Gaussian 16 GINC-IRENE3271 ZOUBRITL OH_H-TS1 ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=5,nofreeze,noeigentest) freq wb97xd/genecpscrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 102.8666 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5935,-.0301,-.0724;-.3097,-1.5663,.6459;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7095,.01;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7577,1.5973,-1.0221;-1.6204,2.0183,-1.0247; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OH_H-TS1.log nprocshared=64 mem=60GB chk=OH_H-TS1.chk # opt=(calcfc,ts,maxstep=5,nofreeze,noeigentest) freq wb97xd/genecp sc 1/5=1,6=300,8=5,10=4,11=1,18=20,26=3,29=2000,38=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=5,10=4,11=1,18=20,26=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 1/5=1,6=300,8=5,11=1,18=20,26=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 OH_H-TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.81D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 1.4486 1.0886 1.0917 1.093 1.077 1.3565 1.4009 1.3955 1.5985 1.3468 1.3199 1.3886 1.2075 1.2073 0.9556 1.43 0.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 17 108.7195 109.8315 111.3144 108.635 108.7886 109.4992 132.4281 120.5225 107.0491 107.2392 144.8351 107.9233 126.8977 125.5931 107.5075 108.4729 99.0562 117.4305 117.5031 101.3578 101.3899 115.1653 97.9908 109.7247 125.1376 125.1376 109.5 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 17 17 16.8695 -162.6013 135.6113 -43.8595 -102.9487 77.5805 179.101 -0.217 -0.7088 179.9732 1.4481 -179.0031 -178.7149 0.8339 0.3353 179.9225 179.5549 71.6516 -72.4797 0.2395 -107.6638 108.2048 178.9185 -1.0815 -0.6377 179.3623 0.1974 -179.8026 -0.1848 120.3341 -120.7907 -164.9507 15.0493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 28 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.15631 0.00007 0.00253 0.00403 0.00499 0.00557 0.01271 0.02510 0.02768 0.04167 0.04276 0.04707 0.05960 0.06047 0.06065 0.06664 0.07491 0.07946 0.10416 0.13306 0.13759 0.14180 0.15360 0.16475 0.18076 0.18895 0.21079 0.21841 0.21902 0.22548 0.24178 0.30828 0.33765 0.34314 0.35029 0.35430 0.37948 0.38394 0.39341 0.44278 0.47279 0.51823 0.55191 0.58174 0.84321 1.845787412e-12 -1.68018038e-08 Linear search 1 2 3 0.00221029 0.00000573 0.00000000 0.00000553 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74278 2.06110 2.05642 2.06153 2.03509 2.56378 2.64818 2.64205 3.02559 2.53031 2.48415 2.60888 2.28127 2.28144 1.84715 2.51678 1.81653 1.91697 1.90282 1.92063 1.90487 1.91287 1.90552 2.30894 2.10205 1.87220 1.86857 2.53912 1.87549 2.20669 2.20938 1.86710 1.88491 1.72411 2.04546 2.04468 1.78036 1.78001 2.00981 1.72603 1.93200 2.11700 2.23418 1.90223 1.01575 -2.13277 3.10216 -0.04636 -1.09161 2.04306 -3.14103 -0.00081 -0.00086 3.13936 -0.00589 3.14152 3.13693 0.00115 0.00027 -3.14051 3.14063 1.24825 -1.25084 -0.00234 -1.89471 1.88938 -3.13678 0.00497 -0.00101 3.14074 0.00048 -3.14128 0.00231 2.10328 -2.09771 3.13231 -0.00909 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 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 -0.00024 -0.00001 0.00025 -0.00007 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00542 -0.00660 -0.00566 -0.00683 -0.00546 -0.00664 0.00008 -0.00009 -0.00010 -0.00027 -0.00099 -0.00000 -0.00083 0.00015 0.00001 0.00011 0.00007 0.00006 0.00007 -0.00009 -0.00010 -0.00010 0.00084 0.00080 -0.00015 -0.00019 0.00009 0.00013 0.00012 0.00014 0.00013 -0.00083 -0.00088 -0.00001 -0.00003 0.00000 0.00003 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 -0.00024 -0.00001 0.00025 -0.00007 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00542 -0.00660 -0.00566 -0.00683 -0.00546 -0.00664 0.00008 -0.00009 -0.00010 -0.00027 -0.00099 -0.00000 -0.00083 0.00015 0.00001 0.00011 0.00007 0.00006 0.00007 -0.00009 -0.00010 -0.00010 0.00084 0.00080 -0.00015 -0.00019 0.00009 0.00013 0.00012 0.00014 0.00013 -0.00083 -0.00088 2.74277 2.06107 2.05643 2.06156 2.03509 2.56377 2.64817 2.64205 3.02559 2.53031 2.48415 2.60888 2.28127 2.28144 1.84715 2.51680 1.81653 1.91673 1.90281 1.92088 1.90480 1.91289 1.90556 2.30894 2.10205 1.87220 1.86857 2.53912 1.87549 2.20668 2.20938 1.86710 1.88491 1.72411 2.04548 2.04467 1.78036 1.78002 2.00981 1.72603 1.93200 2.11701 2.23418 1.90222 1.01032 -2.13937 3.09650 -0.05319 -1.09707 2.03642 -3.14095 -0.00089 -0.00096 3.13909 -0.00688 3.14152 3.13609 0.00130 0.00028 -3.14040 3.14070 1.24832 -1.25077 -0.00243 -1.89481 1.88928 -3.13594 0.00577 -0.00116 3.14055 0.00057 -3.14115 0.00243 2.10341 -2.09757 3.13148 -0.00997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.010144 0.002210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.399975e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 1.4514 1.0907 1.0882 1.0909 1.0769 1.3567 1.4014 1.3981 1.6011 1.339 1.3146 1.3806 1.2072 1.2073 0.9775 1.3318 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 17 109.8344 109.0234 110.0437 109.141 109.5993 109.1785 132.2923 120.4388 107.2689 107.0613 145.4808 107.4579 126.4343 126.588 106.9768 107.9975 98.7844 117.1963 117.1516 102.0068 101.9872 115.1539 98.8941 110.6955 121.2954 128.0091 108.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 17 58.198 -122.1987 177.7407 -2.656 -62.5445 117.0588 -179.9676 -0.0461 -0.0494 179.8721 -0.3374 179.9956 179.7328 0.0658 0.0152 -179.9381 179.9448 71.5196 -71.6679 -0.1339 -108.5591 108.2534 -179.7242 0.2848 -0.0578 179.9511 0.0274 -179.9823 0.1326 120.5088 -120.1899 179.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5935,-.0302,-.0724;-.3097,-1.5663,.6458;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7094,.01;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7577,1.5973,-1.0221;-1.6204,2.0183,-1.0247; 0.000000 2.549067 0.000000 2.827142 1.077003 0.000000 3.626001 1.356475 2.229626 0.000000 1.448642 1.400856 2.157505 2.217358 0.000000 3.578219 2.215704 3.280293 1.395472 2.180830 0.000000 5.220543 2.817891 3.392204 1.598515 3.815312 2.423953 0.000000 4.922311 3.157133 4.107695 1.882426 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0.01498 0.01307 0.02381 0.01763 1.09528 0.89611 0.25027 0.26171 0.28693 0.85036 0.57984 0.60393 0.64860 0.62371 0.30327 0.37628 0.50310 -0.21092 -0.00813 -0.05408 -0.05823 0.00593 0.00763 0.00497 0.00875 0.01229 1.09550 0.89581 0.27823 0.24665 0.25505 0.87396 0.62414 0.56936 0.58531 0.73713 0.37053 0.33282 0.48246 -0.25954 0.03611 -0.04815 -0.01066 0.00483 0.00599 0.00479 0.00774 0.01048 1.13228 0.85460 0.13947 0.15155 0.18328 0.62441 0.32663 0.35811 0.40354 0.40372 0.10081 0.16749 0.27027 -0.07517 0.00763 -0.00583 0.02365 0.01332 0.01340 0.01489 0.00989 0.02112 0.18658 0.42026 0.10843 -0.04620 0.02919 0.01980 0.00691 0.25730 0.58417 0.14534 0.06694 0.00846 0.00544 0.00333 0.27117 0.48030 0.04328 0.00432 0.00652 0.01027 0.00538 0.27034 0.47614 0.03692 -0.00869 0.00346 0.00613 0.01235 0.27086 0.47828 0.02254 -0.01454 0.00370 0.00916 0.00884 0.26032 0.54663 0.20398 0.02827 0.00249 0.00226 0.00851 0.26033 0.54673 0.20351 0.02987 0.00217 0.00693 0.00417 1.10460 0.88503 0.22594 0.19030 0.19278 0.75504 0.50171 0.47610 0.48307 0.30996 0.12141 0.00162 0.21155 0.09583 0.09843 0.09450 0.06471 0.01893 0.03103 0.02647 0.04243 0.04402 1.08455 0.90874 0.32125 0.28266 0.36032 0.99548 0.68629 0.62505 0.74884 0.84609 0.47096 0.42848 0.60132 -0.06380 -0.01124 0.00482 0.02994 0.00202 0.00086 0.00245 0.00404 0.00219 0.26423 0.34659 0.00893 -0.01059 0.02704 0.01931 0.01955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.387309 -0.135173 0.241115 -0.212808 0.012396 -0.098531 -0.139048 0.275027 -0.070974 0.178753 0.203341 0.221170 -0.052453 -0.053696 0.024544 -0.331295 0.324940 -0.00000 4.3649 3.5536 -1.1382 5.7425 -54.5212 -56.1064 -53.5761 -15.9221 6.3808 1.2500 0.2133 -1.3718 1.1585 -15.9221 6.3808 1.2500 181.6990 125.1385 -22.0736 74.4099 75.0571 -24.8732 58.5989 37.3850 -10.5024 -6.9696 -1153.1754 -701.3877 -198.5230 -366.2328 127.9288 -354.6956 117.8436 85.1903 130.3598 -368.3797 -233.6302 -146.0532 65.3036 62.0926 -100.9170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5865,-.0019,-.0441;-.3167,-1.5287,.686;.3499,-2.2378,1.1471;-1.6671,-1.4933,.5606;.1895,-.3812,.0608;-1.9835,-.325,-.1392;-3.0424,-2.2452,.8868;-3.2666,-.6962,-.0237;-3.9161,-1.349,.3041;2.1464,-.7882,-.5517;1.6619,.9184,-.6199;2.0051,.162,.9499;-3.4121,-2.2452,2.036;-3.2757,-3.2581,.2727;-.8605,.3007,-.414;-.7009,1.4509,-1.0661;-1.5632,1.7814,-1.3331; 0.000000 2.546825 0.000000 2.819112 1.076923 0.000000 3.629826 1.356692 2.228609 0.000000 1.451414 1.401354 2.157007 2.221076 0.000000 3.585866 2.215482 3.280011 1.398113 2.182892 0.000000 5.227435 2.825506 3.402349 1.601071 3.821239 2.421004 0.000000 4.902520 3.146217 4.101999 1.880172 3.471382 1.340655 1.810710 0.000000 5.675747 3.624058 4.438394 2.268150 4.225059 2.231560 1.380562 0.977469 0.000000 1.090687 2.854295 2.866102 4.034472 2.090564 4.176244 5.578193 5.439438 6.148204 0.000000 1.088213 3.407137 3.847767 4.276890 2.078573 3.881501 5.865945 5.220348 6.091669 1.775432 0.000000 1.090913 2.884210 2.921896 4.046749 2.093335 4.163190 5.592479 5.429048 6.144909 1.782675 1.776029 0.000000 5.860493 3.452203 3.865655 2.405720 4.510793 3.234155 1.207195 2.581297 2.014118 6.302089 6.542767 6.026607 0.000000 5.860410 3.452160 3.866608 2.405237 4.508740 3.231516 1.207288 2.579023 2.013911 6.014914 6.528400 6.327892 2.038095 0.000000 2.493241 2.202820 3.216524 2.195109 1.338982 1.314555 3.596421 2.633458 3.545893 3.200996 2.605100 3.176629 4.358264 4.355420 0.000000 2.896059 3.477872 4.428201 3.499669 2.327936 2.378654 4.791430 3.504183 4.478189 3.658607 2.462777 3.612157 5.534879 5.531453 1.331824 0.000000 3.842120 4.072744 5.095596 3.784183 3.113116 2.457393 4.830060 3.279393 4.244493 4.579773 3.413830 4.535064 5.566219 5.559486 1.879085 0.961265 0.000000 3.8978909 1.7036518 1.2064158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=898154393. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.16D-14 1.85D-09 XBig12= 7.62D-02 4.51D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.16D-14 1.85D-09 XBig12= 9.27D-03 1.92D-02. 48 vectors produced by pass 2 Test12= 1.16D-14 1.85D-09 XBig12= 3.02D-04 2.96D-03. 48 vectors produced by pass 3 Test12= 1.16D-14 1.85D-09 XBig12= 3.63D-06 3.17D-04. 48 vectors produced by pass 4 Test12= 1.16D-14 1.85D-09 XBig12= 2.59D-08 1.95D-05. 48 vectors produced by pass 5 Test12= 1.16D-14 1.85D-09 XBig12= 1.67D-10 1.71D-06. 48 vectors produced by pass 6 Test12= 1.16D-14 1.85D-09 XBig12= 1.11D-12 1.08D-07. 15 vectors produced by pass 7 Test12= 1.16D-14 1.85D-09 XBig12= 7.82D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 351 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 99.946 5.193 94.872 -0.482 -15.603 71.703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 6 7 7 5 1 1 1 1 1 1 1 6 8 1 0.004942259 0.002086280 -0.000371808 0.000813511 0.003991814 -0.003372742 0.000482082 0.000100545 -0.001019493 -0.002185903 0.003271456 0.000383593 -0.001011099 0.012839391 -0.006618738 0.006492744 0.005255276 -0.002476070 -0.000443641 -0.000525279 0.000373728 -0.003281984 -0.002568361 0.001097190 0.000478532 0.001228270 -0.000662126 -0.000516563 -0.000527099 -0.000125620 -0.000213876 0.000039778 0.001495280 -0.001226790 -0.000372182 -0.000787390 0.000238067 0.000210591 -0.000393305 0.000216603 0.000481195 0.000021174 -0.015664072 0.036167335 -0.017622839 0.014570115 -0.055899919 0.027503695 -0.003689985 -0.005779092 0.002575471 0.055899919 0.011200121 9 -367.333358022 PT119441.200S 2021-03-13T20:18:38.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 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-0.00074 -0.00885 0.01010 0.01186 -0.01792 -0.00335 -0.00349 -0.00645 -0.00357 -0.00358 -0.00052 -0.00175 0.00008 -0.00271 -0.00003 -0.00009 -0.01652 -0.01207 0.00352 -0.00011 0.00671 -0.00295 0.00013 -0.00441 -0.00005 -0.00015 -0.02747 -0.01997 0.00598 -0.00018 0.01127 0.03772 0.00403 0.01106 0.00365 -0.00696 -0.02119 -0.03088 -0.00793 0.00237 0.01173 0.02863 -0.02809 0.00412 -0.02413 0.04977 0.00865 0.00943 0.00453 -0.01727 -0.01270 -0.01370 -0.04857 -0.00133 -0.04175 0.08566 -0.00679 -0.00825 -0.00302 -0.03101 0.00724 0.00856 -0.00040 0.01333 0.00015 0.00048 0.09137 0.06350 -0.02394 0.00042 -0.03932 0.05626 0.00595 0.01494 0.00538 -0.01023 -0.03366 -0.04879 -0.01339 0.00357 0.02341 0.03941 -0.04131 0.00784 -0.03546 0.07307 0.01448 0.01338 0.00785 -0.02662 -0.01946 -0.01853 -0.07145 -0.00310 -0.06133 0.12580 -0.01144 -0.01210 -0.00501 -0.04729 0.01145 0.01170 -0.00090 0.02479 0.00062 0.00090 0.16679 0.16862 0.01979 0.00180 -0.04832 0.05453 0.00619 0.01053 0.00518 -0.01140 -0.03697 -0.05773 -0.00205 0.00305 -0.00883 0.03892 -0.04141 0.00817 -0.03643 0.07987 0.00544 0.02139 -0.01866 -0.02594 -0.02168 -0.01842 -0.07143 -0.00367 -0.06308 0.13724 -0.00533 -0.01798 0.00987 -0.05198 0.01052 -0.01747 -0.00017 -0.01662 0.00086 -0.00017 -0.66838 -0.60251 0.12288 -0.08755 0.38585 0.00510 0.00184 0.02084 0.00089 -0.00442 0.10297 0.02265 -0.08598 0.02393 0.21230 0.00733 -0.00711 0.00896 -0.01013 0.02883 0.33814 0.19937 0.12967 -0.05899 -0.15618 -0.00384 -0.01185 -0.00349 -0.01726 0.04936 -0.19245 -0.11109 -0.07638 -0.11285 0.09828 0.00122 0.00005 0.00046 0.00037 -0.00301 -0.00029 -0.00055 -0.00057 0.00237 -0.00032 0.00047 0.00252 -0.00110 0.00092 -0.00336 -0.00064 -0.00103 -0.00030 0.00028 0.00020 0.00023 0.00034 0.00131 -0.00009 0.00149 -0.00012 0.00072 -0.00149 -0.00150 -0.00077 -0.00163 -0.00039 0.00037 0.00003 -0.00116 0.00004 0.00138 -0.00079 0.00132 -0.00001 -0.00138 0.00143 0.00171 0.00055 -0.00219 0.00123 0.00203 0.00058 0.00032 -0.00020 -0.01213 0.00017 -0.01036 -0.00003 -0.00039 -0.01333 -0.01209 0.00237 0.00009 0.00342 -0.01105 0.00057 -0.02637 -0.00043 -0.00085 -0.05101 -0.06906 -0.00103 -0.00256 0.04755 -0.00532 0.00075 0.00425 -0.00059 -0.00055 -0.08169 -0.12819 -0.03112 0.03087 -0.02949 -0.01588 -0.00011 -0.00102 -0.00014 -0.00009 -1.60614 -2.18176 0.41569 -0.04665 1.62809 -0.00033 0.00057 -0.00021 0.00026 -0.00096 0.01250 0.00992 0.00192 0.00018 -0.00721 0.00283 -0.00356 0.00217 -0.00176 0.00600 -0.00527 -0.00634 0.00066 -0.00117 0.00469 -0.00169 -0.00604 -0.00129 -0.00318 0.01028 0.00416 0.00455 -0.00017 -0.00222 -0.00339 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 16 O 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 17 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 O 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17862 0.22929 0.23120 0.73649 0.45179 0.54212 0.54688 0.49055 0.14646 0.32922 0.34128 0.15690 -0.02449 0.00092 0.00765 0.00994 0.01402 0.00862 0.01555 0.01217 1.10435 0.88469 0.23789 0.19813 0.20506 0.74348 0.52117 0.47297 0.49839 0.46514 0.18005 0.18700 0.34073 0.04487 -0.05165 0.03322 0.03772 0.00768 0.01510 0.01130 0.01662 0.02208 0.26999 0.48742 0.03029 -0.05381 0.00756 0.00987 0.00897 1.10459 0.88451 0.24915 0.19563 0.17690 0.76452 0.54618 0.47770 0.44629 0.50490 0.17760 0.19355 0.28278 0.20289 -0.05920 -0.03953 -0.02473 0.01079 0.01525 0.01317 0.02309 0.01724 1.09526 0.89611 0.24962 0.26446 0.28822 0.84814 0.57892 0.60827 0.65073 0.62245 0.29899 0.38556 0.49717 -0.21283 0.01772 -0.05339 -0.04709 0.00613 0.00802 0.00457 0.00866 0.01190 1.09546 0.89582 0.27513 0.24984 0.25923 0.86948 0.61878 0.57587 0.59376 0.73717 0.36109 0.34781 0.48177 -0.25371 0.05596 -0.04033 -0.00944 0.00502 0.00610 0.00457 0.00770 0.01027 1.13226 0.85462 0.13958 0.15547 0.18050 0.62230 0.32767 0.36444 0.39828 0.39996 0.10221 0.17547 0.26502 -0.04853 0.00843 -0.00357 0.02166 0.01259 0.01362 0.01519 0.01033 0.02025 0.18514 0.42078 0.09474 -0.04172 0.03074 0.01944 0.00778 0.25706 0.58723 0.16042 0.05796 0.00811 0.00521 0.00342 0.27134 0.47936 0.03020 -0.00699 0.00571 0.00904 0.00707 0.27032 0.47395 0.03178 0.00359 0.00335 0.01164 0.00774 0.27136 0.47936 0.02673 -0.00910 0.00455 0.00527 0.01197 0.26046 0.54742 0.20856 0.02496 0.00252 0.00231 0.00846 0.26045 0.54735 0.20847 0.02507 0.00215 0.00720 0.00393 1.10447 0.88496 0.22891 0.20299 0.19524 0.76174 0.50646 0.48236 0.48434 0.26210 0.11071 0.00532 0.18820 0.06186 0.06998 0.09350 0.05735 0.02552 0.03603 0.02963 0.04535 0.04921 1.08446 0.90874 0.32222 0.30348 0.35164 0.98829 0.69060 0.65976 0.73832 0.82750 0.46112 0.42406 0.55444 -0.05011 -0.00242 0.00884 0.01688 0.00215 0.00157 0.00288 0.00503 0.00246 0.26324 0.34868 -0.00498 -0.01220 0.02702 0.01897 0.02055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.414468 -0.176008 0.239721 -0.163285 -0.027591 -0.147351 -0.167760 0.283103 -0.079409 0.204281 0.197621 0.209866 -0.054700 -0.054627 0.113802 -0.301916 0.338721 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.415979 -0.401561 -0.377255 -0.367003 -0.297399 0.035650 0.048125 0.059269 0.064896 0.075882 1.372542 1.053548 1.311333 1.475220 1.436562 0.199132 0.176091 0.177893 0.354123 0.135109 3.658836220971D+02 4.5091 4.1843 -2.0794 6.4934 -56.2881 -57.1336 -52.1015 -16.1986 8.3322 0.4233 -1.1137 -1.9592 3.0729 -16.1986 8.3322 0.4233 188.3239 127.1846 -26.1065 77.9083 77.6573 -29.3187 56.9674 40.6658 -14.5603 -6.3393 -1187.6140 -683.3597 -208.6888 -377.7091 141.0250 -353.3214 120.9640 98.5002 128.0004 -374.9341 -234.7375 -138.4695 68.8815 64.4080 -109.7304 0 -367.333358 9.532E-9 2.7E-6 -0.8280296,-1.4566074,2.284637,-12.0432747,6.1947755,0.3147274 C01 [X(C4H9B1N2O1)] 1.7740222 1.6462382 -0.8180849 -0.000001075 -0.000006047 0.000007340 -0.000001283 0.000000693 0.000001883 -0.000001178 0.000001572 0.000004972 0.000000439 0.000000553 0.000001615 0.000001852 0.000001173 0.000001883 0.000000695 0.000002376 -0.000002514 -0.000001392 0.000002594 0.000001044 0.000000080 0.000000428 -0.000003012 -0.000000445 0.000001283 -0.000002906 0.000003148 -0.000002655 0.000001735 0.000001408 -0.000002904 -0.000001086 -0.000002615 0.000002556 0.000001325 -0.000003026 0.000004868 -0.000000017 -0.000001043 0.000001135 0.000002298 0.000000037 -0.000002013 -0.000004596 0.000001370 -0.000001766 -0.000004061 0.000003029 -0.000003846 -0.000005904 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5865,-.0019,-.0441;-.3167,-1.5287,.686;.3499,-2.2378,1.1471;-1.6671,-1.4933,.5606;.1895,-.3812,.0608;-1.9835,-.325,-.1392;-3.0424,-2.2452,.8868;-3.2666,-.6962,-.0237;-3.9161,-1.349,.3041;2.1464,-.7882,-.5517;1.6619,.9184,-.6199;2.005,.162,.9499;-3.4121,-2.2452,2.036;-3.2757,-3.2581,.2727;-.8605,.3007,-.414;-.7009,1.4509,-1.0661;-1.5632,1.7814,-1.3331; Gaussian 16 GINC-IRENE3271 ZOUBRITL OH_H-TS1 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 0 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5865,-.0019,-.0441;-.3167,-1.5287,.686;.3499,-2.2378,1.1471;-1.6671,-1.4933,.5606;.1895,-.3812,.0608;-1.9835,-.325,-.1392;-3.0424,-2.2452,.8868;-3.2666,-.6962,-.0237;-3.9161,-1.349,.3041;2.1464,-.7882,-.5517;1.6619,.9184,-.6199;2.0051,.162,.9499;-3.4121,-2.2452,2.036;-3.2757,-3.2581,.2727;-.8605,.3007,-.414;-.7009,1.4509,-1.0661;-1.5632,1.7814,-1.3331; OH_H-TS1 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 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 1.4514 1.0907 1.0882 1.0909 1.0769 1.3567 1.4014 1.3981 1.6011 1.339 1.3146 1.3806 1.2072 1.2073 0.9775 1.3318 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 17 109.8344 109.0234 110.0437 109.141 109.5993 109.1785 132.2923 120.4388 107.2689 107.0613 145.4808 107.4579 126.4343 126.588 106.9768 107.9975 98.7844 117.1963 117.1516 102.0068 101.9872 115.1539 98.8941 110.6955 121.2954 128.0091 108.9897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 17 17 58.198 -122.1987 177.7407 -2.656 -62.5445 117.0588 -179.9676 -0.0461 -0.0494 179.8721 -0.3374 179.9956 179.7328 0.0658 0.0152 -179.9381 179.9448 71.5196 -71.6679 -0.1339 -108.5591 108.2534 -179.7242 0.2848 -0.0578 179.9511 0.0274 -179.9823 0.1326 120.5088 -120.1899 179.4683 -0.5211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.15522 0.00007 0.00309 0.00415 0.00498 0.00550 0.01249 0.02736 0.02936 0.04155 0.04286 0.04677 0.06018 0.06089 0.06124 0.06647 0.07709 0.08192 0.10415 0.13345 0.14642 0.15062 0.15823 0.16429 0.18024 0.19149 0.21287 0.21862 0.22399 0.22695 0.24607 0.31758 0.34222 0.34428 0.35238 0.35641 0.38062 0.38329 0.41167 0.45488 0.51627 0.53771 0.54812 0.60095 0.95412 R15 A23 A17 A11 A12 1 -0.81506 -0.28563 0.24613 -0.24148 0.20645 A20 A21 R12 A16 A24 Angle between quadratic step and forces= 82.23 degrees. 1 2 3 0.00226052 0.00000600 0.00000000 0.00000580 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74278 2.06110 2.05642 2.06153 2.03509 2.56378 2.64818 2.64205 3.02559 2.53031 2.48415 2.60888 2.28127 2.28144 1.84715 2.51678 1.81653 1.91697 1.90282 1.92063 1.90487 1.91287 1.90552 2.30894 2.10205 1.87220 1.86857 2.53912 1.87549 2.20669 2.20938 1.86710 1.88491 1.72411 2.04546 2.04468 1.78036 1.78001 2.00981 1.72603 1.93200 2.11700 2.23418 1.90223 1.01575 -2.13277 3.10216 -0.04636 -1.09161 2.04306 -3.14103 -0.00081 -0.00086 3.13936 -0.00589 3.14152 3.13693 0.00115 0.00027 -3.14051 3.14063 1.24825 -1.25084 -0.00234 -1.89471 1.88938 -3.13678 0.00497 -0.00101 3.14074 0.00048 -3.14128 0.00231 2.10328 -2.09771 3.13231 -0.00909 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00026 0.00000 0.00025 -0.00007 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00562 -0.00673 -0.00585 -0.00696 -0.00564 -0.00674 0.00008 -0.00010 -0.00010 -0.00027 -0.00093 0.00000 -0.00078 0.00015 0.00001 0.00011 0.00015 0.00013 0.00014 -0.00003 -0.00004 -0.00004 0.00078 0.00077 -0.00015 -0.00016 0.00009 0.00010 0.00005 0.00006 0.00006 -0.00079 -0.00081 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00026 0.00000 0.00025 -0.00007 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00562 -0.00673 -0.00585 -0.00696 -0.00564 -0.00674 0.00008 -0.00010 -0.00010 -0.00027 -0.00093 0.00000 -0.00078 0.00015 0.00001 0.00011 0.00015 0.00013 0.00014 -0.00003 -0.00004 -0.00004 0.00078 0.00077 -0.00015 -0.00016 0.00009 0.00010 0.00005 0.00006 0.00006 -0.00079 -0.00081 2.74277 2.06107 2.05643 2.06156 2.03509 2.56377 2.64817 2.64206 3.02559 2.53031 2.48415 2.60888 2.28127 2.28145 1.84715 2.51678 1.81653 1.91672 1.90282 1.92088 1.90480 1.91288 1.90557 2.30894 2.10205 1.87220 1.86857 2.53912 1.87549 2.20669 2.20937 1.86710 1.88491 1.72411 2.04547 2.04467 1.78037 1.78001 2.00981 1.72603 1.93200 2.11700 2.23419 1.90222 1.01013 -2.13950 3.09631 -0.05331 -1.09724 2.03632 -3.14095 -0.00090 -0.00096 3.13909 -0.00682 3.14152 3.13615 0.00130 0.00028 -3.14040 3.14078 1.24838 -1.25070 -0.00236 -1.89476 1.88934 -3.13599 0.00574 -0.00115 3.14058 0.00056 -3.14118 0.00236 2.10334 -2.09765 3.13152 -0.00990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.010377 0.002261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.444094e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 1.4514 1.0907 1.0882 1.0909 1.0769 1.3567 1.4014 1.3981 1.6011 1.339 1.3146 1.3806 1.2072 1.2073 0.9775 1.3318 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 17 109.8344 109.0234 110.0437 109.141 109.5993 109.1785 132.2923 120.4388 107.2689 107.0613 145.4808 107.4579 126.4343 126.588 106.9768 107.9975 98.7844 117.1963 117.1516 102.0068 101.9872 115.1539 98.8941 110.6955 121.2954 128.0091 108.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 17 58.198 -122.1987 177.7407 -2.656 -62.5445 117.0588 -179.9676 -0.0461 -0.0494 179.8721 -0.3374 179.9956 179.7328 0.0658 0.0152 -179.9381 179.9448 71.5196 -71.6679 -0.1339 -108.5591 108.2534 -179.7242 0.2848 -0.0578 179.9511 0.0274 -179.9823 0.1326 120.5088 -120.1899 179.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 2.546825 0.000000 2.819112 1.076923 0.000000 3.629826 1.356692 2.228609 0.000000 1.451414 1.401354 2.157007 2.221076 0.000000 3.585866 2.215482 3.280011 1.398113 2.182892 0.000000 5.227435 2.825506 3.402349 1.601071 3.821239 2.421004 0.000000 4.902520 3.146217 4.101999 1.880172 3.471382 1.340655 1.810710 0.000000 5.675747 3.624058 4.438394 2.268150 4.225059 2.231560 1.380562 0.977469 0.000000 1.090687 2.854295 2.866102 4.034472 2.090564 4.176244 5.578193 5.439438 6.148204 0.000000 1.088213 3.407137 3.847767 4.276890 2.078573 3.881501 5.865945 5.220348 6.091669 1.775432 0.000000 1.090913 2.884210 2.921896 4.046749 2.093335 4.163190 5.592479 5.429048 6.144909 1.782675 1.776029 0.000000 5.860493 3.452203 3.865655 2.405720 4.510793 3.234155 1.207195 2.581297 2.014118 6.302089 6.542767 6.026607 0.000000 5.860410 3.452160 3.866608 2.405237 4.508740 3.231516 1.207288 2.579023 2.013911 6.014914 6.528400 6.327892 2.038095 0.000000 2.493241 2.202820 3.216524 2.195109 1.338982 1.314555 3.596421 2.633458 3.545893 3.200996 2.605100 3.176629 4.358264 4.355420 0.000000 2.896059 3.477872 4.428201 3.499669 2.327936 2.378654 4.791430 3.504183 4.478189 3.658607 2.462777 3.612157 5.534879 5.531453 1.331824 0.000000 3.842120 4.072744 5.095596 3.784183 3.113116 2.457393 4.830060 3.279393 4.244493 4.579773 3.413830 4.535064 5.566219 5.559486 1.879085 0.961265 0.000000 3.8978909 1.7036518 1.2064158 1 -367.333358022 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=898154393. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.16D-14 1.85D-09 XBig12= 4.26D+01 1.95D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.16D-14 1.85D-09 XBig12= 4.74D+00 4.95D-01. 51 vectors produced by pass 2 Test12= 1.16D-14 1.85D-09 XBig12= 8.36D-02 4.99D-02. 51 vectors produced by pass 3 Test12= 1.16D-14 1.85D-09 XBig12= 7.86D-04 5.09D-03. 51 vectors produced by pass 4 Test12= 1.16D-14 1.85D-09 XBig12= 6.32D-06 3.65D-04. 51 vectors produced by pass 5 Test12= 1.16D-14 1.85D-09 XBig12= 4.54D-08 3.31D-05. 50 vectors produced by pass 6 Test12= 1.16D-14 1.85D-09 XBig12= 3.13D-10 2.00D-06. 13 vectors produced by pass 7 Test12= 1.16D-14 1.85D-09 XBig12= 1.84D-12 1.25D-07. 3 vectors produced by pass 8 Test12= 1.16D-14 1.85D-09 XBig12= 9.58D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 372 with 54 vectors. Isotropic polarizability for W= 0.000000 94.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.415979 -0.401561 -0.377255 -0.367003 -0.297399 0.035650 0.048125 0.059269 0.064896 0.075882 1.372542 1.053548 1.311334 1.475220 1.436562 0.199132 0.176091 0.177893 0.354123 0.135109 3.658836213696D+02 PT13606S 2021-03-13T20:22:16.000 -10.31031 -10.29297 -6.80337 -1.23104 -1.13538 -1.02011 -0.85720 -0.84289 -0.74939 -0.71593 -0.67794 -0.59713 -0.59661 -0.58233 -0.56247 -0.53002 -0.52189 -0.50704 -0.47022 -0.47000 -0.41598 -0.40156 -0.37726 -0.36700 -0.29740 0.03565 0.04812 0.05927 0.06490 0.07588 0.08055 0.08512 0.08948 0.09544 0.09641 0.10468 0.11440 0.11977 0.13007 0.13070 0.13988 0.14150 0.15023 0.15859 0.16533 0.16583 0.17432 0.17731 0.18219 0.18900 0.19686 0.21365 0.21616 0.22363 0.22407 0.23413 0.24366 0.24903 0.26048 0.26398 0.27022 0.27123 0.28629 0.28718 0.29236 0.30080 0.31814 0.32943 0.33464 0.34270 0.34789 0.35306 0.35808 0.36492 0.37240 0.39017 0.40346 0.41200 0.42271 0.44501 0.45708 0.45868 0.48509 0.50408 0.52372 0.53459 0.54082 0.56854 0.58068 0.60614 0.63527 0.64912 0.65711 0.67292 0.67975 0.68594 0.69560 0.70777 0.71219 0.73955 0.74578 0.74759 0.76940 0.78660 0.81971 0.83712 0.85234 0.85754 0.88904 0.90354 0.92028 0.94303 0.95961 0.98860 1.00858 1.05039 1.08010 1.09286 1.09588 1.12589 1.12832 1.14543 1.16696 1.18179 1.22498 1.25296 1.26977 1.29862 1.30789 1.32185 1.35922 1.40116 1.40335 1.41325 1.43411 1.47836 1.49413 1.50913 1.51524 1.54407 1.62547 1.62655 1.64806 1.65497 1.70595 1.72575 1.75991 1.76988 1.78339 1.80397 1.80477 1.80949 1.84427 1.89053 1.90823 1.94104 1.96505 1.98184 2.01648 2.04749 2.07415 2.07793 2.09474 2.10529 2.15483 2.17924 2.22135 2.23080 2.26777 2.27939 2.29560 2.30642 2.35423 2.46352 2.49769 2.51219 2.54781 2.57156 2.60148 2.61170 2.61483 2.64937 2.67832 2.71538 2.71921 2.72788 2.74061 2.76301 2.82687 2.87344 2.89351 2.90183 2.94785 2.97092 2.98004 2.98579 3.05279 3.08094 3.11062 3.14986 3.15726 3.19810 3.22890 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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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 16 O 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 17 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 O 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17862 0.22929 0.23120 0.73649 0.45179 0.54212 0.54688 0.49055 0.14646 0.32922 0.34128 0.15690 -0.02449 0.00092 0.00765 0.00994 0.01402 0.00862 0.01555 0.01217 1.10435 0.88469 0.23789 0.19813 0.20506 0.74348 0.52117 0.47297 0.49839 0.46514 0.18005 0.18700 0.34073 0.04487 -0.05165 0.03322 0.03772 0.00768 0.01510 0.01130 0.01662 0.02208 0.26999 0.48742 0.03029 -0.05381 0.00756 0.00987 0.00897 1.10459 0.88451 0.24915 0.19563 0.17690 0.76452 0.54618 0.47770 0.44629 0.50490 0.17760 0.19355 0.28278 0.20289 -0.05920 -0.03953 -0.02473 0.01079 0.01525 0.01317 0.02309 0.01724 1.09526 0.89611 0.24962 0.26446 0.28822 0.84814 0.57892 0.60827 0.65073 0.62245 0.29899 0.38556 0.49717 -0.21283 0.01772 -0.05339 -0.04709 0.00613 0.00802 0.00457 0.00866 0.01190 1.09546 0.89582 0.27513 0.24984 0.25923 0.86948 0.61878 0.57587 0.59376 0.73717 0.36109 0.34781 0.48177 -0.25371 0.05596 -0.04033 -0.00944 0.00502 0.00610 0.00457 0.00770 0.01027 1.13226 0.85462 0.13958 0.15547 0.18050 0.62230 0.32767 0.36444 0.39828 0.39996 0.10221 0.17547 0.26502 -0.04853 0.00843 -0.00357 0.02166 0.01259 0.01362 0.01519 0.01033 0.02025 0.18514 0.42078 0.09474 -0.04172 0.03074 0.01944 0.00778 0.25706 0.58723 0.16042 0.05796 0.00811 0.00521 0.00342 0.27134 0.47936 0.03020 -0.00699 0.00571 0.00904 0.00707 0.27032 0.47395 0.03178 0.00359 0.00335 0.01164 0.00774 0.27136 0.47936 0.02673 -0.00910 0.00455 0.00527 0.01197 0.26046 0.54742 0.20856 0.02496 0.00252 0.00231 0.00846 0.26045 0.54735 0.20847 0.02507 0.00215 0.00720 0.00393 1.10447 0.88496 0.22891 0.20299 0.19524 0.76174 0.50646 0.48236 0.48434 0.26210 0.11071 0.00532 0.18820 0.06186 0.06998 0.09350 0.05735 0.02552 0.03603 0.02963 0.04535 0.04921 1.08446 0.90874 0.32222 0.30348 0.35164 0.98829 0.69060 0.65976 0.73832 0.82750 0.46112 0.42406 0.55444 -0.05011 -0.00242 0.00884 0.01688 0.00215 0.00157 0.00288 0.00503 0.00246 0.26324 0.34868 -0.00498 -0.01220 0.02702 0.01897 0.02055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.414469 -0.176008 0.239721 -0.163285 -0.027591 -0.147351 -0.167760 0.283103 -0.079409 0.204281 0.197621 0.209866 -0.054700 -0.054627 0.113802 -0.301916 0.338721 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C O 0.197300 0.063713 -0.163285 -0.027591 0.135753 -0.356496 0.113802 0.036804 0.00000 113.628 12.782 95.976 -3.418 -17.365 73.973 100.697 5.040 91.045 0.051 -15.482 72.519 -1249.1149 -0.0002 0.0003 0.0005 8.4567 11.8268 22.6502 34.0908 135.8577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1249.1149 33.0768 135.8509 191.2656 232.2088 288.1676 303.9099 326.4134 336.1440 557.9498 612.9153 620.8135 694.3482 707.1667 751.7659 851.9968 886.0806 969.4923 979.3675 1015.5502 1075.8772 1109.5029 1155.7237 1162.3352 1192.6542 1204.0937 1215.3854 1283.6950 1327.7010 1374.1750 1463.3487 1492.9821 1511.7009 1585.0614 1629.1938 1654.8380 1844.1900 1908.0010 2480.8300 2527.5393 3069.1039 3145.6439 3180.0817 3289.6207 3894.5612 1.0758 1.0529 2.5913 2.0982 1.3223 2.9352 1.2696 3.8751 3.5897 3.0863 4.5027 3.1136 7.1852 3.0954 1.6818 3.4856 1.8129 1.0504 1.4291 6.3106 1.6673 1.0341 1.3013 1.2780 1.4558 2.1167 1.5579 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