Gaussian 16 GINC-IRENE5498 PENASFRA h_benzopiperidine_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 156.93539999999996 1 1 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.4/rA:30nHC3C3C3C3HC3HHBC3N4CCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s12;/rC:4.6413,-.5574,.3374;3.5645,-.4504,.2572;3.021,.7432,-.2038;2.74,-1.5136,.618;1.6376,.9355,-.326;3.6818,1.5587,-.4799;1.3628,-1.3732,.5082;3.1634,-2.4432,.98;.7065,-2.1911,.7868;.9253,2.3084,-.8094;.8645,-.1665,.0406;-.5898,.0462,-.0805;-1.3135,-.9968,-.8678;-1.2406,.322,1.2398;-2.7586,-.5765,-1.0922;-.7679,-1.1176,-1.8037;-1.2567,-1.9324,-.3073;-2.6863,.7474,1.0389;-.6454,1.101,1.7155;-1.1624,-.5955,1.8286;-3.4664,-.2899,.2319;-3.2646,-1.3713,-1.6447;-2.7777,.3161,-1.7276;-3.1377,.9025,2.0212;-2.703,1.7144,.5238;-4.4826,.0636,.0458;-3.5503,-1.2178,.8101;1.7139,3.0737,-1.3277;.3751,2.836,.1575;-.6252,.9316,-.6331; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_benzopiperidine_prot.log nprocshared=128 mem=30GB chk=h_benzopiperidine_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_benzopiperidine_prot 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 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 12 13 14 30 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0851 1.3903 1.393 1.402 1.0853 1.3887 1.0837 1.6205 1.3951 1.0849 1.3868 1.215 1.2313 1.4748 1.4938 1.4977 1.0442 1.5216 1.0901 1.0921 1.5203 1.0896 1.093 1.5285 1.0922 1.0958 1.5283 1.0922 1.0958 1.0919 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 28 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 29 7 12 12 13 14 30 14 30 30 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 119.8132 119.5386 120.6482 122.1675 119.4317 118.4009 119.3026 120.6644 120.0329 125.161 114.557 120.2646 120.2265 118.0931 121.6802 112.062 108.9762 110.7983 125.2282 114.2649 120.4969 114.8582 112.5002 101.4893 112.4992 107.2601 107.1924 110.1832 106.6995 107.6034 112.2903 111.2111 108.6428 110.3763 106.2104 106.8118 112.1556 111.9656 109.0231 111.3315 108.2742 109.0908 111.1062 109.9716 106.9387 111.4255 108.2942 108.8787 111.1185 110.0617 106.924 110.3824 110.1219 109.4886 110.1995 109.5715 107.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 30 30 30 11 11 11 13 13 13 30 30 30 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 28 29 7 12 7 12 5 12 5 12 13 14 30 13 14 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 27 -179.9513 0.0064 0.063 -179.9793 -179.7374 0.1855 0.2483 -179.8287 177.9703 -0.5054 -1.9877 179.5366 -179.8928 -0.08 0.1837 179.9966 14.5982 -108.3933 -167.0071 70.0015 0.7018 179.5538 -177.8554 0.9966 -0.4247 -179.2101 179.3853 0.5999 127.9565 -101.6225 12.6245 -53.1318 77.2892 -168.4638 -172.0492 -49.8958 66.5484 57.5293 179.6827 -63.8731 -60.0976 62.0559 178.5001 171.1224 49.3239 -66.9359 -57.267 -179.0656 64.6747 60.3999 -61.3987 -177.6584 -56.0247 -178.4412 65.5207 -174.8124 62.771 -53.2671 63.2035 -59.213 -175.2511 55.3717 177.8772 -66.2048 173.5867 -63.9078 52.0102 -63.4766 59.029 174.947 54.9179 176.817 -65.7835 175.6864 -62.4145 54.985 -66.1133 55.7858 173.1853 -54.6016 -176.4549 66.0502 -175.4682 62.6785 -54.8164 66.2851 -55.5682 -173.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00597 0.00639 0.00721 0.00820 0.01403 0.01765 0.01850 0.01898 0.02068 0.02160 0.02193 0.02217 0.02241 0.02289 0.02427 0.03736 0.03939 0.04203 0.04368 0.04847 0.04871 0.04955 0.05335 0.05443 0.05630 0.05706 0.06225 0.06684 0.07705 0.07988 0.08007 0.08182 0.08212 0.08232 0.08622 0.11852 0.12044 0.12668 0.14166 0.15766 0.15951 0.16001 0.16008 0.16082 0.16149 0.17818 0.21360 0.21853 0.22468 0.22744 0.23520 0.24371 0.24626 0.25811 0.28424 0.28577 0.28756 0.30359 0.31286 0.32198 0.34019 0.34061 0.34169 0.34186 0.34550 0.34565 0.34587 0.34612 0.34809 0.34823 0.35356 0.35382 0.35417 0.35579 0.35862 0.36372 0.40603 0.43220 0.44765 0.46740 0.47582 0.47855 0.53253 -5.54514478e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D83 D84 D85 D86 D87 D88 2.04647 2.62213 2.62339 2.65640 2.04841 2.63165 2.04711 2.91800 2.65554 2.04694 2.60903 2.24573 2.27041 2.78335 2.85342 2.85484 1.93850 2.87173 2.06012 2.06085 2.87197 2.05906 2.06291 2.88699 2.06249 2.07066 2.88693 2.06284 2.07217 2.06146 2.07030 2.09841 2.09632 2.08846 2.12591 2.08849 2.06879 2.10290 2.09877 2.08151 2.07880 2.03037 2.17399 2.08808 2.07296 2.12214 2.08970 2.13478 2.05870 2.14577 2.06402 2.07340 1.97744 1.97463 1.83620 1.95194 1.85727 1.85374 1.92166 1.86308 1.86301 1.96609 1.94812 1.89709 1.91976 1.86133 1.86378 1.96553 1.94874 1.89991 1.94738 1.88073 1.90865 1.93969 1.92334 1.86149 1.94407 1.88110 1.91000 1.94046 1.92466 1.86113 1.92853 1.92008 1.91375 1.92080 1.91201 1.86769 3.14123 -0.00078 -0.00095 3.14021 -3.14042 0.00106 0.00177 -3.13994 3.13197 -0.00182 -0.00920 3.14019 3.13993 0.00029 -0.00155 -3.14119 0.00382 -3.13310 3.13693 0.00001 0.00400 -3.13945 -3.12932 0.01042 -0.00329 3.14017 3.14029 0.00056 2.05893 -1.97903 0.03711 -1.08445 1.16078 -3.10626 -3.02156 -0.88227 1.14420 1.00479 -3.13911 -1.11264 -1.01226 1.12703 -3.12969 3.01480 0.87841 -1.15083 -1.01007 3.13673 1.10749 1.00914 -1.12725 3.12669 -0.97504 -3.10893 1.15730 -3.05242 1.09688 -0.92008 1.09076 -1.04313 -3.06008 0.98462 3.11764 -1.14811 3.05814 -1.09203 0.92541 -1.08129 1.05173 3.06916 0.95889 3.08328 -1.15038 3.05851 -1.10028 0.94924 -1.16498 0.95942 3.00894 -0.96339 -3.08736 1.14691 -3.06176 1.09746 -0.95146 1.16085 -0.96312 -3.01203 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -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 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-0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00010 -0.00000 0.00011 0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00005 0.00008 0.00016 0.00002 0.00006 -0.00009 -0.00005 -0.00004 -0.00007 0.00001 -0.00002 0.00003 0.00010 0.00006 0.00007 0.00014 0.00009 0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00007 0.00012 0.00011 0.00011 0.00015 0.00015 0.00010 0.00015 0.00014 -0.00003 -0.00005 -0.00006 -0.00005 -0.00007 -0.00009 -0.00003 -0.00005 -0.00007 -0.00007 -0.00004 -0.00005 -0.00014 -0.00011 -0.00012 -0.00010 -0.00007 -0.00008 0.00005 0.00001 0.00001 0.00006 0.00002 0.00002 0.00009 0.00005 0.00005 -0.00004 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 2.04647 2.62212 2.62340 2.65641 2.04841 2.63165 2.04711 2.91799 2.65553 2.04694 2.60903 2.24573 2.27040 2.78337 2.85339 2.85485 1.93850 2.87173 2.06012 2.06085 2.87196 2.05906 2.06290 2.88698 2.06249 2.07066 2.88693 2.06284 2.07217 2.06147 2.07030 2.09840 2.09632 2.08846 2.12590 2.08849 2.06879 2.10290 2.09877 2.08151 2.07881 2.03037 2.17398 2.08808 2.07295 2.12215 2.08962 2.13478 2.05878 2.14577 2.06399 2.07342 1.97742 1.97465 1.83618 1.95198 1.85727 1.85370 1.92168 1.86309 1.86301 1.96609 1.94810 1.89708 1.91975 1.86128 1.86379 1.96551 1.94877 1.89993 1.94735 1.88075 1.90865 1.93972 1.92333 1.86150 1.94410 1.88110 1.90998 1.94046 1.92465 1.86113 1.92852 1.92009 1.91375 1.92077 1.91206 1.86768 3.14122 -0.00080 -0.00096 3.14020 -3.14042 0.00107 0.00176 -3.13994 3.13207 -0.00182 -0.00909 3.14020 3.13991 0.00032 -0.00158 -3.14117 0.00379 -3.13305 3.13701 0.00017 0.00402 -3.13939 -3.12941 0.01036 -0.00333 3.14009 3.14030 0.00054 2.05896 -1.97893 0.03717 -1.08438 1.16092 -3.10617 -3.02153 -0.88224 1.14423 1.00475 -3.13914 -1.11267 -1.01227 1.12703 -3.12969 3.01487 0.87853 -1.15071 -1.00996 3.13688 1.10764 1.00924 -1.12710 3.12684 -0.97506 -3.10897 1.15724 -3.05247 1.09680 -0.92017 1.09073 -1.04318 -3.06015 0.98456 3.11760 -1.14816 3.05800 -1.09214 0.92528 -1.08139 1.05165 3.06908 0.95894 3.08329 -1.15037 3.05857 -1.10026 0.94927 -1.16489 0.95947 3.00899 -0.96343 -3.08738 1.14689 -3.06182 1.09741 -0.95150 1.16080 -0.96315 -3.01207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000471 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.107471e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 12 13 14 30 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0829 1.3876 1.3882 1.4057 1.084 1.3926 1.0833 1.5441 1.4053 1.0832 1.3806 1.1884 1.2014 1.4729 1.51 1.5107 1.0258 1.5197 1.0902 1.0906 1.5198 1.0896 1.0916 1.5277 1.0914 1.0957 1.5277 1.0916 1.0965 1.0909 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 28 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 29 7 12 12 13 14 30 14 30 30 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.2299 120.1101 119.66 121.8056 119.6615 118.533 120.4875 120.2506 119.262 119.1065 116.3314 124.5604 119.6384 118.7717 121.5898 119.731 122.3136 117.9548 122.9435 118.2595 118.797 113.2991 113.1377 105.2065 111.8377 106.4138 106.2113 110.1032 106.7466 106.7428 112.6489 111.6191 108.6951 109.9941 106.6463 106.7868 112.6165 111.6546 108.857 111.5767 107.7581 109.3578 111.1361 110.1995 106.6554 111.387 107.7792 109.4349 111.1801 110.2751 106.6349 110.4969 110.0123 109.6499 110.0536 109.5504 107.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 30 30 30 11 11 11 13 13 13 30 30 30 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 28 29 7 12 7 12 5 12 5 12 13 14 30 13 14 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 179.9795 -0.0448 -0.0547 179.921 -179.9326 0.0608 0.1015 -179.9051 179.4488 -0.1044 -0.5272 179.9197 179.9046 0.0164 -0.0889 -179.9771 0.219 -179.5134 179.7327 0.0003 0.2292 -179.8772 -179.2968 0.5968 -0.1886 179.9183 179.9254 0.0324 117.9677 -113.39 2.1263 -62.1342 66.5081 -177.9756 -173.1225 -50.5504 65.5577 57.57 -179.8578 -63.7497 -57.9984 64.5738 -179.3181 172.7356 50.3295 -65.9376 -57.8725 179.7213 63.4543 57.8194 -64.5868 179.1462 -55.8655 -178.1284 66.3086 -174.8908 62.8463 -52.7167 62.496 -59.7669 -175.3299 56.4147 178.6275 -65.7819 175.2185 -62.5688 53.0219 -61.9533 60.2594 175.8501 54.9402 176.659 -65.9118 175.2397 -63.0416 54.3876 -66.7482 54.9706 172.3998 -55.1983 -176.8927 65.713 -175.4259 62.8797 -54.5146 66.5119 -55.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.4/rA:30nHC3C3C3C3HC3HHBC3N4CCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s12;/rC:4.6413,-.5574,.3374;3.5645,-.4504,.2572;3.021,.7432,-.2038;2.74,-1.5136,.618;1.6376,.9354,-.326;3.6818,1.5587,-.4799;1.3628,-1.3732,.5083;3.1634,-2.4432,.98;.7065,-2.1911,.7868;.9253,2.3084,-.8094;.8645,-.1665,.0406;-.5898,.0462,-.0805;-1.3135,-.9968,-.8678;-1.2406,.322,1.2398;-2.7586,-.5765,-1.0922;-.7679,-1.1176,-1.8037;-1.2567,-1.9324,-.3073;-2.6863,.7474,1.0388;-.6454,1.101,1.7155;-1.1624,-.5955,1.8286;-3.4664,-.2899,.2319;-3.2646,-1.3712,-1.6447;-2.7777,.3161,-1.7276;-3.1377,.9025,2.0212;-2.703,1.7144,.5238;-4.4826,.0636,.0458;-3.5503,-1.2178,.8101;1.7139,3.0737,-1.3277;.3751,2.836,.1575;-.6252,.9316,-.6331; 0.000000 1.085070 0.000000 2.147141 1.390264 0.000000 2.146636 1.392961 2.418177 0.000000 3.419205 2.444116 1.401960 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0.00657 0.00154 0.26241 0.57927 0.14022 -0.04690 0.00970 0.00381 0.00101 0.26340 0.37531 0.09104 0.04502 0.00726 0.02264 0.01003 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 H C C C C H C H H B C N C C C H H C H H C H H H H H H H H H 0.253250 -0.397907 -0.116698 -0.385213 0.312576 0.295521 -0.069758 0.287510 0.233153 -0.251998 -0.132504 0.253646 -0.261720 -0.290595 -0.416306 0.273314 0.231530 -0.414595 0.266544 0.241894 -0.513674 0.254703 0.212781 0.254834 0.210781 0.255739 0.176493 0.000916 0.050479 0.185305 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.483768 -0.482664 -0.478592 -0.419863 -0.413670 -0.083587 -0.026683 -0.003727 0.004676 0.008302 1.374604 1.231436 1.290387 1.082992 1.195600 0.949564 1.286950 0.203273 0.214351 0.454505 5.064098355503D+02 -1.7479 -0.9995 0.7475 2.1478 -47.6335 -68.5675 -72.1555 -1.2254 0.4147 -1.8040 15.1520 -5.7820 -9.3700 -1.2254 0.4147 -1.8040 8.2971 -19.9992 -12.3502 0.1403 -10.5544 1.1549 -21.3678 -4.2548 2.3853 -11.8219 -2143.5145 -632.9597 -394.2042 -50.0653 24.1537 -39.8119 48.0115 -0.6435 61.3837 -492.3942 -489.8273 -169.0430 -0.7316 19.1839 -8.9282 0 -508.7839289 5.56E-9 4.418E-6 11.2651315,-4.2987487,-6.9663828,-0.9110669,0.3083382,-1.3412114 C01 [X(C11H17B1N1)] -0.723138 -0.3643107 0.1478905 0.000000395 0.000004498 0.000005211 0.000000207 0.000005704 0.000002427 0.000007377 0.000000896 0.000002420 0.000001861 0.000000260 0.000002840 -0.000002705 0.000005348 0.000010972 -0.000000305 0.000004036 0.000005973 0.000000544 -0.000000724 0.000004070 0.000000225 0.000003638 0.000003917 0.000000454 0.000001035 0.000002445 -0.000016405 -0.000002596 -0.000011016 0.000003839 -0.000000824 -0.000005565 -0.000005582 -0.000003625 0.000002718 0.000009300 0.000009054 0.000000374 -0.000005762 0.000001851 0.000005289 -0.000002888 -0.000006519 -0.000007886 0.000000747 -0.000002502 0.000000909 0.000003455 -0.000002498 0.000000621 0.000002319 -0.000006736 -0.000003979 -0.000001841 0.000002519 -0.000008934 -0.000002846 0.000002655 -0.000002874 0.000002782 -0.000004389 -0.000001403 0.000004210 -0.000001213 -0.000003466 0.000002573 -0.000002526 -0.000000235 -0.000003379 -0.000001051 -0.000004050 -0.000002041 0.000000170 -0.000003973 -0.000000545 -0.000002206 -0.000002878 -0.000000964 -0.000003227 -0.000005300 0.000006441 -0.000001320 0.000005785 -0.000002299 -0.000001308 0.000005224 0.000000834 0.000001598 0.000000364 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.4/rA:30nHC3C3C3C3HC3HHBC3N4CCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s12;/rC:4.6466,-.6416,.342;3.578,-.4802,.2719;3.0834,.7112,-.2392;2.6958,-1.4654,.6942;1.7032,.9554,-.3456;3.7723,1.4809,-.5678;1.3202,-1.2668,.6063;3.0714,-2.3985,1.0962;.6443,-2.0454,.9384;1.2213,2.3087,-.912;.8525,-.074,.0919;-.6023,.1359,-.003;-1.2899,-.8515,-.9151;-1.2789,.2212,1.345;-2.7497,-.4687,-1.0937;-.7372,-.8488,-1.8548;-1.1858,-1.833,-.4512;-2.7365,.6147,1.1708;-.7162,.947,1.9314;-1.1797,-.7613,1.8103;-3.4698,-.3581,.2491;-3.2163,-1.2231,-1.7296;-2.8123,.4814,-1.636;-3.1951,.6415,2.1611;-2.794,1.634,.7706;-4.4973,-.0254,.0954;-3.5199,-1.3448,.7226;2.0178,3.122,-1.2531;.0563,2.5814,-1.0202;-.7132,1.0583,-.438; Gaussian 16 GINC-IRENE5498 PENASFRA h_benzopiperidine_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.4/rA:30nHC3C3C3C3HC3HHBC3N4CCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s12;/rC:4.6466,-.6416,.342;3.578,-.4802,.2719;3.0834,.7112,-.2392;2.6958,-1.4654,.6942;1.7032,.9554,-.3456;3.7723,1.4809,-.5678;1.3202,-1.2668,.6063;3.0714,-2.3985,1.0962;.6443,-2.0454,.9384;1.2213,2.3087,-.912;.8525,-.074,.0919;-.6023,.1359,-.003;-1.2899,-.8515,-.9151;-1.2789,.2212,1.345;-2.7497,-.4687,-1.0937;-.7372,-.8488,-1.8548;-1.1858,-1.833,-.4512;-2.7365,.6147,1.1708;-.7162,.947,1.9314;-1.1797,-.7613,1.8103;-3.4698,-.3581,.2491;-3.2163,-1.2231,-1.7296;-2.8123,.4814,-1.636;-3.1951,.6415,2.1611;-2.794,1.634,.7706;-4.4973,-.0254,.0954;-3.5199,-1.3448,.7226;2.0178,3.122,-1.2531;.0563,2.5814,-1.0202;-.7132,1.0583,-.438; h_benzopiperidine_prot 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 R31 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 12 13 14 30 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0829 1.3876 1.3882 1.4057 1.084 1.3926 1.0833 1.5441 1.4053 1.0832 1.3806 1.1884 1.2014 1.4729 1.51 1.5107 1.0258 1.5197 1.0902 1.0906 1.5198 1.0896 1.0916 1.5277 1.0914 1.0957 1.5277 1.0916 1.0965 1.0909 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 28 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 29 7 12 12 13 14 30 14 30 30 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.2299 120.1101 119.66 121.8056 119.6615 118.533 120.4875 120.2506 119.262 119.1065 116.3314 124.5604 119.6384 118.7717 121.5898 119.731 122.3136 117.9548 122.9435 118.2595 118.797 113.2991 113.1377 105.2065 111.8377 106.4138 106.2113 110.1032 106.7466 106.7428 112.6489 111.6191 108.6951 109.9941 106.6463 106.7868 112.6165 111.6546 108.857 111.5767 107.7581 109.3578 111.1361 110.1995 106.6554 111.387 107.7792 109.4349 111.1801 110.2751 106.6349 110.4969 110.0123 109.6499 110.0536 109.5504 107.0108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 30 30 30 11 11 11 13 13 13 30 30 30 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 28 29 7 12 7 12 5 12 5 12 13 14 30 13 14 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 27 179.9795 -0.0448 -0.0547 179.921 -179.9326 0.0608 0.1015 -179.9051 179.4488 -0.1044 -0.5272 179.9197 179.9046 0.0164 -0.0889 -179.9771 0.219 -179.5134 179.7327 0.0003 0.2292 -179.8772 -179.2968 0.5968 -0.1886 179.9183 179.9254 0.0324 117.9677 -113.39 2.1263 -62.1342 66.5081 -177.9756 -173.1225 -50.5504 65.5577 57.57 -179.8578 -63.7497 -57.9984 64.5738 -179.3181 172.7356 50.3295 -65.9376 -57.8725 179.7213 63.4543 57.8194 -64.5868 179.1462 -55.8655 -178.1284 66.3086 -174.8908 62.8463 -52.7167 62.496 -59.7669 -175.3299 56.4147 178.6275 -65.7819 175.2185 -62.5688 53.0219 -61.9533 60.2594 175.8501 54.9402 176.659 -65.9118 175.2397 -63.0416 54.3876 -66.7482 54.9706 172.3998 -55.1983 -176.8927 65.713 -175.4259 62.8797 -54.5146 66.5119 -55.1825 -172.5768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00301 0.00454 0.00530 0.00613 0.00757 0.01240 0.01562 0.01715 0.01733 0.01824 0.02104 0.02319 0.02595 0.02807 0.02859 0.02910 0.03698 0.03805 0.03874 0.03912 0.04054 0.04070 0.04477 0.04868 0.05030 0.05197 0.05321 0.05543 0.06315 0.06602 0.06883 0.07084 0.07350 0.07891 0.08146 0.08333 0.08475 0.10372 0.11059 0.11285 0.11604 0.11856 0.12404 0.12547 0.14447 0.17351 0.18036 0.18861 0.19427 0.19762 0.19943 0.23143 0.23348 0.24818 0.24889 0.25189 0.25738 0.26415 0.27256 0.28500 0.28886 0.30530 0.32405 0.33397 0.33484 0.33687 0.34328 0.34442 0.34519 0.34545 0.34616 0.34872 0.35023 0.35564 0.36324 0.36441 0.36549 0.36664 0.41810 0.42761 0.46230 0.47470 0.51775 0.53314 Angle between quadratic step and forces= 68.91 degrees. 1 2 0.00010185 0.00000001 0.00000001 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 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 D83 D84 D85 D86 D87 D88 2.04647 2.62213 2.62339 2.65640 2.04841 2.63165 2.04711 2.91800 2.65554 2.04694 2.60903 2.24573 2.27041 2.78335 2.85342 2.85484 1.93850 2.87173 2.06012 2.06085 2.87197 2.05906 2.06291 2.88699 2.06249 2.07066 2.88693 2.06284 2.07217 2.06146 2.07030 2.09841 2.09632 2.08846 2.12591 2.08849 2.06879 2.10290 2.09877 2.08151 2.07880 2.03037 2.17399 2.08808 2.07296 2.12214 2.08970 2.13478 2.05870 2.14577 2.06402 2.07340 1.97744 1.97463 1.83620 1.95194 1.85727 1.85374 1.92166 1.86308 1.86301 1.96609 1.94812 1.89709 1.91976 1.86133 1.86378 1.96553 1.94874 1.89991 1.94738 1.88073 1.90865 1.93969 1.92334 1.86149 1.94407 1.88110 1.91000 1.94046 1.92466 1.86113 1.92853 1.92008 1.91375 1.92080 1.91201 1.86769 3.14123 -0.00078 -0.00095 3.14021 -3.14042 0.00106 0.00177 -3.13994 3.13197 -0.00182 -0.00920 3.14019 3.13993 0.00029 -0.00155 -3.14119 0.00382 -3.13310 3.13693 0.00001 0.00400 -3.13945 -3.12932 0.01042 -0.00329 3.14017 3.14029 0.00056 2.05893 -1.97903 0.03711 -1.08445 1.16078 -3.10626 -3.02156 -0.88227 1.14420 1.00479 -3.13911 -1.11264 -1.01226 1.12703 -3.12969 3.01480 0.87841 -1.15083 -1.01007 3.13673 1.10749 1.00914 -1.12725 3.12669 -0.97504 -3.10893 1.15730 -3.05242 1.09688 -0.92008 1.09076 -1.04313 -3.06008 0.98462 3.11764 -1.14811 3.05814 -1.09203 0.92541 -1.08129 1.05173 3.06916 0.95889 3.08328 -1.15038 3.05851 -1.10028 0.94924 -1.16498 0.95942 3.00894 -0.96339 -3.08736 1.14691 -3.06176 1.09746 -0.95146 1.16085 -0.96312 -3.01203 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00011 0.00002 0.00009 0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00006 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00016 0.00002 0.00017 0.00003 0.00002 0.00005 0.00001 0.00004 -0.00007 0.00005 0.00008 0.00021 0.00002 0.00004 -0.00013 -0.00012 -0.00005 -0.00007 -0.00003 -0.00004 0.00000 0.00007 0.00003 0.00001 0.00009 0.00004 0.00001 0.00002 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00014 0.00020 0.00017 0.00016 0.00022 0.00019 0.00017 0.00024 0.00021 -0.00005 -0.00009 -0.00011 -0.00007 -0.00012 -0.00013 -0.00004 -0.00009 -0.00011 -0.00011 -0.00007 -0.00009 -0.00019 -0.00016 -0.00018 -0.00014 -0.00010 -0.00013 0.00008 0.00002 0.00002 0.00011 0.00005 0.00005 0.00013 0.00008 0.00008 -0.00003 -0.00001 -0.00001 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00011 0.00002 0.00009 0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00006 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00016 0.00002 0.00017 0.00003 0.00002 0.00005 0.00001 0.00004 -0.00007 0.00005 0.00008 0.00021 0.00002 0.00004 -0.00013 -0.00012 -0.00005 -0.00007 -0.00003 -0.00004 0.00000 0.00007 0.00003 0.00001 0.00009 0.00004 0.00001 0.00002 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00014 0.00020 0.00017 0.00016 0.00022 0.00019 0.00017 0.00024 0.00021 -0.00005 -0.00009 -0.00011 -0.00007 -0.00012 -0.00013 -0.00004 -0.00009 -0.00011 -0.00011 -0.00007 -0.00009 -0.00019 -0.00016 -0.00018 -0.00014 -0.00010 -0.00013 0.00008 0.00002 0.00002 0.00011 0.00005 0.00005 0.00013 0.00008 0.00008 -0.00003 -0.00001 -0.00001 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 2.04647 2.62212 2.62340 2.65641 2.04841 2.63165 2.04710 2.91800 2.65553 2.04694 2.60903 2.24574 2.27040 2.78337 2.85339 2.85484 1.93850 2.87173 2.06012 2.06086 2.87196 2.05905 2.06290 2.88698 2.06249 2.07066 2.88693 2.06284 2.07217 2.06147 2.07030 2.09841 2.09631 2.08847 2.12589 2.08849 2.06880 2.10291 2.09877 2.08151 2.07882 2.03037 2.17397 2.08809 2.07294 2.12215 2.08959 2.13479 2.05879 2.14578 2.06399 2.07342 1.97740 1.97466 1.83618 1.95199 1.85728 1.85370 1.92168 1.86309 1.86301 1.96609 1.94812 1.89707 1.91976 1.86127 1.86380 1.96551 1.94876 1.89996 1.94734 1.88075 1.90864 1.93973 1.92332 1.86150 1.94412 1.88110 1.90998 1.94046 1.92464 1.86112 1.92851 1.92010 1.91375 1.92076 1.91207 1.86768 3.14121 -0.00082 -0.00098 3.14018 -3.14043 0.00106 0.00176 -3.13994 3.13213 -0.00181 -0.00903 3.14022 3.13995 0.00033 -0.00154 -3.14116 0.00375 -3.13305 3.13701 0.00021 0.00402 -3.13941 -3.12945 0.01030 -0.00335 3.14010 3.14026 0.00052 2.05893 -1.97896 0.03714 -1.08443 1.16087 -3.10622 -3.02155 -0.88225 1.14420 1.00473 -3.13915 -1.11270 -1.01230 1.12700 -3.12973 3.01494 0.87862 -1.15066 -1.00991 3.13695 1.10768 1.00931 -1.12702 3.12690 -0.97509 -3.10902 1.15719 -3.05249 1.09676 -0.92021 1.09072 -1.04322 -3.06019 0.98452 3.11757 -1.14820 3.05794 -1.09219 0.92523 -1.08143 1.05162 3.06904 0.95896 3.08330 -1.15035 3.05862 -1.10023 0.94930 -1.16484 0.95950 3.00903 -0.96342 -3.08737 1.14690 -3.06183 1.09741 -0.95151 1.16081 -0.96314 -3.01206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000573 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.489823e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 12 13 14 30 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0829 1.3876 1.3882 1.4057 1.084 1.3926 1.0833 1.5441 1.4053 1.0832 1.3806 1.1884 1.2014 1.4729 1.51 1.5107 1.0258 1.5197 1.0902 1.0906 1.5198 1.0896 1.0916 1.5277 1.0914 1.0957 1.5277 1.0916 1.0965 1.0909 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 28 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 29 7 12 12 13 14 30 14 30 30 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.2299 120.1101 119.66 121.8056 119.6615 118.533 120.4875 120.2506 119.262 119.1065 116.3314 124.5604 119.6384 118.7717 121.5898 119.731 122.3136 117.9548 122.9435 118.2595 118.797 113.2991 113.1377 105.2065 111.8377 106.4138 106.2113 110.1032 106.7466 106.7428 112.6489 111.6191 108.6951 109.9941 106.6463 106.7868 112.6165 111.6546 108.857 111.5767 107.7581 109.3578 111.1361 110.1995 106.6554 111.387 107.7792 109.4349 111.1801 110.2751 106.6349 110.4969 110.0123 109.6499 110.0536 109.5504 107.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 30 30 30 11 11 11 13 13 13 30 30 30 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 28 29 7 12 7 12 5 12 5 12 13 14 30 13 14 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 179.9795 -0.0448 -0.0547 179.921 -179.9326 0.0608 0.1015 -179.9051 179.4488 -0.1044 -0.5272 179.9197 179.9046 0.0164 -0.0889 -179.9771 0.219 -179.5134 179.7327 0.0003 0.2292 -179.8772 -179.2968 0.5968 -0.1886 179.9183 179.9254 0.0324 117.9677 -113.39 2.1263 -62.1342 66.5081 -177.9756 -173.1225 -50.5504 65.5577 57.57 -179.8578 -63.7497 -57.9984 64.5738 -179.3181 172.7356 50.3295 -65.9376 -57.8725 179.7213 63.4543 57.8194 -64.5868 179.1462 -55.8655 -178.1284 66.3086 -174.8908 62.8463 -52.7167 62.496 -59.7669 -175.3299 56.4147 178.6275 -65.7819 175.2185 -62.5688 53.0219 -61.9533 60.2594 175.8501 54.9402 176.659 -65.9118 175.2397 -63.0416 54.3876 -66.7482 54.9706 172.3998 -55.1983 -176.8927 65.713 -175.4259 62.8797 -54.5146 66.5119 -55.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.082948 0.000000 2.147376 1.387569 0.000000 2.146713 1.388240 2.399792 0.000000 3.418580 2.440769 1.405706 2.815428 0.000000 2.469240 2.142197 1.083972 3.381166 2.146319 0.000000 3.394936 2.414177 2.781426 1.392607 2.447661 3.865396 0.000000 2.477253 2.148474 3.384350 1.083282 3.898695 4.279053 2.141882 0.000000 4.283074 3.391260 3.864557 2.145835 3.431417 4.948515 1.083195 2.457788 0.000000 4.691371 3.838454 2.544030 4.358609 1.544138 2.703901 3.885762 5.441848 4.765998 0.000000 3.844440 2.761494 2.388128 2.386707 1.405254 3.373142 1.380637 3.366869 2.155519 2.611698 0.000000 5.317313 4.234371 3.737784 3.731916 2.470642 4.611369 2.456559 4.596486 2.682919 2.978706 1.472887 0.000000 6.071781 5.024312 4.693097 4.341931 3.542343 5.584544 3.049572 5.045791 2.932880 4.036528 2.491732 1.509967 0.000000 6.071388 5.023271 4.666887 4.366489 3.505736 5.546185 3.084677 5.084335 3.000248 3.962668 2.490048 1.510715 2.501864 0.000000 7.536304 6.473391 6.012281 5.817456 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5.350413 3.656479 2.351744 2.003572 1.025810 2.051258 2.049352 2.628472 2.375873 2.929666 2.622751 2.371995 2.929747 3.174460 3.624698 2.484762 3.617842 2.474178 3.972164 3.872879 3.518817 1.803007 0.000000 1.7035821 0.4914021 0.4492368 1 -508.783928876 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.80D-14 1.08D-09 XBig12= 7.21D+01 4.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.80D-14 1.08D-09 XBig12= 6.81D+00 4.46D-01. 90 vectors produced by pass 2 Test12= 1.80D-14 1.08D-09 XBig12= 1.55D-01 8.92D-02. 90 vectors produced by pass 3 Test12= 1.80D-14 1.08D-09 XBig12= 1.23D-03 4.48D-03. 90 vectors produced by pass 4 Test12= 1.80D-14 1.08D-09 XBig12= 8.44D-06 3.65D-04. 90 vectors produced by pass 5 Test12= 1.80D-14 1.08D-09 XBig12= 4.89D-08 2.18D-05. 86 vectors produced by pass 6 Test12= 1.80D-14 1.08D-09 XBig12= 2.88D-10 2.05D-06. 25 vectors produced by pass 7 Test12= 1.80D-14 1.08D-09 XBig12= 1.44D-12 1.34D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 1.08D-09 XBig12= 7.50D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 654 with 93 vectors. Isotropic polarizability for W= 0.000000 158.27 Bohr**3. 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0.02795 -0.02612 -0.05605 0.01248 0.01057 0.01392 0.01395 0.00681 0.27032 0.47278 0.00060 -0.02099 0.00631 0.00876 0.00753 0.27131 0.47695 0.01595 0.00148 0.00439 0.01095 0.00619 0.27026 0.47273 0.00059 -0.02099 0.00625 0.00470 0.01164 0.27108 0.47699 0.01687 0.00279 0.00437 0.01154 0.00559 0.27197 0.47501 0.00278 -0.02778 0.01229 0.00541 0.00458 0.27184 0.47984 0.02756 0.02294 0.00428 0.01117 0.00585 0.26256 0.55315 0.13954 0.02933 0.00640 0.00657 0.00154 0.26241 0.57927 0.14022 -0.04690 0.00970 0.00381 0.00101 0.26340 0.37531 0.09104 0.04502 0.00726 0.02264 0.01003 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 H C C C C H C H H B C N C C C H H C H H C H H H H H H H H H 0.253250 -0.397907 -0.116698 -0.385213 0.312576 0.295521 -0.069758 0.287510 0.233153 -0.251998 -0.132503 0.253646 -0.261720 -0.290595 -0.416306 0.273314 0.231530 -0.414595 0.266544 0.241894 -0.513674 0.254703 0.212781 0.254834 0.210781 0.255739 0.176493 0.000916 0.050479 0.185305 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 11 12 13 14 15 18 21 C C C C C B C N C C C C C -0.144657 0.178823 -0.097703 0.312576 0.163395 -0.200602 -0.132503 0.438951 0.243124 0.217842 0.051178 0.051019 -0.081442 1.00000 191.774 -4.577 162.220 1.899 -20.920 120.814 167.639 -3.092 164.532 1.350 -20.777 124.637 -33.5381 -20.3360 -12.3651 -0.0003 -0.0003 -0.0003 61.8687 95.5227 97.0493 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 59.9358 95.0633 96.7540 164.5479 231.5904 255.0448 263.7335 293.7781 346.7302 367.3680 393.8020 446.7768 468.9672 486.4215 505.4771 554.6619 557.1000 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