.5153 -0.6708 -177.1894 177.6739 1.1553 65.9569 -173.9775 -51.6008 -112.4592 7.6063 129.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00496 0.00605 0.00616 0.00813 0.00857 0.01200 0.01264 0.01573 0.01748 0.02822 0.03054 0.03400 0.03873 0.04317 0.04658 0.05118 0.05220 0.05375 0.05428 0.05502 0.05639 0.05926 0.05956 0.06002 0.06227 0.07024 0.07422 0.08328 0.08454 0.08842 0.09336 0.09694 0.09832 0.12162 0.14202 0.15264 0.15853 0.15901 0.15977 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16104 0.16659 0.18055 0.19796 0.22813 0.23294 0.25040 0.26207 0.28109 0.28316 0.28963 0.30786 0.31176 0.31424 0.31495 0.33289 0.33794 0.34282 0.34300 0.34327 0.34345 0.34382 0.34473 0.34504 0.34579 0.34587 0.34610 0.34667 0.34711 0.34752 0.34823 0.34960 0.35183 0.36992 0.49058 0.53539 0.54481 -4.79716283e-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 R30 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 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 2.07070 2.90765 2.91617 2.90282 2.07122 2.06658 2.85414 2.96327 2.86009 2.86240 2.06428 2.06771 2.89314 2.07928 2.07045 2.84961 2.55620 2.83197 2.05585 2.06929 2.06148 2.06884 1.95797 1.83178 2.06654 2.06490 2.06305 2.06476 2.06262 2.05963 1.88952 1.80456 1.87992 1.96609 1.88710 2.02914 1.90172 1.95341 1.95099 1.83611 1.90352 1.91401 1.84523 2.01096 1.98090 1.84630 1.80779 1.95134 1.94720 1.85595 1.98743 1.84439 1.92536 1.89583 1.95000 1.91252 1.99080 1.81453 1.89841 1.88839 2.11435 2.03603 2.13260 2.16949 2.04062 2.07136 1.91312 1.95832 1.94798 1.88543 1.85683 1.89837 1.93416 1.97171 1.94323 1.93922 1.89794 1.97110 1.86592 1.91088 1.87462 1.89743 1.93665 1.96324 1.88206 1.88809 1.89408 -0.79912 1.22408 -2.90418 -2.78361 -0.76041 1.39451 1.23295 -3.02704 -0.87212 -2.79952 1.45172 -0.82987 -0.76375 -2.79570 1.20589 1.42787 -0.60408 -2.88567 -1.02858 0.97415 3.06121 -3.06687 -1.06414 1.02292 0.98530 2.98803 -1.20810 0.41214 -2.79343 -1.69188 1.38574 2.58916 -0.61641 -0.06931 -2.26375 2.07143 -0.12301 -2.15691 1.93182 -3.12377 -1.07471 1.00432 1.12808 -3.10605 -1.02701 -0.82806 1.22100 -2.98315 1.19473 -3.02148 -0.89590 -3.09629 -1.02932 1.09626 -1.11611 0.95085 3.07643 1.51105 -2.77070 -0.65091 -0.69386 1.30759 -2.85581 -2.70780 -0.70636 1.41343 0.13247 -2.98796 -2.05701 1.10574 2.26556 -0.85487 -0.01968 -3.09625 3.09957 0.02300 1.15486 -3.03358 -0.89770 -1.96533 0.12941 2.26529 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00016 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00016 0.00004 -0.00001 -0.00002 0.00001 -0.00053 0.00007 0.00007 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00059 -0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00008 0.00009 -0.00006 -0.00001 -0.00004 0.00008 0.00005 0.00002 -0.00012 0.00006 0.00001 -0.00000 0.00028 -0.00011 -0.00019 0.00014 0.00012 -0.00014 0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00004 0.00001 0.00001 -0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00032 0.00011 0.00026 -0.00001 0.00008 -0.00002 0.00000 -0.00006 0.00001 0.00007 -0.00001 -0.00004 0.00000 0.00001 -0.00004 -0.00023 -0.00012 -0.00019 -0.00029 -0.00018 -0.00025 -0.00036 -0.00025 -0.00032 0.00002 -0.00027 0.00024 -0.00002 -0.00032 0.00020 -0.00001 -0.00031 0.00020 -0.00008 -0.00009 -0.00007 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 0.00037 0.00052 0.00038 0.00053 0.00031 0.00046 -0.00011 -0.00079 -0.00002 -0.00071 -0.00007 -0.00075 0.00050 0.00055 0.00061 0.00013 0.00017 0.00023 -0.00003 0.00002 0.00008 -0.00017 -0.00013 -0.00021 0.00014 0.00018 0.00010 0.00031 0.00035 0.00027 0.00014 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-0.00005 -0.00002 0.00011 -0.00006 0.00006 0.00005 0.00002 0.00017 0.00010 0.00007 0.00021 2.07063 2.90773 2.91623 2.90275 2.07118 2.06654 2.85417 2.96178 2.86020 2.86250 2.06428 2.06769 2.89317 2.07925 2.07043 2.84954 2.55623 2.83196 2.05586 2.06927 2.06145 2.06881 1.95890 1.83166 2.06654 2.06485 2.06306 2.06473 2.06262 2.05963 1.88964 1.80470 1.88003 1.96602 1.88718 2.02882 1.90171 1.95346 1.95101 1.83610 1.90348 1.91398 1.84516 2.01052 1.98066 1.84671 1.80834 1.95130 1.94715 1.85595 1.98745 1.84440 1.92526 1.89595 1.95002 1.91259 1.99093 1.81444 1.89831 1.88833 2.11436 2.03603 2.13260 2.16943 2.04067 2.07136 1.91305 1.95836 1.94800 1.88543 1.85676 1.89845 1.93422 1.97194 1.94401 1.93921 1.89809 1.97098 1.86598 1.91079 1.87464 1.89752 1.93665 1.96322 1.88204 1.88811 1.89402 -0.79939 1.22382 -2.90442 -2.78408 -0.76086 1.39408 1.23290 -3.02707 -0.87212 -2.79968 1.45133 -0.82953 -0.76374 -2.79591 1.20641 1.42765 -0.60452 -2.88539 -1.02880 0.97391 3.06114 -3.06732 -1.06461 1.02262 0.98513 2.98785 -1.20811 0.41225 -2.79345 -1.69174 1.38574 2.58934 -0.61636 -0.06902 -2.26474 2.07138 -0.12434 -2.15659 1.93088 -3.12359 -1.07437 1.00472 1.12831 -3.10565 -1.02657 -0.82867 1.22055 -2.98355 1.19465 -3.02154 -0.89605 -3.09624 -1.02925 1.09624 -1.11530 0.95169 3.07718 1.51141 -2.77039 -0.65053 -0.69337 1.30802 -2.85530 -2.70734 -0.70595 1.41391 0.13223 -2.98815 -2.05729 1.10551 2.26546 -0.85492 -0.01969 -3.09614 3.09950 0.02306 1.15492 -3.03356 -0.89753 -1.96523 0.12948 2.26551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000016 0.001759 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.393739e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 16 16 16 20 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 17 18 19 21 22 24 25 26 28 29 30 1.0958 1.5387 1.5432 1.5361 1.096 1.0936 1.5103 1.5681 1.5135 1.5147 1.0924 1.0942 1.531 1.1003 1.0956 1.5079 1.3527 1.4986 1.0879 1.095 1.0909 1.0948 1.0361 0.9693 1.0936 1.0927 1.0917 1.0926 1.0915 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 13 13 13 13 17 17 18 6 6 21 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 15 17 18 19 18 19 19 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 108.2618 103.3939 107.7116 112.6487 108.1228 116.261 108.9604 111.9221 111.7837 105.2014 109.0635 109.6646 105.7237 115.2194 113.497 105.7853 103.5787 111.8035 111.5665 106.3382 113.8712 105.676 110.3149 108.6228 111.7269 109.5795 114.0643 103.9647 108.7711 108.1966 121.1432 116.6562 122.189 124.3023 116.9192 118.68 109.6138 112.2035 111.6112 108.0274 106.3884 108.7687 110.819 112.9704 111.3389 111.1089 108.7437 112.9359 106.9093 109.4853 107.4079 108.7149 110.962 112.4852 107.8343 108.1797 108.5229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 4 4 5 5 1 1 23 23 27 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 16 16 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 13 15 13 15 21 22 21 22 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 3 15 17 18 19 17 18 -45.7861 70.1346 -166.3973 -159.4892 -43.5685 79.8995 70.6426 -173.4367 -49.9687 -160.4004 83.1775 -47.5481 -43.7597 -160.1818 69.0926 81.811 -34.6111 -165.3367 -58.9334 55.8147 175.3943 -175.7186 -60.9706 58.609 56.4534 171.2014 -69.219 23.6136 -160.0519 -96.9375 79.397 148.3479 -35.3176 -3.971 -129.7035 118.6844 -7.0481 -123.5821 110.6854 -178.9789 -61.5764 57.5434 64.634 -177.9635 -58.8436 -47.4441 69.9584 -170.9217 68.4532 -173.1181 -51.3313 -177.4045 -58.9759 62.8109 -63.9487 54.4799 176.2667 86.5766 -158.7493 -37.2943 -39.755 74.9192 -163.6259 -155.1457 -40.4716 80.9834 7.59 -171.1975 -117.8582 63.3543 129.807 -48.9805 -1.1275 -177.402 177.5921 1.3175 66.1688 -173.8116 -51.4344 -112.605 7.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:16,23,27,14,10,3,7,13,1,6,20/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3HCHHHO3HHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.1059,-.0035,-.629;2.0834,-.1287,-1.105;.0251,-.1057,-1.7166;.3302,.4952,-2.5793;-.0728,-1.1245,-2.0983;1.0487,-1.1694,.3767;1.0531,1.4086,-.0325;1.8499,1.5668,.696;1.2628,2.0982,-.8542;-.3028,1.7703,.5745;-.3826,1.4392,1.6198;-.3994,2.8587,.6353;-1.4818,1.2365,-.1956;-1.3143,.3831,-1.2256;-2.1895,.0592,-1.7826;-2.8323,1.73,.219;-2.9114,2.8012,.0105;-3.6367,1.2216,-.3119;-2.9901,1.6124,1.2951;-.4726,-1.3597,.7244;-1.0482,-.6435,.2568;-.6412,-1.3776,1.676;1.7403,-.9153,1.6962;1.6694,-1.7871,2.3511;2.8018,-.7439,1.5076;1.3543,-.0369,2.215;1.4463,-2.5,-.2209;2.5129,-2.473,-.4524;1.2785,-3.312,.4874;.9048,-2.7224,-1.1391; 0.000000 1.094487 0.000000 1.536687 2.147354 0.000000 2.157376 2.374109 1.094730 0.000000 2.192041 2.574470 1.092445 1.737087 0.000000 1.540739 2.085513 2.561494 3.467754 2.717669 0.000000 1.533883 2.138972 2.487191 2.800597 3.457235 2.610288 0.000000 2.185148 2.484463 3.456491 3.766313 4.329915 2.868867 1.091110 0.000000 2.119596 2.386494 2.670677 2.532834 3.703759 3.498310 1.093034 1.740737 0.000000 2.564994 3.481512 2.979248 3.460223 3.946773 3.241533 1.528943 2.165723 2.144664 0.000000 3.058404 3.995509 3.699197 4.362517 4.526882 3.224661 2.189107 2.419525 3.043385 1.099385 0.000000 3.472239 4.256447 3.807727 4.056100 4.842020 4.288260 2.158323 2.594664 2.357897 1.094318 1.727574 0.000000 2.901975 3.924461 2.526955 3.084623 3.343624 3.538260 2.545969 3.464728 2.951068 1.506025 2.131866 2.119756 0.000000 2.522466 3.438182 1.507989 2.132999 2.139092 3.249849 2.842566 3.886662 3.117869 2.487597 3.174839 3.229343 1.348066 0.000000 3.492040 4.330383 2.221722 2.678407 2.445607 4.081439 3.924108 4.973249 4.115550 3.470418 4.092120 4.109487 2.098940 1.086778 0.000000 4.385585 5.419591 3.909100 4.399659 4.597059 4.847002 3.906773 4.709278 4.249335 2.554682 2.836799 2.714045 1.496442 2.491074 2.685426 0.000000 4.941062 5.897203 4.478398 4.746926 5.283567 5.619791 4.202216 4.966294 4.320401 2.861067 3.292317 2.589166 2.129454 3.150577 3.354893 1.094131 0.000000 4.908543 5.930634 4.140521 4.626625 4.625664 5.305118 4.701894 5.589143 5.006769 3.493156 3.790496 3.749339 2.158142 2.632787 2.368279 1.089741 1.767825 0.000000 4.805210 5.876417 4.594932 5.223369 5.245594 4.989345 4.260430 4.877161 4.789783 2.786707 2.633276 2.949576 2.153711 3.267013 3.539190 1.093898 1.751938 1.775767 0.000000 2.482459 3.375781 2.789102 3.873010 2.860606 1.572135 3.250310 3.736230 4.178630 3.138232 2.939970 4.219966 2.933473 2.747441 3.353549 3.920426 4.875477 4.212907 3.936587 0.000000 2.415451 3.453555 2.309949 3.352723 2.594125 2.165184 2.951390 3.671183 3.753967 2.546239 2.576470 3.581849 1.981730 1.822745 2.440447 2.969507 3.924049 3.240753 3.152466 1.030954 0.000000 3.202044 4.088699 3.683961 4.749621 3.825252 2.141771 3.681369 3.979363 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2.73869 2.74055 2.75707 2.77881 2.79074 2.79846 2.83411 2.87008 2.88064 2.89468 2.94145 3.02236 3.14506 3.14944 3.16259 3.22017 3.23779 3.25878 3.27687 3.32164 3.32810 3.34062 3.35277 3.37153 3.37934 3.39359 3.39502 3.41991 3.42199 3.43976 3.51296 4.17902 4.23614 4.35192 4.40136 4.45093 4.46646 4.51636 4.54120 4.65732 4.68116 4.72249 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 C H C H H C C H H C H H C C H C H H H O H H C H H H C H H H 0.285221 0.204069 -0.513191 0.225606 0.185365 -0.258882 -0.599328 0.188797 0.205618 -0.162012 0.174495 0.215690 0.117069 -0.288852 0.198323 -0.511363 0.212159 0.195116 0.186121 -0.354919 0.349401 0.436281 -0.529352 0.206326 0.231005 0.199392 -0.404696 0.212914 0.200343 0.193284 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3157 -1.5179 2.0304 2.5546 -53.2328 -55.1496 -56.5595 -5.8936 0.0025 -2.8107 1.7478 -0.1690 -1.5788 -5.8936 0.0025 -2.8107 -5.4780 -7.6574 7.5789 1.3936 -0.9541 2.6733 -1.1520 -12.5996 7.2701 -1.5912 -874.5820 -844.6496 -451.3803 201.8098 -42.3079 203.8278 12.4390 -57.8065 2.4807 -282.9186 -226.0350 -217.6342 5.1855 -23.0562 85.4708 0 -467.3988096 7.276E-9 3.149E-5 1.299462,-0.1256292,-1.1738328,-4.3817634,0.0018533,-2.089702 C01 [X(C10H19O1)] 0.1038797 -0.5958413 0.7718365 0.000032810 0.000034848 -0.000024517 -0.000011957 -0.000005671 0.000013133 -0.000015527 -0.000004216 0.000009789 -0.000005056 -0.000011428 0.000003507 0.000000427 0.000006907 -0.000003061 -0.000186671 -0.000073849 0.000057051 -0.000003383 -0.000020100 0.000016701 -0.000001376 -0.000004280 0.000004154 0.000007004 -0.000007574 0.000002719 0.000004126 -0.000008031 -0.000014648 -0.000001580 0.000009590 -0.000000206 -0.000006809 -0.000006653 0.000009120 -0.000001899 -0.000020885 -0.000011623 -0.000009670 0.000022289 0.000014076 0.000001368 0.000006130 -0.000012783 -0.000006377 -0.000005663 -0.000001405 0.000002264 -0.000002361 0.000003789 0.000005877 0.000005819 0.000002414 0.000003562 0.000007039 -0.000005092 0.000138433 0.000030889 0.000072146 -0.000011796 0.000040764 -0.000062270 0.000024377 -0.000026910 -0.000048654 0.000044987 0.000020845 -0.000011751 -0.000006468 0.000003420 0.000000950 -0.000013039 -0.000002142 0.000004974 -0.000003937 0.000000293 -0.000002569 0.000018963 0.000017022 -0.000016625 -0.000005490 -0.000002149 0.000003657 0.000002095 -0.000001482 -0.000005883 0.000004745 -0.000002464 0.000002909 136.1064 AuxInfo=1/0/N:16,23,27,14,10,3,7,13,1,6,20/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3HCHHHO3HHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.1079,-.004,-.6314;2.0867,-.13,-1.1075;.0255,-.1045,-1.7204;.3287,.5028,-2.5809;-.0707,-1.1227,-2.1076;1.0474,-1.1713,.3761;1.0566,1.4111,-.0359;1.8541,1.5688,.6937;1.269,2.0995,-.8595;-.2998,1.779,.5713;-.3786,1.4534,1.6194;-.3943,2.8692,.6253;-1.4824,1.241,-.1941;-1.3162,.3792,-1.2234;-2.1939,.0495,-1.7752;-2.8347,1.7311,.2264;-2.9199,2.802,.0143;-3.6411,1.2176,-.2992;-2.9879,1.6166,1.3043;-.4719,-1.3632,.7135;-1.0471,-.6388,.2468;-.6469,-1.3927,1.6665;1.7343,-.9164,1.7004;1.6664,-1.7906,2.354;2.7967,-.7389,1.5165;1.3423,-.0408,2.2214;1.4506,-2.5045,-.2194;2.5193,-2.4788,-.4452;1.2781,-3.3167,.489;.9136,-2.7289,-1.1409; Gaussian 16 GINC-EXP-1-33 APOTLURI1 Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31+G(d,p) 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 0 136.1064 AuxInfo=1/0/N:16,23,27,14,10,3,7,13,1,6,20/E:(2,3)/CRV:4.3,8.3,11.3/rA:30nCHCHHCCHHCHHC3C3HCHHHO3HHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.1079,-.004,-.6314;2.0867,-.13,-1.1075;.0255,-.1045,-1.7204;.3287,.5028,-2.5809;-.0707,-1.1227,-2.1076;1.0474,-1.1713,.3761;1.0566,1.4111,-.0359;1.8541,1.5688,.6937;1.269,2.0995,-.8595;-.2998,1.779,.5713;-.3786,1.4534,1.6194;-.3943,2.8692,.6253;-1.4824,1.241,-.1941;-1.3162,.3792,-1.2234;-2.1939,.0495,-1.7752;-2.8347,1.7311,.2264;-2.9199,2.802,.0143;-3.6411,1.2176,-.2992;-2.9879,1.6166,1.3043;-.4719,-1.3632,.7135;-1.0471,-.6388,.2468;-.6469,-1.3927,1.6665;1.7343,-.9164,1.7004;1.6664,-1.7906,2.354;2.7967,-.7389,1.5165;1.3423,-.0408,2.2214;1.4506,-2.5045,-.2194;2.5193,-2.4788,-.4452;1.2781,-3.3167,.489;.9136,-2.7289,-1.1409; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 16 16 16 20 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 17 18 19 21 22 24 25 26 28 29 30 1.0958 1.5387 1.5432 1.5361 1.096 1.0936 1.5103 1.5681 1.5135 1.5147 1.0924 1.0942 1.531 1.1003 1.0956 1.5079 1.3527 1.4986 1.0879 1.095 1.0909 1.0948 1.0361 0.9693 1.0936 1.0927 1.0917 1.0926 1.0915 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 13 13 13 13 17 17 18 6 6 21 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 15 17 18 19 18 19 19 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 108.2618 103.3939 107.7116 112.6487 108.1228 116.261 108.9604 111.9221 111.7837 105.2014 109.0635 109.6646 105.7237 115.2194 113.497 105.7853 103.5787 111.8035 111.5665 106.3382 113.8712 105.676 110.3149 108.6228 111.7269 109.5795 114.0643 103.9647 108.7711 108.1966 121.1432 116.6562 122.189 124.3023 116.9192 118.68 109.6138 112.2035 111.6112 108.0274 106.3884 108.7687 110.819 112.9704 111.3389 111.1089 108.7437 112.9359 106.9093 109.4853 107.4079 108.7149 110.962 112.4852 107.8343 108.1797 108.5229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 4 4 5 5 1 1 23 23 27 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 16 16 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 13 15 13 15 21 22 21 22 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 3 15 17 18 19 17 18 19 -45.7861 70.1346 -166.3973 -159.4892 -43.5685 79.8995 70.6426 -173.4367 -49.9687 -160.4004 83.1775 -47.5481 -43.7597 -160.1818 69.0926 81.811 -34.6111 -165.3367 -58.9334 55.8147 175.3943 -175.7186 -60.9706 58.609 56.4534 171.2014 -69.219 23.6136 -160.0519 -96.9375 79.397 148.3479 -35.3176 -3.971 -129.7035 118.6844 -7.0481 -123.5821 110.6854 -178.9789 -61.5764 57.5434 64.634 -177.9635 -58.8436 -47.4441 69.9584 -170.9217 68.4532 -173.1181 -51.3313 -177.4045 -58.9759 62.8109 -63.9487 54.4799 176.2667 86.5766 -158.7493 -37.2943 -39.755 74.9192 -163.6259 -155.1457 -40.4716 80.9834 7.59 -171.1975 -117.8582 63.3543 129.807 -48.9805 -1.1275 -177.402 177.5921 1.3175 66.1688 -173.8116 -51.4344 -112.605 7.4147 129.7918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00207 0.00271 0.00318 0.00386 0.00641 0.01029 0.01261 0.01610 0.01692 0.02807 0.02941 0.03259 0.03625 0.03902 0.04107 0.04214 0.04259 0.04360 0.04435 0.04503 0.04713 0.05156 0.05399 0.05580 0.05782 0.05799 0.06644 0.07179 0.07622 0.07975 0.08100 0.08595 0.09162 0.10340 0.10726 0.12019 0.12325 0.12403 0.12714 0.12879 0.13059 0.14019 0.14177 0.14337 0.14844 0.15982 0.16364 0.17751 0.18680 0.18999 0.19465 0.21164 0.21720 0.23797 0.25296 0.26681 0.27049 0.27955 0.29639 0.29851 0.30687 0.32772 0.32963 0.33210 0.33870 0.33935 0.34171 0.34201 0.34314 0.34668 0.34713 0.34846 0.34943 0.35031 0.35140 0.35267 0.35428 0.35445 0.35782 0.36214 0.51330 0.52383 0.55570 Angle between quadratic step and forces= 65.07 degrees. 1 2 0.00052175 0.00000045 0.00000047 0.00000010 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 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 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 2.07070 2.90765 2.91617 2.90282 2.07122 2.06658 2.85414 2.96327 2.86009 2.86240 2.06428 2.06771 2.89314 2.07928 2.07045 2.84961 2.55620 2.83197 2.05585 2.06929 2.06148 2.06884 1.95797 1.83178 2.06654 2.06490 2.06305 2.06476 2.06262 2.05963 1.88952 1.80456 1.87992 1.96609 1.88710 2.02914 1.90172 1.95341 1.95099 1.83611 1.90352 1.91401 1.84523 2.01096 1.98090 1.84630 1.80779 1.95134 1.94720 1.85595 1.98743 1.84439 1.92536 1.89583 1.95000 1.91252 1.99080 1.81453 1.89841 1.88839 2.11435 2.03603 2.13260 2.16949 2.04062 2.07136 1.91312 1.95832 1.94798 1.88543 1.85683 1.89837 1.93416 1.97171 1.94323 1.93922 1.89794 1.97110 1.86592 1.91088 1.87462 1.89743 1.93665 1.96324 1.88206 1.88809 1.89408 -0.79912 1.22408 -2.90418 -2.78361 -0.76041 1.39451 1.23295 -3.02704 -0.87212 -2.79952 1.45172 -0.82987 -0.76375 -2.79570 1.20589 1.42787 -0.60408 -2.88567 -1.02858 0.97415 3.06121 -3.06687 -1.06414 1.02292 0.98530 2.98803 -1.20810 0.41214 -2.79343 -1.69188 1.38574 2.58916 -0.61641 -0.06931 -2.26375 2.07143 -0.12301 -2.15691 1.93182 -3.12377 -1.07471 1.00432 1.12808 -3.10605 -1.02701 -0.82806 1.22100 -2.98315 1.19473 -3.02148 -0.89590 -3.09629 -1.02932 1.09626 -1.11611 0.95085 3.07643 1.51105 -2.77070 -0.65091 -0.69386 1.30759 -2.85581 -2.70780 -0.70636 1.41343 0.13247 -2.98796 -2.05701 1.10574 2.26556 -0.85487 -0.01968 -3.09625 3.09957 0.02300 1.15486 -3.03358 -0.89770 -1.96533 0.12941 2.26529 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00016 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 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0.003791 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.859308e-07 6-31+G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.095768 0.000000 1.538662 2.150545 0.000000 2.159789 2.379550 1.096043 0.000000 2.195413 2.576844 1.093586 1.739490 0.000000 1.543173 2.089375 2.564673 3.473233 2.724231 0.000000 1.536107 2.141142 2.489476 2.798539 3.461616 2.615090 0.000000 2.187806 2.486895 3.459998 3.766508 4.335515 2.874031 1.092371 0.000000 2.121909 2.387664 2.672980 2.529185 3.706067 3.503410 1.094185 1.742534 0.000000 2.570399 3.486862 2.984144 3.458345 3.955859 3.249194 1.530981 2.167584 2.147333 0.000000 3.065898 4.002649 3.707359 4.364245 4.541130 3.235520 2.191292 2.419757 3.045802 1.100306 0.000000 3.477211 4.260712 3.810652 4.049946 4.848549 4.297263 2.160685 2.598324 2.358762 1.095636 1.730012 0.000000 2.907018 3.930994 2.532511 3.085728 3.352813 3.541809 2.549620 3.468154 2.958022 1.507949 2.133637 2.122780 0.000000 2.524569 3.442770 1.510345 2.136309 2.142127 3.247934 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3.944418 0.000000 2.412059 3.451617 2.303363 3.345400 2.594338 2.165031 2.950827 3.672908 3.753127 2.551316 2.590035 3.588166 1.979222 1.808285 2.424288 2.968552 3.924322 3.236202 3.157810 1.036114 0.000000 3.207491 4.094148 3.685400 4.752367 3.827358 2.141241 3.696108 3.996485 4.716591 3.373276 2.859075 4.394433 3.331043 3.455213 4.039554 4.076546 5.048900 4.431981 3.829734 0.969335 1.656524 0.000000 2.581158 2.937190 3.909099 4.724415 4.219236 1.513497 2.981862 2.684075 3.983132 3.560547 3.176007 4.474143 4.311728 4.419604 5.333282 5.482578 6.191281 6.119454 5.373329 2.457810 3.150640 2.428650 0.000000 3.523691 3.862138 4.704861 5.603805 4.834222 2.163032 4.041542 3.751959 5.061302 4.448039 3.904446 5.380344 5.059436 5.138204 5.944562 6.098273 6.899284 6.652655 5.862837 2.728718 3.623539 2.445897 1.093566 0.000000 2.829442 2.785725 4.308054 4.941872 4.637208 2.132489 3.171827 2.625095 4.004468 4.101375 3.859967 4.898523 5.015675 5.066864 6.030178 6.283215 6.890203 6.969220 6.249434 3.423162 4.049333 3.508350 1.092699 1.756415 0.000000 2.862687 3.412337 4.156414 4.938182 4.680580 2.184111 2.699129 2.277457 3.752107 2.954788 2.357224 3.745883 3.931506 4.371581 5.337222 4.956580 5.578515 5.724632 4.726403 2.704372 3.156912 2.468303 1.091719 1.784433 1.760573 0.000000 2.557274 2.613698 3.169168 3.984906 2.790901 1.514716 3.939598 4.193840 4.651777 4.694324 4.731987 5.743973 4.757246 4.120489 4.714381 6.041732 6.878538 6.307543 6.245379 2.422518 3.152209 3.031830 2.507595 2.679282 2.818251 3.469715 0.000000 2.855031 2.478342 3.671783 4.271995 3.363130 2.133132 4.175851 4.257043 4.763926 5.206588 5.303034 6.183491 5.469278 4.846054 5.511345 6.843934 7.594892 7.185713 7.082503 3.396199 4.072274 3.957739 2.767810 3.006113 2.636719 3.799986 1.092626 0.000000 3.501225 3.654840 4.094959 4.991493 3.657271 2.160707 4.762012 4.923642 5.581555 5.335001 5.174578 6.409427 5.372102 4.829299 5.339714 6.516473 7.435522 6.736422 6.572710 2.632287 3.554776 2.965448 2.727097 2.440923 3.163392 3.706337 1.091492 1.765130 0.000000 2.778897 2.851530 2.830491 3.586031 2.117352 2.178310 4.287248 4.766593 4.849560 4.972354 5.174965 6.013979 4.732520 3.826034 4.216382 5.984174 6.827901 6.085050 6.331143 2.687638 3.184062 3.478772 3.468662 3.696142 3.816776 4.326045 1.089911 1.767720 1.770625 0.000000 1.7775102 0.8098471 0.7789530 1 -467.398809621 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1092847971. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.21D-14 1.08D-09 XBig12= 7.60D+01 3.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.21D-14 1.08D-09 XBig12= 6.97D+00 5.94D-01. 90 vectors produced by pass 2 Test12= 1.21D-14 1.08D-09 XBig12= 5.38D-02 2.36D-02. 90 vectors produced by pass 3 Test12= 1.21D-14 1.08D-09 XBig12= 1.20D-04 1.12D-03. 90 vectors produced by pass 4 Test12= 1.21D-14 1.08D-09 XBig12= 1.82D-07 4.21D-05. 69 vectors produced by pass 5 Test12= 1.21D-14 1.08D-09 XBig12= 1.94D-10 1.34D-06. 4 vectors produced by pass 6 Test12= 1.21D-14 1.08D-09 XBig12= 1.86D-13 3.54D-08. 1 vectors produced by pass 7 Test12= 1.21D-14 1.08D-09 XBig12= 9.97D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 93 vectors. Isotropic polarizability for W= 0.000000 111.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3136.800S 2025-04-24T20:29:15.000 -10.40486 -10.40275 -10.39906 -10.39339 -10.39303 -10.37512 -1.31780 -1.03967 -1.00507 -0.94032 -0.92584 -0.88289 -0.85497 -0.82301 -0.79870 -0.78437 -0.76473 -0.69760 -0.66389 -0.65271 -0.63054 -0.61891 -0.60777 -0.60356 -0.58895 -0.57031 -0.56571 -0.55690 -0.55467 -0.54952 -0.54582 -0.52935 -0.52666 -0.51862 -0.48733 -0.47998 -0.47102 -0.41597 -0.15779 -0.14085 -0.11129 -0.10519 -0.09379 -0.09106 -0.08020 -0.07093 -0.06687 -0.06016 -0.05736 -0.04708 -0.04394 -0.03859 -0.03485 -0.03237 -0.03001 -0.02352 -0.02061 -0.00809 -0.00638 -0.00250 0.00550 0.00840 0.01744 0.02129 0.02473 0.02996 0.03265 0.04148 0.04719 0.04858 0.05382 0.05662 0.05946 0.07048 0.07285 0.07470 0.08078 0.08550 0.09366 0.09774 0.10094 0.10580 0.11019 0.11709 0.12112 0.12683 0.13232 0.13408 0.14073 0.14481 0.14633 0.15431 0.15653 0.16404 0.16845 0.17626 0.17772 0.18786 0.19664 0.20224 0.21407 0.22337 0.22979 0.24420 0.25889 0.26713 0.27055 0.28913 0.29745 0.30215 0.30992 0.35660 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2.44067 2.44170 2.45742 2.47528 2.49072 2.50606 2.53018 2.54347 2.55843 2.58703 2.59860 2.61310 2.62814 2.64893 2.65506 2.66736 2.69288 2.70421 2.71478 2.72883 2.73869 2.74055 2.75707 2.77881 2.79074 2.79846 2.83411 2.87008 2.88064 2.89468 2.94145 3.02236 3.14506 3.14944 3.16259 3.22017 3.23779 3.25878 3.27687 3.32164 3.32810 3.34062 3.35277 3.37153 3.37934 3.39359 3.39502 3.41991 3.42199 3.43976 3.51296 4.17902 4.23614 4.35192 4.40136 4.45093 4.46646 4.51636 4.54120 4.65732 4.68116 4.72249 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 C H C H H C C H H C H H C C H C H H H O H H C H H H C H H H 0.285221 0.204069 -0.513191 0.225606 0.185365 -0.258882 -0.599328 0.188797 0.205619 -0.162012 0.174495 0.215690 0.117069 -0.288852 0.198323 -0.511363 0.212159 0.195116 0.186121 -0.354919 0.349401 0.436281 -0.529352 0.206326 0.231005 0.199392 -0.404696 0.212914 0.200343 0.193284 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 6 7 10 13 14 16 20 23 27 C C C C C C C C O C C 0.489290 -0.102220 -0.258882 -0.204913 0.228174 0.117069 -0.090529 0.082034 0.430763 0.107370 0.201845 1.00000 113.488 -13.535 113.867 0.857 5.501 107.146 147.920 -7.169 155.551 -3.070 11.481 159.081 -9.2711 -0.0003 0.0007 0.0010 4.5790 8.4646 78.3143 113.1753 157.7505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.3126 113.1747 157.7493 183.9614 222.7452 255.1485 284.5425 301.4065 309.9776 323.4180 350.9403 368.4509 391.6115 404.8757 441.1006 450.7983 474.8778 533.0737 582.7991 605.7436 693.7893 774.0684 801.9938 831.3928 868.9252 880.1983 917.1875 941.2580 960.3055 968.3175 982.7975 1016.7978 1028.7285 1035.7558 1069.0115 1096.7293 1117.7370 1126.0557 1146.6927 1193.5189 1204.5133 1213.3073 1251.1275 1265.0731 1306.2002 1330.6332 1353.9242 1367.1901 1390.5703 1402.0345 1416.9414 1423.4078 1428.6805 1438.8796 1476.1587 1480.8181 1484.6764 1485.7362 1493.3853 1495.8668 1504.4856 1513.6479 1524.7756 1615.4163 1709.3267 2542.6303 3032.5979 3066.2206 3080.2475 3081.0357 3090.0089 3093.3302 3098.5393 3106.0753 3127.1757 3132.6890 3145.1259 3164.6446 3175.9016 3176.3444 3178.5821 3193.7291 3198.0727 3808.1722 2.9524 2.9305 1.5082 1.4454 1.0490 1.4831 2.3708 2.5147 1.7583 2.7064 2.2763 1.9103 1.7071 1.9477 2.3444 2.4175 2.0912 3.4095 4.0010 4.7859 2.6089 2.4795 2.0108 1.2398 1.8648 1.6964 1.8934 1.4285 2.5697 1.8768 1.5026 1.3281 1.4524 1.7332 1.6637 1.7713 1.5652 1.6414 1.2796 2.1849 1.2690 1.5138 1.4466 1.6615 1.6414 1.4009 1.4885 1.5949 1.8608 1.4388 1.7296 1.3328 1.3876 1.2243 1.0746 1.0656 1.0535 1.0638 1.0788 1.0620 1.0641 1.0859 1.0686 1.1100 5.3375 1.0881 1.0721 1.0385 1.0464 1.0577 1.0687 1.0480 1.0772 1.0810 1.0984 1.0999 1.1024 1.1024 1.1025 1.1029 1.1023 1.1031 1.0907 1.0672 0.0107 0.0221 0.0221 0.0288 0.0307 0.0569 0.1131 0.1346 0.0995 0.1668 0.1652 0.1528 0.1542 0.1881 0.2688 0.2895 0.2779 0.5708 0.8007 1.0347 0.7399 0.8753 0.7620 0.5049 0.8295 0.7743 0.9384 0.7457 1.3962 1.0368 0.8551 0.8090 0.9056 1.0955 1.1202 1.2553 1.1521 1.2262 0.9913 1.8337 1.0848 1.3130 1.3341 1.5666 1.6500 1.4614 1.6077 1.7564 2.1200 1.6663 2.0460 1.5911 1.6688 1.4934 1.3796 1.3768 1.3682 1.3835 1.4175 1.4001 1.4191 1.4658 1.4638 1.7066 9.1885 4.1447 5.8093 5.7527 5.8492 5.9156 6.0121 5.9086 6.0935 6.1449 6.3284 6.3598 6.4251 6.5046 6.5521 6.5560 6.5616 6.6294 6.5724 9.1184 2.5122 2.1404 1.0076 2.8333 0.0922 1.3247 7.5806 13.7055 6.8984 14.4083 10.2778 4.8471 28.4794 39.6614 4.7634 10.4017 33.1656 14.1603 1.7735 48.4264 14.6503 1.3355 16.7103 13.2904 29.9667 23.0367 17.0364 1.9750 1.8018 6.9253 23.2105 1.4866 2.9679 0.4448 26.2404 12.2533 12.0010 17.8621 14.8356 5.7428 3.7133 8.4024 30.1734 0.5115 14.1270 4.8574 1.0340 17.8524 2.3937 5.1017 2.7410 27.0789 10.2611 21.6689 9.9563 0.9206 14.3807 1.3850 2.6675 42.8212 29.7200 4.8183 0.6294 78.8979 31.6074 1878.7510 21.8910 6.2712 0.7542 7.2304 2.1188 4.5136 10.6974 6.4388 9.8829 4.3085 13.8646 3.0826 6.0914 7.7703 2.7647 5.1094 3.4828 159.7148 0.02 0.03 0.03 0.05 0.05 0.07 0.07 0.04 -0.01 0.09 0.09 0.03 0.11 0.06 -0.07 0.01 0.00 0.00 -0.02 0.01 0.06 -0.06 0.01 0.10 -0.00 0.03 0.09 -0.06 -0.02 0.02 -0.09 -0.04 0.01 -0.08 -0.02 0.03 -0.02 -0.03 -0.04 0.04 -0.01 -0.05 0.07 -0.02 -0.08 -0.05 -0.08 -0.08 -0.07 -0.08 -0.06 -0.01 -0.09 -0.14 -0.10 -0.11 -0.10 0.02 0.13 0.16 0.02 0.05 0.05 0.10 0.37 0.18 0.17 -0.08 -0.06 0.15 -0.08 -0.07 0.16 -0.18 -0.17 0.30 -0.05 -0.01 -0.18 -0.03 -0.05 -0.22 -0.11 -0.24 -0.12 -0.00 -0.01 -0.36 -0.01 0.05 -0.03 -0.00 0.02 -0.04 0.05 -0.02 -0.06 -0.05 0.06 -0.09 -0.09 0.02 -0.07 -0.07 0.11 0.06 -0.03 -0.01 -0.06 -0.02 0.05 -0.06 -0.01 0.04 -0.09 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