Gaussian 16 GINC-IRENE3750 ZOUBRITL NO2_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=300 132.8727 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;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;-.7183,1.4781,-1.041;.3859,1.9091,-1.2239;-1.7111,2.0297,-1.4264; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NO2_H-TS1.log nprocshared=64 mem=60GB chk=NO2_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 NO2_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 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 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 1.3377 1.1993 1.1993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 17 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 16 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 18 18 108.7195 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 123.2912 126.863 118.3934 118.3927 123.2139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 6 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 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 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 18 17 18 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 2.6751 -0.6377 -176.8811 0.1974 176.2724 -0.1848 120.3341 -120.7907 -2.4664 177.5336 -178.0453 1.9546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.14533 0.00218 0.00426 0.00505 0.00635 0.00824 0.01471 0.01987 0.02773 0.03843 0.04275 0.04301 0.05922 0.06015 0.06100 0.06694 0.07402 0.08068 0.10517 0.12346 0.13348 0.13484 0.16219 0.17116 0.17893 0.19365 0.20827 0.21431 0.22037 0.22574 0.24417 0.29210 0.33536 0.33948 0.34126 0.34812 0.35273 0.37623 0.38076 0.40606 0.44531 0.49602 0.52394 0.57717 0.72680 0.84020 0.86279 0.97837 1.023027774e-10 0.00000000e+00 Linear search 1 2 0.00011330 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.76512 2.05556 2.05541 2.05539 2.03588 2.60430 2.59006 2.57837 3.03015 2.55223 2.49276 2.58768 2.27727 2.27727 1.89099 2.70714 2.30725 2.29102 1.87160 1.92141 1.92160 1.91980 1.92050 1.90874 2.29275 2.10306 1.88738 1.85849 2.53819 1.88650 2.17165 2.25527 1.85626 1.89620 1.70798 2.03167 2.03170 1.80315 1.80297 2.01730 1.75315 1.92644 2.19363 2.16311 2.04945 2.04180 2.19194 0.00224 -3.13782 2.09051 -1.04954 -2.08698 1.05614 3.14066 -0.00122 -0.00026 3.14104 0.00237 -3.14046 -3.13981 0.00055 -0.00014 -3.14156 -3.14055 1.23757 -1.23569 0.00075 -1.90432 1.90561 3.13963 -0.00227 -0.00065 3.14064 0.00049 -3.14080 -0.00092 2.08658 -2.08839 -0.00144 3.14047 3.13981 -0.00146 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 -0.00001 -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 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00015 0.00004 0.00018 0.00007 0.00016 0.00005 0.00004 -0.00001 0.00002 -0.00003 -0.00015 -0.00006 -0.00014 -0.00005 0.00002 0.00005 -0.00016 -0.00018 -0.00016 -0.00021 -0.00022 -0.00020 0.00016 0.00001 0.00006 -0.00009 -0.00005 0.00009 0.00020 0.00023 0.00024 -0.00002 -0.00006 -0.00019 -0.00023 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00015 0.00004 0.00018 0.00007 0.00016 0.00005 0.00004 -0.00001 0.00002 -0.00003 -0.00015 -0.00006 -0.00014 -0.00005 0.00002 0.00005 -0.00016 -0.00018 -0.00016 -0.00021 -0.00022 -0.00020 0.00016 0.00001 0.00006 -0.00009 -0.00005 0.00009 0.00020 0.00023 0.00024 -0.00002 -0.00006 -0.00019 -0.00023 2.76512 2.05556 2.05541 2.05539 2.03588 2.60431 2.59004 2.57835 3.03015 2.55223 2.49277 2.58767 2.27727 2.27727 1.89097 2.70712 2.30724 2.29102 1.87161 1.92141 1.92158 1.91983 1.92050 1.90873 2.29274 2.10306 1.88738 1.85849 2.53819 1.88651 2.17165 2.25527 1.85626 1.89620 1.70799 2.03170 2.03165 1.80315 1.80298 2.01730 1.75314 1.92644 2.19364 2.16310 2.04946 2.04180 2.19193 0.00239 -3.13778 2.09070 -1.04947 -2.08682 1.05619 3.14069 -0.00123 -0.00024 3.14102 0.00222 -3.14052 -3.13994 0.00050 -0.00011 -3.14151 -3.14071 1.23739 -1.23584 0.00054 -1.90454 1.90541 3.13978 -0.00226 -0.00058 3.14056 0.00044 -3.14071 -0.00073 2.08681 -2.08815 -0.00146 3.14041 3.13962 -0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000456 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.518235e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 1.4632 1.0878 1.0877 1.0877 1.0773 1.3781 1.3706 1.3644 1.6035 1.3506 1.3191 1.3693 1.2051 1.2051 1.0007 1.4326 1.2209 1.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 17 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 16 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 18 18 107.235 110.0889 110.0994 109.9967 110.0364 109.3626 131.3649 120.4962 108.1388 106.4839 145.4277 108.0884 124.4266 129.2175 106.3558 108.6443 97.8602 116.4063 116.4076 103.3129 103.3023 115.5827 100.4479 110.3771 125.6859 123.9369 117.4249 116.9864 125.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 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 18 17 0.1281 -179.784 119.7776 -60.1345 -119.5753 60.5126 179.9464 -0.0702 -0.0149 179.9685 0.136 -179.935 -179.8977 0.0313 -0.0078 -179.9979 -179.9403 70.9074 -70.7998 0.043 -109.1094 109.1835 179.8874 -0.13 -0.037 179.9456 0.0283 -179.9547 -0.0528 119.5522 -119.6561 -0.0825 179.9358 179.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 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 7 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;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;-.7183,1.4781,-1.041;.3859,1.9091,-1.2239;-1.7111,2.0297,-1.4264; 0.000000 2.549067 0.000000 2.827142 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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 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 17 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 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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|17 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|18 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 1.10433 0.88491 0.17381 0.23187 0.23458 0.73987 0.43907 0.54590 0.55456 0.48755 0.13698 0.33599 0.35041 0.15198 -0.00308 0.03447 0.00880 0.01225 0.00940 0.00961 0.01472 0.01405 1.10445 0.88458 0.24217 0.19717 0.19457 0.75571 0.52973 0.47117 0.47939 0.46629 0.17798 0.16982 0.31246 -0.22430 0.02511 0.01472 0.01809 0.00743 0.01430 0.01114 0.01734 0.02301 0.26869 0.48143 0.00955 -0.07057 0.00794 0.01002 0.00807 1.10463 0.88444 0.25077 0.19792 0.17120 0.77041 0.54868 0.48271 0.43590 0.50730 0.17723 0.18392 0.28519 0.22371 -0.01352 -0.07995 -0.03182 0.00965 0.01438 0.01308 0.02452 0.01734 1.09534 0.89599 0.25641 0.25952 0.27685 0.85795 0.59100 0.59887 0.62852 0.64001 0.31520 0.37339 0.48715 -0.21821 0.00278 -0.06153 -0.06100 0.00597 0.00798 0.00496 0.00891 0.01255 1.09557 0.89566 0.28381 0.24454 0.24413 0.88377 0.63606 0.56661 0.56409 0.76576 0.37409 0.31748 0.44896 -0.27065 0.05649 -0.07684 -0.02901 0.00507 0.00631 0.00488 0.00821 0.01089 1.13228 0.85456 0.13740 0.15224 0.18513 0.62488 0.32335 0.36103 0.40938 0.41232 0.09370 0.17379 0.27513 -0.05267 0.00616 -0.00154 0.02136 0.01347 0.01213 0.01503 0.01003 0.02093 0.18642 0.42078 0.07576 -0.05417 0.02903 0.01979 0.00672 0.25641 0.58190 0.13359 0.06532 0.00869 0.00534 0.00328 0.27189 0.48045 0.04126 0.01089 0.00656 0.01012 0.00538 0.26834 0.46393 0.03720 -0.00809 0.00354 0.00714 0.01315 0.26979 0.47151 0.00303 -0.02617 0.00360 0.00935 0.00866 0.25943 0.54468 0.19218 0.02853 0.00248 0.00225 0.00860 0.25947 0.54480 0.19230 0.02680 0.00215 0.00702 0.00419 1.10417 0.88489 0.22431 0.21946 0.21645 0.76206 0.50355 0.49958 0.52869 0.26894 0.05044 -0.01198 0.21826 0.21745 0.09622 0.02363 0.04470 0.01333 0.03033 0.02053 0.03813 0.03566 1.09556 0.89569 0.26468 0.26391 0.24534 0.90354 0.59931 0.61008 0.58336 0.47106 0.11761 0.29515 0.34924 0.29337 0.14783 0.09630 0.01264 0.01464 0.03963 0.01321 0.04997 0.04267 1.08460 0.90854 0.28217 0.35442 0.32296 1.02178 0.60883 0.73354 0.67750 0.93177 0.26780 0.53114 0.52117 -0.21543 -0.04073 -0.00313 0.00050 0.00282 0.00502 0.00102 0.00621 0.00626 1.08463 0.90852 0.30504 0.34220 0.30755 1.02612 0.65097 0.71417 0.65067 0.93166 0.32989 0.47936 0.47009 -0.23440 -0.02407 0.00454 0.01222 0.00299 0.00537 0.00190 0.00463 0.00652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.472004 0.107667 0.284865 -0.177689 0.021370 -0.035885 -0.180098 0.315673 -0.054529 0.173458 0.214791 0.260235 -0.038158 -0.036718 0.011176 -0.404795 -0.008769 0.019411 -0.00000 5.4152 -1.3434 1.1651 5.6997 -67.7412 -72.4612 -64.0045 -7.4612 2.3858 6.4956 0.3277 -4.3923 4.0645 -7.4612 2.3858 6.4956 200.6705 32.9774 22.9012 90.2388 31.2975 1.3877 66.5444 7.5543 21.5947 -14.4307 -1215.9648 -970.4957 -311.5730 -268.7622 70.6692 -266.1381 234.6903 48.0147 216.8963 -442.9342 -274.9642 -223.4034 109.7918 27.9416 -73.0912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.6385,-.0952,-.0568;-.2903,-1.5568,.5994;.3711,-2.2989,1.0145;-1.6646,-1.5113,.5069;.2132,-.4127,.0371;-1.9723,-.3351,-.1123;-3.0358,-2.277,.8307;-3.2465,-.6583,-.0112;-3.8965,-1.3483,.3094;2.1834,-.923,.3915;1.9278,.0196,-1.099;1.8523,.8261,.4804;-3.3573,-2.333,1.9908;-3.2651,-3.2643,.1789;-.851,.3044,-.384;-.7949,1.5794,-1.0346;.3088,2.065,-1.2261;-1.8518,2.0842,-1.3478; 0.000000 2.507437 0.000000 2.758682 1.077341 0.000000 3.637829 1.378136 2.241046 0.000000 1.463237 1.370600 2.130236 2.225734 0.000000 3.619167 2.197263 3.258527 1.364413 2.191986 0.000000 5.234193 2.847738 3.411933 1.603486 3.829001 2.406524 0.000000 4.917577 3.149448 4.102575 1.870418 3.468783 1.318473 1.836686 0.000000 5.686872 3.623791 4.428716 2.246515 4.223646 2.215182 1.369344 1.000671 0.000000 1.087756 2.562040 2.359090 3.894403 2.065783 4.227167 5.409755 5.451227 6.095263 0.000000 1.087678 3.207748 3.502217 4.222355 2.101765 4.038580 5.799598 5.330733 6.146332 1.781975 0.000000 1.087666 3.206753 3.499281 4.222930 2.101886 4.040711 5.800474 5.333227 6.148672 1.782398 1.774970 0.000000 5.844521 3.456115 3.854296 2.396275 4.500329 3.214494 1.205080 2.612408 2.021703 5.936719 6.558496 6.277069 0.000000 5.843328 3.455701 3.853920 2.396290 4.500045 3.215039 1.205079 2.612985 2.021556 5.934044 6.275646 6.558253 2.039266 0.000000 2.542464 2.178340 3.197878 2.180012 1.350581 1.319112 3.593375 2.608520 3.533741 3.363792 2.883401 2.885682 4.344762 4.345155 0.000000 3.111550 3.572144 4.538722 3.561659 2.476604 2.429453 4.834568 3.473518 4.471904 4.143199 3.138536 3.141715 5.570098 5.571029 1.432557 0.000000 2.793105 4.099816 4.905886 4.437101 2.782787 3.493490 5.854048 4.640371 5.629680 3.880543 2.611668 2.613255 6.567443 6.568764 2.270267 1.220942 0.000000 4.312546 4.414308 5.452828 4.050025 3.523734 2.719171 5.016769 3.354591 4.325440 5.324534 4.313874 4.318004 5.737994 5.738884 2.257931 1.212358 2.164111 0.000000 2.2145734 1.1564897 0.7682478 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=1543211741. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 1.55D-14 1.75D-09 XBig12= 1.78D-01 1.08D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.55D-14 1.75D-09 XBig12= 1.19D-02 2.64D-02. 51 vectors produced by pass 2 Test12= 1.55D-14 1.75D-09 XBig12= 3.37D-04 2.99D-03. 51 vectors produced by pass 3 Test12= 1.55D-14 1.75D-09 XBig12= 4.70D-06 5.02D-04. 51 vectors produced by pass 4 Test12= 1.55D-14 1.75D-09 XBig12= 4.77D-08 3.24D-05. 51 vectors produced by pass 5 Test12= 1.55D-14 1.75D-09 XBig12= 3.32D-10 2.46D-06. 51 vectors produced by pass 6 Test12= 1.55D-14 1.75D-09 XBig12= 2.14D-12 1.32D-07. 23 vectors produced by pass 7 Test12= 1.55D-14 1.75D-09 XBig12= 1.24D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 380 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 127.748 5.715 122.742 1.208 -29.262 83.036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 1 6 7 7 5 1 1 1 1 1 1 1 6 7 8 8 0.017936886 -0.008434486 -0.000665977 0.023029231 0.023141782 -0.011340534 0.000601351 0.000085703 -0.000594612 -0.021464903 0.020362581 -0.009525885 0.000654694 -0.016319436 0.009390309 0.002738495 -0.013429991 0.006428409 -0.003132036 -0.000774062 0.000403490 -0.007291089 -0.004497508 0.001802229 0.001843796 0.001893376 -0.000881150 -0.001974592 -0.002279646 0.002666813 0.001560435 -0.003861914 0.006550594 -0.002283377 -0.000059147 -0.002373502 0.001455822 0.000563527 -0.001221634 0.001420422 0.001348006 0.000317575 -0.008182980 -0.077801708 0.041402311 -0.009898862 0.047805261 -0.026337971 0.037851712 0.020761372 -0.006657572 -0.034865005 0.011496288 -0.009362892 0.077801708 0.018045040 9 -496.588213091 PT86375.200S 2021-03-13T17:18:16.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 17 18 C C C N N B C N O O 0.176481 0.392531 -0.177689 0.021370 0.279788 -0.309503 0.011176 -0.404795 -0.008769 0.019411 -0.00000 -10.43131 -10.35496 -10.35322 -10.32609 -6.81504 -1.38158 -1.20151 -1.19183 -1.05671 -0.95136 -0.87549 -0.82605 -0.76351 -0.71948 -0.69280 -0.67681 -0.63517 -0.61624 -0.60777 -0.60068 -0.57384 -0.53460 -0.53200 -0.50084 -0.44403 -0.43155 -0.42825 -0.42758 -0.41390 -0.39932 -0.39272 -0.33881 -0.05227 0.03507 0.05410 0.05537 0.05764 0.07780 0.07886 0.07942 0.08525 0.08829 0.09716 0.10203 0.11070 0.11762 0.12181 0.13547 0.13600 0.14701 0.15132 0.15421 0.15623 0.15939 0.16888 0.17883 0.18426 0.18651 0.19436 0.20524 0.21393 0.21463 0.21994 0.22925 0.23982 0.24159 0.24693 0.25184 0.25261 0.25393 0.26600 0.26816 0.27500 0.28488 0.29228 0.29701 0.31189 0.31425 0.32097 0.32627 0.33592 0.34004 0.34212 0.35066 0.36685 0.36816 0.37416 0.38334 0.39008 0.40452 0.41879 0.42993 0.44341 0.44884 0.45414 0.46151 0.47462 0.48742 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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 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|17 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|18 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 1.10436 0.88489 0.16826 0.23421 0.23497 0.74172 0.43145 0.55169 0.55597 0.48803 0.12759 0.33389 0.34663 0.14150 -0.00815 0.02499 0.01222 0.01239 0.01006 0.00840 0.01696 0.01086 1.10441 0.88463 0.24005 0.20179 0.19523 0.75486 0.53018 0.47384 0.48049 0.46405 0.19263 0.16560 0.31985 -0.26775 0.02081 0.01113 0.01339 0.00790 0.01375 0.01170 0.01802 0.02324 0.26925 0.48138 0.01097 -0.07140 0.00786 0.01015 0.00795 1.10462 0.88448 0.24678 0.20271 0.17148 0.77077 0.54809 0.48549 0.43544 0.51177 0.17848 0.17848 0.27925 0.25480 -0.03047 -0.07988 -0.03392 0.01028 0.01391 0.01388 0.02548 0.01719 1.09534 0.89599 0.25519 0.26206 0.27643 0.85763 0.59027 0.60233 0.62880 0.63384 0.31229 0.36613 0.48360 -0.21929 0.00753 -0.05914 -0.04949 0.00621 0.00804 0.00526 0.00921 0.01253 1.09551 0.89570 0.28110 0.25158 0.24692 0.88036 0.63271 0.57789 0.57098 0.73764 0.35049 0.31473 0.44893 -0.27473 0.06469 -0.06578 -0.03023 0.00540 0.00638 0.00528 0.00859 0.01118 1.13222 0.85461 0.13503 0.15630 0.18678 0.62063 0.31983 0.36764 0.40925 0.40495 0.09347 0.17740 0.27732 -0.02858 0.00633 -0.00006 0.01875 0.01410 0.01089 0.01460 0.01025 0.02040 0.18354 0.42166 0.05144 -0.04409 0.03182 0.01960 0.00710 0.25628 0.58883 0.16187 0.05114 0.00793 0.00504 0.00324 0.27135 0.48058 0.03828 0.01708 0.00592 0.00968 0.00657 0.27068 0.46898 0.01325 -0.01816 0.00370 0.00518 0.01322 0.27069 0.46897 0.01299 -0.01823 0.00335 0.01184 0.00691 0.26020 0.54620 0.20039 0.02427 0.00235 0.00238 0.00871 0.26019 0.54620 0.20038 0.02428 0.00211 0.00712 0.00421 1.10431 0.88500 0.21979 0.20514 0.21477 0.75764 0.49658 0.49549 0.53121 0.31558 0.05436 -0.01147 0.24039 0.26363 0.08876 0.03122 0.05590 0.01152 0.02837 0.01882 0.03835 0.03310 1.09572 0.89575 0.25918 0.25430 0.23820 0.90775 0.59475 0.59826 0.56870 0.50975 0.12131 0.31347 0.36532 0.24318 0.15224 0.08619 0.00145 0.01116 0.03691 0.01119 0.04811 0.03986 1.08467 0.90854 0.27852 0.35483 0.31612 1.02903 0.60609 0.73500 0.66386 0.92699 0.28439 0.52534 0.51398 -0.20581 -0.03842 0.00775 0.01169 0.00266 0.00466 0.00107 0.00559 0.00603 1.08467 0.90852 0.28953 0.35183 0.30694 1.03149 0.62560 0.73104 0.64872 0.92696 0.30432 0.50024 0.47929 -0.23099 -0.02222 0.00396 0.01219 0.00280 0.00522 0.00137 0.00518 0.00615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.432911 0.140202 0.283840 -0.189101 0.019205 -0.015329 -0.202114 0.328939 -0.074327 0.170539 0.243149 0.243485 -0.044496 -0.044486 -0.078470 -0.352754 -0.022551 0.027179 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.427584 -0.413904 -0.399318 -0.392724 -0.338814 -0.052271 0.035072 0.054104 0.055366 0.057635 2.126040 2.541316 1.270479 1.276183 1.278554 2.386845 0.150014 0.217807 0.764763 0.157357 4.948334965945D+02 6.0813 -0.9429 0.7822 6.2035 -69.2029 -74.2044 -63.9748 -9.1912 3.1464 6.7090 -0.0756 -5.0770 5.1526 -9.1912 3.1464 6.7090 214.7121 31.9299 21.2617 95.8805 34.8839 -0.4489 68.0085 7.9904 20.5981 -15.3694 -1276.1198 -1028.6738 -300.4734 -274.7155 70.6440 -261.4777 240.7077 44.1463 217.5103 -467.8091 -277.6869 -229.5465 113.0645 29.3391 -72.6678 0 -496.5882131 5.521E-9 5.75E-6 -0.0561898,-3.7746375,3.8308273,-6.8334212,2.3392506,4.9879822 C01 [X(C4H8B1N3O2)] 2.3925619 -0.3709631 0.3077354 0.000004905 -0.000005167 -0.000005434 0.000003922 0.000003360 -0.000007233 0.000000409 -0.000005482 -0.000010383 -0.000002344 0.000003503 -0.000001027 -0.000002962 -0.000002947 0.000001357 0.000000321 -0.000001009 0.000007766 -0.000006471 0.000001881 -0.000000658 0.000000772 0.000005973 0.000005961 0.000001185 0.000002204 0.000010921 -0.000000312 -0.000005517 -0.000009810 -0.000004795 0.000001382 -0.000005966 0.000002236 -0.000005223 -0.000004142 0.000004766 -0.000004574 0.000001922 -0.000001754 0.000003162 -0.000001849 0.000002718 0.000005913 -0.000016074 -0.000000377 -0.000001493 0.000018162 -0.000004442 -0.000000142 0.000004153 0.000002223 0.000004177 0.000012335 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.6385,-.0952,-.0568;-.2903,-1.5568,.5994;.3711,-2.2989,1.0145;-1.6646,-1.5113,.5069;.2132,-.4127,.0371;-1.9723,-.3351,-.1123;-3.0358,-2.277,.8307;-3.2465,-.6583,-.0112;-3.8965,-1.3483,.3094;2.1834,-.923,.3915;1.9278,.0196,-1.099;1.8523,.8261,.4804;-3.3573,-2.333,1.9908;-3.2651,-3.2643,.1789;-.851,.3044,-.384;-.7949,1.5794,-1.0346;.3088,2.065,-1.2261;-1.8518,2.0842,-1.3478; Gaussian 16 GINC-IRENE3750 ZOUBRITL NO2_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 0 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.6385,-.0952,-.0568;-.2903,-1.5568,.5994;.3711,-2.2989,1.0145;-1.6646,-1.5113,.5069;.2132,-.4127,.0371;-1.9723,-.3351,-.1123;-3.0358,-2.277,.8307;-3.2465,-.6583,-.0112;-3.8965,-1.3483,.3094;2.1834,-.923,.3915;1.9278,.0196,-1.099;1.8523,.8261,.4804;-3.3573,-2.333,1.9908;-3.2651,-3.2643,.1789;-.851,.3044,-.384;-.7949,1.5794,-1.0346;.3088,2.065,-1.2261;-1.8518,2.0842,-1.3478; NO2_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 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 1.4632 1.0878 1.0877 1.0877 1.0773 1.3781 1.3706 1.3644 1.6035 1.3506 1.3191 1.3693 1.2051 1.2051 1.0007 1.4326 1.2209 1.2124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 17 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 16 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 18 18 107.235 110.0889 110.0994 109.9967 110.0364 109.3626 131.3649 120.4962 108.1388 106.4839 145.4277 108.0884 124.4266 129.2175 106.3558 108.6443 97.8602 116.4063 116.4076 103.3129 103.3023 115.5827 100.4479 110.3771 125.6859 123.9369 117.4249 116.9864 125.5887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 6 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 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 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 18 17 18 0.1281 -179.784 119.7776 -60.1345 -119.5753 60.5126 179.9464 -0.0702 -0.0149 179.9685 0.136 -179.935 -179.8977 0.0313 -0.0078 -179.9979 -179.9403 70.9074 -70.7998 0.043 -109.1094 109.1835 179.8874 -0.13 -0.037 179.9456 0.0283 -179.9547 -0.0528 119.5522 -119.6561 -0.0825 179.9358 179.8979 -0.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15942 0.00201 0.00407 0.00506 0.00535 0.00715 0.01254 0.01659 0.02906 0.04213 0.04306 0.04690 0.05997 0.06041 0.06208 0.06630 0.07831 0.08574 0.10900 0.11274 0.13441 0.15753 0.16197 0.16777 0.18030 0.19080 0.20555 0.21955 0.22237 0.22363 0.22775 0.27583 0.29766 0.34152 0.35151 0.35469 0.36194 0.37636 0.38662 0.38972 0.40455 0.46509 0.48560 0.55794 0.58884 0.62121 0.82190 1.05507 R15 A23 A17 A11 A12 1 0.83232 0.27118 -0.23853 0.22680 -0.18976 A21 A20 R12 A16 A24 Angle between quadratic step and forces= 69.18 degrees. 1 2 0.00012689 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.76512 2.05556 2.05541 2.05539 2.03588 2.60430 2.59006 2.57837 3.03015 2.55223 2.49276 2.58768 2.27727 2.27727 1.89099 2.70714 2.30725 2.29102 1.87160 1.92141 1.92160 1.91980 1.92050 1.90874 2.29275 2.10306 1.88738 1.85849 2.53819 1.88650 2.17165 2.25527 1.85626 1.89620 1.70798 2.03167 2.03170 1.80315 1.80297 2.01730 1.75315 1.92644 2.19363 2.16311 2.04945 2.04180 2.19194 0.00224 -3.13782 2.09051 -1.04954 -2.08698 1.05614 3.14066 -0.00122 -0.00026 3.14104 0.00237 -3.14046 -3.13981 0.00055 -0.00014 -3.14156 -3.14055 1.23757 -1.23569 0.00075 -1.90432 1.90561 3.13963 -0.00227 -0.00065 3.14064 0.00049 -3.14080 -0.00092 2.08658 -2.08839 -0.00144 3.14047 3.13981 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00004 -0.00005 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00012 0.00002 0.00009 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 -0.00013 -0.00005 -0.00011 -0.00004 0.00004 0.00007 -0.00024 -0.00026 -0.00023 -0.00028 -0.00030 -0.00027 0.00015 -0.00013 0.00007 -0.00021 -0.00007 0.00020 0.00029 0.00034 0.00035 0.00035 0.00031 0.00004 -0.00000 2.76512 2.05556 2.05541 2.05539 2.03588 2.60431 2.59004 2.57835 3.03015 2.55223 2.49277 2.58767 2.27727 2.27727 1.89096 2.70709 2.30725 2.29102 1.87160 1.92141 1.92158 1.91983 1.92050 1.90873 2.29274 2.10306 1.88738 1.85849 2.53818 1.88651 2.17165 2.25527 1.85626 1.89620 1.70799 2.03171 2.03164 1.80315 1.80299 2.01730 1.75315 1.92644 2.19364 2.16311 2.04945 2.04180 2.19193 0.00232 -3.13783 2.09063 -1.04952 -2.08689 1.05614 3.14067 -0.00125 -0.00026 3.14100 0.00224 -3.14051 -3.13992 0.00051 -0.00009 -3.14149 -3.14079 1.23731 -1.23592 0.00047 -1.90461 1.90534 3.13978 -0.00239 -0.00058 3.14044 0.00042 -3.14061 -0.00063 2.08692 -2.08804 -0.00109 3.14078 3.13985 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000496 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.891648e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 1.4632 1.0878 1.0877 1.0877 1.0773 1.3781 1.3706 1.3644 1.6035 1.3506 1.3191 1.3693 1.2051 1.2051 1.0007 1.4326 1.2209 1.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 17 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 16 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 18 18 107.235 110.0889 110.0994 109.9967 110.0364 109.3626 131.3649 120.4962 108.1388 106.4839 145.4277 108.0884 124.4266 129.2175 106.3558 108.6443 97.8602 116.4063 116.4076 103.3129 103.3023 115.5827 100.4479 110.3771 125.6859 123.9369 117.4249 116.9864 125.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 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 18 17 0.1281 -179.784 119.7776 -60.1345 -119.5753 60.5126 179.9464 -0.0702 -0.0149 179.9685 0.136 -179.935 -179.8977 0.0313 -0.0078 -179.9979 -179.9403 70.9074 -70.7998 0.043 -109.1094 109.1835 179.8874 -0.13 -0.037 179.9456 0.0283 -179.9547 -0.0528 119.5522 -119.6561 -0.0825 179.9358 179.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.507437 0.000000 2.758682 1.077341 0.000000 3.637829 1.378136 2.241046 0.000000 1.463237 1.370600 2.130236 2.225734 0.000000 3.619167 2.197263 3.258527 1.364413 2.191986 0.000000 5.234193 2.847738 3.411933 1.603486 3.829001 2.406524 0.000000 4.917577 3.149448 4.102575 1.870418 3.468783 1.318473 1.836686 0.000000 5.686872 3.623791 4.428716 2.246515 4.223646 2.215182 1.369344 1.000671 0.000000 1.087756 2.562040 2.359090 3.894403 2.065783 4.227167 5.409755 5.451227 6.095263 0.000000 1.087678 3.207748 3.502217 4.222355 2.101765 4.038580 5.799598 5.330733 6.146332 1.781975 0.000000 1.087666 3.206753 3.499281 4.222930 2.101886 4.040711 5.800474 5.333227 6.148672 1.782398 1.774970 0.000000 5.844521 3.456115 3.854296 2.396275 4.500329 3.214494 1.205080 2.612408 2.021703 5.936719 6.558496 6.277069 0.000000 5.843328 3.455701 3.853920 2.396290 4.500045 3.215039 1.205079 2.612985 2.021556 5.934044 6.275646 6.558253 2.039266 0.000000 2.542464 2.178340 3.197878 2.180012 1.350581 1.319112 3.593375 2.608520 3.533741 3.363792 2.883401 2.885682 4.344762 4.345155 0.000000 3.111550 3.572144 4.538722 3.561659 2.476604 2.429453 4.834568 3.473518 4.471904 4.143199 3.138536 3.141715 5.570098 5.571029 1.432557 0.000000 2.793105 4.099816 4.905886 4.437101 2.782787 3.493490 5.854048 4.640371 5.629680 3.880543 2.611668 2.613255 6.567443 6.568764 2.270267 1.220942 0.000000 4.312546 4.414308 5.452828 4.050025 3.523734 2.719171 5.016769 3.354591 4.325440 5.324534 4.313874 4.318004 5.737994 5.738884 2.257931 1.212358 2.164111 0.000000 2.2145734 1.1564897 0.7682478 1 -496.588213091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=1543211741. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.55D-14 1.75D-09 XBig12= 6.20D+01 5.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.55D-14 1.75D-09 XBig12= 1.84D+01 1.36D+00. 54 vectors produced by pass 2 Test12= 1.55D-14 1.75D-09 XBig12= 3.07D-01 8.05D-02. 54 vectors produced by pass 3 Test12= 1.55D-14 1.75D-09 XBig12= 3.51D-03 8.38D-03. 54 vectors produced by pass 4 Test12= 1.55D-14 1.75D-09 XBig12= 3.42D-05 7.47D-04. 54 vectors produced by pass 5 Test12= 1.55D-14 1.75D-09 XBig12= 2.16D-07 6.94D-05. 53 vectors produced by pass 6 Test12= 1.55D-14 1.75D-09 XBig12= 1.64D-09 4.49D-06. 22 vectors produced by pass 7 Test12= 1.55D-14 1.75D-09 XBig12= 1.03D-11 3.88D-07. 3 vectors produced by pass 8 Test12= 1.55D-14 1.75D-09 XBig12= 6.62D-14 2.57D-08. 2 vectors produced by pass 9 Test12= 1.55D-14 1.75D-09 XBig12= 3.64D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 57 vectors. Isotropic polarizability for W= 0.000000 115.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.427584 -0.413904 -0.399318 -0.392724 -0.338814 -0.052271 0.035072 0.054104 0.055366 0.057635 2.126066 2.541316 1.270478 1.276183 1.278554 2.386845 0.150014 0.217807 0.764763 0.157357 4.948334963714D+02 PT18659.200S 2021-03-13T17:23:14.000 -10.43131 -10.35496 -10.35322 -10.32609 -6.81504 -1.38158 -1.20151 -1.19183 -1.05671 -0.95136 -0.87549 -0.82605 -0.76351 -0.71948 -0.69280 -0.67681 -0.63517 -0.61624 -0.60777 -0.60068 -0.57384 -0.53460 -0.53200 -0.50084 -0.44403 -0.43155 -0.42825 -0.42758 -0.41390 -0.39932 -0.39272 -0.33881 -0.05227 0.03507 0.05410 0.05537 0.05764 0.07780 0.07886 0.07942 0.08525 0.08829 0.09716 0.10203 0.11070 0.11762 0.12181 0.13547 0.13600 0.14701 0.15132 0.15421 0.15623 0.15939 0.16888 0.17883 0.18426 0.18651 0.19436 0.20524 0.21393 0.21463 0.21994 0.22925 0.23982 0.24159 0.24693 0.25184 0.25261 0.25393 0.26600 0.26816 0.27500 0.28488 0.29228 0.29701 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0.00025 0.00020 -0.00458 0.00046 0.00424 0.00545 0.00049 -0.00037 0.00038 -0.00162 -0.00060 -0.00012 0.00075 -0.00151 -0.00260 0.01239 -0.00026 -0.00129 -0.00018 0.00104 -0.00003 -0.00019 -0.00035 -0.00056 -0.00581 0.00424 -0.00161 -0.00102 -0.00147 0.00152 -0.00038 -0.00061 -0.00241 -0.00079 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 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 17 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 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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|17 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|18 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 1.10436 0.88489 0.16826 0.23421 0.23497 0.74172 0.43145 0.55169 0.55597 0.48803 0.12759 0.33389 0.34663 0.14150 -0.00815 0.02499 0.01222 0.01239 0.01006 0.00840 0.01696 0.01086 1.10441 0.88463 0.24005 0.20179 0.19523 0.75486 0.53018 0.47384 0.48049 0.46405 0.19263 0.16560 0.31985 -0.26775 0.02081 0.01113 0.01339 0.00790 0.01375 0.01170 0.01802 0.02324 0.26925 0.48138 0.01097 -0.07140 0.00786 0.01015 0.00795 1.10462 0.88448 0.24678 0.20271 0.17148 0.77077 0.54809 0.48549 0.43544 0.51177 0.17848 0.17848 0.27925 0.25480 -0.03047 -0.07988 -0.03392 0.01028 0.01391 0.01388 0.02548 0.01719 1.09534 0.89599 0.25519 0.26206 0.27643 0.85763 0.59027 0.60233 0.62880 0.63384 0.31229 0.36613 0.48360 -0.21929 0.00753 -0.05914 -0.04949 0.00621 0.00804 0.00526 0.00921 0.01253 1.09551 0.89570 0.28110 0.25158 0.24692 0.88036 0.63271 0.57789 0.57098 0.73764 0.35049 0.31473 0.44893 -0.27473 0.06469 -0.06578 -0.03023 0.00540 0.00638 0.00528 0.00859 0.01118 1.13222 0.85461 0.13503 0.15630 0.18678 0.62063 0.31983 0.36764 0.40925 0.40495 0.09347 0.17740 0.27732 -0.02858 0.00633 -0.00006 0.01875 0.01410 0.01089 0.01460 0.01025 0.02040 0.18354 0.42166 0.05144 -0.04409 0.03182 0.01960 0.00710 0.25628 0.58883 0.16187 0.05114 0.00793 0.00504 0.00324 0.27135 0.48058 0.03828 0.01708 0.00592 0.00968 0.00657 0.27068 0.46898 0.01325 -0.01816 0.00370 0.00518 0.01322 0.27069 0.46897 0.01299 -0.01823 0.00335 0.01184 0.00691 0.26020 0.54620 0.20039 0.02427 0.00235 0.00238 0.00871 0.26019 0.54620 0.20038 0.02428 0.00211 0.00712 0.00421 1.10431 0.88500 0.21979 0.20514 0.21477 0.75764 0.49658 0.49549 0.53121 0.31558 0.05436 -0.01147 0.24039 0.26363 0.08876 0.03122 0.05590 0.01152 0.02837 0.01882 0.03835 0.03310 1.09572 0.89575 0.25918 0.25430 0.23820 0.90775 0.59475 0.59826 0.56870 0.50975 0.12131 0.31347 0.36532 0.24318 0.15224 0.08619 0.00145 0.01116 0.03691 0.01119 0.04811 0.03986 1.08467 0.90854 0.27852 0.35483 0.31612 1.02903 0.60609 0.73500 0.66386 0.92699 0.28439 0.52534 0.51398 -0.20581 -0.03842 0.00775 0.01169 0.00266 0.00466 0.00107 0.00559 0.00603 1.08467 0.90852 0.28953 0.35183 0.30694 1.03149 0.62560 0.73104 0.64872 0.92696 0.30432 0.50024 0.47929 -0.23099 -0.02222 0.00396 0.01219 0.00280 0.00522 0.00137 0.00518 0.00615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.432911 0.140203 0.283840 -0.189101 0.019205 -0.015329 -0.202114 0.328939 -0.074327 0.170539 0.243149 0.243485 -0.044496 -0.044486 -0.078470 -0.352753 -0.022551 0.027179 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 17 18 C C C N N B C N O O 0.224262 0.424042 -0.189101 0.019205 0.313609 -0.365422 -0.078470 -0.352753 -0.022551 0.027179 -0.00000 130.157 14.966 133.504 -4.441 -33.985 83.001 129.203 5.643 122.740 0.248 -28.071 81.873 -1353.8971 -0.0005 -0.0005 0.0005 3.5098 9.8792 11.8752 54.8368 134.8341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1353.8970 54.6457 134.8305 173.4378 211.3012 225.0508 260.0354 292.5539 319.8218 420.5138 452.8717 591.8217 623.6006 626.0561 642.1392 733.7368 799.3049 808.6125 885.5005 895.3835 969.5547 988.3179 1018.6803 1086.3261 1136.9134 1153.3508 1177.8271 1200.1045 1218.6017 1289.9205 1311.4193 1408.3752 1421.3923 1447.4748 1468.1583 1489.3829 1514.6524 1562.3223 1602.1653 1648.8332 1828.7194 1886.0804 2497.2318 2549.0312 3094.5399 3188.7225 3194.2299 3290.0837 1.0647 8.2374 3.1127 2.8033 5.0153 1.1595 1.5656 2.0588 3.0567 6.4550 6.7608 4.3864 4.3913 3.6134 4.7002 10.5642 5.5590 1.3004 8.3337 1.8877 1.0500 1.5359 4.8607 1.7840 1.0464 1.3069 1.1668 2.6565 1.4649 4.2001 1.4582 7.1633 4.2092 6.8584 1.2690 1.0388 1.1817 4.5933 4.8344 12.5368 1.1261 1.0594 1.0558 1.1197 1.0317 1.1070 1.1073 1.1000 1.1499 0.0145 0.0333 0.0497 0.1319 0.0346 0.0624 0.1038 0.1842 0.6725 0.8170 0.9052 1.0061 0.8344 1.1419 3.3509 2.0925 0.5010 3.8501 0.8916 0.5815 0.8839 2.9718 1.2404 0.7969 1.0243 0.9537 2.2542 1.2817 4.1175 1.4776 8.3714 5.0105 8.4663 1.6116 1.3577 1.5973 6.6056 7.3115 20.0812 2.2189 2.2204 3.8791 4.2863 5.8209 6.6318 6.6568 7.0153 4067.6882 1.8568 0.6485 5.2188 5.4714 0.2759 1.6259 3.8627 1.6201 0.2378 1.6375 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