Gaussian 16 GINC-IRENE3827 ZOUBRITL MeQHBiPr_retry_DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 160.92739999999998 0 1 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:3.0241,1.9526,.9374;2.9822,2.5343,1.8416;3.445,.6582,.6735;2.6311,2.4588,-.2386;2.7857,1.5448,-1.2165;3.2678,.4799,-.6838;4.0165,-.4525,1.6043;2.0806,3.7675,-.5348;2.7256,4.5423,-.1209;2.0375,3.8675,-1.6173;1.0765,3.8585,-.1191;5.5623,-.6273,1.9146;6.0857,-.4233,3.3388;5.9776,-2.0253,1.4008;5.7583,.5286,3.767;5.7571,-1.23,4.0025;7.1807,-.4322,3.3525;5.7168,-2.1747,.35;7.059,-2.164,1.4998;5.4907,-2.8158,1.9824;3.0281,-1.4662,2.3257;2.2661,-2.3247,1.2989;2.0455,-.7686,3.2825;1.5892,-1.7068,.7047;2.9462,-2.8405,.6125;1.6711,-3.0907,1.8085;1.4453,-1.5102,3.8215;2.5683,-.162,4.0295;1.3662,-.1148,2.7315;3.6375,-2.1533,2.9288;6.0694,.1026,1.2654; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBiPr_retry.log NProcShared=64 Mem=60GB Chk=MeQHBiPr_retry_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBiPr_retry_DZ 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 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0759 1.3864 1.3393 1.3804 1.5578 1.3475 1.4504 1.2846 1.5863 1.5891 1.0898 1.088 1.0906 1.5309 1.5462 1.1006 1.094 1.0951 1.0951 1.093 1.0947 1.0956 1.5402 1.5387 1.0987 1.0923 1.0954 1.0956 1.0958 1.0951 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.5712 121.4756 105.9516 105.5939 131.5532 122.8527 110.3183 129.1827 120.4883 107.7214 110.4146 123.5705 119.8631 116.5532 109.8376 107.5305 110.2976 109.639 109.9224 109.5767 120.0302 107.2395 105.1003 109.7367 107.6296 106.2511 112.1917 111.292 110.6363 108.2986 107.5421 106.6441 112.269 110.4788 110.8937 107.7771 107.7989 107.4336 111.1403 112.9702 107.646 110.5707 106.9667 107.2425 110.7292 111.9065 110.3804 108.0731 108.1848 107.4235 110.4114 111.7403 110.7924 107.5094 108.2184 108.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -179.5055 0.2978 0.0271 179.8304 179.6505 -1.5554 0.0541 178.8482 -0.1036 -179.9285 -89.5106 89.1215 90.2639 -91.104 -0.1202 -179.0356 51.604 170.8563 -69.7054 -129.7082 -10.456 108.9823 0.1372 115.4123 -118.5881 -5.8065 -63.2616 62.7381 175.5196 63.4122 -61.5513 -179.7592 -117.8618 117.1746 -1.0333 -51.4121 70.1153 -171.5087 -176.2372 -54.7098 63.6661 68.5502 -169.9224 -51.5465 54.1315 174.4703 -66.5246 -173.9533 -53.6145 65.3906 -57.8662 62.4726 -178.5223 -66.3383 54.3058 173.8887 59.9623 -179.3935 -59.8107 176.4184 -62.9375 56.6453 -175.0406 -55.4375 65.0835 59.6873 179.2904 -60.1886 -56.5975 63.0056 -176.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00048 0.00202 0.00214 0.00224 0.00260 0.00314 0.00596 0.01499 0.01600 0.01991 0.02320 0.03860 0.04012 0.04298 0.04463 0.04708 0.05067 0.05173 0.05300 0.05327 0.05373 0.05404 0.05426 0.05445 0.05504 0.05719 0.06831 0.07651 0.07979 0.10742 0.10962 0.14813 0.14901 0.15398 0.15781 0.15951 0.15985 0.16020 0.16041 0.16062 0.16087 0.16141 0.16188 0.16352 0.16420 0.16506 0.16631 0.17326 0.17941 0.19850 0.21935 0.24487 0.24823 0.25181 0.26827 0.27034 0.28041 0.28832 0.28947 0.30709 0.32796 0.33759 0.34075 0.34170 0.34192 0.34220 0.34244 0.34254 0.34261 0.34341 0.34374 0.34522 0.34774 0.34843 0.35018 0.35091 0.35155 0.35630 0.36749 0.37766 0.40388 0.44302 0.50145 0.51357 0.57920 0.67766 -2.85833391e-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 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 2.03885 2.62164 2.53444 2.60812 2.93859 2.55563 2.74006 2.43560 2.99457 3.00931 2.06272 2.05777 2.06231 2.91085 2.90861 2.07004 2.06998 2.07210 2.07168 2.06995 2.07173 2.07192 2.91035 2.90880 2.07600 2.06963 2.06981 2.07166 2.07171 2.06967 2.06925 2.31122 2.12505 1.84691 1.84825 2.30107 2.13385 1.92651 2.25891 2.09775 1.87745 1.92566 2.07345 2.11651 2.09323 1.92529 1.87275 1.92289 1.91308 1.91580 1.91358 1.91725 1.93404 1.91268 1.92803 1.88429 1.88659 1.95088 1.94641 1.93177 1.88065 1.87660 1.87413 1.95058 1.93221 1.94746 1.87650 1.88000 1.87363 1.94712 1.96154 1.88738 1.94061 1.86065 1.86071 1.95282 1.94726 1.93352 1.87214 1.87649 1.87802 1.93344 1.94694 1.95430 1.87817 1.87552 1.87180 3.14034 0.00261 0.00025 -3.13748 -3.14115 0.00702 -0.00086 -3.13588 0.00048 3.13866 3.13763 -0.00529 0.00044 3.14070 0.00118 3.13689 1.10606 -3.09408 -1.01179 -2.02840 0.05464 2.13693 -0.00100 2.04164 -2.10630 -0.02579 -1.09864 1.03661 3.11711 1.12241 -1.07092 -3.12004 -2.02053 2.06933 0.02021 -1.04773 1.05883 -3.13908 3.09665 -1.07997 1.00531 1.03715 -3.13947 -1.05420 1.05456 -3.13732 -1.05170 -3.09968 -1.00837 1.07726 -1.04159 1.04972 3.13535 -1.11288 0.98472 3.07663 1.09197 -3.09362 -1.00171 3.11342 -1.07216 1.01975 -3.07750 -0.98567 1.11230 1.00882 3.10065 -1.08456 -1.01260 1.07923 -3.10599 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00008 -0.00008 0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00018 -0.00018 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00007 -0.00002 -0.00015 0.00000 -0.00013 -0.00003 0.00004 0.00003 -0.00005 -0.00006 -0.00014 -0.00002 0.00010 -0.00030 -0.00029 -0.00029 -0.00044 -0.00043 -0.00043 0.00003 0.00048 0.00050 0.00042 0.00056 0.00057 0.00050 -0.00035 -0.00035 -0.00022 -0.00043 -0.00042 -0.00030 0.00006 0.00006 0.00005 0.00010 0.00010 0.00009 0.00015 0.00014 0.00014 0.00011 0.00011 0.00009 0.00017 0.00017 0.00015 0.00014 0.00014 0.00012 -0.00001 -0.00001 -0.00000 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 0.00012 0.00012 0.00014 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 2.03885 2.62164 2.53447 2.60811 2.93862 2.55560 2.74006 2.43561 2.99454 3.00929 2.06272 2.05777 2.06231 2.91084 2.90865 2.07004 2.06997 2.07211 2.07168 2.06995 2.07173 2.07192 2.91032 2.90883 2.07600 2.06964 2.06981 2.07166 2.07171 2.06968 2.06925 2.31122 2.12506 1.84690 1.84824 2.30104 2.13390 1.92652 2.25890 2.09774 1.87743 1.92568 2.07347 2.11648 2.09323 1.92528 1.87276 1.92289 1.91308 1.91580 1.91358 1.91733 1.93395 1.91271 1.92804 1.88428 1.88655 1.95088 1.94639 1.93177 1.88066 1.87661 1.87414 1.95057 1.93219 1.94746 1.87651 1.88002 1.87363 1.94730 1.96137 1.88737 1.94060 1.86067 1.86070 1.95283 1.94726 1.93351 1.87214 1.87648 1.87803 1.93342 1.94697 1.95429 1.87816 1.87552 1.87181 3.14037 0.00257 0.00026 -3.13754 -3.14117 0.00687 -0.00086 -3.13601 0.00045 3.13871 3.13766 -0.00534 0.00037 3.14056 0.00116 3.13699 1.10576 -3.09438 -1.01208 -2.02884 0.05421 2.13650 -0.00098 2.04213 -2.10580 -0.02537 -1.09808 1.03718 3.11760 1.12205 -1.07127 -3.12026 -2.02096 2.06890 0.01991 -1.04767 1.05889 -3.13903 3.09675 -1.07987 1.00540 1.03729 -3.13933 -1.05406 1.05467 -3.13721 -1.05160 -3.09951 -1.00820 1.07740 -1.04144 1.04987 3.13547 -1.11289 0.98471 3.07663 1.09185 -3.09373 -1.00181 3.11330 -1.07228 1.01964 -3.07738 -0.98555 1.11244 1.00884 3.10067 -1.08452 -1.01259 1.07924 -3.10596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001745 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.588685e-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 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0789 1.3873 1.3412 1.3802 1.555 1.3524 1.45 1.2889 1.5847 1.5925 1.0915 1.0889 1.0913 1.5404 1.5392 1.0954 1.0954 1.0965 1.0963 1.0954 1.0963 1.0964 1.5401 1.5393 1.0986 1.0952 1.0953 1.0963 1.0963 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.4234 121.7566 105.82 105.8971 131.8417 122.2608 110.3808 129.4262 120.192 107.5701 110.332 118.7999 121.2671 119.933 110.3108 107.3006 110.1736 109.6114 109.767 109.64 109.8504 110.8121 109.5884 110.468 107.9619 108.0936 111.7772 111.5212 110.6825 107.7534 107.5213 107.3799 111.7598 110.7075 111.5811 107.5156 107.7161 107.3513 111.5615 112.388 108.1388 111.1889 106.6074 106.6108 111.8882 111.5696 110.7823 107.266 107.5149 107.6028 110.778 111.5517 111.973 107.6109 107.4594 107.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 179.9281 0.1498 0.0141 -179.7642 -179.9747 0.4021 -0.0494 -179.6726 0.0274 179.8322 179.7729 -0.3032 0.025 179.9489 0.0676 179.7308 63.3726 -177.278 -57.9714 -116.2188 3.1307 122.4373 -0.0575 116.9775 -120.682 -1.4779 -62.9474 59.3931 178.5972 64.3092 -61.3592 -178.7649 -115.7678 118.5638 1.1581 -60.0308 60.6667 -179.8558 177.4248 -61.8777 57.5998 59.424 -179.8785 -60.401 60.4216 -179.7552 -60.2577 -177.5985 -57.7753 61.7222 -59.6785 60.1447 179.6422 -63.7632 56.4204 176.278 62.565 -177.2514 -57.3938 178.3861 -61.4303 58.4273 -176.3279 -56.4749 63.7299 57.8012 177.6543 -62.141 -58.0177 61.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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. 31 1 No pseudopotential on this center. 31 31 31 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 0 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:3.0241,1.9526,.9374;2.9822,2.5342,1.8416;3.445,.6582,.6735;2.6311,2.4588,-.2386;2.7857,1.5448,-1.2165;3.2678,.4799,-.6838;4.0165,-.4525,1.6043;2.0806,3.7675,-.5348;2.7256,4.5423,-.1209;2.0375,3.8675,-1.6173;1.0765,3.8585,-.1191;5.5623,-.6273,1.9146;6.0857,-.4233,3.3388;5.9776,-2.0253,1.4008;5.7583,.5286,3.767;5.7571,-1.23,4.0025;7.1807,-.4322,3.3525;5.7168,-2.1747,.35;7.059,-2.164,1.4998;5.4907,-2.8158,1.9824;3.0281,-1.4662,2.3257;2.2661,-2.3248,1.2989;2.0455,-.7686,3.2825;1.5892,-1.7068,.7047;2.9462,-2.8405,.6125;1.6711,-3.0908,1.8085;1.4453,-1.5102,3.8215;2.5683,-.162,4.0295;1.3662,-.1148,2.7315;3.6375,-2.1533,2.9288;6.0694,.1026,1.2654; 0.000000 1.075914 0.000000 1.386415 2.257870 0.000000 1.339253 2.110901 2.176307 0.000000 2.205118 3.220178 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ 1.99615 0.68889 0.78944 0.65329 0.61759 0.40983 0.22327 0.21245 0.30912 0.00907 0.00682 0.00989 0.01613 0.00894 0.52421 0.28921 0.00718 0.00249 0.00302 1.99696 0.67765 0.68574 0.72791 0.65318 0.52328 0.07437 0.20546 0.32414 0.00475 0.01004 0.00574 0.01006 0.01384 1.99702 0.78450 0.78993 0.85010 0.86918 0.73779 0.29198 0.39622 0.48659 0.00955 0.01300 0.00689 0.01619 0.01621 1.99733 0.84468 0.68356 0.84589 0.78527 0.81902 0.17595 0.40386 0.44282 0.01095 0.01329 0.01099 0.02191 0.01346 1.99760 0.82210 0.96189 0.70895 0.68581 0.89862 0.53763 0.27721 0.37471 0.00941 0.01175 0.00813 0.01110 0.01591 1.99666 0.56676 0.65767 0.46712 0.28372 0.32481 0.07578 0.11769 0.10304 0.00627 0.00980 0.00866 0.01426 0.01274 1.99621 0.66018 0.69931 0.68315 0.72893 0.56864 0.27151 0.26387 0.32374 0.00355 0.01181 0.00999 0.00330 0.01368 0.52666 0.29137 0.00305 0.00335 0.00455 0.52262 0.28212 0.00329 0.00399 0.00379 0.52665 0.29261 0.00431 0.00270 0.00395 1.99716 0.64117 0.74815 0.68026 0.66705 0.58949 0.33693 0.26785 0.25575 0.00756 0.00565 0.00826 0.00629 0.00628 1.99650 0.64802 0.70100 0.70692 0.68770 0.60957 0.35612 0.35396 0.28346 0.00673 0.00591 0.00822 0.00826 0.00334 1.99649 0.64808 0.70340 0.68678 0.70594 0.60847 0.36013 0.28880 0.34326 0.00889 0.00297 0.00585 0.00732 0.00742 0.52709 0.33946 0.00237 0.00604 0.00278 0.52561 0.35118 0.00350 0.00410 0.00367 0.52565 0.34555 0.00647 0.00258 0.00217 0.52720 0.34056 0.00264 0.00220 0.00637 0.52581 0.34636 0.00648 0.00244 0.00230 0.52565 0.35175 0.00355 0.00427 0.00346 1.99717 0.64089 0.70501 0.70297 0.68288 0.58669 0.28720 0.30262 0.27040 0.00423 0.00843 0.00943 0.00377 0.00828 1.99652 0.64872 0.69166 0.70228 0.70173 0.60795 0.32828 0.34124 0.31595 0.00282 0.00895 0.00911 0.00142 0.01020 1.99651 0.64883 0.69578 0.70301 0.69727 0.60706 0.33839 0.32541 0.32034 0.00302 0.00987 0.00792 0.00201 0.00967 0.52720 0.35772 0.00355 0.00426 0.00349 0.52638 0.33850 0.00330 0.00369 0.00426 0.52608 0.34545 0.00408 0.00390 0.00321 0.52621 0.34599 0.00407 0.00382 0.00330 0.52651 0.33877 0.00391 0.00304 0.00430 0.52750 0.35867 0.00357 0.00482 0.00293 0.53013 0.35765 0.00375 0.00489 0.00336 0.52718 0.33706 0.00400 0.00448 0.00361 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 C H C N N N B C H H H C C C H H H H H H C C C H H H H H H H H 0.049125 0.173885 0.086898 -0.265144 -0.068972 -0.320837 0.355022 -0.237879 0.171025 0.184177 0.169775 -0.217821 -0.375713 -0.373786 0.122247 0.111934 0.117574 0.121037 0.116608 0.111304 -0.209975 -0.366808 -0.365093 0.103788 0.123875 0.117271 0.116608 0.123475 0.102505 0.100220 0.123674 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.372696 -0.365292 -0.356558 -0.340490 -0.336767 0.032559 0.074737 0.157375 0.169480 0.175351 1.646072 1.419468 1.752173 1.349516 1.639401 1.173754 2.001350 0.912182 1.457263 0.963180 5.390267554461D+02 -5.0767 0.7678 0.0490 5.1346 -114.1841 -75.4032 -79.9741 -10.1833 1.4024 -1.0414 -24.3303 14.4506 9.8797 -10.1833 1.4024 -1.0414 -1086.4879 -27.9498 -315.1122 -321.7414 -90.6917 -96.4486 -301.8200 -16.5065 -109.8373 3.0941 -8983.0363 -1660.2315 -1814.4446 -353.8102 -1259.7953 24.5873 323.3299 -1303.4926 348.4921 -1814.9638 -1655.3173 -582.1800 144.7299 -437.1692 20.7639 0 -542.7439756 3.835E-9 3.685E-6 -18.0889985,10.743679,7.3453195,-7.5710519,1.0426574,-0.7742362 C01 [X(C9H18B1N3)] -1.9973157 0.3020914 0.0192888 -0.000005136 -0.000007286 0.000003608 0.000001222 0.000001274 0.000001456 0.000005843 0.000001907 -0.000004505 0.000016525 0.000004990 -0.000002950 -0.000015412 0.000007693 -0.000006855 -0.000002539 -0.000006085 0.000005768 0.000003326 -0.000006501 0.000004483 -0.000001085 0.000000177 -0.000001538 0.000000587 -0.000000341 -0.000000381 -0.000000482 -0.000000217 -0.000002137 0.000000670 -0.000001238 0.000000134 -0.000007558 0.000002366 0.000002124 0.000002457 0.000004479 0.000000717 -0.000000300 -0.000007478 -0.000005612 0.000000342 -0.000000255 -0.000001826 -0.000001588 -0.000001480 -0.000001524 0.000000001 -0.000000083 -0.000002596 -0.000000142 -0.000000698 0.000000256 -0.000001527 -0.000000645 0.000000514 0.000000388 -0.000000189 0.000000702 0.000001214 -0.000001124 -0.000003953 -0.000001513 0.000000372 0.000002562 0.000001455 0.000003968 0.000000626 -0.000000553 0.000000448 -0.000000143 -0.000000966 0.000000226 0.000001107 0.000000071 0.000000785 0.000002697 0.000000890 0.000001283 0.000000633 0.000000585 0.000002007 0.000000758 0.000000160 0.000000869 0.000002743 0.000000119 0.000001813 0.000002681 0.000002944 -0.000001037 0.000000451 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4861,1.431,.6046;1.4842,1.1634,.9025;3.7234,.8588,.8624;2.7313,2.5004,-.1667;4.0583,2.6196,-.3985;4.6483,1.6481,.2093;4.1352,-.3964,1.6827;1.804,3.4653,-.7249;1.3017,4.014,.0739;2.3839,4.1566,-1.3344;1.0639,2.9596,-1.3473;5.67,-.7807,1.7713;6.1472,-.6944,3.2333;5.9136,-2.1923,1.208;6.0254,.3147,3.6416;5.5926,-1.3856,3.879;7.2092,-.9554,3.3099;5.6204,-2.2656,.1552;6.9752,-2.4581,1.2741;5.3512,-2.9512,1.7646;3.048,-1.2899,2.4281;2.0881,-1.9636,1.4297;2.2732,-.4995,3.4979;1.4957,-1.2291,.8739;2.6307,-2.5673,.6943;1.3874,-2.6265,1.9507;1.579,-1.1538,4.0381;2.9483,-.0519,4.235;1.6849,.3139,3.0604;3.5727,-2.0991,2.9541;6.2607,-.0721,1.1807; Gaussian 16 GINC-IRENE3827 ZOUBRITL MeQHBiPr_retry_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4861,1.431,.6046;1.4842,1.1634,.9025;3.7234,.8588,.8623;2.7313,2.5004,-.1667;4.0583,2.6196,-.3985;4.6482,1.6481,.2093;4.1352,-.3964,1.6827;1.804,3.4653,-.7249;1.3017,4.014,.074;2.3839,4.1566,-1.3344;1.0639,2.9596,-1.3473;5.67,-.7807,1.7713;6.1472,-.6944,3.2333;5.9136,-2.1923,1.208;6.0254,.3147,3.6416;5.5926,-1.3856,3.879;7.2092,-.9554,3.3099;5.6204,-2.2656,.1552;6.9752,-2.4581,1.2741;5.3512,-2.9512,1.7646;3.048,-1.2899,2.4281;2.0881,-1.9636,1.4297;2.2732,-.4995,3.4979;1.4957,-1.2291,.8739;2.6307,-2.5673,.6943;1.3874,-2.6265,1.9507;1.579,-1.1538,4.0381;2.9483,-.0519,4.235;1.6849,.3139,3.0604;3.5727,-2.0991,2.9541;6.2607,-.0721,1.1807; MeQHBiPr_retry_DZ 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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0789 1.3873 1.3412 1.3802 1.555 1.3524 1.45 1.2889 1.5847 1.5925 1.0915 1.0889 1.0913 1.5404 1.5392 1.0954 1.0954 1.0965 1.0963 1.0954 1.0963 1.0964 1.5401 1.5393 1.0986 1.0952 1.0953 1.0963 1.0963 1.0952 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.4234 121.7566 105.82 105.8971 131.8417 122.2608 110.3808 129.4262 120.192 107.5701 110.332 118.7999 121.2671 119.933 110.3108 107.3006 110.1736 109.6114 109.767 109.64 109.8504 110.8121 109.5884 110.468 107.9619 108.0936 111.7772 111.5212 110.6825 107.7534 107.5213 107.3799 111.7598 110.7075 111.5811 107.5156 107.7161 107.3513 111.5615 112.388 108.1388 111.1889 106.6074 106.6108 111.8882 111.5696 110.7823 107.266 107.5149 107.6028 110.778 111.5517 111.973 107.6109 107.4594 107.2465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 179.9281 0.1498 0.0141 -179.7642 -179.9747 0.4021 -0.0494 -179.6726 0.0274 179.8322 179.7729 -0.3032 0.025 179.9489 0.0676 179.7308 63.3726 -177.278 -57.9714 -116.2188 3.1307 122.4373 -0.0575 116.9775 -120.682 -1.4779 -62.9474 59.3931 178.5972 64.3092 -61.3592 -178.7649 -115.7678 118.5638 1.1581 -60.0308 60.6667 -179.8558 177.4248 -61.8777 57.5998 59.424 -179.8785 -60.401 60.4216 -179.7552 -60.2577 -177.5985 -57.7753 61.7222 -59.6785 60.1447 179.6422 -63.7632 56.4204 176.278 62.565 -177.2514 -57.3938 178.3861 -61.4303 58.4273 -176.3279 -56.4749 63.7299 57.8012 177.6543 -62.141 -58.0177 61.8354 -177.9599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00044 0.00181 0.00196 0.00227 0.00230 0.00288 0.00674 0.00864 0.00985 0.01810 0.02059 0.03333 0.03642 0.03820 0.03955 0.03989 0.04291 0.04551 0.04584 0.04666 0.04694 0.04735 0.04746 0.04751 0.04795 0.05491 0.06100 0.06113 0.06443 0.09992 0.10155 0.10699 0.11750 0.11816 0.12005 0.12061 0.12434 0.12478 0.13395 0.13584 0.14372 0.14443 0.14570 0.15095 0.15162 0.15487 0.15732 0.16532 0.18127 0.18236 0.18818 0.19374 0.19481 0.21553 0.25261 0.26265 0.27787 0.28403 0.28584 0.28730 0.30019 0.30222 0.33197 0.33706 0.33733 0.33785 0.33878 0.33900 0.33996 0.34087 0.34163 0.34272 0.34541 0.34665 0.34687 0.34796 0.34912 0.35026 0.35818 0.36475 0.38221 0.39166 0.43649 0.44262 0.55326 0.59919 Angle between quadratic step and forces= 84.08 degrees. 1 2 0.00050066 0.00000013 0.00000010 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 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 2.03885 2.62164 2.53444 2.60812 2.93859 2.55563 2.74006 2.43560 2.99457 3.00931 2.06272 2.05777 2.06231 2.91085 2.90861 2.07004 2.06998 2.07210 2.07168 2.06995 2.07173 2.07192 2.91035 2.90880 2.07600 2.06963 2.06981 2.07166 2.07171 2.06967 2.06925 2.31122 2.12505 1.84691 1.84825 2.30107 2.13385 1.92651 2.25891 2.09775 1.87745 1.92566 2.07345 2.11651 2.09323 1.92529 1.87275 1.92289 1.91308 1.91580 1.91358 1.91725 1.93404 1.91268 1.92803 1.88429 1.88659 1.95088 1.94641 1.93177 1.88065 1.87660 1.87413 1.95058 1.93221 1.94746 1.87650 1.88000 1.87363 1.94712 1.96154 1.88738 1.94061 1.86065 1.86071 1.95282 1.94726 1.93352 1.87214 1.87649 1.87802 1.93344 1.94694 1.95430 1.87817 1.87552 1.87180 3.14034 0.00261 0.00025 -3.13748 -3.14115 0.00702 -0.00086 -3.13588 0.00048 3.13866 3.13763 -0.00529 0.00044 3.14070 0.00118 3.13689 1.10606 -3.09408 -1.01179 -2.02840 0.05464 2.13693 -0.00100 2.04164 -2.10630 -0.02579 -1.09864 1.03661 3.11711 1.12241 -1.07092 -3.12004 -2.02053 2.06933 0.02021 -1.04773 1.05883 -3.13908 3.09665 -1.07997 1.00531 1.03715 -3.13947 -1.05420 1.05456 -3.13732 -1.05170 -3.09968 -1.00837 1.07726 -1.04159 1.04972 3.13535 -1.11288 0.98472 3.07663 1.09197 -3.09362 -1.00171 3.11342 -1.07216 1.01975 -3.07750 -0.98567 1.11230 1.00882 3.10065 -1.08456 -1.01260 1.07923 -3.10599 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00010 0.00004 0.00000 -0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00014 -0.00012 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00007 0.00001 0.00000 -0.00006 -0.00004 -0.00024 0.00002 -0.00017 -0.00002 0.00003 0.00009 0.00005 0.00002 -0.00002 -0.00003 0.00014 -0.00063 -0.00062 -0.00062 -0.00083 -0.00083 -0.00083 0.00003 0.00051 0.00051 0.00044 0.00055 0.00055 0.00048 -0.00032 -0.00035 -0.00024 -0.00036 -0.00039 -0.00028 0.00006 0.00006 0.00005 0.00013 0.00012 0.00012 0.00016 0.00016 0.00015 0.00008 0.00007 0.00006 0.00012 0.00012 0.00010 0.00010 0.00010 0.00008 0.00005 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00006 0.00007 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00010 0.00004 0.00000 -0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00014 -0.00012 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00007 0.00001 0.00000 -0.00006 -0.00004 -0.00024 0.00002 -0.00017 -0.00002 0.00003 0.00009 0.00005 0.00002 -0.00002 -0.00003 0.00014 -0.00063 -0.00062 -0.00062 -0.00083 -0.00083 -0.00083 0.00003 0.00051 0.00051 0.00044 0.00055 0.00055 0.00048 -0.00032 -0.00035 -0.00024 -0.00036 -0.00039 -0.00028 0.00006 0.00006 0.00005 0.00013 0.00012 0.00012 0.00016 0.00016 0.00015 0.00008 0.00007 0.00006 0.00012 0.00012 0.00010 0.00010 0.00010 0.00008 0.00005 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00006 0.00007 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 2.03885 2.62165 2.53446 2.60810 2.93861 2.55558 2.74007 2.43562 2.99455 3.00930 2.06272 2.05777 2.06231 2.91084 2.90865 2.07004 2.06997 2.07210 2.07168 2.06995 2.07173 2.07192 2.91034 2.90882 2.07600 2.06963 2.06981 2.07166 2.07171 2.06968 2.06925 2.31123 2.12506 1.84689 1.84826 2.30101 2.13391 1.92652 2.25889 2.09775 1.87745 1.92565 2.07349 2.11648 2.09322 1.92527 1.87275 1.92289 1.91309 1.91580 1.91357 1.91734 1.93394 1.91272 1.92803 1.88429 1.88656 1.95088 1.94640 1.93177 1.88066 1.87661 1.87414 1.95057 1.93219 1.94745 1.87651 1.88002 1.87363 1.94726 1.96142 1.88737 1.94062 1.86065 1.86068 1.95284 1.94725 1.93351 1.87213 1.87649 1.87803 1.93342 1.94695 1.95431 1.87816 1.87552 1.87180 3.14041 0.00262 0.00025 -3.13754 -3.14120 0.00678 -0.00084 -3.13605 0.00046 3.13870 3.13772 -0.00524 0.00045 3.14068 0.00115 3.13703 1.10543 -3.09470 -1.01241 -2.02923 0.05381 2.13610 -0.00097 2.04215 -2.10579 -0.02536 -1.09809 1.03715 3.11759 1.12209 -1.07127 -3.12027 -2.02089 2.06894 0.01993 -1.04767 1.05889 -3.13902 3.09677 -1.07985 1.00542 1.03731 -3.13932 -1.05404 1.05463 -3.13725 -1.05164 -3.09956 -1.00825 1.07736 -1.04149 1.04982 3.13543 -1.11283 0.98476 3.07667 1.09196 -3.09363 -1.00172 3.11339 -1.07219 1.01971 -3.07744 -0.98561 1.11237 1.00879 3.10061 -1.08459 -1.01262 1.07920 -3.10601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001707 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.488929e-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 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0789 1.3873 1.3412 1.3802 1.555 1.3524 1.45 1.2889 1.5847 1.5925 1.0915 1.0889 1.0913 1.5404 1.5392 1.0954 1.0954 1.0965 1.0963 1.0954 1.0963 1.0964 1.5401 1.5393 1.0986 1.0952 1.0953 1.0963 1.0963 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.4234 121.7566 105.82 105.8971 131.8417 122.2608 110.3808 129.4262 120.192 107.5701 110.332 118.7999 121.2671 119.933 110.3108 107.3006 110.1736 109.6114 109.767 109.64 109.8504 110.8121 109.5884 110.468 107.9619 108.0936 111.7772 111.5212 110.6825 107.7534 107.5213 107.3799 111.7598 110.7075 111.5811 107.5156 107.7161 107.3513 111.5615 112.388 108.1388 111.1889 106.6074 106.6108 111.8882 111.5696 110.7823 107.266 107.5149 107.6028 110.778 111.5517 111.973 107.6109 107.4594 107.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 179.9281 0.1498 0.0141 -179.7642 -179.9747 0.4021 -0.0494 -179.6726 0.0274 179.8322 179.7729 -0.3032 0.025 179.9489 0.0676 179.7308 63.3726 -177.278 -57.9714 -116.2188 3.1307 122.4373 -0.0575 116.9775 -120.682 -1.4779 -62.9474 59.3931 178.5972 64.3092 -61.3592 -178.7649 -115.7678 118.5638 1.1581 -60.0308 60.6667 -179.8558 177.4248 -61.8777 57.5998 59.424 -179.8785 -60.401 60.4216 -179.7552 -60.2577 -177.5985 -57.7753 61.7222 -59.6785 60.1447 179.6422 -63.7632 56.4204 176.278 62.565 -177.2514 -57.3938 178.3861 -61.4303 58.4273 -176.3279 -56.4749 63.7299 57.8012 177.6543 -62.141 -58.0177 61.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078914 0.000000 1.387314 2.260128 0.000000 1.341170 2.118005 2.176660 0.000000 2.211558 3.230955 2.191377 1.352380 0.000000 2.208708 3.275142 1.380156 2.131300 1.288862 0.000000 2.687188 3.173204 1.555037 3.712474 3.665149 2.571796 0.000000 2.524128 2.837126 3.605104 1.449977 2.429744 3.502062 5.113043 0.000000 2.890723 2.974113 4.054740 2.095868 3.125151 4.100618 5.483420 1.091544 0.000000 3.346552 3.843505 4.182726 2.056034 2.458057 3.715208 5.735819 1.088924 1.781884 0.000000 2.858173 2.909378 4.045792 2.094006 3.159518 4.121958 5.465895 1.091328 1.785555 1.782021 0.000000 4.048431 4.696264 2.702509 4.812199 4.343661 3.063163 1.584659 6.261387 6.704614 6.694828 6.703075 0.000000 4.983079 5.534217 3.729464 5.782311 5.341868 4.108368 2.557646 7.199535 7.458500 7.652349 7.757150 1.540356 0.000000 5.023946 5.565411 3.771741 5.834222 5.401576 4.164995 2.571654 7.254866 7.814954 7.696177 7.522709 1.539170 2.529792 0.000000 4.795424 5.370751 3.649604 5.489221 5.050157 3.931320 2.813536 6.841940 6.980398 7.265071 7.516704 2.196479 1.095385 3.495683 0.000000 5.320246 5.677638 4.198995 6.297267 6.057403 4.854045 2.815376 7.686343 7.876893 8.257794 8.167227 2.194139 1.096509 2.808512 1.770503 0.000000 5.943220 6.562081 4.629631 6.639403 6.038319 4.790726 3.522833 8.064659 8.370518 8.425353 8.647674 2.183434 1.096288 2.761591 1.767704 1.767010 0.000000 4.867244 5.424420 3.722988 5.582529 5.158620 4.032972 2.834231 6.941319 7.621690 7.344245 7.093736 2.195202 3.495827 1.095373 4.356267 3.826445 3.767415 0.000000 5.977038 6.588184 4.663246 6.683785 6.090030 4.838322 3.533154 8.113161 8.690019 8.463946 8.436009 2.182723 2.763045 1.096314 3.767704 3.137994 2.541129 1.767651 0.000000 5.362674 5.712040 4.240355 6.349342 6.114295 4.905823 2.830661 7.742872 8.232314 8.302429 7.937436 2.193763 2.807806 1.096411 3.826716 2.641931 3.134205 1.769993 1.766627 0.000000 3.323206 3.285010 2.743106 4.604268 4.928910 4.014429 1.592457 5.839528 6.059866 6.652931 6.020609 2.750536 3.257051 3.242682 3.593357 2.930765 4.266802 3.568665 4.256693 2.916391 0.000000 3.515997 3.228159 3.310903 4.784296 5.313165 4.592179 2.590445 5.847738 6.179634 6.721986 5.744443 3.787505 4.619508 3.838735 5.058144 4.314397 5.547708 3.767272 4.914460 3.425690 1.540091 0.000000 3.484687 3.181765 3.300619 4.757988 5.300663 4.589977 2.602402 5.811307 5.747906 6.711387 6.074800 3.820765 3.887959 4.621870 3.842195 3.456717 4.960609 5.049366 5.557861 4.299922 1.539270 2.540653 0.000000 2.851232 2.392769 3.053271 4.064348 4.795713 4.319607 2.883507 4.968781 5.307308 5.888280 4.760800 4.293148 5.243080 4.534070 5.528304 5.083310 6.217250 4.313225 5.629890 4.315611 2.197487 1.095203 2.832364 0.000000 4.001858 3.908458 3.600056 5.141274 5.489621 4.698422 2.820090 6.252167 6.742692 7.027620 6.096658 3.686253 4.724386 3.343955 5.340037 4.506777 5.513818 3.052813 4.384334 2.948588 2.193590 1.095298 3.501908 1.763868 0.000000 4.413848 3.933412 4.334595 5.707406 6.338289 5.651346 3.548967 6.666516 6.901116 7.602356 6.495061 4.666786 5.294676 4.607223 5.746319 4.789707 6.207500 4.612133 5.631061 3.981413 2.184451 1.096275 2.775310 1.767474 1.768543 0.000000 4.392356 3.900052 4.328338 5.688718 6.330002 5.650740 3.557486 6.638725 6.518991 7.596873 6.796151 4.691873 4.661297 5.279854 4.699366 4.023445 5.680592 5.713643 6.201577 4.757005 2.183691 2.778211 1.096302 3.166222 3.779527 2.561772 0.000000 3.948764 3.837483 3.578444 5.092834 5.462480 4.688985 2.835810 6.187161 6.046283 7.003517 6.616843 3.742816 3.413126 4.747317 3.155139 2.982908 4.452813 5.355862 5.547280 4.503637 2.192584 3.501994 1.095224 3.846222 4.354816 3.779259 1.768598 0.000000 2.814380 2.327765 3.046913 4.036098 4.786776 4.323224 2.899361 4.926858 4.770365 5.879600 5.178148 4.329028 4.578058 5.253009 4.379172 4.339141 5.673730 5.530064 6.233892 5.077570 2.197656 2.829947 1.094998 2.682863 3.846302 3.156879 1.766703 1.763423 0.000000 4.377450 4.383451 3.625940 5.621615 5.808747 4.767837 2.198190 6.901110 7.128955 7.677127 7.098310 2.745117 2.946090 2.921905 3.509239 2.333349 3.828710 3.471978 3.811587 2.303083 1.098571 2.132103 2.131436 3.065647 2.492601 2.461744 2.458332 2.494286 3.065508 0.000000 4.103498 4.941510 2.721388 4.570524 3.819593 2.550031 2.207942 6.000509 6.520160 6.263940 6.525972 1.095416 2.147865 2.148544 2.502269 3.074493 2.492760 2.504564 2.492414 3.075281 3.655210 4.588014 4.631657 4.913068 4.431586 5.555745 5.590465 4.505719 4.961851 3.805136 0.000000 1.1335762 0.5013459 0.4105831 1 -542.743975582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=1460046711. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 5.50D+01 2.64D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 7.17D+00 5.91D-01. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 1.09D-01 5.89D-02. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 9.08D-04 5.58D-03. 93 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 6.06D-06 3.00D-04. 93 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 2.87D-08 1.70D-05. 62 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 1.32D-10 9.51D-07. 11 vectors produced by pass 7 Test12= 1.14D-14 1.04D-09 XBig12= 5.02D-13 6.62D-08. 3 vectors produced by pass 8 Test12= 1.14D-14 1.04D-09 XBig12= 1.97D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 634 with 96 vectors. Isotropic polarizability for W= 0.000000 139.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.372696 -0.365292 -0.356558 -0.340490 -0.336767 0.032559 0.074737 0.157375 0.169480 0.175351 1.646072 1.419468 1.752174 1.349516 1.639400 1.173754 2.001350 0.912182 1.457262 0.963180 5.390267559610D+02 PT23302.300S 2021-04-15T13:24:15.000 -10.29441 -10.28130 -10.28096 -10.27426 -10.27378 -10.26970 -10.25942 -6.83480 -1.20334 -1.02071 -0.90447 -0.87843 -0.86227 -0.83639 -0.77660 -0.76713 -0.72616 -0.68427 -0.67843 -0.65871 -0.62410 -0.58713 -0.55879 -0.54078 -0.53221 -0.51836 -0.51101 -0.50826 -0.50249 -0.48683 -0.48481 -0.47326 -0.46396 -0.45298 -0.42353 -0.41656 -0.40819 -0.40465 -0.40292 -0.37270 -0.36529 -0.35656 -0.34049 -0.33677 0.03256 0.07474 0.15737 0.16948 0.17535 0.18892 0.20327 0.21048 0.22136 0.22639 0.22796 0.23835 0.24377 0.24606 0.25864 0.26625 0.27140 0.27740 0.28515 0.28796 0.29417 0.29474 0.30781 0.31395 0.32399 0.33052 0.35099 0.36885 0.37236 0.40151 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0.00142 0.01020 1.99651 0.64883 0.69578 0.70301 0.69727 0.60706 0.33839 0.32541 0.32034 0.00302 0.00987 0.00792 0.00201 0.00967 0.52720 0.35772 0.00355 0.00426 0.00349 0.52638 0.33850 0.00330 0.00369 0.00426 0.52608 0.34545 0.00408 0.00390 0.00321 0.52621 0.34599 0.00407 0.00382 0.00330 0.52651 0.33877 0.00391 0.00304 0.00430 0.52750 0.35867 0.00357 0.00482 0.00293 0.53013 0.35765 0.00375 0.00489 0.00336 0.52718 0.33706 0.00400 0.00448 0.00361 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 C H C N N N B C H H H C C C H H H H H H C C C H H H H H H H H 0.049125 0.173885 0.086898 -0.265143 -0.068972 -0.320837 0.355022 -0.237879 0.171025 0.184177 0.169775 -0.217821 -0.375713 -0.373786 0.122247 0.111934 0.117574 0.121037 0.116608 0.111304 -0.209975 -0.366808 -0.365093 0.103788 0.123875 0.117271 0.116608 0.123475 0.102505 0.100220 0.123674 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 21 22 23 C C N N N B C C C C C C C 0.223010 0.086898 -0.265143 -0.068972 -0.320837 0.355022 0.287097 -0.094147 -0.023958 -0.024836 -0.109755 -0.021875 -0.022504 -0.00000 146.423 -14.122 147.213 5.347 -26.484 123.861 144.763 -6.563 137.352 0.365 -20.323 120.974 -15.0896 -9.5860 -3.1654 -0.0007 -0.0002 0.0008 20.1652 32.3326 39.1043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7826 31.9907 39.0091 60.5979 94.4403 102.5653 157.0388 160.9637 191.9029 211.1643 225.4435 244.4514 246.4132 249.5000 255.3315 277.3517 365.2134 399.5390 421.7255 508.9648 563.3719 642.3498 701.0862 716.6818 759.6910 855.9779 861.3701 869.3971 927.6729 937.5140 944.8919 992.3626 994.4216 997.8668 1036.3637 1062.1143 1073.9264 1094.6357 1101.4451 1103.2551 1142.2467 1158.6491 1188.7950 1204.5121 1220.7906 1292.4111 1309.4041 1345.6160 1356.4789 1364.3049 1367.5326 1412.7204 1417.0158 1420.1738 1433.5099 1435.5141 1463.5436 1496.8285 1499.6642 1501.0359 1501.7337 1507.3107 1512.2730 1513.5112 1521.4360 1523.1617 1523.7340 1543.0881 1581.4932 3041.4355 3043.1465 3046.6476 3047.6758 3050.5860 3089.0439 3092.1096 3116.9653 3119.5981 3123.1599 3123.7562 3125.3772 3128.9037 3132.6380 3135.6346 3179.2869 3211.7303 3310.6302 2.6603 2.2040 1.3094 3.4763 2.7736 3.4487 2.6226 2.4386 1.3639 1.4321 1.3152 1.3268 2.1195 1.4125 2.1260 4.9823 2.3939 2.6526 2.7197 3.1217 2.7642 4.3340 7.3205 4.2639 5.6316 3.1397 1.4827 2.5372 2.3437 1.1677 1.1680 1.3083 1.3828 1.6781 2.7857 2.5175 2.9335 1.9151 2.8170 2.1007 1.9267 1.3203 1.8184 1.8729 1.9404 3.5410 3.1936 2.5183 1.2936 1.2810 1.9314 1.2247 1.2297 4.6155 1.2133 1.2694 1.3476 1.0480 1.0672 1.3660 1.0448 1.0444 1.0441 1.0597 1.0559 1.0517 1.0507 2.5604 5.0259 1.0365 1.0374 1.0567 1.0421 1.0518 1.0861 1.0335 1.1025 1.1007 1.1022 1.1019 1.1024 1.1011 1.1020 1.1011 1.1070 1.1047 1.1006 0.0006 0.0013 0.0012 0.0075 0.0146 0.0214 0.0381 0.0372 0.0296 0.0376 0.0394 0.0467 0.0758 0.0518 0.0817 0.2258 0.1881 0.2495 0.2850 0.4765 0.5169 1.0536 2.1200 1.2904 1.9149 1.3554 0.6482 1.1299 1.1884 0.6047 0.6144 0.7591 0.8056 0.9845 1.7628 1.6732 1.9933 1.3520 2.0136 1.5065 1.4811 1.0443 1.5141 1.6010 1.7039 3.4848 3.2261 2.6866 1.4025 1.4048 2.1282 1.4401 1.4547 5.4847 1.4690 1.5412 1.7007 1.3835 1.4141 1.8133 1.3882 1.3981 1.4069 1.4302 1.4400 1.4376 1.4373 3.5920 7.4062 5.6492 5.6605 5.7788 5.7029 5.7671 6.1061 5.8218 6.3112 6.3115 6.3343 6.3349 6.3447 6.3511 6.3719 6.3787 6.5926 6.7141 7.1075 0.0068 3.7771 0.0229 8.8323 0.4431 3.3668 0.2029 0.1380 0.0793 1.3729 0.1109 0.8467 1.2589 0.1773 0.0526 1.2649 1.8699 3.7766 0.1509 2.7130 2.3358 0.0099 7.5381 4.8888 7.7626 37.8937 14.1815 5.5035 56.7013 2.2150 2.4007 0.6767 0.3323 83.3149 24.6442 18.4260 0.1652 10.5143 3.9224 16.1301 8.3391 0.2129 34.8418 46.9047 49.1238 1.5085 16.0393 89.3396 2.8644 2.3515 45.3219 0.4107 6.4342 33.9688 0.6499 2.6294 1.1333 1.7161 16.4731 28.2474 0.0632 1.1204 3.5353 5.5783 10.6684 19.7011 14.0239 3.7097 133.0195 40.5921 31.8485 61.2917 49.6676 30.3987 1.6150 36.9805 5.3128 91.7205 23.7576 42.8305 34.5894 63.1330 16.2288 88.7283 9.6676 0.9148 0.2819 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.03 0.04 0.01 0.03 0.04 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.04 0.05 0.01 0.03 0.06 0.02 0.05 0.06 0.01 0.05 0.04 -0.02 -0.06 -0.09 0.05 0.18 -0.12 -0.04 -0.15 0.13 0.08 0.25 -0.29 0.06 0.30 0.01 0.05 0.18 -0.13 -0.09 -0.33 0.16 -0.04 -0.14 0.13 -0.02 -0.06 0.29 -0.00 0.00 0.01 0.08 -0.09 -0.01 -0.09 0.01 -0.07 0.10 -0.14 -0.09 0.15 -0.12 0.06 0.07 -0.08 -0.02 -0.07 0.00 -0.06 -0.15 0.10 -0.07 -0.13 -0.05 -0.14 0.01 0.05 0.08 -0.04 -0.16 -0.23 0.00 0.02 0.03 0.01 0.06 0.09 -0.00 -0.03 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AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4861,1.431,.6046;1.4842,1.1634,.9025;3.7234,.8588,.8624;2.7313,2.5004,-.1667;4.0583,2.6196,-.3985;4.6483,1.6481,.2093;4.1352,-.3964,1.6827;1.804,3.4653,-.7249;1.3017,4.014,.0739;2.3839,4.1566,-1.3344;1.0639,2.9596,-1.3473;5.67,-.7807,1.7713;6.1472,-.6944,3.2333;5.9136,-2.1923,1.208;6.0254,.3147,3.6416;5.5926,-1.3856,3.879;7.2092,-.9554,3.3099;5.6204,-2.2656,.1552;6.9752,-2.4581,1.2741;5.3512,-2.9512,1.7646;3.048,-1.2899,2.4281;2.0881,-1.9636,1.4297;2.2732,-.4995,3.4979;1.4957,-1.2291,.8739;2.6307,-2.5673,.6943;1.3874,-2.6265,1.9507;1.579,-1.1538,4.0381;2.9483,-.0519,4.235;1.6849,.3139,3.0604;3.5727,-2.0991,2.9541;6.2607,-.0721,1.1807; Gaussian 16 GINC-IRENE3827 ZOUBRITL MeQHBiPr_retry ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4861,1.431,.6046;1.4842,1.1634,.9025;3.7234,.8588,.8623;2.7313,2.5004,-.1667;4.0583,2.6196,-.3985;4.6482,1.6481,.2093;4.1352,-.3964,1.6827;1.804,3.4653,-.7249;1.3017,4.014,.074;2.3839,4.1566,-1.3344;1.0639,2.9596,-1.3473;5.67,-.7807,1.7713;6.1472,-.6944,3.2333;5.9136,-2.1923,1.208;6.0254,.3147,3.6416;5.5926,-1.3856,3.879;7.2092,-.9554,3.3099;5.6204,-2.2656,.1552;6.9752,-2.4581,1.2741;5.3512,-2.9512,1.7646;3.048,-1.2899,2.4281;2.0881,-1.9636,1.4297;2.2732,-.4995,3.4979;1.4957,-1.2291,.8739;2.6307,-2.5673,.6943;1.3874,-2.6265,1.9507;1.579,-1.1538,4.0381;2.9483,-.0519,4.235;1.6849,.3139,3.0604;3.5727,-2.0991,2.9541;6.2607,-.0721,1.1807; NProcShared=64 Mem=60GB OldChk=MeQHBiPr_retry_DZ.chk Chk=MeQHBiPr_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBiPr_retry Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr_retry.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00042 0.00180 0.00209 0.00228 0.00232 0.00288 0.00690 0.00880 0.00989 0.01817 0.02083 0.03401 0.03642 0.03826 0.03958 0.03990 0.04292 0.04565 0.04585 0.04666 0.04695 0.04736 0.04748 0.04756 0.04800 0.05501 0.06093 0.06129 0.06435 0.10084 0.10177 0.10903 0.11755 0.11814 0.12033 0.12092 0.12468 0.12478 0.13402 0.13586 0.14372 0.14440 0.14523 0.15095 0.15171 0.15502 0.15741 0.16509 0.18128 0.18292 0.18817 0.19434 0.19690 0.21619 0.25555 0.26290 0.27806 0.28421 0.28686 0.28733 0.30055 0.30384 0.33221 0.33706 0.33734 0.33785 0.33878 0.33903 0.34008 0.34099 0.34170 0.34306 0.34542 0.34695 0.34707 0.34816 0.34915 0.35051 0.35833 0.36533 0.38234 0.39185 0.43678 0.44354 0.55367 0.60387 -1.09188496e-10 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 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-0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00007 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 -0.00000 -0.00000 -0.00000 -0.00009 0.00007 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00004 0.00001 -0.00008 -0.00001 -0.00009 0.00001 -0.00003 -0.00026 -0.00026 -0.00022 -0.00021 0.00001 0.00009 -0.00049 -0.00049 -0.00050 -0.00058 -0.00058 -0.00059 -0.00001 -0.00035 -0.00035 -0.00029 -0.00035 -0.00035 -0.00029 0.00034 0.00035 0.00029 0.00034 0.00035 0.00030 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00009 0.00008 0.00009 0.00012 0.00011 0.00012 0.00013 0.00012 0.00013 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 2.03579 2.61794 2.53054 2.60468 2.93918 2.54724 2.74122 2.43020 2.98860 3.00420 2.06077 2.05587 2.05951 2.90978 2.90680 2.06741 2.06819 2.07012 2.06975 2.06814 2.06983 2.06986 2.90874 2.90669 2.07323 2.06768 2.06800 2.06992 2.07001 2.06786 2.06705 2.31095 2.12406 1.84817 1.84659 2.30030 2.13627 1.92484 2.25604 2.10213 1.88045 1.92472 2.07739 2.11448 2.09131 1.92469 1.87610 1.91752 1.91256 1.91888 1.91362 1.91481 1.93721 1.91529 1.92720 1.88271 1.88559 1.95156 1.94647 1.92883 1.88161 1.87648 1.87562 1.95096 1.92948 1.94802 1.87632 1.88080 1.87490 1.94676 1.96677 1.88497 1.93948 1.85984 1.85974 1.95258 1.94848 1.93088 1.87325 1.87717 1.87799 1.93062 1.94820 1.95493 1.87811 1.87541 1.87295 3.13944 0.00545 0.00073 -3.13326 -3.14105 0.02111 -0.00195 -3.12298 0.00079 3.13567 3.13512 -0.00800 0.00219 -3.14092 0.00249 3.12562 1.20724 -2.99186 -0.91056 -1.91198 0.17211 2.25341 -0.00198 2.03052 -2.11801 -0.03510 -1.10957 1.02509 3.10800 1.13293 -1.06271 -3.11215 -2.01020 2.07735 0.02790 -1.04539 1.06292 -3.13504 3.09719 -1.07768 1.00755 1.04031 -3.13457 -1.04934 1.05498 -3.13871 -1.05296 -3.10076 -1.01127 1.07449 -1.04564 1.04385 3.12961 -1.13175 0.96795 3.05886 1.07887 -3.10461 -1.01371 3.09813 -1.08535 1.00555 -3.05557 -0.96488 1.13588 1.02805 3.11874 -1.06369 -0.99127 1.09942 -3.08301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001237 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.146000e-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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0773 1.3854 1.3391 1.3783 1.5553 1.3479 1.4506 1.286 1.5815 1.5898 1.0905 1.0879 1.0898 1.5398 1.5382 1.094 1.0944 1.0955 1.0953 1.0944 1.0953 1.0953 1.5392 1.5382 1.0971 1.0942 1.0943 1.0954 1.0954 1.0943 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.4071 121.7002 105.8925 105.8018 131.7972 122.3996 110.2854 129.2615 120.4428 107.7417 110.2784 119.0259 121.151 119.8231 110.2769 107.4928 109.8655 109.5814 109.9435 109.6426 109.7151 110.9896 109.7381 110.4202 107.8721 108.0356 111.8162 111.5245 110.5137 107.8083 107.5142 107.4653 111.782 110.5507 111.6128 107.5054 107.7621 107.4237 111.5464 112.6836 108.0007 111.1237 106.561 106.5552 111.8752 111.6397 110.6313 107.3292 107.5532 107.6007 110.6161 111.624 112.0087 107.6076 107.453 107.3125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 179.8778 0.3112 0.0419 -179.5248 -179.9693 1.2137 -0.1117 -178.9287 0.0447 179.6621 179.6443 -0.4432 0.1381 -179.9493 0.1421 179.0798 69.1979 -171.3927 -52.1426 -109.5151 9.8944 129.1445 -0.1129 116.3603 -121.333 -1.9945 -63.5535 58.7532 178.0917 64.8928 -60.9086 -178.3301 -115.1953 119.0033 1.5817 -59.8974 60.9 -179.6253 177.4578 -61.7449 57.7299 59.6071 -179.5956 -60.1208 60.4447 -179.8362 -60.3313 -177.6592 -57.9401 61.5648 -59.909 59.8101 179.315 -64.8495 55.4549 175.2546 61.8079 -177.8877 -58.088 177.5024 -62.1933 57.6065 -175.0704 -55.2826 65.0822 58.9002 178.6881 -60.9471 -56.7978 62.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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. 31 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0.000000 1.078914 0.000000 1.387314 2.260128 0.000000 1.341170 2.118005 2.176660 0.000000 2.211558 3.230955 2.191377 1.352380 0.000000 2.208708 3.275142 1.380156 2.131300 1.288862 0.000000 2.687188 3.173204 1.555037 3.712474 3.665149 2.571796 0.000000 2.524128 2.837126 3.605104 1.449977 2.429744 3.502062 5.113043 0.000000 2.890723 2.974113 4.054740 2.095868 3.125151 4.100618 5.483420 1.091544 0.000000 3.346552 3.843505 4.182726 2.056034 2.458057 3.715208 5.735819 1.088924 1.781884 0.000000 2.858173 2.909378 4.045792 2.094006 3.159518 4.121958 5.465895 1.091328 1.785555 1.782021 0.000000 4.048431 4.696264 2.702509 4.812199 4.343661 3.063163 1.584659 6.261387 6.704614 6.694828 6.703075 0.000000 4.983079 5.534217 3.729464 5.782311 5.341868 4.108368 2.557646 7.199535 7.458500 7.652349 7.757150 1.540356 0.000000 5.023946 5.565411 3.771741 5.834222 5.401576 4.164995 2.571654 7.254866 7.814954 7.696177 7.522709 1.539170 2.529792 0.000000 4.795424 5.370751 3.649604 5.489221 5.050157 3.931320 2.813536 6.841940 6.980398 7.265071 7.516704 2.196479 1.095385 3.495683 0.000000 5.320246 5.677638 4.198995 6.297267 6.057403 4.854045 2.815376 7.686343 7.876893 8.257794 8.167227 2.194139 1.096509 2.808512 1.770503 0.000000 5.943220 6.562081 4.629631 6.639403 6.038319 4.790726 3.522833 8.064659 8.370518 8.425353 8.647674 2.183434 1.096288 2.761591 1.767704 1.767010 0.000000 4.867244 5.424420 3.722988 5.582529 5.158620 4.032972 2.834231 6.941319 7.621690 7.344245 7.093736 2.195202 3.495827 1.095373 4.356267 3.826445 3.767415 0.000000 5.977038 6.588184 4.663246 6.683785 6.090030 4.838322 3.533154 8.113161 8.690019 8.463946 8.436009 2.182723 2.763045 1.096314 3.767704 3.137994 2.541129 1.767651 0.000000 5.362674 5.712040 4.240355 6.349342 6.114295 4.905823 2.830661 7.742872 8.232314 8.302429 7.937436 2.193763 2.807806 1.096411 3.826716 2.641931 3.134205 1.769993 1.766627 0.000000 3.323206 3.285010 2.743106 4.604268 4.928910 4.014429 1.592457 5.839528 6.059866 6.652931 6.020609 2.750536 3.257051 3.242682 3.593357 2.930765 4.266802 3.568665 4.256693 2.916391 0.000000 3.515997 3.228159 3.310903 4.784296 5.313165 4.592179 2.590445 5.847738 6.179634 6.721986 5.744443 3.787505 4.619508 3.838735 5.058144 4.314397 5.547708 3.767272 4.914460 3.425690 1.540091 0.000000 3.484687 3.181765 3.300619 4.757988 5.300663 4.589977 2.602402 5.811307 5.747906 6.711387 6.074800 3.820765 3.887959 4.621870 3.842195 3.456717 4.960609 5.049366 5.557861 4.299922 1.539270 2.540653 0.000000 2.851232 2.392769 3.053271 4.064348 4.795713 4.319607 2.883507 4.968781 5.307308 5.888280 4.760800 4.293148 5.243080 4.534070 5.528304 5.083310 6.217250 4.313225 5.629890 4.315611 2.197487 1.095203 2.832364 0.000000 4.001858 3.908458 3.600056 5.141274 5.489621 4.698422 2.820090 6.252167 6.742692 7.027620 6.096658 3.686253 4.724386 3.343955 5.340037 4.506777 5.513818 3.052813 4.384334 2.948588 2.193590 1.095298 3.501908 1.763868 0.000000 4.413848 3.933412 4.334595 5.707406 6.338289 5.651346 3.548967 6.666516 6.901116 7.602356 6.495061 4.666786 5.294676 4.607223 5.746319 4.789707 6.207500 4.612133 5.631061 3.981413 2.184451 1.096275 2.775310 1.767474 1.768543 0.000000 4.392356 3.900052 4.328338 5.688718 6.330002 5.650740 3.557486 6.638725 6.518991 7.596873 6.796151 4.691873 4.661297 5.279854 4.699366 4.023445 5.680592 5.713643 6.201577 4.757005 2.183691 2.778211 1.096302 3.166222 3.779527 2.561772 0.000000 3.948764 3.837483 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88456 0.24942 0.20152 0.18874 0.76243 0.54031 0.47231 0.45914 0.44192 0.20876 0.18721 0.26978 -0.05932 0.12804 0.09207 0.07603 0.01406 0.01091 0.01374 0.02460 0.01369 0.26999 0.47687 0.03307 -0.09795 0.01394 0.00546 0.00645 1.10448 0.88459 0.21123 0.22326 0.19772 0.75650 0.49090 0.52680 0.48882 0.51272 0.14903 0.23845 0.32061 0.17519 0.24998 0.10907 0.06141 0.00764 0.01617 0.00973 0.01702 0.02293 1.09539 0.89596 0.24404 0.26829 0.27753 0.86913 0.57477 0.61247 0.62957 0.61352 0.26882 0.38280 0.45865 -0.25623 -0.09539 -0.05981 -0.07614 0.00782 0.01041 0.00612 0.01427 0.01299 1.09596 0.89539 0.20898 0.27169 0.25162 0.93522 0.50766 0.60883 0.57286 0.81123 0.13533 0.32849 0.38035 -0.37907 0.04133 0.05925 0.04756 0.00889 0.01103 0.00954 0.01896 0.01103 1.09582 0.89545 0.31223 0.22031 0.21448 0.91610 0.68338 0.51758 0.50575 0.79740 0.40747 0.24274 0.33437 -0.00511 -0.02424 0.01202 -0.02359 0.00782 0.01026 0.00643 0.00913 0.01458 1.13279 0.85372 0.21861 0.15087 0.08829 0.66438 0.44210 0.31922 0.20200 0.31722 0.00776 0.01427 0.01881 0.26142 -0.06652 -0.03293 -0.01269 0.01357 0.02130 0.01654 0.03075 0.02779 1.10433 0.88494 0.21068 0.20577 0.22349 0.73909 0.50966 0.50079 0.53289 0.48771 0.25319 0.24423 0.31747 0.06613 0.00016 -0.00858 0.01901 0.00558 0.01457 0.01421 0.00539 0.01869 0.27114 0.47642 0.03079 -0.00411 0.00565 0.00729 0.00890 0.26973 0.46698 0.02720 -0.00042 0.00634 0.00714 0.00851 0.27108 0.47740 0.04072 -0.00105 0.00929 0.00548 0.00718 1.10430 0.88506 0.23034 0.20560 0.20043 0.72300 0.54590 0.50152 0.49636 0.49974 0.34205 0.30125 0.27485 -0.31446 0.06846 -0.00392 -0.04625 0.01236 0.00953 0.01343 0.01044 0.01072 1.10431 0.88498 0.21505 0.21717 0.20829 0.73137 0.50804 0.51151 0.50348 0.51026 0.35138 0.34296 0.26316 0.22088 0.00462 0.00744 0.00121 0.01003 0.00900 0.01190 0.01132 0.00448 1.10430 0.88498 0.21612 0.20807 0.21659 0.73130 0.50933 0.50291 0.51074 0.50761 0.35830 0.26930 0.32804 0.21052 0.01719 0.00231 -0.00489 0.01233 0.00404 0.00874 0.01061 0.01105 0.27174 0.48683 0.05408 0.00504 0.00500 0.01148 0.00578 0.27212 0.48230 0.06062 -0.01101 0.00702 0.00795 0.00723 0.27144 0.48182 0.06135 -0.00464 0.01209 0.00548 0.00456 0.27187 0.48702 0.05504 0.00136 0.00550 0.00475 0.01200 0.27154 0.48204 0.06202 -0.00523 0.01209 0.00509 0.00493 0.27216 0.48266 0.06113 -0.01030 0.00712 0.00818 0.00695 1.10431 0.88507 0.21463 0.21435 0.20606 0.72118 0.51600 0.51592 0.50607 0.50648 0.31689 0.33307 0.28622 -0.26379 -0.03203 0.00961 -0.07106 0.00774 0.01349 0.01508 0.00704 0.01308 1.10431 0.88497 0.21095 0.21519 0.21450 0.73221 0.50382 0.50875 0.50985 0.50407 0.31532 0.32273 0.30571 0.15521 0.00714 -0.04779 0.02744 0.00471 0.01265 0.01271 0.00231 0.01441 1.10431 0.88497 0.21257 0.21539 0.21286 0.73220 0.50560 0.51040 0.50644 0.50211 0.32552 0.31713 0.29725 0.16423 0.01350 0.01050 -0.03932 0.00470 0.01378 0.01158 0.00302 0.01371 0.27303 0.48358 0.07849 -0.00081 0.00712 0.00826 0.00694 0.27164 0.48490 0.05523 -0.01613 0.00665 0.00720 0.00852 0.27160 0.48260 0.06312 0.00048 0.00800 0.00774 0.00634 0.27167 0.48285 0.06334 0.00027 0.00794 0.00752 0.00661 0.27166 0.48574 0.05493 -0.01657 0.00761 0.00645 0.00829 0.27322 0.48487 0.08287 0.00739 0.00725 0.00918 0.00599 0.27501 0.47596 0.07674 -0.05483 0.00706 0.00912 0.00634 0.27373 0.46909 0.04485 0.02787 0.00770 0.00837 0.00690 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 C H C N N N B C H H H C C C H H H H H H C C C H H H H H H H H -0.284348 0.292169 -0.774229 0.245038 0.167863 -0.150397 0.310739 -0.349398 0.203910 0.214513 0.189900 -0.070683 -0.632850 -0.619495 0.160053 0.173775 0.167894 0.162461 0.167515 0.172089 -0.025417 -0.521149 -0.522438 0.143387 0.181976 0.160114 0.159789 0.181885 0.129234 0.204601 0.161499 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.382063 -0.372750 -0.366029 -0.349784 -0.345592 0.021365 0.035917 0.045298 0.048609 0.053306 1.657447 1.438476 1.814329 1.360921 1.600006 1.115185 0.143359 0.139636 0.774132 0.132283 5.404412951707D+02 -5.3011 0.6467 0.1707 5.3431 -117.4048 -77.2835 -81.5632 -11.2823 1.9284 -1.0120 -25.3210 14.8004 10.5206 -11.2823 1.9284 -1.0120 -1114.5995 -30.4158 -321.2210 -331.8608 -97.4246 -96.4923 -308.5433 -17.7254 -110.3755 3.8153 -9206.7390 -1711.3903 -1851.7404 -389.3371 -1276.6836 11.7161 330.9556 -1330.7716 350.4572 -1878.7237 -1696.9733 -592.9450 151.7516 -441.0656 18.2893 0 -542.8633652 4.573E-9 4.618E-7 -18.8255266,11.0037041,7.8218224,-8.3881332,1.4337019,-0.7524071 C01 [X(C9H18B1N3)] -2.0856047 0.2544436 0.0671543 -0.000000034 -0.000000705 -0.000000335 0.000000035 0.000000715 0.000000325 0.000000047 -0.000000320 0.000000151 0.000000249 -0.000000127 0.000000603 -0.000000364 -0.000000065 -0.000000564 -0.000000032 0.000000050 0.000000068 -0.000000355 -0.000000149 -0.000000107 0.000001187 0.000000997 -0.000000016 0.000000796 -0.000000137 0.000000207 -0.000000147 0.000000101 -0.000001016 0.000000616 -0.000000166 -0.000000275 -0.000000240 -0.000000328 -0.000000273 0.000000133 -0.000000344 -0.000000437 -0.000000520 -0.000000709 -0.000000122 0.000000508 -0.000000211 -0.000000369 0.000000096 -0.000000164 -0.000000167 0.000000138 -0.000000556 -0.000000485 -0.000000786 -0.000000495 0.000000011 -0.000000535 -0.000000748 -0.000000285 -0.000000640 -0.000000344 0.000000122 0.000000051 0.000000217 0.000000287 -0.000000439 -0.000000007 0.000000451 0.000000107 0.000000617 0.000000156 0.000000126 0.000001092 0.000000427 -0.000000817 0.000000158 0.000000530 -0.000000469 0.000000641 0.000000790 0.000000153 0.000000762 0.000000514 0.000000652 0.000000459 0.000000202 0.000000397 0.000000573 -0.000000057 -0.000000072 0.000000124 0.000000306 0.000000154 -0.000000930 -0.000000642 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4916,1.4334,.6048;1.4914,1.165,.9017;3.7275,.8628,.8622;2.7342,2.5014,-.1657;4.057,2.6212,-.3954;4.649,1.6531,.2095;4.1385,-.3952,1.6793;1.8029,3.4715,-.7098;1.3904,4.0887,.0891;2.3541,4.0985,-1.4073;.9984,2.9579,-1.2358;5.6685,-.7847,1.7706;6.1429,-.6878,3.2323;5.9103,-2.2008,1.2207;6.0225,.3236,3.6327;5.5875,-1.3734,3.8814;7.2038,-.9487,3.3096;5.6186,-2.2834,.1691;6.9712,-2.4642,1.29;5.348,-2.9536,1.7836;3.0502,-1.2865,2.4198;2.0997,-1.9665,1.4181;2.2646,-.5013,3.4839;1.4964,-1.2372,.8691;2.6485,-2.5581,.6789;1.4106,-2.6415,1.9371;1.5875,-1.1656,4.0318;2.9319,-.0334,4.2141;1.6574,.2937,3.0415;3.5746,-2.0917,2.9493;6.2641,-.0847,1.1772; Gaussian 16 GINC-IRENE3827 ZOUBRITL MeQHBiPr_retry ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4916,1.4334,.6048;1.4914,1.165,.9017;3.7275,.8628,.8622;2.7342,2.5014,-.1657;4.057,2.6212,-.3954;4.649,1.6531,.2095;4.1385,-.3952,1.6793;1.8029,3.4715,-.7098;1.3904,4.0887,.0891;2.3541,4.0985,-1.4073;.9984,2.9579,-1.2358;5.6685,-.7847,1.7706;6.1429,-.6878,3.2323;5.9103,-2.2008,1.2207;6.0225,.3236,3.6327;5.5875,-1.3734,3.8814;7.2038,-.9487,3.3096;5.6186,-2.2834,.1691;6.9712,-2.4642,1.29;5.348,-2.9536,1.7836;3.0502,-1.2865,2.4198;2.0997,-1.9665,1.4181;2.2646,-.5013,3.4839;1.4964,-1.2372,.8691;2.6485,-2.5581,.6789;1.4106,-2.6415,1.9371;1.5875,-1.1656,4.0318;2.9319,-.0334,4.2141;1.6574,.2937,3.0415;3.5746,-2.0917,2.9493;6.2641,-.0847,1.1772; MeQHBiPr_retry 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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0773 1.3854 1.3391 1.3783 1.5553 1.3479 1.4506 1.286 1.5815 1.5898 1.0905 1.0879 1.0898 1.5398 1.5382 1.094 1.0944 1.0955 1.0953 1.0944 1.0953 1.0953 1.5392 1.5382 1.0971 1.0942 1.0943 1.0954 1.0954 1.0943 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.4071 121.7002 105.8925 105.8018 131.7972 122.3996 110.2854 129.2615 120.4428 107.7417 110.2784 119.0259 121.151 119.8231 110.2769 107.4928 109.8655 109.5814 109.9435 109.6426 109.7151 110.9896 109.7381 110.4202 107.8721 108.0356 111.8162 111.5245 110.5137 107.8083 107.5142 107.4653 111.782 110.5507 111.6128 107.5054 107.7621 107.4237 111.5464 112.6836 108.0007 111.1237 106.561 106.5552 111.8752 111.6397 110.6313 107.3292 107.5532 107.6007 110.6161 111.624 112.0087 107.6076 107.453 107.3125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 179.8778 0.3112 0.0419 -179.5248 -179.9693 1.2137 -0.1117 -178.9287 0.0447 179.6621 179.6443 -0.4432 0.1381 -179.9493 0.1421 179.0798 69.1979 -171.3927 -52.1426 -109.5151 9.8944 129.1445 -0.1129 116.3603 -121.333 -1.9945 -63.5535 58.7532 178.0917 64.8928 -60.9086 -178.3301 -115.1953 119.0033 1.5817 -59.8974 60.9 -179.6253 177.4578 -61.7449 57.7299 59.6071 -179.5956 -60.1208 60.4447 -179.8362 -60.3313 -177.6592 -57.9401 61.5648 -59.909 59.8101 179.315 -64.8495 55.4549 175.2546 61.8079 -177.8877 -58.088 177.5024 -62.1933 57.6065 -175.0704 -55.2826 65.0822 58.9002 178.6881 -60.9471 -56.7978 62.99 -176.6452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00026 0.00171 0.00199 0.00216 0.00235 0.00277 0.00619 0.00886 0.00954 0.01783 0.02053 0.03412 0.03598 0.03826 0.03940 0.03959 0.04264 0.04449 0.04487 0.04563 0.04596 0.04623 0.04644 0.04657 0.04693 0.05443 0.05999 0.06012 0.06361 0.09940 0.10107 0.10816 0.11593 0.11703 0.11741 0.11806 0.12235 0.12272 0.13338 0.13429 0.14177 0.14250 0.14655 0.14875 0.14934 0.15265 0.15494 0.16307 0.18008 0.18134 0.18598 0.19292 0.19599 0.21494 0.25237 0.26150 0.27310 0.28084 0.28266 0.28490 0.29794 0.30171 0.32859 0.33172 0.33209 0.33221 0.33336 0.33362 0.33475 0.33543 0.33705 0.33830 0.34118 0.34249 0.34265 0.34326 0.34433 0.34691 0.35288 0.36005 0.37651 0.38596 0.42807 0.43827 0.54677 0.59065 Angle between quadratic step and forces= 80.67 degrees. 1 2 0.00043376 0.00000010 0.00000006 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 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 2.03578 2.61794 2.53054 2.60468 2.93917 2.54724 2.74122 2.43020 2.98860 3.00420 2.06077 2.05587 2.05951 2.90977 2.90681 2.06741 2.06819 2.07012 2.06975 2.06814 2.06983 2.06986 2.90874 2.90670 2.07323 2.06767 2.06800 2.06992 2.07000 2.06786 2.06705 2.31094 2.12407 1.84817 1.84659 2.30029 2.13628 1.92484 2.25604 2.10212 1.88045 1.92472 2.07739 2.11448 2.09131 1.92469 1.87610 1.91751 1.91256 1.91888 1.91362 1.91489 1.93713 1.91529 1.92720 1.88272 1.88558 1.95156 1.94647 1.92883 1.88161 1.87648 1.87562 1.95096 1.92947 1.94801 1.87632 1.88080 1.87490 1.94685 1.96670 1.88497 1.93948 1.85984 1.85974 1.95259 1.94848 1.93088 1.87325 1.87716 1.87799 1.93061 1.94821 1.95492 1.87811 1.87541 1.87296 3.13946 0.00543 0.00073 -3.13330 -3.14106 0.02118 -0.00195 -3.12289 0.00078 3.13569 3.13538 -0.00774 0.00241 -3.14071 0.00248 3.12553 1.20773 -2.99137 -0.91006 -1.91140 0.17269 2.25400 -0.00197 2.03087 -2.11766 -0.03481 -1.10922 1.02544 3.10829 1.13259 -1.06306 -3.11245 -2.01054 2.07700 0.02761 -1.04541 1.06290 -3.13505 3.09722 -1.07765 1.00758 1.04034 -3.13453 -1.04931 1.05496 -3.13873 -1.05298 -3.10074 -1.01125 1.07451 -1.04561 1.04388 3.12964 -1.13184 0.96787 3.05877 1.07875 -3.10473 -1.01383 3.09800 -1.08548 1.00542 -3.05556 -0.96486 1.13590 1.02800 3.11870 -1.06373 -0.99131 1.09938 -3.08304 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 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 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -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 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00011 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00013 0.00011 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00000 0.00007 0.00001 -0.00005 -0.00001 -0.00007 0.00001 -0.00005 -0.00030 -0.00030 -0.00023 -0.00022 0.00002 0.00007 -0.00023 -0.00023 -0.00023 -0.00029 -0.00029 -0.00029 -0.00002 -0.00050 -0.00050 -0.00041 -0.00050 -0.00050 -0.00041 0.00046 0.00047 0.00039 0.00046 0.00047 0.00040 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00012 0.00010 0.00011 0.00016 0.00015 0.00016 0.00017 0.00016 0.00017 0.00001 0.00000 0.00001 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 2.03578 2.61794 2.53054 2.60468 2.93918 2.54724 2.74122 2.43020 2.98860 3.00419 2.06077 2.05587 2.05951 2.90978 2.90680 2.06741 2.06819 2.07012 2.06975 2.06814 2.06983 2.06986 2.90875 2.90669 2.07323 2.06768 2.06800 2.06992 2.07001 2.06786 2.06704 2.31095 2.12406 1.84817 1.84659 2.30030 2.13627 1.92485 2.25604 2.10213 1.88045 1.92472 2.07740 2.11448 2.09131 1.92469 1.87611 1.91752 1.91256 1.91888 1.91362 1.91478 1.93724 1.91529 1.92720 1.88271 1.88559 1.95156 1.94646 1.92882 1.88162 1.87648 1.87563 1.95096 1.92948 1.94802 1.87632 1.88080 1.87489 1.94672 1.96681 1.88498 1.93948 1.85984 1.85975 1.95257 1.94848 1.93088 1.87325 1.87717 1.87799 1.93062 1.94820 1.95493 1.87811 1.87540 1.87295 3.13944 0.00548 0.00073 -3.13323 -3.14105 0.02114 -0.00196 -3.12296 0.00079 3.13564 3.13508 -0.00804 0.00218 -3.14093 0.00250 3.12560 1.20750 -2.99159 -0.91029 -1.91169 0.17240 2.25370 -0.00199 2.03037 -2.11816 -0.03522 -1.10972 1.02493 3.10787 1.13305 -1.06258 -3.11205 -2.01008 2.07747 0.02800 -1.04538 1.06294 -3.13502 3.09719 -1.07768 1.00754 1.04030 -3.13457 -1.04935 1.05500 -3.13870 -1.05294 -3.10077 -1.01128 1.07448 -1.04565 1.04384 3.12960 -1.13172 0.96797 3.05888 1.07891 -3.10458 -1.01367 3.09818 -1.08532 1.00559 -3.05555 -0.96486 1.13590 1.02810 3.11879 -1.06364 -0.99123 1.09946 -3.08296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001553 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.471160e-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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 21 21 21 22 22 22 23 23 23 2 3 4 6 7 5 8 6 12 21 9 10 11 13 14 31 15 16 17 18 19 20 22 23 30 24 25 26 27 28 29 1.0773 1.3854 1.3391 1.3783 1.5553 1.3479 1.4506 1.286 1.5815 1.5898 1.0905 1.0879 1.0898 1.5398 1.5382 1.094 1.0944 1.0955 1.0953 1.0944 1.0953 1.0953 1.5392 1.5382 1.0971 1.0942 1.0943 1.0954 1.0954 1.0943 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 7 7 7 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 21 21 9 10 11 10 11 11 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 22 23 30 23 30 30 24 25 26 25 26 26 27 28 29 28 29 29 132.4071 121.7002 105.8925 105.8018 131.7972 122.3996 110.2854 129.2615 120.4428 107.7417 110.2784 119.0259 121.151 119.8231 110.2769 107.4928 109.8655 109.5814 109.9435 109.6426 109.7151 110.9896 109.7381 110.4202 107.8721 108.0356 111.8162 111.5245 110.5137 107.8083 107.5142 107.4653 111.782 110.5507 111.6128 107.5054 107.7621 107.4237 111.5464 112.6836 108.0007 111.1237 106.561 106.5552 111.8752 111.6397 110.6313 107.3292 107.5532 107.6007 110.6161 111.624 112.0087 107.6076 107.453 107.3125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 21 21 21 3 3 3 12 12 12 7 7 7 14 14 14 31 31 31 7 7 7 13 13 13 31 31 31 7 7 7 23 23 23 30 30 30 7 7 7 22 22 22 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 21 12 21 6 6 9 10 11 9 10 11 3 13 14 31 13 14 31 22 23 30 22 23 30 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 179.8778 0.3112 0.0419 -179.5248 -179.9693 1.2137 -0.1117 -178.9287 0.0447 179.6621 179.6443 -0.4432 0.1381 -179.9493 0.1421 179.0798 69.1979 -171.3927 -52.1426 -109.5151 9.8944 129.1445 -0.1129 116.3603 -121.333 -1.9945 -63.5535 58.7532 178.0917 64.8928 -60.9086 -178.3301 -115.1953 119.0033 1.5817 -59.8974 60.9 -179.6253 177.4578 -61.7449 57.7299 59.6071 -179.5956 -60.1208 60.4447 -179.8362 -60.3313 -177.6592 -57.9401 61.5648 -59.909 59.8101 179.315 -64.8495 55.4549 175.2546 61.8079 -177.8877 -58.088 177.5024 -62.1933 57.6065 -175.0704 -55.2826 65.0822 58.9002 178.6881 -60.9471 -56.7978 62.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077290 0.000000 1.385352 2.256706 0.000000 1.339104 2.114203 2.174487 0.000000 2.204937 3.222608 2.186848 1.347942 0.000000 2.204307 3.269216 1.378339 2.127727 1.286007 0.000000 2.685236 3.169486 1.555344 3.710333 3.661953 2.572215 0.000000 2.521126 2.830844 3.602807 1.450593 2.429526 3.500303 5.110144 0.000000 2.920437 3.036177 4.057793 2.095200 3.081994 4.070041 5.494132 1.090512 0.000000 3.342158 3.831594 4.184056 2.058277 2.470994 3.722987 5.736200 1.087917 1.779889 0.000000 2.818081 2.833122 4.029762 2.089598 3.189758 4.137472 5.440693 1.089846 1.785428 1.780015 0.000000 4.046236 4.690894 2.703188 4.812340 4.346179 3.069069 1.581499 6.261826 6.699227 6.702974 6.697448 0.000000 4.973428 5.522721 3.722329 5.773797 5.334854 4.104657 2.552458 7.188496 7.435053 7.667358 7.727910 1.539784 0.000000 5.027365 5.563893 3.778765 5.841330 5.412828 4.179189 2.570998 7.264452 7.827352 7.696346 7.534818 1.538219 2.527810 0.000000 4.781941 5.356925 3.637775 5.475746 5.036668 3.920727 2.807485 6.824279 6.941810 7.287509 7.475518 2.195739 1.094437 3.493314 0.000000 5.310301 5.665702 4.192387 6.287726 6.049077 4.850096 2.811756 7.673031 7.863333 8.268441 8.124441 2.192880 1.095461 2.805022 1.769509 0.000000 5.932571 6.549584 4.621284 6.630163 6.031109 4.786099 3.515759 8.053769 8.339218 8.440533 8.627262 2.180030 1.095266 2.757596 1.766036 1.766308 0.000000 4.876745 5.427871 3.735701 5.597036 5.178103 4.054307 2.834940 6.960649 7.647694 7.339637 7.126800 2.193906 3.493399 1.094410 4.353880 3.822323 3.762551 0.000000 5.977282 6.584073 4.666265 6.688006 6.098788 4.848919 3.529439 8.120527 8.690674 8.465331 8.453018 2.179148 2.759414 1.095307 3.763066 3.133677 2.535674 1.765947 0.000000 5.366060 5.710861 4.247376 6.355278 6.123212 4.918106 2.831873 7.750248 8.253947 8.299219 7.936103 2.192491 2.804427 1.095323 3.822933 2.637303 3.129292 1.768855 1.765759 0.000000 3.317288 3.277848 2.739444 4.597127 4.920361 4.010380 1.589754 5.829972 6.089316 6.643019 5.965616 2.743937 3.253261 3.233324 3.591437 2.929493 4.261304 3.557605 4.247148 2.909340 0.000000 3.517718 3.231532 3.311132 4.782611 5.307259 4.589225 2.587261 5.846984 6.239720 6.695628 5.701356 3.775907 4.612386 3.822935 5.053475 4.310988 5.537678 3.747445 4.898574 3.414629 1.539237 0.000000 3.476218 3.168951 3.297589 4.749403 5.292657 4.587876 2.603702 5.795102 5.775553 6.714921 5.987105 3.821316 3.890921 4.615373 3.850220 3.458357 4.962490 5.041154 5.551443 4.290983 1.538159 2.538044 0.000000 2.862244 2.402438 3.063935 4.071889 4.800305 4.327541 2.888939 4.975771 5.383727 5.864053 4.719887 4.292314 5.241807 4.531514 5.528046 5.082311 6.214003 4.310097 5.626375 4.314758 2.195782 1.094166 2.822995 0.000000 3.995281 3.905104 3.591733 5.130275 5.473905 4.685783 2.810558 6.244930 6.790438 6.982051 6.067531 3.668448 4.714779 3.325804 5.330438 4.505285 5.501095 3.026097 4.366753 2.943523 2.192981 1.094337 3.499427 1.762976 0.000000 4.421328 3.945579 4.336270 5.711654 6.335608 5.649340 3.543124 6.672895 6.979249 7.583001 6.449004 4.648166 5.281068 4.577684 5.739067 4.778629 6.189596 4.578391 5.600986 3.952794 2.181101 1.095356 2.775337 1.766330 1.767004 0.000000 4.395068 3.903641 4.328976 5.690437 6.327610 5.650455 3.554592 6.635605 6.571995 7.608025 6.715513 4.681102 4.649637 5.259329 4.695306 4.008202 5.666692 5.693826 6.179656 4.732126 2.179989 2.781234 1.095399 3.164883 3.782418 2.568556 0.000000 3.920797 3.805676 3.559688 5.064324 5.436982 4.672224 2.830562 6.148438 6.031860 7.000461 6.510615 3.744942 3.420954 4.746521 3.164999 2.993127 4.461550 5.351946 5.547596 4.502588 2.191776 3.499627 1.094265 3.833981 4.353452 3.781755 1.767059 0.000000 2.816478 2.316369 3.059158 4.039791 4.794582 4.337980 2.913066 4.918493 4.815588 5.895238 5.082123 4.343666 4.595586 5.255985 4.405023 4.350922 5.690184 5.530244 6.237849 5.074287 2.196231 2.817753 1.093835 2.662594 3.833690 3.145805 1.764965 1.762462 0.000000 4.369876 4.374716 3.620532 5.613050 5.799257 4.762767 2.192927 6.890304 7.151794 7.667303 7.046283 2.735323 2.940641 2.907829 3.506150 2.331649 3.821975 3.456021 3.798556 2.290599 1.097107 2.129690 2.128675 3.062070 2.495974 2.451505 2.444996 2.499933 3.061755 0.000000 4.106530 4.941208 2.726027 4.577273 3.829643 2.562112 2.206057 6.009046 6.507923 6.282174 6.542701 1.094027 2.145179 2.145941 2.500951 3.071089 2.485340 2.503433 2.484970 3.072095 3.649367 4.576174 4.635761 4.914640 4.408948 5.538151 5.584562 4.508781 4.984006 3.794960 0.000000 1.1375346 0.5016325 0.4111148 1 -542.863365221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.85D-14 1.04D-09 XBig12= 6.19D+01 2.62D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.85D-14 1.04D-09 XBig12= 8.88D+00 4.04D-01. 93 vectors produced by pass 2 Test12= 1.85D-14 1.04D-09 XBig12= 1.55D-01 5.83D-02. 93 vectors produced by pass 3 Test12= 1.85D-14 1.04D-09 XBig12= 1.56D-03 5.72D-03. 93 vectors produced by pass 4 Test12= 1.85D-14 1.04D-09 XBig12= 1.40D-05 3.82D-04. 93 vectors produced by pass 5 Test12= 1.85D-14 1.04D-09 XBig12= 8.38D-08 2.16D-05. 93 vectors produced by pass 6 Test12= 1.85D-14 1.04D-09 XBig12= 4.97D-10 1.68D-06. 26 vectors produced by pass 7 Test12= 1.85D-14 1.04D-09 XBig12= 2.72D-12 1.35D-07. 3 vectors produced by pass 8 Test12= 1.85D-14 1.04D-09 XBig12= 1.56D-14 1.28D-08. 1 vectors produced by pass 9 Test12= 1.85D-14 1.04D-09 XBig12= 1.05D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 681 with 96 vectors. Isotropic polarizability for W= 0.000000 158.67 Bohr**3. 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2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88456 0.24942 0.20152 0.18874 0.76243 0.54031 0.47231 0.45914 0.44192 0.20876 0.18721 0.26978 -0.05932 0.12804 0.09207 0.07603 0.01406 0.01091 0.01374 0.02460 0.01369 0.26999 0.47687 0.03307 -0.09795 0.01394 0.00546 0.00645 1.10448 0.88459 0.21123 0.22326 0.19772 0.75650 0.49090 0.52680 0.48882 0.51272 0.14903 0.23845 0.32061 0.17519 0.24998 0.10907 0.06141 0.00764 0.01617 0.00973 0.01702 0.02293 1.09539 0.89596 0.24404 0.26829 0.27753 0.86913 0.57477 0.61247 0.62957 0.61352 0.26882 0.38280 0.45865 -0.25623 -0.09539 -0.05981 -0.07614 0.00782 0.01041 0.00612 0.01427 0.01299 1.09596 0.89539 0.20898 0.27169 0.25162 0.93522 0.50766 0.60883 0.57286 0.81123 0.13533 0.32849 0.38035 -0.37907 0.04133 0.05925 0.04756 0.00889 0.01103 0.00954 0.01896 0.01103 1.09582 0.89545 0.31223 0.22031 0.21448 0.91610 0.68338 0.51758 0.50575 0.79740 0.40747 0.24274 0.33437 -0.00511 -0.02424 0.01202 -0.02359 0.00782 0.01026 0.00643 0.00913 0.01458 1.13279 0.85372 0.21861 0.15087 0.08829 0.66438 0.44210 0.31922 0.20200 0.31722 0.00776 0.01427 0.01881 0.26142 -0.06652 -0.03293 -0.01269 0.01357 0.02130 0.01654 0.03075 0.02779 1.10433 0.88494 0.21068 0.20577 0.22349 0.73909 0.50966 0.50079 0.53289 0.48771 0.25319 0.24423 0.31747 0.06613 0.00016 -0.00858 0.01901 0.00558 0.01457 0.01421 0.00539 0.01869 0.27114 0.47642 0.03079 -0.00411 0.00565 0.00729 0.00890 0.26973 0.46698 0.02720 -0.00042 0.00634 0.00714 0.00851 0.27108 0.47740 0.04072 -0.00105 0.00929 0.00548 0.00718 1.10430 0.88506 0.23034 0.20560 0.20043 0.72300 0.54590 0.50152 0.49636 0.49974 0.34205 0.30125 0.27485 -0.31446 0.06846 -0.00392 -0.04625 0.01236 0.00953 0.01343 0.01044 0.01072 1.10431 0.88498 0.21505 0.21717 0.20829 0.73137 0.50804 0.51151 0.50348 0.51026 0.35138 0.34296 0.26316 0.22088 0.00462 0.00744 0.00121 0.01003 0.00900 0.01190 0.01132 0.00448 1.10430 0.88498 0.21612 0.20807 0.21659 0.73130 0.50933 0.50291 0.51074 0.50761 0.35830 0.26930 0.32804 0.21052 0.01719 0.00231 -0.00489 0.01233 0.00404 0.00874 0.01061 0.01105 0.27174 0.48683 0.05408 0.00504 0.00500 0.01148 0.00578 0.27212 0.48230 0.06062 -0.01101 0.00702 0.00795 0.00723 0.27144 0.48182 0.06135 -0.00464 0.01209 0.00548 0.00456 0.27187 0.48702 0.05504 0.00136 0.00550 0.00475 0.01200 0.27154 0.48204 0.06202 -0.00523 0.01209 0.00509 0.00493 0.27216 0.48266 0.06113 -0.01030 0.00712 0.00818 0.00695 1.10431 0.88507 0.21463 0.21435 0.20606 0.72118 0.51600 0.51592 0.50607 0.50648 0.31689 0.33307 0.28622 -0.26379 -0.03203 0.00961 -0.07106 0.00774 0.01349 0.01508 0.00704 0.01308 1.10431 0.88497 0.21095 0.21519 0.21450 0.73221 0.50382 0.50875 0.50985 0.50407 0.31532 0.32273 0.30571 0.15521 0.00714 -0.04779 0.02744 0.00471 0.01265 0.01271 0.00231 0.01441 1.10431 0.88497 0.21257 0.21539 0.21286 0.73220 0.50560 0.51040 0.50644 0.50211 0.32552 0.31713 0.29725 0.16423 0.01350 0.01050 -0.03932 0.00470 0.01378 0.01158 0.00302 0.01371 0.27303 0.48358 0.07849 -0.00081 0.00712 0.00826 0.00694 0.27164 0.48490 0.05523 -0.01613 0.00665 0.00720 0.00852 0.27160 0.48260 0.06312 0.00048 0.00800 0.00774 0.00634 0.27167 0.48285 0.06334 0.00027 0.00794 0.00752 0.00661 0.27166 0.48574 0.05493 -0.01657 0.00761 0.00645 0.00829 0.27322 0.48487 0.08287 0.00739 0.00725 0.00918 0.00599 0.27501 0.47596 0.07674 -0.05483 0.00706 0.00912 0.00634 0.27373 0.46909 0.04485 0.02787 0.00770 0.00837 0.00690 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 C H C N N N B C H H H C C C H H H H H H C C C H H H H H H H H -0.284348 0.292169 -0.774229 0.245038 0.167863 -0.150396 0.310739 -0.349398 0.203910 0.214513 0.189900 -0.070683 -0.632850 -0.619495 0.160053 0.173775 0.167894 0.162461 0.167515 0.172089 -0.025417 -0.521149 -0.522438 0.143387 0.181976 0.160114 0.159789 0.181885 0.129234 0.204601 0.161499 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 21 22 23 C C N N N B C C C C C C C 0.007821 -0.774229 0.245038 0.167863 -0.150396 0.310739 0.258925 0.090816 -0.131129 -0.117430 0.179184 -0.035672 -0.051530 -0.00000 165.237 -13.110 166.494 4.935 -24.205 144.272 158.333 -5.841 152.289 0.534 -16.831 138.296 -16.4548 -8.7599 -0.0005 0.0003 0.0005 5.5322 17.0596 34.7223 47.6757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0129 34.4915 47.3552 56.1434 93.8073 104.7541 156.0989 160.7255 187.6569 210.8503 225.9890 241.2974 243.8655 247.0319 254.1672 275.9456 365.4978 400.5000 420.9836 509.3040 561.2582 639.8435 698.1840 713.1875 755.5133 852.5602 862.2437 866.0213 922.7211 934.8237 938.6126 986.4257 989.0400 990.8275 1032.2682 1061.3941 1066.6324 1091.5334 1094.1252 1098.2166 1137.0606 1154.1963 1181.1233 1197.9386 1215.6993 1282.5043 1299.8826 1335.2354 1349.2513 1355.5840 1361.0396 1397.0589 1401.7233 1408.4396 1416.5523 1422.0524 1455.0012 1482.9325 1487.5407 1489.9963 1490.0700 1493.2872 1496.7184 1500.2740 1506.1074 1509.0542 1509.2176 1532.7714 1568.2936 3022.4495 3023.5705 3027.3720 3028.0901 3032.7882 3067.5717 3075.0235 3091.7045 3094.7528 3096.5477 3097.0974 3099.6409 3103.9627 3106.7387 3110.8009 3157.5540 3186.6816 3287.1893 2.6423 3.1348 1.2218 2.6948 2.7796 3.4576 2.2259 2.7451 1.3636 1.3024 1.2939 1.2473 2.2055 1.5875 2.4740 4.9334 2.3998 2.6455 2.7372 3.1035 2.7528 4.2375 7.1323 4.2897 6.0011 3.1426 1.4720 2.5402 2.3431 1.1680 1.1699 1.3030 1.3701 1.6913 2.8147 2.5553 3.0103 1.9577 2.6230 2.2996 1.9280 1.3301 1.8186 1.8847 1.9997 3.5836 3.5327 2.2343 1.3048 1.2677 1.8513 1.2159 1.2204 4.5152 1.2142 1.2851 1.3427 1.0469 1.0439 1.0433 1.4580 1.0444 1.0426 1.0665 1.0491 1.0496 1.0602 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AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4916,1.4334,.6048;1.4914,1.165,.9017;3.7275,.8628,.8622;2.7342,2.5014,-.1657;4.057,2.6212,-.3954;4.649,1.6531,.2095;4.1385,-.3952,1.6793;1.8029,3.4715,-.7098;1.3904,4.0887,.0891;2.3541,4.0985,-1.4073;.9984,2.9579,-1.2358;5.6685,-.7847,1.7706;6.1429,-.6878,3.2323;5.9103,-2.2008,1.2207;6.0225,.3236,3.6327;5.5875,-1.3734,3.8814;7.2038,-.9487,3.3096;5.6186,-2.2834,.1691;6.9712,-2.4642,1.29;5.348,-2.9536,1.7836;3.0502,-1.2865,2.4198;2.0997,-1.9665,1.4181;2.2646,-.5013,3.4839;1.4964,-1.2372,.8691;2.6485,-2.5581,.6789;1.4106,-2.6415,1.9371;1.5875,-1.1656,4.0318;2.9319,-.0334,4.2141;1.6574,.2937,3.0415;3.5746,-2.0917,2.9493;6.2641,-.0847,1.1772; Gaussian 16 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 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 0 160.92739999999998 AuxInfo=1/0/N:13,14,22,23,8,1,12,21,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,11.2,12.2/rA:31nC3HC3NN2N2BCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s13;s14;s14;s14;s7;s21;s21;s22;s22;s22;s23;s23;s23;s21;s12;/rC:2.4916,1.4334,.6048;1.4914,1.165,.9017;3.7275,.8628,.8622;2.7342,2.5014,-.1657;4.057,2.6212,-.3954;4.649,1.6531,.2095;4.1385,-.3952,1.6793;1.8029,3.4715,-.7098;1.3904,4.0887,.0891;2.3541,4.0985,-1.4073;.9984,2.9579,-1.2358;5.6685,-.7847,1.7706;6.1429,-.6878,3.2323;5.9103,-2.2008,1.2207;6.0225,.3236,3.6327;5.5875,-1.3734,3.8814;7.2038,-.9487,3.3096;5.6186,-2.2834,.1691;6.9712,-2.4642,1.29;5.348,-2.9536,1.7836;3.0502,-1.2865,2.4198;2.0997,-1.9665,1.4181;2.2646,-.5013,3.4839;1.4964,-1.2372,.8691;2.6485,-2.5581,.6789;1.4106,-2.6415,1.9371;1.5875,-1.1656,4.0318;2.9319,-.0334,4.2141;1.6574,.2937,3.0415;3.5746,-2.0917,2.9493;6.2641,-.0847,1.1772; NProcShared=64 Mem=60GB OldChk=MeQHBiPr_retry.chk Chk=MeQHBiPr_retry_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBiPr_retry_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr_retry_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this 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0.04504 -0.01453 -0.00469 0.06968 -0.00143 0.00200 0.00465 -0.00013 -0.00137 -0.00165 0.06988 -0.02514 -0.00692 0.10636 -0.00335 0.00374 0.02108 0.00226 0.00182 -0.00135 0.04652 -0.03540 -0.00067 0.04547 0.00047 -0.02176 -0.12197 -0.03113 -0.06803 0.00010 -0.01127 -0.08775 0.00938 -0.00572 -0.00684 0.90909 -1.64773 0.12785 -3.55683 -0.00018 -0.00620 -0.00537 0.00015 0.00376 0.00001 -0.00102 -0.00205 0.00004 -0.00325 0.00034 0.00136 0.00083 0.00085 -0.00698 0.00059 0.00027 -0.00047 0.00055 -0.00147 0.00010 -0.00022 -0.00017 0.00036 0.00480 0.00070 -0.00011 0.00078 0.00037 0.00173 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88456 0.24942 0.20152 0.18874 0.76243 0.54031 0.47231 0.45914 0.44192 0.20876 0.18721 0.26978 -0.05932 0.12804 0.09207 0.07603 0.01406 0.01091 0.01374 0.02460 0.01369 0.26999 0.47687 0.03307 -0.09795 0.01394 0.00546 0.00645 1.10448 0.88459 0.21123 0.22326 0.19772 0.75650 0.49090 0.52680 0.48882 0.51272 0.14903 0.23845 0.32061 0.17519 0.24998 0.10907 0.06141 0.00764 0.01617 0.00973 0.01702 0.02293 1.09539 0.89596 0.24404 0.26829 0.27753 0.86913 0.57477 0.61247 0.62957 0.61352 0.26882 0.38280 0.45865 -0.25623 -0.09539 -0.05981 -0.07614 0.00782 0.01041 0.00612 0.01427 0.01299 1.09596 0.89539 0.20898 0.27169 0.25162 0.93522 0.50766 0.60883 0.57286 0.81123 0.13533 0.32849 0.38035 -0.37907 0.04133 0.05925 0.04756 0.00889 0.01103 0.00954 0.01896 0.01103 1.09582 0.89545 0.31223 0.22031 0.21448 0.91610 0.68338 0.51758 0.50575 0.79740 0.40747 0.24274 0.33437 -0.00511 -0.02424 0.01202 -0.02359 0.00782 0.01026 0.00643 0.00913 0.01458 1.13279 0.85372 0.21861 0.15087 0.08829 0.66438 0.44210 0.31922 0.20200 0.31722 0.00776 0.01427 0.01881 0.26142 -0.06652 -0.03293 -0.01269 0.01357 0.02130 0.01654 0.03075 0.02779 1.10433 0.88494 0.21068 0.20577 0.22349 0.73909 0.50966 0.50079 0.53289 0.48771 0.25319 0.24423 0.31747 0.06613 0.00016 -0.00858 0.01901 0.00558 0.01457 0.01421 0.00539 0.01869 0.27114 0.47642 0.03079 -0.00411 0.00565 0.00729 0.00890 0.26973 0.46698 0.02720 -0.00042 0.00634 0.00714 0.00851 0.27108 0.47740 0.04072 -0.00105 0.00929 0.00548 0.00718 1.10430 0.88506 0.23034 0.20560 0.20043 0.72300 0.54590 0.50152 0.49636 0.49974 0.34205 0.30125 0.27485 -0.31446 0.06846 -0.00392 -0.04625 0.01236 0.00953 0.01343 0.01044 0.01072 1.10431 0.88498 0.21505 0.21717 0.20829 0.73137 0.50804 0.51151 0.50348 0.51026 0.35138 0.34296 0.26316 0.22088 0.00462 0.00744 0.00121 0.01003 0.00900 0.01190 0.01132 0.00448 1.10430 0.88498 0.21612 0.20807 0.21659 0.73130 0.50933 0.50291 0.51074 0.50761 0.35830 0.26930 0.32804 0.21052 0.01719 0.00231 -0.00489 0.01233 0.00404 0.00874 0.01061 0.01105 0.27174 0.48683 0.05408 0.00504 0.00500 0.01148 0.00578 0.27212 0.48230 0.06062 -0.01101 0.00702 0.00795 0.00723 0.27144 0.48182 0.06135 -0.00464 0.01209 0.00548 0.00456 0.27187 0.48702 0.05504 0.00136 0.00550 0.00475 0.01200 0.27154 0.48204 0.06202 -0.00523 0.01209 0.00509 0.00493 0.27216 0.48266 0.06113 -0.01030 0.00712 0.00818 0.00695 1.10431 0.88507 0.21463 0.21435 0.20606 0.72118 0.51600 0.51592 0.50607 0.50648 0.31689 0.33307 0.28622 -0.26379 -0.03203 0.00961 -0.07106 0.00774 0.01349 0.01508 0.00704 0.01308 1.10431 0.88497 0.21095 0.21519 0.21450 0.73221 0.50382 0.50875 0.50985 0.50407 0.31532 0.32273 0.30571 0.15521 0.00714 -0.04779 0.02744 0.00471 0.01265 0.01271 0.00231 0.01441 1.10431 0.88497 0.21257 0.21539 0.21286 0.73220 0.50560 0.51040 0.50644 0.50211 0.32552 0.31713 0.29725 0.16423 0.01350 0.01050 -0.03932 0.00470 0.01378 0.01158 0.00302 0.01371 0.27303 0.48358 0.07849 -0.00081 0.00712 0.00826 0.00694 0.27164 0.48490 0.05523 -0.01613 0.00665 0.00720 0.00852 0.27160 0.48260 0.06312 0.00048 0.00800 0.00774 0.00634 0.27167 0.48285 0.06334 0.00027 0.00794 0.00752 0.00661 0.27166 0.48574 0.05493 -0.01657 0.00761 0.00645 0.00829 0.27322 0.48487 0.08287 0.00739 0.00725 0.00918 0.00599 0.27501 0.47596 0.07674 -0.05483 0.00706 0.00912 0.00634 0.27373 0.46909 0.04485 0.02787 0.00770 0.00837 0.00690 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 C H C N N N B C H H H C C C H H H H H H C C C H H H H H H H H -0.284348 0.292169 -0.774229 0.245038 0.167863 -0.150397 0.310739 -0.349398 0.203910 0.214513 0.189900 -0.070683 -0.632850 -0.619495 0.160053 0.173775 0.167894 0.162461 0.167515 0.172089 -0.025417 -0.521149 -0.522438 0.143387 0.181976 0.160114 0.159789 0.181885 0.129234 0.204601 0.161499 -0.00000 alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.382063 -0.372750 -0.366029 -0.349784 -0.345592 0.021365 0.035917 0.045298 0.048609 0.053306 1.657447 1.438476 1.814329 1.360921 1.600006 1.115185 0.143359 0.139636 0.774132 0.132283 5.404412950702D+02 -5.3011 0.6467 0.1707 5.3431 -117.4048 -77.2835 -81.5632 -11.2823 1.9284 -1.0120 -25.3210 14.8004 10.5206 -11.2823 1.9284 -1.0120 -1114.5996 -30.4158 -321.2210 -331.8608 -97.4246 -96.4923 -308.5433 -17.7254 -110.3755 3.8153 -9206.7391 -1711.3903 -1851.7404 -389.3371 -1276.6835 11.7161 330.9556 -1330.7716 350.4572 -1878.7237 -1696.9733 -592.9450 151.7516 -441.0656 18.2893 GINC-IRENE3827 ZOUBRITL 2021-04-15T00:00:00.000 0 MeQHBiPr_retry_NBO 0 1 Version=ES64L-G16RevC.01 HF=-542.8633652 RMSD=1.255e-09 Dipole=-2.0856049,0.2544438,0.0671543 Quadrupole=-18.8255285,11.0037056,7.8218228,-8.3881321,1.4337018,-0.7524071 PG=C01 [X(C9H18B1N3)] 0 2.4916077453 1.4334072429 0.6047933061 0 1.49143259 1.1649968947 0.9017098516 0 3.7274666195 0.8628106432 0.8622301118 0 2.7341708652 2.5014403446 -0.165705495 0 4.0569811625 2.6212284404 -0.3954229755 0 4.6490303632 1.6530607365 0.209509538 0 4.1384722747 -0.3951776631 1.6793191771 0 1.8029017424 3.4714706271 -0.7097626117 0 1.3904118469 4.0886584825 0.0890790783 0 2.3541467025 4.0984849455 -1.4072912579 0 0.9983968553 2.9578715519 -1.2358350378 0 5.6685242325 -0.7847243938 1.77060626 0 6.1429062124 -0.6877511063 3.2322806094 0 5.9103182749 -2.2008001026 1.2207119619 0 6.0224721912 0.3236492777 3.6327280706 0 5.5875030639 -1.3734402915 3.881428511 0 7.2038156775 -0.9487115566 3.3096056298 0 5.618626932 -2.2833910976 0.1691280994 0 6.9712174118 -2.4642181177 1.2900062611 0 5.3480146751 -2.9536235689 1.7835646908 0 3.0501513838 -1.2865209853 2.4198470255 0 2.0996792157 -1.9664847557 1.4180970355 0 2.2646115122 -0.5013002299 3.4839378181 0 1.4964248013 -1.2372140011 0.8690537367 0 2.6484549121 -2.5581057948 0.6789054446 0 1.4105571812 -2.6414574509 1.9370654099 0 1.5875199365 -1.1655880604 4.0318143147 0 2.9318860194 -0.033363048 4.2141407849 0 1.6574024306 0.2937224718 3.0415464298 0 3.5745935696 -2.0916931719 2.9492824424 0 6.2640620886 -0.0846633725 1.1771893891