Gaussian 16 GINC-EXP-9-03 SEFOFDAU [6+4] or [2+4}they proposed ts guess ES64L-G16RevC.01 15-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 31 31 182 (5D, 7F) def2SVP 60 60 C1[X(C7H14N)] C1[X(C7H14N)] RM062X def2SVP FOpt # opt freq m062x scrf=(smd,solvent=water) def2svp 98.0816 1 1 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 Output=8_protonated.log nprocshared=12 mem=20GB # opt freq m062x scrf=(smd,solvent=water) def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 [6+4] or [2+4} they proposed ts guess Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 11 12 12 12 16 16 16 2 7 8 11 3 6 10 4 20 21 5 9 22 11 16 12 13 14 15 17 18 19 1.5319 1.07 1.07 1.4762 1.5322 1.07 1.07 1.5349 1.07 1.07 1.3612 1.07 1.07 1.48 1.54 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 20 3 3 3 5 5 9 4 4 11 1 1 5 11 11 11 13 13 14 5 5 5 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 7 8 11 8 11 11 3 6 10 6 10 10 4 20 21 20 21 21 5 9 22 9 22 22 11 16 16 5 12 12 13 14 15 14 15 15 17 18 19 18 19 19 109.2491 110.2524 108.4836 109.3423 110.907 108.5971 107.6217 110.7922 109.208 108.8815 111.1178 109.2151 110.009 109.8042 108.8104 110.3103 108.3017 109.5715 120.6843 107.0273 107.0273 107.0273 107.0273 107.4322 122.0403 118.9896 118.9653 112.6546 108.0513 107.5747 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 7 8 8 8 11 11 11 2 2 7 7 8 8 1 1 1 6 6 6 10 10 10 2 2 2 20 20 20 21 21 21 3 3 9 9 22 22 4 4 16 16 4 4 4 11 11 11 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 3 6 10 3 6 10 3 6 10 5 12 5 12 5 12 4 20 21 4 20 21 4 20 21 5 9 22 5 9 22 5 9 22 11 16 11 16 11 16 1 12 1 12 17 18 19 17 18 19 13 14 15 13 14 15 -52.4737 66.4606 -173.2024 -172.6582 -53.7238 66.6131 68.5419 -172.5238 -52.1868 -53.3159 65.38 66.671 -174.6331 -173.1552 -54.4593 -53.12 -174.7045 65.3754 -173.2706 65.1449 -54.7752 66.4 -55.1844 -175.1046 26.7107 149.2472 -95.8257 147.9929 -89.4707 25.4564 -92.0972 30.4392 145.3663 -12.5685 168.2393 -135.1049 45.7029 109.968 -69.2242 26.0836 -92.8904 -154.724 86.302 -44.4799 75.5201 -164.4799 136.3028 -103.6972 16.3028 59.0588 179.0588 -60.9412 -179.0588 -59.0588 60.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 190 A 182 A 298 190 411.7223514797 22 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00176 0.00310 0.00581 0.00919 0.01386 0.01976 0.02830 0.03289 0.04287 0.04538 0.04950 0.05177 0.05574 0.05929 0.06267 0.07216 0.07286 0.07556 0.07683 0.07733 0.07862 0.09416 0.09656 0.10409 0.11907 0.12274 0.15625 0.16029 0.16082 0.16354 0.16665 0.16869 0.18862 0.20010 0.24133 0.25426 0.27559 0.28244 0.28330 0.30638 0.33033 0.33588 0.36153 0.36472 0.37094 0.37183 0.37206 0.37221 0.37226 0.37231 0.37239 0.37268 0.37316 0.37372 0.37756 0.38026 0.39987 0.46413 0.67029 -2.14085116e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.85888 2.07871 2.07413 2.79790 2.87407 2.07436 2.08090 2.87098 2.07312 2.08036 2.82139 2.07984 2.08763 2.44324 2.81431 2.76959 2.06947 2.06625 2.07572 2.06934 2.07426 2.08256 1.94979 1.95020 1.96936 1.87920 1.86098 1.84795 1.91266 1.88760 1.91485 1.95192 1.91707 1.87912 1.89740 1.94482 1.91314 1.91480 1.91609 1.87755 2.00119 1.96914 1.94725 1.85814 1.83688 1.83879 2.12455 2.05375 2.10489 2.16197 1.98744 2.13357 1.88340 1.93171 1.91101 1.90739 1.90760 1.92218 1.91548 1.94557 1.90256 1.91953 1.89289 1.88678 -1.26858 0.86335 2.90844 2.90802 -1.24324 0.80185 0.82798 2.95991 -1.27819 -0.26533 2.85509 1.88150 -1.28126 -2.40372 0.71670 -1.06344 3.10738 1.03106 3.12671 1.01435 -1.06197 1.04138 -1.07098 3.13589 0.75329 2.88450 -1.33260 2.88400 -1.26797 0.79812 -1.33939 0.79183 2.85791 -0.19768 2.94375 -2.38810 0.75332 1.94879 -1.19298 -0.06367 3.10082 3.07810 -0.04060 0.22340 2.35441 -1.84738 -2.91836 -0.78735 1.29404 0.49673 2.58306 -1.57794 -2.66564 -0.57932 1.54287 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00005 -0.00001 0.00005 -0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00006 -0.00001 0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00004 0.00003 -0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00033 0.00033 0.00034 0.00030 0.00030 0.00030 0.00031 0.00031 0.00031 -0.00033 -0.00027 -0.00035 -0.00029 -0.00030 -0.00024 -0.00000 -0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00003 -0.00006 -0.00002 -0.00031 -0.00032 -0.00035 -0.00028 -0.00029 -0.00032 -0.00030 -0.00030 -0.00034 0.00032 0.00029 0.00032 0.00029 0.00039 0.00036 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00009 0.00003 -0.00002 0.00005 -0.00000 -0.00040 -0.00037 -0.00042 -0.00034 -0.00031 -0.00036 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00006 -0.00004 -0.00001 -0.00003 0.00003 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 -0.00013 -0.00010 -0.00008 -0.00010 0.00015 0.00014 0.00018 0.00016 0.00016 0.00015 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00004 0.00003 0.00002 -0.00001 -0.00012 -0.00011 -0.00000 -0.00011 -0.00010 -0.00001 -0.00012 -0.00011 0.00004 -0.00002 0.00014 0.00008 0.00013 0.00006 -0.00012 -0.00011 -0.00005 -0.00004 0.00044 0.00046 0.00051 0.00038 0.00040 0.00044 -0.00013 -0.00016 -0.00013 -0.00014 -0.00017 -0.00014 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00005 0.00008 -0.00008 0.00004 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00003 -0.00004 0.00000 0.00020 0.00022 0.00020 0.00017 0.00019 0.00017 0.00021 0.00023 0.00021 -0.00018 -0.00013 -0.00017 -0.00012 -0.00014 -0.00009 0.00003 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00000 -0.00032 -0.00044 -0.00046 -0.00028 -0.00040 -0.00042 -0.00030 -0.00042 -0.00044 0.00037 0.00027 0.00046 0.00037 0.00052 0.00042 -0.00011 -0.00016 -0.00001 -0.00006 0.00046 0.00054 0.00054 0.00036 0.00045 0.00044 -0.00053 -0.00053 -0.00055 -0.00048 -0.00048 -0.00050 2.85887 2.07870 2.07412 2.79790 2.87407 2.07436 2.08091 2.87098 2.07312 2.08035 2.82136 2.07985 2.08762 2.44325 2.81433 2.76958 2.06946 2.06625 2.07572 2.06934 2.07425 2.08257 1.94981 1.95020 1.96929 1.87921 1.86101 1.84795 1.91267 1.88761 1.91482 1.95192 1.91708 1.87912 1.89742 1.94484 1.91312 1.91480 1.91609 1.87753 2.00123 1.96909 1.94733 1.85806 1.83691 1.83876 2.12458 2.05373 2.10487 2.16195 1.98750 2.13353 1.88340 1.93168 1.91103 1.90741 1.90761 1.92216 1.91549 1.94563 1.90249 1.91956 1.89285 1.88678 -1.26837 0.86357 2.90864 2.90819 -1.24305 0.80202 0.82819 2.96014 -1.27798 -0.26551 2.85496 1.88133 -1.28138 -2.40386 0.71661 -1.06342 3.10738 1.03109 3.12672 1.01433 -1.06196 1.04138 -1.07101 3.13589 0.75297 2.88406 -1.33306 2.88372 -1.26837 0.79770 -1.33969 0.79140 2.85747 -0.19731 2.94401 -2.38764 0.75369 1.94931 -1.19255 -0.06378 3.10065 3.07809 -0.04066 0.22386 2.35495 -1.84685 -2.91800 -0.78691 1.29448 0.49621 2.58253 -1.57850 -2.66612 -0.57980 1.54236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001040 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.066438e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 11 12 12 12 16 16 16 2 7 8 11 3 6 10 4 20 21 5 9 22 11 16 12 13 14 15 17 18 19 1.5129 1.1 1.0976 1.4806 1.5209 1.0977 1.1012 1.5193 1.097 1.1009 1.493 1.1006 1.1047 1.2929 1.4893 1.4656 1.0951 1.0934 1.0984 1.095 1.0977 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 20 3 3 3 5 5 9 4 4 11 1 1 5 11 11 11 13 13 14 5 5 5 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 7 8 11 8 11 11 3 6 10 6 10 10 4 20 21 20 21 21 5 9 22 9 22 22 11 16 16 5 12 12 13 14 15 14 15 15 17 18 19 18 19 19 111.7146 111.7384 112.8357 107.67 106.6262 105.8796 109.5874 108.1518 109.7129 111.8365 109.8399 107.6657 108.7128 111.4302 109.6151 109.7098 109.784 107.5758 114.6599 112.8231 111.5692 106.4635 105.2453 105.3551 121.7278 117.671 120.6012 123.8716 113.872 122.2448 107.911 110.6788 109.4926 109.2856 109.2975 110.1327 109.7489 111.4728 109.0089 109.9807 108.4547 108.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 11 11 11 2 2 7 7 8 8 1 1 1 6 6 6 10 10 10 2 2 2 20 20 20 21 21 21 3 3 9 9 22 22 4 4 16 16 4 4 4 11 11 11 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 3 6 10 3 6 10 3 6 10 5 12 5 12 5 12 4 20 21 4 20 21 4 20 21 5 9 22 5 9 22 5 9 22 11 16 11 16 11 16 1 12 1 12 17 18 19 17 18 19 13 14 15 13 14 -72.684 49.4664 166.6412 166.6174 -71.2322 45.9427 47.4399 169.5903 -73.2349 -15.2024 163.5845 107.8023 -73.4108 -137.723 41.064 -60.9309 178.0397 59.0756 179.1473 58.1178 -60.8462 59.6667 -61.3627 179.6733 43.1603 165.2699 -76.3521 165.2411 -72.6493 45.7287 -76.7413 45.3683 163.7463 -11.3261 168.6642 -136.8283 43.162 111.6573 -68.3524 -3.6479 177.6637 176.3621 -2.3263 12.8001 134.8975 -105.8473 -167.2095 -45.1121 74.1431 28.4608 147.9982 -90.4094 -152.7301 -33.1926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531913 0.000000 2.472954 1.532191 0.000000 2.835596 2.512592 1.534947 0.000000 2.460177 2.831227 2.518233 1.361229 0.000000 2.157634 1.070000 2.133916 3.432657 3.857098 0.000000 1.070000 2.138325 2.621317 3.039178 2.771051 2.518310 0.000000 1.070000 2.150921 3.412711 3.859130 3.368135 2.455233 1.745912 0.000000 3.558459 3.358585 2.112543 1.070000 1.962361 4.154447 3.466797 4.622869 0.000000 2.137806 1.070000 2.161909 2.809201 3.029016 1.744537 3.011866 2.511064 3.813183 0.000000 1.476160 2.441239 2.943934 2.486150 1.480006 3.376520 2.109796 2.081198 3.238735 2.603464 0.000000 2.384271 2.866338 3.652332 3.234169 2.380161 3.773552 3.329652 2.549539 4.179211 2.440222 1.470000 0.000000 2.597804 3.254020 4.348234 4.171946 3.320204 3.954909 3.562482 2.299031 5.111359 2.829150 2.086720 1.070000 0.000000 3.322030 3.823288 4.365916 3.605813 2.591099 4.785742 4.159837 3.538722 4.454872 3.360499 2.086720 1.070000 1.747303 0.000000 2.613264 2.468076 3.234055 3.015743 2.606680 3.353863 3.619620 2.877251 4.063395 1.724906 2.086720 1.070000 1.747303 1.747303 0.000000 3.846971 4.369693 3.923767 2.501297 1.540000 5.395988 4.034110 4.651286 2.607134 4.482103 2.601838 3.265395 4.191133 2.953209 3.680058 0.000000 4.410519 4.863715 4.124082 2.693783 2.148263 5.827582 4.371615 5.310832 2.351898 5.130327 3.378335 4.240628 5.164220 4.012612 4.579109 1.070000 0.000000 4.497842 4.808313 4.368340 2.893068 2.148263 5.869996 4.859390 5.253065 3.112961 4.699247 3.184792 3.405611 4.386647 2.854427 3.670289 1.070000 1.747303 0.000000 3.984227 4.825647 4.633679 3.359352 2.148263 5.823115 4.141500 4.619077 3.507005 4.952816 2.648916 3.310919 4.051266 2.897058 3.995034 1.070000 1.747303 1.747303 0.000000 3.410965 2.145558 1.070000 2.154327 3.336887 2.490714 3.638552 4.249984 2.638498 2.462066 3.859750 4.311517 5.018618 4.983495 3.666117 4.642599 4.805008 4.907721 5.459759 0.000000 2.721267 2.133013 1.070000 2.128956 3.011932 2.410757 2.431835 3.659062 2.248914 3.025980 3.407278 4.394513 5.011252 5.125855 4.142722 4.310974 4.313215 4.934615 4.948863 1.748383 0.000000 3.590062 3.007897 2.112543 1.070000 1.962361 3.927004 3.985852 4.522526 1.725043 2.952123 3.089907 3.399494 4.407623 3.607440 2.949383 2.782878 3.054637 2.764774 3.747826 2.264219 2.925769 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 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0.000000 1.512853 0.000000 2.478822 1.520894 0.000000 2.904613 2.470603 1.519259 0.000000 2.448980 2.825282 2.535750 1.493015 0.000000 2.128002 1.097704 2.181751 3.446870 3.877415 0.000000 1.100004 2.174890 2.851194 3.471387 3.047123 2.421288 0.000000 1.097581 2.173336 3.440370 3.808936 3.193947 2.560624 1.774156 0.000000 3.808302 3.443183 2.194685 1.100601 2.090887 4.323605 4.176590 4.780442 0.000000 2.150612 1.101166 2.159279 2.704091 3.057644 1.775146 3.070883 2.427330 3.772020 0.000000 1.480583 2.493877 2.831311 2.435358 1.292909 3.413483 2.081858 2.070289 3.192311 2.857734 0.000000 2.469100 3.795415 4.283926 3.804536 2.416941 4.587599 2.793777 2.532413 4.426771 4.077151 1.465604 0.000000 2.491159 3.987202 4.643115 4.481405 3.243211 4.559329 2.461974 2.389458 5.115561 4.426115 2.081942 1.095117 0.000000 3.351950 4.592589 4.783750 4.071688 2.613315 5.436807 3.527831 3.587655 4.448133 4.922769 2.115496 1.093410 1.784876 0.000000 2.972646 4.171334 4.844576 4.289464 2.926591 4.978034 3.540473 2.698427 5.017321 4.176487 2.104494 1.098422 1.789096 1.796902 0.000000 3.817363 4.297169 3.893713 2.551899 1.489271 5.361665 4.347841 4.407018 2.656214 4.392881 2.418661 2.833770 3.840994 2.506864 3.173591 0.000000 4.563615 4.731308 4.084341 2.582386 2.125834 5.806078 5.146835 5.212127 2.422896 4.720475 3.297757 3.899290 4.907350 3.595911 4.157199 1.095049 0.000000 4.104637 4.741748 4.639207 3.373082 2.149318 5.807427 4.739215 4.436354 3.667179 4.673081 2.678812 2.648206 3.733473 2.338931 2.628850 1.097653 1.795945 0.000000 4.226340 4.882885 4.380016 3.169547 2.121692 5.878596 4.502532 4.878269 3.019447 5.175802 2.823547 2.971548 3.834220 2.296410 3.544514 1.102041 1.782599 1.780769 0.000000 3.447205 2.176202 1.097048 2.153107 3.453821 2.531978 3.830178 4.307282 2.614458 2.524069 3.875454 5.337994 5.715859 5.839404 5.822819 4.696506 4.678064 5.456520 5.244877 0.000000 2.708572 2.156198 1.100879 2.156917 2.931498 2.523570 2.637608 3.766348 2.449979 3.069691 3.096651 4.430904 4.621723 4.820499 5.188298 4.224984 4.507329 5.067237 4.444647 1.773367 0.000000 3.512181 2.873372 2.182337 1.104729 2.077722 3.855412 4.282889 4.223709 1.753760 2.668592 3.046140 4.334096 5.122637 4.649369 4.569792 2.822172 2.574248 3.443738 3.685330 2.430947 3.074545 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9125623 1.9788707 1.2612248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 1 1 1 1 1 7 6 1 1 1 6 1 1 1 1 1 1 -0.008313584 0.036796497 -0.003237587 0.000716460 -0.010906524 0.029248143 -0.014036941 -0.018502439 -0.029693182 0.079616593 0.034665804 0.032390658 -0.040014006 -0.108254803 -0.063472525 0.019504370 0.000609482 -0.005570059 0.004060067 -0.010587860 0.016488854 0.001868457 -0.013412116 -0.014320714 -0.011433177 0.009194200 0.024349406 -0.001744337 0.011277646 -0.014123592 -0.015793355 0.043738840 0.056254549 -0.015523940 -0.012818298 0.010323513 0.006805937 -0.013343632 -0.011769791 -0.020269901 -0.000632387 -0.002415698 -0.000945048 0.015728967 -0.008008541 0.043592657 -0.000607762 -0.031587938 0.003082531 0.006442215 0.019179234 -0.014618595 0.015859520 -0.007979336 -0.004986493 -0.016478979 -0.005952758 0.001903629 0.019023342 0.002358801 0.012036226 -0.005655951 0.015196197 -0.025507552 0.017864240 -0.007657634 0.108254803 0.026118486 6 -329.378546245 PT3706.900S 2022-09-15T16:27:46.000 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 C C C C C H H H H H N C H H H C H H H H H H 0.096329 -0.104403 0.002174 0.039768 -0.012484 0.054966 0.070383 0.070807 0.122473 0.063993 -0.377360 0.089270 0.085868 0.071936 0.071927 0.057607 0.109581 0.120550 0.082101 0.058999 0.061707 0.163806 1.00000 -14.85761 -10.65831 -10.60053 -10.59607 -10.57010 -10.56570 -10.55515 -10.55382 -1.11682 -0.91803 -0.90321 -0.81356 -0.80464 -0.75856 -0.68910 -0.61439 -0.59279 -0.57584 -0.55923 -0.52404 -0.51849 -0.50477 -0.47818 -0.47636 -0.46716 -0.46055 -0.45151 -0.40197 -0.39748 -0.39256 -0.37273 -0.01029 0.08759 0.11326 0.11959 0.13105 0.14541 0.15526 0.16421 0.17032 0.17601 0.18198 0.18900 0.19418 0.20034 0.21406 0.22032 0.22584 0.25528 0.27237 0.28615 0.29244 0.33070 0.35868 0.44783 0.45164 0.46567 0.47529 0.48357 0.49378 0.51722 0.52537 0.57131 0.59757 0.63660 0.63795 0.65071 0.66335 0.67341 0.68315 0.68699 0.68932 0.69676 0.70393 0.71344 0.71503 0.71995 0.73009 0.73244 0.73583 0.73839 0.74689 0.75016 0.75378 0.76203 0.76762 0.77635 0.78828 0.81890 0.85584 0.91433 0.92959 0.98517 1.01798 1.06612 1.08693 1.15534 1.18951 1.21224 1.27611 1.29140 1.30452 1.34552 1.37370 1.42047 1.48562 1.51336 1.53370 1.55456 1.58293 1.59839 1.61084 1.63132 1.65330 1.69368 1.71163 1.75466 1.77032 1.77980 1.79592 1.80755 1.82901 1.83409 1.84002 1.84540 1.86308 1.87386 1.88903 1.89920 1.90151 1.90755 1.91481 1.92506 1.93799 1.94702 1.96954 1.99908 2.01388 2.05536 2.07012 2.08427 2.09384 2.13179 2.16222 2.17588 2.22087 2.22943 2.24919 2.26842 2.31505 2.34786 2.37905 2.42859 2.44287 2.45332 2.47177 2.48904 2.52992 2.53207 2.59747 2.61832 2.64965 2.68138 2.71224 2.71783 2.75013 2.79263 2.79675 2.84166 2.90235 2.91567 2.93446 2.94669 2.95156 2.96992 2.99425 3.01422 3.03504 3.07313 3.08199 3.25243 3.33676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N C H H H C H H H H H H 0.095027 -0.083353 -0.047068 0.003010 -0.053478 0.076196 0.101956 0.098475 0.101596 0.068949 -0.275774 0.042531 0.103153 0.105789 0.117238 -0.018160 0.086018 0.109908 0.127655 0.064477 0.065653 0.110203 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5047 0.4320 0.0466 2.5422 -36.0332 -36.5917 -46.6091 0.2189 0.2627 0.4498 3.7115 3.1530 -6.8645 0.2189 0.2627 0.4498 16.4348 3.6386 -0.0521 6.5996 2.5478 0.4871 2.7577 0.9138 0.3284 -1.2505 -665.3790 -449.5024 -95.1345 2.2123 2.7617 2.7007 3.1836 -0.3110 0.5899 -182.1496 -130.2475 -92.3431 -0.0610 0.5109 0.9802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -329.3785462 8.498E-9 4.179E-6 2.0283994,-1.8009806,-0.2274188,1.6843222,-0.9957679,3.4958621 C01 [X(C7H14N1)] -0.7896448 -0.5160869 -0.3323213 0.000002622 -0.000001521 0.000000558 -0.000003748 -0.000006989 0.000001078 0.000002677 0.000004010 0.000002881 -0.000004782 0.000014396 -0.000009435 -0.000002114 0.000000330 -0.000003370 -0.000000781 -0.000001022 -0.000000142 -0.000000535 -0.000000920 0.000002650 0.000002849 -0.000004906 0.000001907 0.000001562 -0.000002298 -0.000001295 0.000001747 -0.000002385 -0.000002935 0.000013147 -0.000006874 0.000000840 -0.000003979 -0.000004978 0.000000424 0.000001060 -0.000000804 0.000004418 0.000003266 0.000000398 0.000002519 0.000002943 -0.000003393 0.000003578 -0.000007979 0.000003267 -0.000005595 -0.000002002 0.000003081 -0.000003976 -0.000001048 0.000000542 0.000001322 0.000001613 0.000009470 0.000002833 -0.000002121 0.000000786 -0.000002987 -0.000002791 0.000003932 0.000001727 -0.000001605 -0.000004123 0.000002999 98.0816 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-03 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 60 C1[X(C7H14N)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; [6+4] or [2+4} they proposed ts guess Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 11 12 12 12 16 16 16 2 7 8 11 3 6 10 4 20 21 5 9 22 11 16 12 13 14 15 17 18 19 1.5129 1.1 1.0976 1.4806 1.5209 1.0977 1.1012 1.5193 1.097 1.1009 1.493 1.1006 1.1047 1.2929 1.4893 1.4656 1.0951 1.0934 1.0984 1.095 1.0977 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 20 3 3 3 5 5 9 4 4 11 1 1 5 11 11 11 13 13 14 5 5 5 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 7 8 11 8 11 11 3 6 10 6 10 10 4 20 21 20 21 21 5 9 22 9 22 22 11 16 16 5 12 12 13 14 15 14 15 15 17 18 19 18 19 19 111.7146 111.7384 112.8357 107.67 106.6262 105.8796 109.5874 108.1518 109.7129 111.8365 109.8399 107.6657 108.7128 111.4302 109.6151 109.7098 109.784 107.5758 114.6599 112.8231 111.5692 106.4635 105.2453 105.3551 121.7278 117.671 120.6012 123.8716 113.872 122.2448 107.911 110.6788 109.4926 109.2856 109.2975 110.1327 109.7489 111.4728 109.0089 109.9807 108.4547 108.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 8 11 11 11 2 2 7 7 8 8 1 1 1 6 6 6 10 10 10 2 2 2 20 20 20 21 21 21 3 3 9 9 22 22 4 4 16 16 4 4 4 11 11 11 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 3 6 10 3 6 10 3 6 10 5 12 5 12 5 12 4 20 21 4 20 21 4 20 21 5 9 22 5 9 22 5 9 22 11 16 11 16 11 16 1 12 1 12 17 18 19 17 18 19 13 14 15 13 14 15 -72.684 49.4664 166.6412 166.6174 -71.2322 45.9427 47.4399 169.5903 -73.2349 -15.2024 163.5845 107.8023 -73.4108 -137.723 41.064 -60.9309 178.0397 59.0756 179.1473 58.1178 -60.8462 59.6667 -61.3627 179.6733 43.1603 165.2699 -76.3521 165.2411 -72.6493 45.7287 -76.7413 45.3683 163.7463 -11.3261 168.6642 -136.8283 43.162 111.6573 -68.3524 -3.6479 177.6637 176.3621 -2.3263 12.8001 134.8975 -105.8473 -167.2095 -45.1121 74.1431 28.4608 147.9982 -90.4094 -152.7301 -33.1926 88.3998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00158 0.00265 0.00467 0.00779 0.01428 0.01879 0.02669 0.03010 0.03646 0.03730 0.03853 0.04064 0.04311 0.05058 0.05303 0.05630 0.05751 0.05812 0.05862 0.06623 0.07565 0.07651 0.08381 0.08970 0.10032 0.10865 0.12065 0.13033 0.13496 0.15237 0.17226 0.18168 0.19320 0.20353 0.20766 0.22170 0.27616 0.28389 0.28645 0.29712 0.31781 0.33484 0.33963 0.34026 0.34101 0.34376 0.34537 0.34724 0.34810 0.34966 0.35059 0.35267 0.35341 0.35554 0.35892 0.35979 0.36752 0.37804 0.71069 Angle between quadratic step and forces= 67.82 degrees. 1 2 0.00043055 0.00000017 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.85888 2.07871 2.07413 2.79790 2.87407 2.07436 2.08090 2.87098 2.07312 2.08036 2.82139 2.07984 2.08763 2.44324 2.81431 2.76959 2.06947 2.06625 2.07572 2.06934 2.07426 2.08256 1.94979 1.95020 1.96936 1.87920 1.86098 1.84795 1.91266 1.88760 1.91485 1.95192 1.91707 1.87912 1.89740 1.94482 1.91314 1.91480 1.91609 1.87755 2.00119 1.96914 1.94725 1.85814 1.83688 1.83879 2.12455 2.05375 2.10489 2.16197 1.98744 2.13357 1.88340 1.93171 1.91101 1.90739 1.90760 1.92218 1.91548 1.94557 1.90256 1.91953 1.89289 1.88678 -1.26858 0.86335 2.90844 2.90802 -1.24324 0.80185 0.82798 2.95991 -1.27819 -0.26533 2.85509 1.88150 -1.28126 -2.40372 0.71670 -1.06344 3.10738 1.03106 3.12671 1.01435 -1.06197 1.04138 -1.07098 3.13589 0.75329 2.88450 -1.33260 2.88400 -1.26797 0.79812 -1.33939 0.79183 2.85791 -0.19768 2.94375 -2.38810 0.75332 1.94879 -1.19298 -0.06367 3.10082 3.07810 -0.04060 0.22340 2.35441 -1.84738 -2.91836 -0.78735 1.29404 0.49673 2.58306 -1.57794 -2.66564 -0.57932 1.54287 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00006 -0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00010 0.00012 -0.00013 0.00010 -0.00001 0.00003 -0.00007 0.00004 -0.00001 0.00008 -0.00007 -0.00000 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00015 -0.00012 0.00001 -0.00008 0.00007 0.00016 0.00017 0.00015 0.00015 0.00016 0.00014 0.00018 0.00019 0.00017 -0.00005 -0.00011 -0.00003 -0.00009 -0.00002 -0.00008 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00038 -0.00062 -0.00063 -0.00035 -0.00059 -0.00060 -0.00037 -0.00061 -0.00062 0.00052 0.00030 0.00074 0.00051 0.00076 0.00054 -0.00031 -0.00024 -0.00007 -0.00001 0.00104 0.00112 0.00123 0.00082 0.00090 0.00101 -0.00069 -0.00071 -0.00073 -0.00075 -0.00077 -0.00079 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00006 -0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00010 0.00012 -0.00013 0.00010 -0.00001 0.00003 -0.00007 0.00004 -0.00001 0.00008 -0.00007 -0.00000 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00015 -0.00012 0.00001 -0.00008 0.00007 0.00016 0.00017 0.00015 0.00015 0.00016 0.00014 0.00018 0.00019 0.00017 -0.00005 -0.00011 -0.00003 -0.00009 -0.00002 -0.00008 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00038 -0.00062 -0.00063 -0.00035 -0.00059 -0.00060 -0.00037 -0.00061 -0.00062 0.00052 0.00030 0.00074 0.00051 0.00076 0.00054 -0.00031 -0.00024 -0.00007 -0.00001 0.00104 0.00112 0.00123 0.00082 0.00090 0.00101 -0.00069 -0.00071 -0.00073 -0.00075 -0.00077 -0.00079 2.85886 2.07870 2.07413 2.79788 2.87407 2.07436 2.08091 2.87100 2.07311 2.08035 2.82139 2.07986 2.08760 2.44324 2.81432 2.76961 2.06946 2.06625 2.07571 2.06935 2.07424 2.08256 1.94981 1.95020 1.96930 1.87919 1.86101 1.84795 1.91267 1.88761 1.91483 1.95192 1.91708 1.87910 1.89743 1.94483 1.91313 1.91480 1.91607 1.87755 2.00122 1.96903 1.94737 1.85801 1.83698 1.83878 2.12458 2.05368 2.10492 2.16196 1.98753 2.13350 1.88340 1.93165 1.91102 1.90741 1.90762 1.92219 1.91544 1.94572 1.90245 1.91953 1.89281 1.88685 -1.26842 0.86352 2.90859 2.90817 -1.24307 0.80199 0.82816 2.96010 -1.27802 -0.26538 2.85498 1.88147 -1.28135 -2.40374 0.71662 -1.06341 3.10738 1.03108 3.12672 1.01433 -1.06197 1.04140 -1.07099 3.13590 0.75291 2.88388 -1.33322 2.88365 -1.26856 0.79752 -1.33976 0.79121 2.85730 -0.19716 2.94404 -2.38737 0.75383 1.94955 -1.19244 -0.06397 3.10057 3.07803 -0.04061 0.22444 2.35553 -1.84616 -2.91754 -0.78645 1.29505 0.49604 2.58235 -1.57867 -2.66639 -0.58009 1.54208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001731 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.924643e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 11 12 12 12 16 16 16 2 7 8 11 3 6 10 4 20 21 5 9 22 11 16 12 13 14 15 17 18 19 1.5129 1.1 1.0976 1.4806 1.5209 1.0977 1.1012 1.5193 1.097 1.1009 1.493 1.1006 1.1047 1.2929 1.4893 1.4656 1.0951 1.0934 1.0984 1.095 1.0977 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 20 3 3 3 5 5 9 4 4 11 1 1 5 11 11 11 13 13 14 5 5 5 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 7 8 11 8 11 11 3 6 10 6 10 10 4 20 21 20 21 21 5 9 22 9 22 22 11 16 16 5 12 12 13 14 15 14 15 15 17 18 19 18 19 19 111.7146 111.7384 112.8357 107.67 106.6262 105.8796 109.5874 108.1518 109.7129 111.8365 109.8399 107.6657 108.7128 111.4302 109.6151 109.7098 109.784 107.5758 114.6599 112.8231 111.5692 106.4635 105.2453 105.3551 121.7278 117.671 120.6012 123.8716 113.872 122.2448 107.911 110.6788 109.4926 109.2856 109.2975 110.1327 109.7489 111.4728 109.0089 109.9807 108.4547 108.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 11 11 11 2 2 7 7 8 8 1 1 1 6 6 6 10 10 10 2 2 2 20 20 20 21 21 21 3 3 9 9 22 22 4 4 16 16 4 4 4 11 11 11 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 3 6 10 3 6 10 3 6 10 5 12 5 12 5 12 4 20 21 4 20 21 4 20 21 5 9 22 5 9 22 5 9 22 11 16 11 16 11 16 1 12 1 12 17 18 19 17 18 19 13 14 15 13 14 -72.684 49.4664 166.6412 166.6174 -71.2322 45.9427 47.4399 169.5903 -73.2349 -15.2024 163.5845 107.8023 -73.4108 -137.723 41.064 -60.9309 178.0397 59.0756 179.1473 58.1178 -60.8462 59.6667 -61.3627 179.6733 43.1603 165.2699 -76.3521 165.2411 -72.6493 45.7287 -76.7413 45.3683 163.7463 -11.3261 168.6642 -136.8283 43.162 111.6573 -68.3524 -3.6479 177.6637 176.3621 -2.3263 12.8001 134.8975 -105.8473 -167.2095 -45.1121 74.1431 28.4608 147.9982 -90.4094 -152.7301 -33.1926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 190 A 182 A 182 298 190 31 31 407.4559232285 22 22 22 1.00e+00 60 F 0.000000 1.512853 0.000000 2.478822 1.520894 0.000000 2.904613 2.470603 1.519259 0.000000 2.448980 2.825282 2.535750 1.493015 0.000000 2.128002 1.097704 2.181751 3.446870 3.877415 0.000000 1.100004 2.174890 2.851194 3.471387 3.047123 2.421288 0.000000 1.097581 2.173336 3.440370 3.808936 3.193947 2.560624 1.774156 0.000000 3.808302 3.443183 2.194685 1.100601 2.090887 4.323605 4.176590 4.780442 0.000000 2.150612 1.101166 2.159279 2.704091 3.057644 1.775146 3.070883 2.427330 3.772020 0.000000 1.480583 2.493877 2.831311 2.435358 1.292909 3.413483 2.081858 2.070289 3.192311 2.857734 0.000000 2.469100 3.795415 4.283926 3.804536 2.416941 4.587599 2.793777 2.532413 4.426771 4.077151 1.465604 0.000000 2.491159 3.987202 4.643115 4.481405 3.243211 4.559329 2.461974 2.389458 5.115561 4.426115 2.081942 1.095117 0.000000 3.351950 4.592589 4.783750 4.071688 2.613315 5.436807 3.527831 3.587655 4.448133 4.922769 2.115496 1.093410 1.784876 0.000000 2.972646 4.171334 4.844576 4.289464 2.926591 4.978034 3.540473 2.698427 5.017321 4.176487 2.104494 1.098422 1.789096 1.796902 0.000000 3.817363 4.297169 3.893713 2.551899 1.489271 5.361665 4.347841 4.407018 2.656214 4.392881 2.418661 2.833770 3.840994 2.506864 3.173591 0.000000 4.563615 4.731308 4.084341 2.582386 2.125834 5.806078 5.146835 5.212127 2.422896 4.720475 3.297757 3.899290 4.907350 3.595911 4.157199 1.095049 0.000000 4.104637 4.741748 4.639207 3.373082 2.149318 5.807427 4.739215 4.436354 3.667179 4.673081 2.678812 2.648206 3.733473 2.338931 2.628850 1.097653 1.795945 0.000000 4.226340 4.882885 4.380016 3.169547 2.121692 5.878596 4.502532 4.878269 3.019447 5.175802 2.823547 2.971548 3.834220 2.296410 3.544514 1.102041 1.782599 1.780769 0.000000 3.447205 2.176202 1.097048 2.153107 3.453821 2.531978 3.830178 4.307282 2.614458 2.524069 3.875454 5.337994 5.715859 5.839404 5.822819 4.696506 4.678064 5.456520 5.244877 0.000000 2.708572 2.156198 1.100879 2.156917 2.931498 2.523570 2.637608 3.766348 2.449979 3.069691 3.096651 4.430904 4.621723 4.820499 5.188298 4.224984 4.507329 5.067237 4.444647 1.773367 0.000000 3.512181 2.873372 2.182337 1.104729 2.077722 3.855412 4.282889 4.223709 1.753760 2.668592 3.046140 4.334096 5.122637 4.649369 4.569792 2.822172 2.574248 3.443738 3.685330 2.430947 3.074545 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:16,12,3,2,4,1,5,11/CRV:7.3/rA:22CCCCC3HHHHHNCHHHCHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s2;s1s5;s11;s12;s12;s12;s5;s16;s16;s16;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9125623 1.9788707 1.2612248 1 -329.378546245 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=150884389. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.78D-15 1.45D-09 XBig12= 4.33D+01 3.95D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.78D-15 1.45D-09 XBig12= 2.87D+00 3.89D-01. 66 vectors produced by pass 2 Test12= 6.78D-15 1.45D-09 XBig12= 3.41D-02 5.73D-02. 66 vectors produced by pass 3 Test12= 6.78D-15 1.45D-09 XBig12= 1.92D-04 2.67D-03. 66 vectors produced by pass 4 Test12= 6.78D-15 1.45D-09 XBig12= 5.59D-07 7.40D-05. 66 vectors produced by pass 5 Test12= 6.78D-15 1.45D-09 XBig12= 1.34D-09 3.46D-06. 23 vectors produced by pass 6 Test12= 6.78D-15 1.45D-09 XBig12= 3.17D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 6.78D-15 1.45D-09 XBig12= 7.18D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 422 with 69 vectors. Isotropic polarizability for W= 0.000000 107.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1205S 2022-09-15T16:29:33.000 -14.85761 -10.65831 -10.60053 -10.59607 -10.57010 -10.56570 -10.55515 -10.55382 -1.11682 -0.91803 -0.90321 -0.81356 -0.80464 -0.75856 -0.68910 -0.61439 -0.59279 -0.57584 -0.55923 -0.52404 -0.51849 -0.50477 -0.47818 -0.47636 -0.46716 -0.46055 -0.45151 -0.40197 -0.39748 -0.39256 -0.37273 -0.01029 0.08759 0.11326 0.11959 0.13105 0.14541 0.15526 0.16421 0.17032 0.17601 0.18198 0.18900 0.19418 0.20034 0.21406 0.22032 0.22584 0.25528 0.27237 0.28615 0.29244 0.33070 0.35868 0.44783 0.45164 0.46567 0.47529 0.48357 0.49378 0.51722 0.52537 0.57131 0.59757 0.63660 0.63795 0.65071 0.66335 0.67341 0.68315 0.68699 0.68932 0.69676 0.70393 0.71344 0.71503 0.71995 0.73009 0.73244 0.73583 0.73839 0.74689 0.75016 0.75378 0.76203 0.76762 0.77635 0.78828 0.81890 0.85584 0.91433 0.92959 0.98517 1.01798 1.06612 1.08693 1.15534 1.18951 1.21224 1.27611 1.29140 1.30452 1.34552 1.37370 1.42047 1.48562 1.51336 1.53370 1.55456 1.58293 1.59839 1.61084 1.63132 1.65330 1.69368 1.71163 1.75466 1.77032 1.77980 1.79592 1.80755 1.82901 1.83409 1.84002 1.84540 1.86308 1.87386 1.88903 1.89920 1.90151 1.90755 1.91481 1.92506 1.93799 1.94702 1.96954 1.99908 2.01388 2.05536 2.07012 2.08427 2.09384 2.13179 2.16222 2.17588 2.22087 2.22943 2.24919 2.26842 2.31505 2.34786 2.37905 2.42859 2.44287 2.45332 2.47177 2.48904 2.52992 2.53207 2.59747 2.61832 2.64965 2.68138 2.71224 2.71783 2.75013 2.79263 2.79675 2.84166 2.90235 2.91567 2.93446 2.94669 2.95156 2.96992 2.99425 3.01422 3.03504 3.07313 3.08199 3.25243 3.33676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N C H H H C H H H H H H 0.095027 -0.083353 -0.047068 0.003011 -0.053478 0.076196 0.101955 0.098475 0.101596 0.068949 -0.275774 0.042531 0.103153 0.105789 0.117238 -0.018160 0.086018 0.109908 0.127655 0.064477 0.065653 0.110203 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 16 C C C C C N C C 0.295457 0.061791 0.083062 0.214809 -0.053478 -0.275774 0.368711 0.305420 1.00000 108.375 -0.120 124.613 -0.333 1.346 89.378 87.057 0.183 101.983 -0.131 1.135 77.649 -14.2038 0.0006 0.0007 0.0008 17.7623 32.6613 101.2795 126.4436 164.6140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 101.1351 126.2871 164.3257 176.5578 302.3227 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