Gaussian 16 GINC-A4 ERMJ26 Carbene Fragmented ES64L-G16RevC.01 20-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 58 58 272 (6D, 7F) 6-31G(d) 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethanoate) 200.14859999999993 0 1 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5022,2.1612,.0943;-3.5667,-.8232,.2864;-4.1177,1.2511,-.789;-1.5929,2.1575,.8393;-2.4463,-1.259,.0793;-1.5738,-1.8258,1.1854;-1.7908,-1.231,-1.2918;-.2194,-1.0856,1.2321;-1.3961,-2.8908,.9731;-2.1112,-1.7507,2.1348;-.4203,-.5224,-1.2351;-1.6443,-2.2723,-1.616;-2.466,-.7441,-2.0007;.496,-1.1054,-.1368;.4249,-1.5386,1.9942;-.3916,-.0473,1.5379;.075,-.5967,-2.21;-.5779,.5446,-1.0447;.6885,-2.1586,-.3922;1.8317,-.3845,-.0835;3.0249,-1.0688,-.3428;1.9002,.983,.2268;4.2566,-.4122,-.2952;2.9896,-2.1291,-.5848;3.1285,1.6417,.2755;.9874,1.5365,.4324;4.3122,.9469,.0147;5.1707,-.9637,-.4999;3.1613,2.7007,.5186;5.2687,1.4613,.0533;-3.5081,2.1468,-.7482;-3.7208,3.0139,-1.3606; g16 Output=Unc_TS2_Conf1_3_Fragmented_Carbene_Solv.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethano 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=118,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/18=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 Carbene Fragmented Add virtual bond connecting atoms H3 and O2 Dist= 4.54D+00. 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 2 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 4 31 3 5 31 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.1755 1.3122 2.4005 1.2199 1.0842 1.5186 1.52 1.5442 1.1004 1.0936 1.5439 1.1004 1.0934 1.5447 1.0959 1.096 1.5446 1.096 1.0953 1.1007 1.5187 1.3998 1.4039 1.3966 1.0881 1.3946 1.0871 1.3951 1.087 1.3971 1.087 1.0868 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 3 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 5 31 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 32 32 116.3259 124.6011 122.5083 122.8645 114.5884 110.3054 108.2694 108.9237 109.1606 111.833 108.2606 110.9871 107.8049 109.0689 109.0857 111.5651 108.2158 111.9151 109.7837 108.9489 109.7943 109.4025 106.8604 112.3002 109.7195 109.0123 109.8004 109.2337 106.6066 110.5215 107.3926 111.7205 107.4529 111.563 107.971 120.7396 120.8692 118.3912 121.0408 119.3334 119.6257 120.718 119.7845 119.4975 120.049 119.7766 120.1744 120.3169 119.6395 120.0436 119.4841 120.2694 120.2465 117.6635 120.3293 121.9967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 4 4 1 1 31 31 2 2 -1 -2 179.3893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8322 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 5 3 3 2 2 32 2 2 2 7 7 7 2 2 2 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 3 5 5 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 31 6 7 1 32 1 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 -50.7562 135.8577 -41.752 -10.0877 171.0903 178.822 -124.0333 116.5804 -0.9362 53.7589 -65.6274 176.856 125.0813 -115.5103 1.7737 -52.702 66.7064 -176.0096 -54.5922 -176.7753 66.5202 64.252 -57.9311 -174.6357 -175.9756 61.8413 -54.8632 52.2869 174.6949 -68.9057 -66.3516 56.0564 172.4558 174.1483 -63.4437 52.9557 55.5326 -61.3932 -179.6102 177.7096 60.7838 -57.4332 -65.317 177.7572 59.5402 -54.2934 62.5952 -179.2401 -176.6555 -59.7669 58.3977 66.7721 -176.3393 -58.1747 118.0983 -61.8938 -117.6261 62.3818 0.2274 -179.7647 -179.9839 -0.0007 0.0084 179.9916 179.9708 0.0076 -0.0215 -179.9847 0.0083 179.9881 -179.9748 0.005 0.0178 -179.9384 179.9812 0.025 -0.0123 179.9688 -179.992 -0.0109 -0.0007 -179.9818 179.9553 -0.0258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 272 A 272 A 512 272 1046.6194930063 32 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00207 0.00254 0.00370 0.00399 0.00531 0.00848 0.00930 0.01421 0.01650 0.01733 0.01756 0.01777 0.02014 0.02214 0.02448 0.02486 0.02674 0.02799 0.02891 0.03278 0.03504 0.03846 0.04107 0.04156 0.04470 0.04666 0.04985 0.05144 0.05188 0.05995 0.06355 0.06856 0.07260 0.07612 0.07841 0.08008 0.08056 0.08326 0.08896 0.11076 0.11211 0.11799 0.12245 0.12474 0.12676 0.13164 0.14651 0.15705 0.17377 0.18295 0.19140 0.19279 0.19460 0.20121 0.20809 0.21377 0.24093 0.24299 0.25497 0.26710 0.28071 0.29248 0.29666 0.31516 0.32772 0.32930 0.33020 0.33083 0.33480 0.34076 0.34288 0.34479 0.34573 0.35648 0.35956 0.35995 0.36148 0.36239 0.36804 0.37486 0.41815 0.42328 0.47200 0.47343 0.51321 0.52051 0.64892 0.87443 1.01517 -2.79733193e-08 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 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 2.22053 2.47987 4.62510 2.31083 2.04947 2.86580 2.86676 2.91754 2.07841 2.06730 2.91646 2.07866 2.06700 2.91790 2.07112 2.07198 2.91808 2.07133 2.07269 2.07774 2.87080 2.64756 2.65433 2.64093 2.05616 2.63681 2.05471 2.63813 2.05466 2.64183 2.05464 2.05405 2.04943 1.87993 2.17819 2.13859 2.14445 1.99972 1.92928 1.88448 1.90603 1.90479 1.94693 1.89089 1.93689 1.87839 1.90948 1.90340 1.94511 1.88872 1.95373 1.91166 1.90027 1.91904 1.91077 1.86621 1.95753 1.91121 1.89951 1.91845 1.91113 1.86354 1.92674 1.87597 1.95193 1.87622 1.94465 1.88490 2.10805 2.11123 2.06389 2.11296 2.08232 2.08790 2.10981 2.08897 2.08440 2.09619 2.09010 2.09690 2.09880 2.08892 2.09546 2.08472 2.09976 2.09870 2.06598 2.09128 2.12588 3.14212 3.14325 -1.07170 2.33450 -0.77399 -0.20616 2.94568 3.13134 -2.17933 2.02146 -0.03106 0.93169 -1.15071 3.07995 2.18994 -2.01187 0.03652 -0.92097 1.16041 -3.07438 -0.94560 -3.07882 1.16932 1.12447 -1.00875 -3.04379 -3.06993 1.08004 -0.95501 0.92173 3.05644 -1.19558 -1.14458 0.99013 3.02130 3.05455 -1.09393 0.93724 0.96759 -1.07385 -3.13984 3.09658 1.05514 -1.01085 -1.14125 3.10049 1.03450 -0.95461 1.08667 -3.13452 -3.08520 -1.04391 1.01808 1.15601 -3.08589 -1.02390 2.08955 -1.05787 -2.02788 1.10789 0.02888 -3.11854 3.13641 -0.00457 0.00048 -3.14050 -3.13706 0.00671 -0.00115 -3.14057 0.00023 3.14154 3.14121 -0.00066 0.00110 -3.13965 3.14052 -0.00023 -0.00030 3.14070 3.14157 -0.00061 -0.00036 -3.14136 3.14039 -0.00061 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 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00027 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00010 0.00021 0.00020 0.00007 0.00010 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00005 -0.00007 -0.00005 -0.00006 -0.00005 0.00001 0.00001 -0.00000 0.00000 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-0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 2.22053 2.47987 4.62547 2.31083 2.04946 2.86580 2.86677 2.91754 2.07841 2.06730 2.91646 2.07866 2.06700 2.91790 2.07112 2.07198 2.91808 2.07133 2.07268 2.07774 2.87081 2.64755 2.65433 2.64093 2.05615 2.63681 2.05471 2.63813 2.05466 2.64183 2.05464 2.05405 2.04943 1.88010 2.17791 2.13859 2.14445 1.99971 1.92927 1.88448 1.90603 1.90479 1.94693 1.89089 1.93690 1.87838 1.90948 1.90340 1.94511 1.88872 1.95373 1.91166 1.90027 1.91904 1.91077 1.86621 1.95753 1.91120 1.89952 1.91844 1.91113 1.86355 1.92675 1.87596 1.95192 1.87622 1.94466 1.88490 2.10806 2.11123 2.06389 2.11296 2.08232 2.08790 2.10981 2.08897 2.08440 2.09619 2.09010 2.09690 2.09880 2.08892 2.09546 2.08472 2.09976 2.09870 2.06599 2.09128 2.12587 3.14214 3.14326 -1.07180 2.33468 -0.77382 -0.20609 2.94574 3.13135 -2.17933 2.02146 -0.03106 0.93169 -1.15070 3.07996 2.18994 -2.01186 0.03652 -0.92096 1.16042 -3.07438 -0.94562 -3.07883 1.16931 1.12446 -1.00876 -3.04380 -3.06994 1.08003 -0.95501 0.92171 3.05641 -1.19560 -1.14460 0.99010 3.02128 3.05453 -1.09395 0.93722 0.96759 -1.07385 -3.13983 3.09658 1.05514 -1.01084 -1.14126 3.10048 1.03450 -0.95459 1.08669 -3.13450 -3.08517 -1.04389 1.01811 1.15604 -3.08587 -1.02387 2.08943 -1.05795 -2.02800 1.10780 0.02878 -3.11861 3.13643 -0.00455 0.00048 -3.14050 -3.13708 0.00669 -0.00114 -3.14056 0.00023 3.14154 3.14121 -0.00066 0.00108 -3.13966 3.14051 -0.00023 -0.00030 3.14071 3.14157 -0.00060 -0.00035 -3.14136 3.14039 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000945 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.566641e-10 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 2 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 4 31 3 5 31 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.1751 1.3123 2.4475 1.2228 1.0845 1.5165 1.517 1.5439 1.0998 1.094 1.5433 1.1 1.0938 1.5441 1.096 1.0964 1.5442 1.0961 1.0968 1.0995 1.5192 1.401 1.4046 1.3975 1.0881 1.3953 1.0873 1.396 1.0873 1.398 1.0873 1.087 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 3 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 5 31 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 32 32 107.712 124.8012 122.5323 122.8679 114.5753 110.5394 107.9726 109.2073 109.1365 111.5506 108.3401 110.9755 107.6236 109.4051 109.057 111.4466 108.2157 111.9407 109.5298 108.8772 109.953 109.4789 106.9258 112.1583 109.504 108.8337 109.919 109.4997 106.773 110.3941 107.4851 111.8373 107.4994 111.42 107.9968 120.7825 120.9645 118.2522 121.0636 119.3084 119.6281 120.8829 119.6894 119.4275 120.1028 119.7539 120.1432 120.2525 119.6862 120.0613 119.4459 120.3076 120.2465 118.372 119.8217 121.8037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 4 1 31 2 -1 180.0304 -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 5 3 3 2 2 32 2 2 2 7 7 7 2 2 2 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 3 5 5 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 31 6 7 1 32 1 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 -61.4036 133.7571 -44.3461 -11.8122 168.7751 179.4127 -124.8666 115.8211 -1.7798 53.3816 -65.9307 176.4684 125.474 -115.2717 2.0925 -52.7676 66.4867 -176.1491 -54.1792 -176.4036 66.997 64.4272 -57.7972 -174.3966 -175.8941 61.8814 -54.718 52.8113 175.1211 -68.5017 -65.5794 56.7304 173.1075 175.0127 -62.6775 53.6996 55.4389 -61.527 -179.8998 177.4212 60.4553 -57.9174 -65.389 177.645 59.2723 -54.6952 62.2618 -179.5948 -176.7688 -59.8118 58.3316 66.2344 -176.8085 -58.6651 119.7226 -60.6112 -116.189 63.4772 1.6549 -178.6789 179.7028 -0.2621 0.0277 -179.9371 -179.7402 0.3843 -0.0658 -179.9413 0.0134 179.9973 179.9782 -0.038 0.0629 -179.8889 179.9388 -0.0131 -0.0174 179.9491 179.9989 -0.0347 -0.0204 -179.9869 179.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5022,2.1612,.0943;-3.5667,-.8232,.2864;-4.1177,1.2511,-.789;-1.5929,2.1575,.8393;-2.4463,-1.259,.0793;-1.5738,-1.8258,1.1854;-1.7908,-1.231,-1.2918;-.2194,-1.0856,1.2321;-1.3961,-2.8908,.9731;-2.1112,-1.7507,2.1348;-.4203,-.5224,-1.2351;-1.6443,-2.2723,-1.616;-2.466,-.7441,-2.0007;.496,-1.1054,-.1368;.4249,-1.5386,1.9942;-.3916,-.0473,1.5379;.075,-.5967,-2.21;-.5779,.5446,-1.0447;.6885,-2.1586,-.3922;1.8317,-.3845,-.0835;3.0249,-1.0688,-.3428;1.9002,.983,.2268;4.2566,-.4122,-.2952;2.9896,-2.1291,-.5848;3.1285,1.6417,.2755;.9874,1.5365,.4324;4.3122,.9469,.0147;5.1707,-.9637,-.4999;3.1613,2.7007,.5186;5.2687,1.4613,.0533;-3.5081,2.1468,-.7482;-3.7208,3.0139,-1.3606; 0.000000 3.174308 0.000000 2.053913 2.400542 0.000000 1.175527 3.617478 3.138157 0.000000 3.420611 1.219857 3.138142 3.602554 0.000000 4.236581 2.405273 4.453938 3.998426 1.518604 0.000000 3.732848 2.410544 3.439208 4.007868 1.519980 2.556834 0.000000 4.128796 3.488213 4.974132 3.543793 2.513606 1.544186 2.976673 0.000000 5.245746 3.075384 5.259965 5.053934 2.136492 1.100352 2.835529 2.170406 0.000000 4.429378 2.528894 4.646028 4.149891 2.139896 1.093552 3.480548 2.199179 1.777838 0.000000 3.647324 3.507861 4.124935 3.586111 2.524856 2.981345 1.543889 2.538672 3.381969 3.965407 0.000000 4.828761 3.068334 4.383616 5.065068 2.131701 2.837641 1.100416 3.398618 2.673460 3.815560 2.169226 0.000000 3.582007 2.539380 2.859543 4.152995 2.142860 3.481024 1.093417 3.951581 3.820512 4.270999 2.195476 1.777279 0.000000 4.439914 4.094407 5.221576 3.995364 2.954230 2.559545 2.564994 1.544728 2.828373 3.517734 1.544605 2.851435 3.518251 0.000000 5.085832 4.400127 6.013660 4.366550 3.462476 2.175136 3.975102 1.095944 2.487388 2.548877 3.489341 4.225312 4.994755 2.175749 0.000000 3.378702 3.499851 4.580831 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AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4472,2.2137,-.0786;3.5999,-.8071,-.2059;3.7618,1.2181,1.1589;1.8082,2.3078,-1.0602;2.4688,-1.2534,-.0766;1.6321,-1.7093,-1.2564;1.7734,-1.3575,1.2677;.2731,-.9769,-1.2719;1.458,-2.7902,-1.1515;2.191,-1.5388,-2.1812;.4051,-.6442,1.2386;1.6173,-2.4254,1.4801;2.4227,-.9454,2.0455;-.4788,-1.1276,.0683;-.3426,-1.3642,-2.0917;.4454,.0864,-1.4769;-.1132,-.8078,2.1904;.5709,.4364,1.1501;-.6716,-2.1993,.2203;-1.8167,-.4081,.0497;-3.0122,-1.112,.2453;-1.8883,.9794,-.1569;-4.2457,-.4552,.2354;-2.9766,-2.1873,.4079;-3.1177,1.6393,-.1684;-.975,1.5486,-.3122;-4.3028,.9242,.0282;-5.1603,-1.0225,.3895;-3.1506,2.7137,-.3318;-5.2604,1.4383,.019;3.1589,2.1087,1.0189;3.1399,2.9072,1.7525; 0.8700625 0.3156465 0.2655965 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935195. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 1.88D-01 1.30D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 1.52D-01 1.46D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 2.64D-03 9.03D-03. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 9.52D-06 5.96D-04. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.37D-08 1.61D-05. 76 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 1.04D-11 4.25D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 6.91D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 544 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 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 8 1 8 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 -0.000354765 -0.000380728 -0.001702271 -0.003995467 0.000577460 0.001103542 -0.000239227 -0.000124909 -0.000567099 -0.000456821 0.001008091 0.001028731 0.005444202 -0.001773010 -0.001173506 -0.000409230 -0.000109097 -0.000800683 -0.000431518 -0.000432254 0.000693312 0.000095312 0.000138904 -0.000097304 -0.000162780 0.000447613 -0.000260474 0.000332013 0.000170335 0.000537886 0.000087982 0.000255998 0.000225218 -0.000093923 0.000221466 0.000464655 0.000183015 0.000302071 -0.000381428 -0.000380214 -0.001484479 -0.000373300 -0.000312747 -0.000326794 0.000118664 -0.000049636 0.000076621 0.000140685 -0.000345665 -0.000291201 -0.000155171 -0.000090634 0.000293963 -0.000122568 -0.000139316 0.000656515 0.000221330 -0.001338515 -0.000294929 0.000072508 0.000206602 -0.000862910 -0.000205501 0.000168825 0.000223831 0.000067056 0.000499416 -0.000292631 -0.000126867 -0.000047231 0.000029296 0.000006681 -0.000092780 0.000866530 0.000222240 0.000117224 -0.000088307 -0.000114807 0.000787959 0.000416634 0.000018073 0.000162275 -0.000079234 -0.000046416 0.000067518 0.000216224 0.000019882 0.000126765 0.000124840 0.000014509 0.000718821 -0.000463584 0.001662925 -0.000057461 0.000977673 -0.000490504 0.005444202 0.000876787 7 -693.593849941 PT6331.800S 2026-05-20T00:23:58.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.492254 -0.484586 -0.412440 0.456472 -0.011544 -0.014235 0.030724 0.028071 -0.037866 0.169942 -0.073030 -0.050888 -0.001988 -0.007696 -0.005088 -0.078101 -0.00000 -19.21093 -19.13569 -10.30732 -10.26877 -10.18985 -10.18915 -10.18416 -10.18415 -10.18406 -10.18272 -10.18270 -10.18230 -10.18209 -10.18204 -10.18177 -10.18135 -1.10641 -1.03207 -0.85355 -0.82258 -0.76625 -0.75724 -0.74605 -0.73702 -0.69875 -0.61936 -0.60836 -0.59475 -0.56215 -0.53091 -0.52385 -0.50694 -0.47630 -0.47618 -0.46301 -0.45311 -0.45261 -0.44196 -0.43904 -0.43162 -0.41836 -0.41472 -0.40961 -0.39659 -0.39029 -0.38224 -0.36636 -0.36059 -0.34716 -0.34681 -0.33627 -0.32145 -0.31703 -0.30725 -0.24585 -0.23811 -0.23692 -0.23361 -0.02802 -0.01268 0.00225 0.00481 0.06825 0.09347 0.10491 0.10874 0.13664 0.14321 0.14487 0.15191 0.15541 0.16594 0.17364 0.18251 0.18588 0.18956 0.19813 0.19933 0.20684 0.21821 0.23352 0.24070 0.24656 0.25425 0.25965 0.28101 0.29187 0.31234 0.32258 0.32576 0.34099 0.34889 0.35930 0.38148 0.47185 0.48804 0.51107 0.52404 0.53094 0.53888 0.54638 0.55059 0.55930 0.56768 0.57340 0.57601 0.58771 0.60164 0.60642 0.61197 0.61297 0.61815 0.62333 0.62901 0.63857 0.65636 0.66071 0.66511 0.67927 0.68526 0.70898 0.72045 0.73240 0.74469 0.75334 0.77483 0.78852 0.80904 0.81585 0.83587 0.83726 0.84278 0.85242 0.85660 0.86165 0.87245 0.87579 0.88024 0.88770 0.90559 0.91160 0.91588 0.92251 0.94084 0.94635 0.96048 0.96509 0.97483 0.98315 0.99162 1.00644 1.01558 1.02738 1.07659 1.09915 1.11157 1.12378 1.12949 1.14511 1.16940 1.17365 1.19615 1.20280 1.22141 1.25829 1.27624 1.35374 1.35985 1.37166 1.40308 1.43180 1.44007 1.44342 1.45914 1.46849 1.48612 1.49140 1.50960 1.51530 1.52140 1.52407 1.52807 1.61651 1.64062 1.68171 1.69023 1.69756 1.73336 1.73729 1.75989 1.76983 1.79117 1.81296 1.82312 1.83603 1.84136 1.88070 1.88273 1.90283 1.93234 1.94368 1.95407 1.96654 1.97309 1.98585 1.98991 1.99814 2.02946 2.04334 2.04514 2.04926 2.06354 2.08264 2.11138 2.14739 2.14883 2.15294 2.17463 2.19009 2.20464 2.22229 2.22735 2.27098 2.30319 2.31228 2.31567 2.31943 2.35465 2.36415 2.42222 2.44199 2.44937 2.48682 2.49317 2.54253 2.58778 2.61136 2.63648 2.65631 2.67788 2.68376 2.72576 2.74700 2.75533 2.76980 2.78394 2.81879 2.85878 2.92709 2.93941 2.96161 2.99729 3.01493 3.08126 3.18177 3.41389 4.02912 4.09621 4.12347 4.12978 4.14654 4.18164 4.24956 4.29799 4.30144 4.33997 4.41007 4.56870 4.57746 4.63542 4.70171 4.72484 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 O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.492986 -0.488814 0.234208 -0.409954 0.459063 -0.344374 -0.347854 -0.290898 0.170645 0.162871 -0.283817 0.171684 0.162445 -0.175485 0.154965 0.164976 0.154133 0.157652 0.138382 0.171847 -0.216853 -0.205870 -0.150540 0.144010 -0.155332 0.151222 -0.153301 0.148901 0.149798 0.148504 -0.537807 0.222606 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 272.264 1.855 217.077 17.073 -16.981 156.504 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9797 -1.4282 1.8217 3.0459 -103.1837 -84.1718 -94.8908 1.0644 4.6858 2.9771 -9.1016 9.9103 -0.8087 1.0644 4.6858 2.9771 -73.6970 2.8111 -2.0898 4.7726 12.9291 17.9403 22.7022 -3.0761 10.1941 12.2665 -3908.6340 -1156.3829 -485.1960 27.8126 25.0560 -6.0121 20.8541 2.4955 5.1228 -799.1202 -748.2007 -284.5868 5.3937 27.6656 9.1937 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -693.5938499 3.534E-9 3.509E-6 -6.5646106,7.6182768,-1.0536662,-1.2915057,3.5752031,-1.520136 C01 [X(C14H16O2)] 0.7676345 -0.4959714 -0.7750906 -0.000005405 -0.000001058 -0.000005860 0.000001264 -0.000002126 0.000001920 -0.000001290 -0.000004826 -0.000004559 0.000001892 0.000000089 -0.000001102 0.000002026 -0.000002511 0.000002835 0.000001340 0.000001526 0.000004164 0.000001494 -0.000004830 0.000003949 0.000001083 0.000003299 0.000002107 0.000002488 0.000001618 0.000007633 0.000001648 0.000003885 0.000004531 0.000000810 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Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4923,2.1675,.328;-3.6033,-.8707,.2579;-3.8249,1.2475,-.9481;-1.8301,2.1978,1.2983;-2.4703,-1.2899,.0685;-1.5986,-1.8198,1.1906;-1.8077,-1.284,-1.2961;-.2489,-1.0711,1.2278;-1.4136,-2.8874,1.0014;-2.1362,-1.7264,2.1388;-.4481,-.5553,-1.247;-1.6435,-2.3309,-1.5912;-2.4814,-.8249,-2.0253;.4709,-1.1112,-.1376;.3919,-1.5092,2.0015;-.4294,-.0286,1.5155;.0481,-.6404,-2.2206;-.6252,.5133,-1.0744;.6732,-2.1659,-.3735;1.7997,-.376,-.0977;2.9986,-1.0462,-.374;1.859,.9933,.2098;4.2236,-.3742,-.3449;2.9725,-2.1068,-.6152;3.0799,1.6682,.2407;.9428,1.5362,.4289;4.2686,.9868,-.037;5.1412,-.9153,-.5628;3.1034,2.7279,.4828;5.2196,1.5125,-.0127;-3.2299,2.1338,-.7568;-3.2394,2.9847,-1.4292; Carbene Fragmented 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 2 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 4 31 3 5 31 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.1751 1.3123 2.4475 1.2228 1.0845 1.5165 1.517 1.5439 1.0998 1.094 1.5433 1.1 1.0938 1.5441 1.096 1.0964 1.5442 1.0961 1.0968 1.0995 1.5192 1.401 1.4046 1.3975 1.0881 1.3953 1.0873 1.396 1.0873 1.398 1.0873 1.087 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 3 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 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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 A57 A58 4 4 1 1 31 31 2 2 -1 -2 180.0304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0951 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 5 3 3 2 2 32 2 2 2 7 7 7 2 2 2 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 3 5 5 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 31 6 7 1 32 1 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 -61.4036 133.7571 -44.3461 -11.8122 168.7751 179.4127 -124.8666 115.8211 -1.7798 53.3816 -65.9307 176.4684 125.474 -115.2717 2.0925 -52.7676 66.4867 -176.1491 -54.1792 -176.4036 66.997 64.4272 -57.7972 -174.3966 -175.8941 61.8814 -54.718 52.8113 175.1211 -68.5017 -65.5794 56.7304 173.1075 175.0127 -62.6775 53.6996 55.4389 -61.527 -179.8998 177.4212 60.4553 -57.9174 -65.389 177.645 59.2723 -54.6952 62.2618 -179.5948 -176.7688 -59.8118 58.3316 66.2344 -176.8085 -58.6651 119.7226 -60.6112 -116.189 63.4772 1.6549 -178.6789 179.7028 -0.2621 0.0277 -179.9371 -179.7402 0.3843 -0.0658 -179.9413 0.0134 179.9973 179.9782 -0.038 0.0629 -179.8889 179.9388 -0.0131 -0.0174 179.9491 179.9989 -0.0347 -0.0204 -179.9869 179.9313 -0.0352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00211 0.00273 0.00325 0.00385 0.00547 0.00838 0.00961 0.01453 0.01687 0.01753 0.01772 0.01786 0.02213 0.02429 0.02493 0.02567 0.02686 0.02800 0.02868 0.03300 0.03351 0.03834 0.04092 0.04140 0.04366 0.04490 0.05002 0.05056 0.05164 0.06015 0.06350 0.06854 0.07275 0.07641 0.07945 0.07964 0.08143 0.08342 0.09129 0.11041 0.11234 0.11789 0.12274 0.12468 0.12736 0.13172 0.14101 0.15723 0.17302 0.18266 0.19164 0.19217 0.19416 0.20084 0.21037 0.21623 0.24123 0.24423 0.25427 0.27031 0.28028 0.29438 0.29557 0.31433 0.32919 0.33006 0.33053 0.33155 0.33365 0.34028 0.34068 0.34395 0.34480 0.35611 0.35883 0.35931 0.35951 0.36144 0.36309 0.37111 0.41710 0.42112 0.42323 0.47002 0.47109 0.50918 0.64221 0.84540 1.02064 Angle between quadratic step and forces= 56.92 degrees. 1 2 0.00054842 0.00000020 0.00000012 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 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 2.22053 2.47987 4.62510 2.31083 2.04947 2.86580 2.86676 2.91754 2.07841 2.06730 2.91646 2.07866 2.06700 2.91790 2.07112 2.07198 2.91808 2.07133 2.07269 2.07774 2.87080 2.64756 2.65433 2.64093 2.05616 2.63681 2.05471 2.63813 2.05466 2.64183 2.05464 2.05405 2.04943 1.87993 2.17819 2.13859 2.14445 1.99972 1.92928 1.88448 1.90603 1.90479 1.94693 1.89089 1.93689 1.87839 1.90948 1.90340 1.94511 1.88872 1.95373 1.91166 1.90027 1.91904 1.91077 1.86621 1.95753 1.91121 1.89951 1.91845 1.91113 1.86354 1.92674 1.87597 1.95193 1.87622 1.94465 1.88490 2.10805 2.11123 2.06389 2.11296 2.08232 2.08790 2.10981 2.08897 2.08440 2.09619 2.09010 2.09690 2.09880 2.08892 2.09546 2.08472 2.09976 2.09870 2.06598 2.09128 2.12588 3.14212 3.14325 -1.07170 2.33450 -0.77399 -0.20616 2.94568 3.13134 -2.17933 2.02146 -0.03106 0.93169 -1.15071 3.07995 2.18994 -2.01187 0.03652 -0.92097 1.16041 -3.07438 -0.94560 -3.07882 1.16932 1.12447 -1.00875 -3.04379 -3.06993 1.08004 -0.95501 0.92173 3.05644 -1.19558 -1.14458 0.99013 3.02130 3.05455 -1.09393 0.93724 0.96759 -1.07385 -3.13984 3.09658 1.05514 -1.01085 -1.14125 3.10049 1.03450 -0.95461 1.08667 -3.13452 -3.08520 -1.04391 1.01808 1.15601 -3.08589 -1.02390 2.08955 -1.05787 -2.02788 1.10789 0.02888 -3.11854 3.13641 -0.00457 0.00048 -3.14050 -3.13706 0.00671 -0.00115 -3.14057 0.00023 3.14154 3.14121 -0.00066 0.00110 -3.13965 3.14052 -0.00023 -0.00030 3.14070 3.14157 -0.00061 -0.00036 -3.14136 3.14039 -0.00061 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 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00008 -0.00053 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00046 -0.00037 -0.00035 0.00031 0.00031 0.00000 0.00006 0.00005 0.00004 0.00004 0.00003 0.00002 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 0.00004 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00008 -0.00010 -0.00010 -0.00007 -0.00010 -0.00010 -0.00008 -0.00011 -0.00010 0.00007 0.00010 0.00010 0.00009 0.00011 0.00012 0.00008 0.00011 0.00011 -0.00011 -0.00010 -0.00010 -0.00009 -0.00010 -0.00009 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00050 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00008 -0.00053 0.00001 -0.00001 -0.00000 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0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 2.22053 2.47987 4.62560 2.31083 2.04946 2.86580 2.86676 2.91754 2.07841 2.06730 2.91646 2.07866 2.06701 2.91790 2.07112 2.07198 2.91809 2.07133 2.07268 2.07773 2.87080 2.64755 2.65433 2.64094 2.05615 2.63681 2.05472 2.63813 2.05466 2.64183 2.05464 2.05405 2.04943 1.88001 2.17766 2.13860 2.14444 1.99972 1.92926 1.88449 1.90603 1.90480 1.94692 1.89090 1.93688 1.87839 1.90947 1.90340 1.94512 1.88872 1.95375 1.91166 1.90025 1.91903 1.91077 1.86620 1.95753 1.91120 1.89951 1.91843 1.91113 1.86355 1.92678 1.87597 1.95190 1.87622 1.94462 1.88491 2.10807 2.11121 2.06389 2.11295 2.08232 2.08791 2.10981 2.08896 2.08442 2.09619 2.09010 2.09690 2.09880 2.08892 2.09546 2.08473 2.09976 2.09869 2.06601 2.09127 2.12586 3.14217 3.14327 -1.07216 2.33413 -0.77434 -0.20585 2.94599 3.13134 -2.17927 2.02151 -0.03102 0.93173 -1.15068 3.07998 2.18985 -2.01195 0.03644 -0.92103 1.16035 -3.07444 -0.94557 -3.07879 1.16937 1.12451 -1.00870 -3.04374 -3.06988 1.08009 -0.95495 0.92172 3.05641 -1.19560 -1.14459 0.99010 3.02128 3.05453 -1.09397 0.93721 0.96751 -1.07395 -3.13995 3.09651 1.05505 -1.01095 -1.14133 3.10038 1.03439 -0.95454 1.08677 -3.13442 -3.08511 -1.04380 1.01819 1.15609 -3.08579 -1.02379 2.08944 -1.05796 -2.02798 1.10780 0.02878 -3.11862 3.13640 -0.00457 0.00047 -3.14050 -3.13704 0.00674 -0.00111 -3.14053 0.00023 3.14154 3.14120 -0.00067 0.00107 -3.13967 3.14049 -0.00025 -0.00029 3.14072 3.14158 -0.00059 -0.00035 -3.14136 3.14039 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002383 0.000548 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.238541e-08 6-31G(d) (6D, 7F) 272 A 272 A 272 512 272 58 58 1043.9914304477 32 32 32 1.00e+00 60 F 0.000000 3.235791 0.000000 2.061774 2.447496 0.000000 1.175056 3.693562 3.150952 0.000000 3.467241 1.222839 3.050680 3.753145 0.000000 4.176340 2.406184 4.351873 4.025707 1.516517 0.000000 3.875549 2.410439 3.255560 4.342156 1.517025 2.552405 0.000000 4.041141 3.497547 4.785152 3.631857 2.515225 1.543894 2.974114 0.000000 5.212395 3.068329 5.168343 5.110799 2.130451 1.099849 2.829259 2.169467 0.000000 4.309116 2.534236 4.607001 4.024859 2.142006 1.093970 3.478840 2.195718 1.778661 0.000000 3.751372 3.509904 3.839463 3.995905 2.521786 2.977366 1.543323 2.535839 3.380260 3.960399 0.000000 4.963841 3.064635 4.239874 5.375182 2.126441 2.828707 1.099979 3.388034 2.661571 3.810602 2.168035 0.000000 3.806970 2.544360 2.694423 4.539485 2.144855 3.480151 1.093811 3.953155 3.815102 4.274520 2.193792 1.777242 0.000000 4.443815 4.100462 4.967306 4.278512 2.953850 2.559158 2.562041 1.544087 2.829048 3.515348 1.544184 2.841033 3.515926 0.000000 4.963600 4.405641 5.837860 4.378742 3.460745 2.171664 3.970289 1.095989 2.481804 2.541157 3.488318 4.210160 4.993935 2.177244 0.000000 3.238548 3.516307 4.384818 2.639232 2.801774 2.163604 3.373574 1.096446 3.066869 2.486845 2.812312 4.052928 4.169184 2.171520 1.761560 0.000000 4.564407 4.419178 4.492608 4.895447 3.464730 3.967263 2.170914 3.487880 4.191267 4.995500 1.096102 2.472990 2.543785 2.176979 4.324234 3.815862 0.000000 2.861652 3.543950 3.285208 3.149369 2.821724 3.394313 2.162816 2.819954 4.061422 4.198100 1.096819 3.064904 2.478004 2.172148 3.819196 2.653203 1.760207 0.000000 5.412105 4.512763 5.675724 5.301198 3.293095 2.779846 2.789926 2.147850 2.601127 3.794454 2.148123 2.622456 3.805041 1.099490 2.480141 3.058157 2.475749 3.058629 0.000000 5.007135 5.437271 5.915603 4.663461 4.369881 3.910637 3.908194 2.537154 4.223814 4.724106 2.530967 4.231814 4.716483 1.519165 2.769983 2.773453 2.764888 2.761336 2.132808 0.000000 6.400789 6.634420 7.221498 6.052716 5.492191 4.917408 4.899722 3.621172 4.974871 5.757015 3.589312 4.968070 5.727701 2.539541 3.556986 4.044368 3.504268 4.006829 2.580926 1.401026 0.000000 4.508474 5.771836 5.806184 4.030485 4.896537 4.564105 4.571506 3.121166 5.137749 5.203848 3.137394 5.153815 5.209694 2.544905 3.409594 2.825968 3.443128 2.837423 3.424444 1.404611 2.408076 0.000000 7.212213 7.865813 8.232342 6.779526 6.768907 6.192438 6.173251 4.791983 6.317214 6.960262 4.761484 6.309158 6.927068 3.830007 4.634246 5.023095 4.585143 4.983067 3.976978 2.436497 1.397522 2.787298 0.000000 7.001665 6.747724 7.587232 6.727220 5.546074 4.923265 4.898019 3.853215 4.739276 5.816228 3.808821 4.723395 5.777263 2.734449 3.723433 4.520202 3.644072 4.474312 2.312699 2.153881 1.088070 3.395772 2.154168 0.000000 5.595172 7.149256 7.018978 5.050416 6.291642 5.912457 5.913186 4.422586 6.443866 6.506473 4.427640 6.454410 6.502196 3.830791 4.519033 4.101156 4.536434 4.097704 4.568298 2.435547 2.784240 1.395339 2.412921 3.872300 0.000000 3.494050 5.146843 4.970951 2.980295 4.445935 4.278106 4.300573 2.976011 5.044673 4.800936 3.019581 5.071972 4.829458 2.748212 3.471483 2.347812 3.543780 2.401069 3.797663 2.160565 3.397008 1.087304 3.874558 4.299038 2.149425 0.000000 6.872866 8.093451 8.148726 6.359471 7.113844 6.618752 6.607766 5.122741 6.955165 7.288139 5.107759 6.955242 7.266209 4.339787 5.041229 5.050975 5.022729 5.024895 4.793624 2.820634 2.420546 2.422171 1.396038 3.403569 1.397996 3.402903 0.000000 8.280490 8.783047 9.231237 7.858290 7.646803 7.022644 6.997162 5.681903 7.021481 7.804954 5.642530 7.006713 7.762158 4.693664 5.429926 6.011422 5.363100 5.962715 4.643543 3.416531 2.154860 3.874549 1.087278 2.475020 3.401266 4.961824 2.157671 0.000000 5.625785 7.614518 7.227736 5.028437 6.883362 6.579653 6.586265 5.121093 7.225205 7.073686 5.136617 7.240611 7.078372 4.696134 5.254690 4.598417 5.290435 4.607820 5.530646 3.416204 3.871486 2.152166 3.400400 4.959553 1.087270 2.468026 2.158556 4.303291 0.000000 7.747120 9.143143 9.096568 7.203191 8.185037 7.683787 7.671404 6.174051 8.024145 8.320332 6.158121 8.022858 8.295774 5.426744 6.041074 6.051597 6.021131 6.023922 5.859208 3.907591 3.407362 3.407727 2.159148 4.302565 2.160263 4.299601 1.086957 2.490555 2.490162 0.000000 1.312288 3.193167 1.084531 2.487343 3.602809 4.699489 3.741078 4.805895 5.621649 4.947936 3.900016 4.811135 3.305103 4.960872 5.830750 4.205007 4.537100 3.084084 5.819723 5.659569 7.003836 5.304010 7.874973 7.514883 6.405149 4.378915 7.619815 8.911248 6.480804 8.504968 0.000000 2.076966 4.224070 1.895285 3.169299 4.594209 5.713061 4.504385 5.696660 6.612295 6.011816 4.511722 5.552354 3.929742 5.675488 6.719456 5.064268 4.957395 3.614898 6.553725 6.201552 7.501591 5.713637 8.255544 8.073012 6.667482 4.800162 7.893006 9.284090 6.629705 8.702210 1.084513 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4472,2.2137,-.0786;3.5999,-.8071,-.2059;3.7618,1.2181,1.1589;1.8082,2.3078,-1.0602;2.4688,-1.2534,-.0766;1.6321,-1.7093,-1.2564;1.7734,-1.3575,1.2677;.2731,-.9769,-1.2719;1.458,-2.7902,-1.1515;2.191,-1.5388,-2.1812;.4051,-.6442,1.2386;1.6173,-2.4254,1.4801;2.4227,-.9454,2.0455;-.4788,-1.1276,.0683;-.3426,-1.3642,-2.0917;.4454,.0864,-1.4769;-.1132,-.8078,2.1904;.5709,.4364,1.1501;-.6716,-2.1993,.2203;-1.8167,-.4081,.0497;-3.0122,-1.112,.2453;-1.8883,.9794,-.1569;-4.2457,-.4552,.2354;-2.9766,-2.1873,.4079;-3.1177,1.6393,-.1684;-.975,1.5486,-.3122;-4.3028,.9242,.0282;-5.1603,-1.0225,.3895;-3.1506,2.7137,-.3318;-5.2604,1.4383,.019;3.1589,2.1087,1.0189;3.1399,2.9072,1.7525; 0.8700625 0.3156465 0.2655965 1 -693.593849941 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) 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=706935181. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 1.67D+02 5.77D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 3.01D+01 1.12D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 2.41D-01 6.00D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 8.19D-04 3.71D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 8.99D-07 1.01D-04. 71 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 7.05D-10 2.08D-06. 5 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 4.93D-13 9.02D-08. 2 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 4.03D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 558 with 99 vectors. Isotropic polarizability for W= 0.000000 179.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1878.400S 2026-05-20T00:25:57.000 -19.21093 -19.13569 -10.30732 -10.26877 -10.18985 -10.18915 -10.18416 -10.18415 -10.18406 -10.18272 -10.18270 -10.18230 -10.18209 -10.18204 -10.18177 -10.18135 -1.10641 -1.03207 -0.85355 -0.82258 -0.76625 -0.75724 -0.74605 -0.73702 -0.69875 -0.61936 -0.60836 -0.59475 -0.56215 -0.53091 -0.52385 -0.50694 -0.47630 -0.47618 -0.46301 -0.45311 -0.45261 -0.44196 -0.43904 -0.43162 -0.41836 -0.41472 -0.40961 -0.39659 -0.39029 -0.38224 -0.36636 -0.36059 -0.34716 -0.34681 -0.33627 -0.32145 -0.31703 -0.30725 -0.24585 -0.23811 -0.23692 -0.23361 -0.02802 -0.01268 0.00225 0.00481 0.06825 0.09347 0.10491 0.10874 0.13664 0.14321 0.14487 0.15191 0.15541 0.16594 0.17364 0.18251 0.18588 0.18956 0.19813 0.19933 0.20684 0.21820 0.23352 0.24070 0.24656 0.25425 0.25965 0.28101 0.29187 0.31234 0.32258 0.32576 0.34099 0.34889 0.35930 0.38148 0.47185 0.48804 0.51107 0.52404 0.53094 0.53888 0.54638 0.55059 0.55930 0.56768 0.57340 0.57601 0.58771 0.60164 0.60642 0.61197 0.61297 0.61815 0.62333 0.62901 0.63857 0.65636 0.66071 0.66511 0.67927 0.68526 0.70898 0.72045 0.73240 0.74469 0.75334 0.77483 0.78852 0.80904 0.81585 0.83587 0.83726 0.84278 0.85242 0.85660 0.86165 0.87245 0.87579 0.88024 0.88770 0.90559 0.91160 0.91588 0.92251 0.94084 0.94635 0.96048 0.96509 0.97483 0.98315 0.99162 1.00644 1.01558 1.02738 1.07659 1.09915 1.11157 1.12378 1.12949 1.14511 1.16940 1.17365 1.19615 1.20280 1.22141 1.25829 1.27624 1.35374 1.35985 1.37166 1.40308 1.43180 1.44007 1.44342 1.45914 1.46849 1.48612 1.49140 1.50960 1.51530 1.52140 1.52407 1.52807 1.61651 1.64062 1.68171 1.69023 1.69756 1.73336 1.73729 1.75989 1.76983 1.79117 1.81296 1.82312 1.83603 1.84136 1.88070 1.88273 1.90283 1.93234 1.94368 1.95407 1.96654 1.97309 1.98585 1.98991 1.99814 2.02946 2.04334 2.04514 2.04926 2.06354 2.08264 2.11138 2.14739 2.14883 2.15294 2.17463 2.19009 2.20464 2.22229 2.22735 2.27098 2.30319 2.31228 2.31567 2.31943 2.35465 2.36415 2.42222 2.44199 2.44937 2.48682 2.49317 2.54253 2.58778 2.61136 2.63648 2.65631 2.67788 2.68376 2.72576 2.74700 2.75533 2.76980 2.78394 2.81879 2.85878 2.92709 2.93941 2.96161 2.99730 3.01493 3.08126 3.18177 3.41389 4.02912 4.09621 4.12347 4.12978 4.14654 4.18164 4.24956 4.29799 4.30144 4.33997 4.41007 4.56870 4.57745 4.63542 4.70171 4.72484 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 O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.492986 -0.488813 0.234208 -0.409953 0.459062 -0.344374 -0.347854 -0.290898 0.170645 0.162871 -0.283816 0.171684 0.162445 -0.175485 0.154965 0.164976 0.154133 0.157651 0.138382 0.171847 -0.216853 -0.205870 -0.150540 0.144010 -0.155332 0.151222 -0.153301 0.148901 0.149798 0.148504 -0.537808 0.222606 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.492986 -0.488813 -0.409953 0.459062 -0.010858 -0.013726 0.029044 0.027968 -0.037103 0.171847 -0.072843 -0.054647 -0.001638 -0.005535 -0.004797 -0.080994 -0.00000 222.572 -5.232 180.923 8.776 -6.637 135.134 257.215 0.295 219.951 16.307 -14.334 170.005 -4.4094 -0.0006 -0.0001 0.0005 3.5326 16.3530 24.2635 35.2372 42.2510 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 24.1997 35.0164 42.1208 58.9118 73.6192 88.6402 106.7588 133.7480 154.3584 199.4013 233.3091 255.6678 294.9217 306.3450 421.1186 428.9849 434.7809 439.7654 485.1083 500.7455 539.7433 551.6497 611.7653 616.9297 633.7204 706.4767 720.1599 762.1567 776.8554 782.2650 839.0506 869.0762 888.2408 926.2203 936.0392 965.1107 980.4731 995.7441 998.1984 1003.6870 1015.5516 1024.8050 1060.6950 1075.6048 1103.6654 1129.2032 1134.9232 1173.3414 1189.2277 1192.0016 1218.8478 1225.2183 1230.6346 1279.0679 1291.0087 1313.3883 1330.1442 1363.5226 1366.9825 1367.6654 1376.6586 1397.1902 1408.1910 1421.8495 1484.1377 1493.2815 1499.2656 1514.7320 1525.4919 1544.2902 1639.1322 1661.2129 1789.2864 2202.6487 3020.8634 3031.8988 3038.9380 3056.5162 3060.6520 3098.5094 3103.7224 3118.6756 3120.3301 3174.1852 3180.3843 3188.0507 3189.2419 3196.9180 3208.0050 3287.5730 8.5702 4.5272 4.0312 5.7860 4.2666 8.4376 3.4965 4.7694 3.9829 2.0093 1.0990 4.6636 3.6638 2.8984 2.9906 3.5238 2.2668 2.0327 2.3414 3.6623 9.7024 3.1609 1.2308 4.7885 6.3985 3.9341 1.8274 3.2606 1.8934 1.5130 2.3466 1.2441 3.0685 1.5113 1.3601 2.0389 1.3569 1.9422 2.2503 1.2673 6.0275 2.1568 2.1730 1.7390 1.8359 1.6277 1.9542 2.4321 2.0200 1.0948 1.1723 1.5363 1.7095 1.5104 1.4419 2.0515 1.3410 1.3516 1.7137 1.9629 1.3308 1.3777 1.5340 1.4570 1.1062 1.1268 2.0050 1.0887 1.1018 2.1384 5.3440 5.5080 10.5834 11.9080 1.0836 1.0669 1.0672 1.0594 1.0602 1.1043 1.1038 1.0974 1.0982 1.0869 1.0867 1.0544 1.0903 1.0943 1.0981 1.1194 0.0030 0.0033 0.0042 0.0118 0.0136 0.0391 0.0235 0.0503 0.0559 0.0471 0.0352 0.1796 0.1878 0.1603 0.3125 0.3821 0.2525 0.2316 0.3246 0.5411 1.6653 0.5667 0.2714 1.0738 1.5140 1.1569 0.5584 1.1159 0.6732 0.5455 0.9733 0.5536 1.4264 0.7639 0.7021 1.1189 0.7685 1.1346 1.3211 0.7522 3.6626 1.3346 1.4404 1.1854 1.3175 1.2228 1.4831 1.9728 1.6832 0.9165 1.0261 1.3588 1.5254 1.4559 1.4159 2.0850 1.3979 1.4806 1.8867 2.1633 1.4860 1.5846 1.7922 1.7354 1.4356 1.4804 2.6554 1.4718 1.5106 3.0047 8.4595 8.9556 19.9635 34.0393 5.8263 5.7784 5.8067 5.8312 5.8516 6.2465 6.2647 6.2888 6.2998 6.4521 6.4762 6.3143 6.5339 6.5895 6.6585 7.1280 0.6525 0.5833 0.1695 1.4761 1.8736 2.2145 0.5936 8.6599 3.5690 2.9994 1.1630 0.9639 1.5670 0.1473 0.0113 2.0402 1.4475 3.2442 0.6334 20.9388 69.6216 2.5382 136.2416 6.7817 0.3271 2.0254 34.7157 4.3177 40.8266 7.9490 8.3691 0.0241 1.2907 9.7152 0.8500 6.4731 0.1920 18.2998 12.6907 0.0868 0.6003 3.4781 5.3546 4.5832 5.5973 1.6833 0.7358 24.6700 55.2762 0.1704 0.8530 6.0848 7.7013 12.3658 1.3254 4.6093 1.7451 0.5820 14.9858 10.8461 4.6347 3.3545 36.5451 1.4781 11.5194 14.2106 4.4583 6.2460 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