Gaussian 16 GINC-IRENE3242 ZOUBRITL MeQHBFA TS1 rough ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 176.8822 0 1 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5995,-.1003,-.0452;-.2929,-1.6118,.6717;.3431,-2.3726,1.091;-1.6524,-1.4865,.5626;.2044,-.4894,.0977;-.759,.3037,-.349;-1.8699,-.3005,-.0672;-3.0386,-2.1806,.8806;-3.3321,-.6588,.0725;-3.9508,-1.2276,.352;1.6264,.8112,-.6371;2.0328,.0823,.9376;2.1466,-.891,-.5568;-3.5215,-2.2288,2.4576;-2.9398,-2.6622,3.4512;-4.7573,-1.6966,2.6341;-5.0167,-1.7374,3.569;-3.4414,-3.5152,-.002;-4.2582,-3.6455,-.9127;-2.7357,-4.6122,.3723;-2.9917,-5.3819,-.1618; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFA_TS1.log nprocshared=64 mem=60GB chk=MeQHBFA_TS1_rough.chk # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solv 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=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 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=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=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBFA TS1 rough Add virtual bond connecting atoms H10 and H9 Dist= 1.67D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.4554 1.0871 1.0895 1.0892 1.0766 1.3697 1.3552 1.3603 1.5825 1.3255 1.2956 1.4212 1.65 1.65 0.8857 1.2303 1.357 0.9712 1.2303 1.357 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.5412 109.7198 109.4826 109.9231 109.9101 110.2195 133.0089 122.2361 104.755 105.9848 144.414 109.6011 127.9402 120.2414 111.8137 105.7179 111.7285 101.1478 117.4703 117.4594 100.7871 100.761 114.5944 95.7192 130.0733 112.2947 117.632 110.6079 130.0733 112.2947 117.632 110.6079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 174.7069 -6.1429 -65.7591 113.3911 55.3224 -125.5274 -179.9666 -0.0917 -0.0175 179.8574 -0.8025 179.9882 179.2414 0.0322 -0.0024 -179.9251 -179.947 71.544 -71.4732 -0.0747 -108.5837 108.3991 -179.3119 -0.0338 0.0218 0.1182 121.1934 -120.9362 -54.4984 125.5048 -163.2149 16.7882 89.5529 -90.4439 -105.5749 74.4282 3.1215 -176.8753 110.3697 -69.6272 179.9996 0.0023 179.9996 0.0023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09757 0.00014 0.00036 0.00075 0.00349 0.00541 0.00999 0.01608 0.01930 0.02049 0.02299 0.02446 0.03370 0.03554 0.04454 0.05170 0.05529 0.06041 0.06141 0.06313 0.07227 0.07477 0.09207 0.10349 0.10927 0.12383 0.13391 0.13716 0.13763 0.14975 0.16931 0.17694 0.18261 0.18917 0.19956 0.21786 0.26978 0.29552 0.31098 0.32734 0.35418 0.35578 0.36405 0.36865 0.37650 0.37825 0.38236 0.39017 0.42319 0.45223 0.49436 0.51960 0.52056 0.60050 0.62035 0.81639 0.82629 2.718149462e-09 0.00000000e+00 Linear search 1 2 0.00013847 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.74775 2.05643 2.06121 2.06106 2.03633 2.59267 2.56924 2.57158 2.99521 2.50933 2.45951 2.61873 3.04564 3.05056 1.74278 2.29474 2.54855 1.83244 2.29204 2.55475 1.83237 1.87689 1.91567 1.91471 1.91836 1.91818 1.91958 2.31804 2.13369 1.83144 1.84084 2.55520 1.88709 2.23412 2.09265 1.95638 1.83168 1.96445 1.75147 2.02132 2.04091 1.83658 1.76720 1.99133 1.70663 2.16083 2.00278 2.11885 1.86498 2.21621 1.95008 2.11680 1.86229 3.11975 -0.03189 -1.07700 2.05454 1.03409 -2.11756 3.13508 0.00825 -0.00113 -3.12796 -0.00281 -3.13499 3.13412 0.00193 0.00000 3.13300 3.09755 1.13159 -1.29403 -0.02908 -1.99504 1.86252 -3.13496 -0.00192 0.00115 0.03824 2.14245 -2.06292 -0.69130 2.49093 -2.60747 0.57475 1.75449 -1.34647 -1.80097 1.32658 0.08146 -3.07418 2.04461 -1.11104 3.09905 -0.00299 -3.13464 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00005 -0.00000 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00004 0.00016 -0.00006 0.00004 0.00011 -0.00004 0.00004 0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00011 -0.00007 -0.00010 -0.00007 -0.00011 -0.00008 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00015 0.00001 0.00004 0.00014 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00017 -0.00017 -0.00009 0.00036 0.00029 0.00033 0.00026 0.00030 0.00022 0.00020 0.00017 0.00010 0.00006 0.00026 0.00023 0.00005 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00005 -0.00000 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00004 0.00016 -0.00006 0.00004 0.00011 -0.00004 0.00004 0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00011 -0.00007 -0.00010 -0.00007 -0.00011 -0.00008 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00015 0.00001 0.00004 0.00014 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00017 -0.00017 -0.00009 0.00036 0.00029 0.00033 0.00026 0.00030 0.00022 0.00020 0.00017 0.00010 0.00006 0.00026 0.00023 0.00005 -0.00002 0.00001 -0.00002 2.74775 2.05643 2.06120 2.06106 2.03633 2.59267 2.56924 2.57158 2.99522 2.50933 2.45951 2.61871 3.04559 3.05055 1.74283 2.29474 2.54855 1.83244 2.29204 2.55475 1.83237 1.87690 1.91567 1.91470 1.91836 1.91818 1.91958 2.31804 2.13369 1.83144 1.84083 2.55524 1.88706 2.23411 2.09265 1.95638 1.83167 1.96446 1.75143 2.02128 2.04087 1.83673 1.76714 1.99138 1.70673 2.16079 2.00282 2.11885 1.86496 2.21617 1.95013 2.11680 1.86228 3.11965 -0.03197 -1.07710 2.05447 1.03398 -2.11764 3.13510 0.00826 -0.00114 -3.12798 -0.00279 -3.13501 3.13416 0.00194 0.00001 3.13302 3.09770 1.13160 -1.29400 -0.02894 -1.99504 1.86255 -3.13499 -0.00192 0.00114 0.03807 2.14228 -2.06302 -0.69094 2.49121 -2.60714 0.57502 1.75479 -1.34624 -1.80076 1.32675 0.08156 -3.07412 2.04487 -1.11081 3.09910 -0.00300 -3.13463 -0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000663 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.581805e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.454 1.0882 1.0907 1.0907 1.0776 1.372 1.3596 1.3608 1.585 1.3279 1.3015 1.3858 1.6117 1.6143 0.9222 1.2143 1.3486 0.9697 1.2129 1.3519 0.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.5378 109.7601 109.7047 109.9139 109.9034 109.9841 132.8141 122.2517 104.9335 105.4722 146.4023 108.1221 128.0054 119.9003 112.0922 104.9476 112.5544 100.3521 115.8131 116.9354 105.2281 101.2533 114.095 97.7825 123.8065 114.7507 121.4011 106.8555 126.9796 111.7316 121.2838 106.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 178.7488 -1.8274 -61.7074 117.7164 59.249 -121.3271 179.6271 0.4726 -0.0645 -179.219 -0.1609 -179.6218 179.5716 0.1107 0.0001 179.5079 177.4766 64.8353 -74.1426 -1.666 -114.3074 106.7147 -179.6201 -0.11 0.0659 2.1912 122.7536 -118.1969 -39.6085 142.7195 -149.3972 32.9309 100.5251 -77.1468 -103.1877 76.0074 4.6675 -176.1374 117.1472 -63.6577 177.5625 -0.1712 -179.6015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 8 5 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 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 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1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66139 0.60432 0.75052 0.75765 0.57450 0.15096 0.34691 0.35572 0.00708 0.00887 0.00666 0.01105 0.00792 1.99611 0.68402 0.76024 0.67809 0.63834 0.42532 0.20856 0.19277 0.35416 0.00533 0.00924 0.00804 0.01221 0.01470 0.52264 0.26173 0.00367 0.00527 0.00371 1.99665 0.68312 0.78328 0.67562 0.61002 0.47177 0.12282 0.14118 0.31142 0.00604 0.00773 0.00873 0.01511 0.01028 1.99700 0.78710 0.81523 0.82497 0.86616 0.72859 0.31164 0.34346 0.50331 0.00959 0.01118 0.00890 0.01756 0.01747 1.99730 0.84075 0.69062 0.87814 0.76275 0.82753 0.14759 0.40192 0.43045 0.00892 0.01705 0.00939 0.01198 0.02474 1.99741 0.80934 0.86957 0.78537 0.75653 0.85732 0.41911 0.34479 0.47622 0.00813 0.01002 0.00808 0.01537 0.01412 1.99630 0.55459 0.50472 0.47049 0.55425 0.31838 0.13543 0.16879 0.17461 0.01238 0.01027 0.01282 0.00839 0.01380 0.41195 0.30400 0.01248 0.00949 0.00311 0.54476 0.40929 0.00648 0.00210 0.00117 0.52294 0.27533 0.00139 0.00590 0.00382 0.52594 0.27994 0.00237 0.00244 0.00619 0.52612 0.28323 0.00293 0.00462 0.00349 1.99692 0.69928 0.60045 0.49560 0.76949 0.40888 0.08522 0.21665 0.14023 0.03296 0.02319 0.01343 0.02131 0.02077 1.99742 0.91525 1.02848 0.87638 0.95479 0.94900 0.63778 0.57589 0.53040 0.00683 0.00708 0.00698 0.00340 0.00273 1.99713 0.90563 0.93825 1.04991 0.93644 0.91185 0.52278 0.69786 0.53572 0.00853 0.00323 0.00111 0.00477 0.00494 0.47924 0.13950 0.00794 0.00848 0.02122 1.99684 0.70065 0.57170 0.67450 0.61955 0.40465 0.14580 0.12995 0.16527 0.02175 0.01572 0.02695 0.01921 0.02807 1.99742 0.91496 0.89249 1.08635 0.88146 0.94961 0.53675 0.69658 0.51281 0.00872 0.00731 0.00372 0.00411 0.00323 1.99714 0.90399 1.04350 0.84453 1.03753 0.91625 0.66733 0.42403 0.66294 0.00281 0.00347 0.00705 0.00356 0.00556 0.47876 0.13921 0.00896 0.01634 0.01252 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.239780 0.012880 0.202977 0.156233 -0.242167 -0.049127 -0.371402 0.064773 0.258972 0.036200 0.190605 0.183124 0.179628 0.475638 -0.492429 -0.518147 0.343618 0.479391 -0.495519 -0.519685 0.344220 -0.00000 5.9807 1.2842 -0.0979 6.1178 -79.9726 -76.2533 -81.7023 -11.5559 -6.2362 5.4081 -0.6632 3.0561 -2.3929 -11.5559 -6.2362 5.4081 505.1090 363.0097 -176.1556 177.2476 179.3716 7.1381 151.6072 170.7796 -78.8447 4.7201 -3696.5708 -2022.1023 -1036.5871 -1438.6686 153.3838 -1143.5758 471.1625 448.1199 450.6650 -1116.0896 -604.4212 -710.2185 -8.8505 191.2267 -469.8993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1114,-.0333;-.3057,-1.5957,.7218;.322,-2.3211,1.2127;-1.6646,-1.4943,.5625;.2033,-.5024,.094;-.7484,.2584,-.434;-1.8626,-.3493,-.1458;-3.081,-2.1377,.8656;-3.2571,-.6346,-.0437;-3.9129,-1.1929,.2861;1.6293,.8057,-.6182;2.0235,.064,.9556;2.155,-.8972,-.5448;-3.5121,-2.1861,2.4178;-2.7465,-2.4456,3.3239;-4.8219,-1.9612,2.6474;-4.9602,-2.0549,3.6026;-3.4771,-3.4609,.0301;-4.2383,-3.5284,-.9117;-2.8319,-4.5558,.4912;-3.116,-5.3001,-.0616; 0.000000 2.529270 0.000000 2.839620 1.077578 0.000000 3.593267 1.371983 2.247898 0.000000 1.454048 1.359581 2.138516 2.166144 0.000000 2.408840 2.229286 3.242126 2.214602 1.327882 0.000000 3.470552 2.174927 3.241312 1.360821 2.085374 1.301519 0.000000 5.177552 2.831462 3.425644 1.584998 3.749168 3.587728 2.388687 0.000000 4.883130 3.196932 4.151212 1.908514 3.465583 2.691356 1.426992 1.765508 0.000000 5.625016 3.655678 4.479479 2.285164 4.178065 3.555132 2.258701 1.385775 0.922240 0.000000 1.088214 3.362548 3.852067 4.187345 2.062057 2.446786 3.708198 5.749165 5.126514 5.960530 0.000000 1.090743 2.869544 2.941045 4.023034 2.091977 3.106764 4.060269 5.559851 5.419493 6.104790 1.783959 0.000000 1.090667 2.854300 2.911367 4.021411 2.091230 3.126887 4.074377 5.562749 5.441544 6.131622 1.783781 1.786733 0.000000 6.035360 3.675129 4.021368 2.708210 4.694594 4.663366 3.559060 1.611684 2.920807 2.385619 6.678557 6.151788 6.523410 0.000000 5.966047 3.667550 3.726716 3.114654 4.786375 5.042435 4.149055 2.499987 3.857594 3.486822 6.727506 5.887273 6.433432 1.214324 0.000000 7.198797 4.923213 5.352389 3.812290 5.822393 5.569136 4.376922 2.497270 3.383815 2.644247 7.741986 7.336458 7.745933 1.348634 2.236054 0.000000 7.746327 5.493076 5.803760 4.518532 6.432814 6.275693 5.153059 3.320936 4.267631 3.583089 8.331826 7.763241 8.316626 1.875499 2.265096 0.969688 0.000000 6.081074 3.743710 4.138968 2.726937 4.722485 4.636258 3.509911 1.614285 2.835814 2.323658 6.685784 6.598330 6.214758 2.706982 3.523339 3.302700 4.115674 0.000000 6.819835 4.676511 5.173768 3.596557 5.467740 5.171900 4.041963 2.536251 3.176584 2.644920 7.300693 7.456739 6.923318 3.662702 4.619413 3.932431 4.803243 1.212893 0.000000 6.296948 3.898356 3.932145 3.277282 5.079369 5.326724 4.363459 2.459611 3.980283 3.538336 7.062507 6.718110 6.271145 3.128977 3.533382 3.916833 4.523807 1.351917 2.236457 0.000000 7.010324 4.715292 4.724216 4.120687 5.836035 6.053215 5.107642 3.295725 4.667637 4.198211 7.752956 7.498145 6.884877 4.000214 4.443701 4.625698 5.230518 1.876525 2.262982 0.969649 0.000000 1.2051521 0.4814976 0.4242437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=686152880. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.27D-14 1.52D-09 XBig12= 9.58D-02 7.17D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.27D-14 1.52D-09 XBig12= 1.06D-02 2.45D-02. 60 vectors produced by pass 2 Test12= 1.27D-14 1.52D-09 XBig12= 2.06D-04 3.84D-03. 60 vectors produced by pass 3 Test12= 1.27D-14 1.52D-09 XBig12= 3.09D-06 4.24D-04. 60 vectors produced by pass 4 Test12= 1.27D-14 1.52D-09 XBig12= 3.23D-08 3.09D-05. 60 vectors produced by pass 5 Test12= 1.27D-14 1.52D-09 XBig12= 1.98D-10 1.53D-06. 57 vectors produced by pass 6 Test12= 1.27D-14 1.52D-09 XBig12= 1.05D-12 1.04D-07. 17 vectors produced by pass 7 Test12= 1.27D-14 1.52D-09 XBig12= 5.08D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 434 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 123.687 -0.768 106.110 8.805 -18.318 93.920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 1 6 7 7 7 5 1 1 1 1 1 6 8 8 1 6 8 8 1 -0.002127745 -0.000122443 -0.000009470 0.001053545 -0.002066574 0.001061077 0.000191808 -0.000712466 0.000497031 -0.003675871 -0.004213784 0.002317779 0.004084571 0.000120589 0.000006659 0.002262081 0.005872892 -0.002861834 -0.000760766 0.000745701 -0.000436266 -0.004826989 -0.010149717 0.004890035 -0.005028353 -0.006353406 0.002149637 0.002277652 0.001244191 -0.001523115 -0.000017521 0.000658981 -0.000409206 0.000679820 0.000025871 0.000654990 0.000712168 -0.000547085 -0.000224923 -0.003654349 -0.003385807 0.031439104 0.000552721 0.005122539 -0.032146859 -0.002961989 0.003439110 -0.013265909 0.007326681 -0.003339350 -0.002114718 -0.015811375 -0.020686904 -0.020765950 0.014465209 0.017866363 0.020448396 0.009417151 0.008705984 0.011849597 -0.004158450 0.007775314 -0.001556053 0.032146859 0.009020362 9 -685.085917925 PT39498.700S 2021-03-10T16:48:13.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 18 19 20 C C C N N N B C O O C O O 0.313577 0.215857 0.156233 -0.242167 -0.049127 -0.112430 0.100972 0.475638 -0.492429 -0.174529 0.479391 -0.495519 -0.175466 -0.00000 -14.53585 -14.51207 -10.40506 -10.40504 -10.35730 -10.35637 -10.32658 -6.85846 -1.23882 -1.19810 -1.19538 -1.10293 -1.10174 -1.04834 -0.93867 -0.86702 -0.77979 -0.74217 -0.71954 -0.71319 -0.66252 -0.61548 -0.61013 -0.58674 -0.56474 -0.56188 -0.55925 -0.54156 -0.52838 -0.52611 -0.51816 -0.51121 -0.48460 -0.46655 -0.45272 -0.42890 -0.40398 -0.39791 -0.39556 -0.39318 -0.36435 -0.34983 -0.32480 0.04508 0.06322 0.07626 0.10000 0.13926 0.17711 0.18453 0.19180 0.19976 0.20907 0.21757 0.23925 0.24172 0.28435 0.30333 0.31965 0.33549 0.35889 0.37119 0.40890 0.41874 0.43530 0.45868 0.48888 0.50730 0.55383 0.56776 0.57755 0.59620 0.60602 0.61419 0.63714 0.66204 0.68737 0.69406 0.71273 0.73127 0.74293 0.75853 0.76680 0.77178 0.78434 0.79874 0.81249 0.82283 0.84932 0.86073 0.86617 0.87214 0.88829 0.89322 0.91168 0.92336 0.94144 0.95085 0.96434 0.97850 0.99129 0.99553 0.99907 1.01198 1.02985 1.05277 1.06638 1.07398 1.11709 1.12781 1.15859 1.16307 1.17343 1.19724 1.22053 1.24837 1.29265 1.31331 1.31454 1.33364 1.34827 1.38900 1.40637 1.42833 1.45977 1.47447 1.48330 1.52687 1.55755 1.57444 1.57770 1.60251 1.62658 1.64025 1.68650 1.69649 1.71906 1.72644 1.75197 1.77166 1.78197 1.81219 1.83835 1.84450 1.86788 1.88899 1.90184 1.91115 1.92688 1.94045 1.95191 1.98637 2.01083 2.03089 2.03749 2.07784 2.08710 2.09058 2.10237 2.10626 2.12416 2.13969 2.15557 2.20050 2.21455 2.25851 2.26801 2.29141 2.31461 2.33790 2.34824 2.35601 2.37931 2.42159 2.42907 2.44084 2.47428 2.49815 2.52681 2.56979 2.58177 2.59300 2.60369 2.61633 2.63641 2.64218 2.65341 2.71087 2.72885 2.74230 2.76609 2.77935 2.79701 2.81270 2.82053 2.83869 2.86043 2.93702 2.94426 2.95824 2.96288 2.99993 3.01120 3.07773 3.09839 3.13437 3.17334 3.24147 3.26158 3.28120 3.28800 3.48125 3.50430 3.56243 3.56538 3.70408 3.95163 44 45 46 47 48 49 50 51 52 53 O|O|O|O|O|V|V|V|V|V -0.39556 -0.39318 -0.36435 -0.34983 -0.32480 0.04508 0.06322 0.07626 0.10000 0.13926 -0.00009 0.00012 0.00016 -0.00124 0.00074 0.00026 -0.00335 -0.00413 -0.00647 -0.00365 0.00011 -0.00063 -0.00002 0.00246 -0.00097 -0.00110 0.00396 0.00883 0.01187 0.00505 -0.00675 0.00365 0.00368 -0.01137 0.00843 0.00317 -0.01465 -0.02552 -0.03987 -0.00917 0.03324 -0.00233 0.01135 0.00360 -0.00657 -0.01026 -0.01016 -0.02053 -0.00285 -0.04094 0.05522 -0.01157 0.01088 -0.00563 -0.01543 -0.01848 0.00290 -0.01096 0.03252 -0.02317 -0.00238 0.00014 -0.00122 0.00318 -0.00341 0.00146 0.04413 0.04284 0.07416 0.05219 -0.00398 0.00179 0.00609 -0.00804 0.00665 0.00449 -0.02652 -0.04274 -0.08683 -0.01615 0.01880 -0.00104 -0.00412 0.00756 0.00408 -0.02875 -0.04499 -0.07025 0.01213 -0.14042 0.03055 -0.00667 -0.01084 0.00320 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0.00022 0.00181 -0.00604 -0.00046 0.00422 -0.00086 0.00186 0.00168 0.00197 0.00234 -0.00015 -0.00112 -0.00179 -0.00448 -0.00149 0.00415 -0.00733 -0.00034 -0.00007 -0.00044 -0.00045 -0.00266 0.00500 0.00097 -0.00319 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66129 0.60455 0.74954 0.75781 0.57506 0.15018 0.34786 0.35623 0.00725 0.00859 0.00650 0.01109 0.00816 1.99611 0.68400 0.75788 0.67077 0.64458 0.43056 0.21278 0.20537 0.34177 0.00549 0.00985 0.00806 0.01164 0.01400 0.52216 0.26197 0.00358 0.00503 0.00402 1.99668 0.68574 0.78853 0.66494 0.60622 0.47925 0.12627 0.15373 0.28259 0.00680 0.00783 0.00921 0.01486 0.00951 1.99700 0.78745 0.81540 0.82809 0.85928 0.72991 0.31261 0.35911 0.48715 0.01078 0.01169 0.00824 0.01696 0.01682 1.99731 0.84165 0.68725 0.86653 0.77174 0.83235 0.14970 0.40360 0.42522 0.00922 0.01743 0.00940 0.01152 0.02383 1.99738 0.80766 0.86112 0.78729 0.77248 0.84832 0.41294 0.35712 0.47540 0.00869 0.00995 0.00783 0.01517 0.01377 1.99635 0.55505 0.51058 0.49372 0.57255 0.28630 0.12967 0.16574 0.17639 0.01212 0.01021 0.01341 0.00947 0.01269 0.40175 0.28613 0.01556 0.00900 0.00393 0.54793 0.44851 0.00611 0.00198 0.00128 0.52250 0.27552 0.00139 0.00594 0.00378 0.52529 0.28075 0.00234 0.00242 0.00623 0.52547 0.28255 0.00295 0.00458 0.00346 1.99694 0.69801 0.63647 0.47384 0.78183 0.39247 0.02551 0.24925 0.15175 0.03314 0.02703 0.01064 0.02418 0.02197 1.99742 0.91330 1.02270 0.85439 0.99366 0.94252 0.60285 0.57526 0.55482 0.00630 0.00756 0.00590 0.00365 0.00450 1.99719 0.90835 0.93643 1.06445 0.92076 0.91835 0.50842 0.71781 0.51519 0.00946 0.00353 0.00083 0.00569 0.00489 0.48129 0.14259 0.00716 0.00904 0.02179 1.99693 0.69898 0.56407 0.68800 0.63823 0.38938 0.15757 0.11690 0.14838 0.02375 0.01630 0.03141 0.01853 0.02684 1.99742 0.91310 0.88523 1.09448 0.89226 0.94234 0.53508 0.69756 0.50249 0.00938 0.00755 0.00434 0.00392 0.00294 1.99719 0.90745 1.04286 0.84786 1.03074 0.92118 0.67118 0.42230 0.65189 0.00326 0.00391 0.00801 0.00358 0.00550 0.48106 0.14342 0.00949 0.01579 0.01282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.240332 0.007130 0.203251 0.167837 -0.240489 -0.046756 -0.375107 0.055759 0.283628 -0.005808 0.190868 0.182976 0.180986 0.476958 -0.484840 -0.511343 0.338127 0.484728 -0.488083 -0.516915 0.337424 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.395564 -0.393184 -0.364352 -0.349831 -0.324800 0.045078 0.063220 0.076256 0.100001 0.139258 2.198233 2.348209 1.654227 2.306556 2.192112 2.027202 1.748947 1.898003 1.652717 2.006985 6.808155898616D+02 5.9465 1.0669 0.1866 6.0443 -80.4632 -73.8137 -80.0865 -9.6592 -6.8719 2.8399 -2.3421 4.3075 -1.9654 -9.6592 -6.8719 2.8399 513.7835 353.1561 -163.8185 163.8075 169.6496 7.1691 145.0450 156.7497 -65.9128 13.8477 -3779.3967 -1947.3650 -966.2404 -1404.8220 172.2189 -1088.9988 427.9013 398.0393 394.5475 -1042.0393 -585.4510 -642.3126 -36.2339 147.1334 -418.1892 0 -685.0859179 4.766E-9 4.3E-6 -1.7412999,3.2024953,-1.4611954,-7.1813684,-5.1090948,2.1113757 C01 [X(C5H8B1N3O4)] 2.3395276 0.4197486 0.0734077 0.000002322 -0.000004563 -0.000001304 0.000001221 -0.000001541 0.000002478 -0.000001296 -0.000002129 0.000001824 0.000002694 -0.000002824 -0.000001179 0.000002436 -0.000004057 0.000001398 0.000002369 -0.000003988 -0.000000641 0.000004319 0.000002101 -0.000001990 -0.000002514 0.000005631 0.000011668 -0.000010208 -0.000006402 0.000000936 0.000007028 0.000007684 -0.000012081 0.000004992 -0.000005256 -0.000000609 0.000001389 -0.000004135 0.000000244 0.000001380 -0.000006626 0.000002442 -0.000003047 -0.000003655 -0.000003863 -0.000000800 0.000007854 -0.000003904 -0.000003324 0.000008332 -0.000001634 -0.000001382 0.000007601 -0.000002480 -0.000000997 0.000001694 0.000001882 0.000000719 0.000002691 0.000002030 -0.000003209 0.000000470 0.000000688 -0.000004092 0.000001118 0.000004094 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1114,-.0333;-.3057,-1.5957,.7218;.322,-2.3211,1.2127;-1.6646,-1.4943,.5625;.2033,-.5024,.094;-.7484,.2584,-.434;-1.8626,-.3493,-.1458;-3.081,-2.1377,.8656;-3.2571,-.6346,-.0437;-3.9129,-1.1929,.2861;1.6293,.8057,-.6182;2.0235,.064,.9556;2.155,-.8972,-.5448;-3.5121,-2.1861,2.4178;-2.7465,-2.4456,3.3239;-4.8219,-1.9612,2.6474;-4.9602,-2.0549,3.6026;-3.4771,-3.4609,.0301;-4.2383,-3.5284,-.9117;-2.8319,-4.5558,.4912;-3.116,-5.3001,-.0616; Gaussian 16 GINC-IRENE3242 ZOUBRITL MeQHBFA TS1 rough ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1114,-.0333;-.3057,-1.5957,.7218;.322,-2.3211,1.2127;-1.6646,-1.4943,.5625;.2033,-.5024,.094;-.7484,.2584,-.434;-1.8626,-.3493,-.1458;-3.081,-2.1377,.8656;-3.2571,-.6346,-.0437;-3.9129,-1.1929,.2861;1.6293,.8057,-.6182;2.0235,.064,.9556;2.155,-.8972,-.5448;-3.5121,-2.1861,2.4178;-2.7465,-2.4456,3.3239;-4.8219,-1.9612,2.6474;-4.9602,-2.0549,3.6026;-3.4771,-3.4609,.0301;-4.2383,-3.5284,-.9117;-2.8319,-4.5558,.4912;-3.116,-5.3001,-.0616; MeQHBFA TS1 rough Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.454 1.0882 1.0907 1.0907 1.0776 1.372 1.3596 1.3608 1.585 1.3279 1.3015 1.3858 1.6117 1.6143 0.9222 1.2143 1.3486 0.9697 1.2129 1.3519 0.9696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.5378 109.7601 109.7047 109.9139 109.9034 109.9841 132.8141 122.2517 104.9335 105.4722 146.4023 108.1221 128.0054 119.9003 112.0922 104.9476 112.5544 100.3521 115.8131 116.9354 105.2281 101.2533 114.095 97.7825 123.8065 114.7507 121.4011 106.8555 126.9796 111.7316 121.2838 106.7012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 178.7488 -1.8274 -61.7074 117.7164 59.249 -121.3271 179.6271 0.4726 -0.0645 -179.219 -0.1609 -179.6218 179.5716 0.1107 0.0001 179.5079 177.4766 64.8353 -74.1426 -1.666 -114.3074 106.7147 -179.6201 -0.11 0.0659 2.1912 122.7536 -118.1969 -39.6085 142.7195 -149.3972 32.9309 100.5251 -77.1468 -103.1877 76.0074 4.6675 -176.1374 117.1472 -63.6577 177.5625 -0.1712 -179.6015 -0.3539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.13546 0.00028 0.00036 0.00087 0.00423 0.00530 0.01004 0.01619 0.02054 0.02121 0.02615 0.02751 0.03532 0.03873 0.04642 0.05261 0.05514 0.06073 0.06148 0.06342 0.07783 0.08134 0.10345 0.10988 0.12487 0.13706 0.14056 0.14731 0.15128 0.15319 0.16669 0.18269 0.19965 0.20932 0.21603 0.22801 0.28009 0.29570 0.30794 0.31809 0.35199 0.35333 0.36264 0.37944 0.38766 0.39626 0.40468 0.40813 0.43241 0.45606 0.51441 0.52697 0.52726 0.59275 0.64757 0.89706 0.90478 R15 A11 A12 A24 A18 1 0.75490 0.30215 -0.26071 0.23417 -0.21087 R12 D31 D32 D37 A22 Angle between quadratic step and forces= 83.92 degrees. 1 2 0.00013721 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.74775 2.05643 2.06121 2.06106 2.03633 2.59267 2.56924 2.57158 2.99521 2.50933 2.45951 2.61873 3.04564 3.05056 1.74278 2.29474 2.54855 1.83244 2.29204 2.55475 1.83237 1.87689 1.91567 1.91471 1.91836 1.91818 1.91958 2.31804 2.13369 1.83144 1.84084 2.55520 1.88709 2.23412 2.09265 1.95638 1.83168 1.96445 1.75147 2.02132 2.04091 1.83658 1.76720 1.99133 1.70663 2.16083 2.00278 2.11885 1.86498 2.21621 1.95008 2.11680 1.86229 3.11975 -0.03189 -1.07700 2.05454 1.03409 -2.11756 3.13508 0.00825 -0.00113 -3.12796 -0.00281 -3.13499 3.13412 0.00193 0.00000 3.13300 3.09755 1.13159 -1.29403 -0.02908 -1.99504 1.86252 -3.13496 -0.00192 0.00115 0.03824 2.14245 -2.06292 -0.69130 2.49093 -2.60747 0.57475 1.75449 -1.34647 -1.80097 1.32658 0.08146 -3.07418 2.04461 -1.11104 3.09905 -0.00299 -3.13464 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 0.00013 -0.00004 0.00002 0.00008 -0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00033 -0.00033 -0.00032 -0.00032 -0.00033 -0.00033 0.00003 -0.00003 -0.00001 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00017 0.00004 0.00008 0.00011 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00013 -0.00011 -0.00006 0.00014 0.00008 0.00011 0.00005 0.00008 0.00002 -0.00017 -0.00018 -0.00026 -0.00026 -0.00012 -0.00012 0.00004 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 0.00013 -0.00004 0.00002 0.00008 -0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00033 -0.00033 -0.00032 -0.00032 -0.00033 -0.00033 0.00003 -0.00003 -0.00001 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00017 0.00004 0.00008 0.00011 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00013 -0.00011 -0.00006 0.00014 0.00008 0.00011 0.00005 0.00008 0.00002 -0.00017 -0.00018 -0.00026 -0.00026 -0.00012 -0.00012 0.00004 -0.00002 -0.00003 -0.00004 2.74775 2.05643 2.06121 2.06106 2.03633 2.59267 2.56924 2.57158 2.99522 2.50933 2.45951 2.61872 3.04560 3.05055 1.74283 2.29474 2.54854 1.83244 2.29204 2.55475 1.83237 1.87690 1.91568 1.91469 1.91836 1.91818 1.91958 2.31804 2.13369 1.83144 1.84083 2.55523 1.88706 2.23411 2.09265 1.95638 1.83167 1.96446 1.75144 2.02130 2.04087 1.83671 1.76716 1.99135 1.70671 2.16078 2.00282 2.11885 1.86496 2.21619 1.95011 2.11680 1.86228 3.11943 -0.03222 -1.07732 2.05422 1.03376 -2.11789 3.13511 0.00822 -0.00114 -3.12803 -0.00283 -3.13502 3.13413 0.00194 0.00001 3.13305 3.09772 1.13163 -1.29395 -0.02897 -1.99506 1.86255 -3.13497 -0.00192 0.00114 0.03812 2.14234 -2.06299 -0.69116 2.49101 -2.60736 0.57481 1.75458 -1.34645 -1.80114 1.32640 0.08121 -3.07444 2.04449 -1.11116 3.09909 -0.00300 -3.13467 -0.00621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000559 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.416924e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.454 1.0882 1.0907 1.0907 1.0776 1.372 1.3596 1.3608 1.585 1.3279 1.3015 1.3858 1.6117 1.6143 0.9222 1.2143 1.3486 0.9697 1.2129 1.3519 0.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.5378 109.7601 109.7047 109.9139 109.9034 109.9841 132.8141 122.2517 104.9335 105.4722 146.4023 108.1221 128.0054 119.9003 112.0922 104.9476 112.5544 100.3521 115.8131 116.9354 105.2281 101.2533 114.095 97.7825 123.8065 114.7507 121.4011 106.8555 126.9796 111.7316 121.2838 106.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 178.7488 -1.8274 -61.7074 117.7164 59.249 -121.3271 179.6271 0.4726 -0.0645 -179.219 -0.1609 -179.6218 179.5716 0.1107 0.0001 179.5079 177.4766 64.8353 -74.1426 -1.666 -114.3074 106.7147 -179.6201 -0.11 0.0659 2.1912 122.7536 -118.1969 -39.6085 142.7195 -149.3972 32.9309 100.5251 -77.1468 -103.1877 76.0074 4.6675 -176.1374 117.1472 -63.6577 177.5625 -0.1712 -179.6015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.529270 0.000000 2.839620 1.077578 0.000000 3.593267 1.371983 2.247898 0.000000 1.454048 1.359581 2.138516 2.166144 0.000000 2.408840 2.229286 3.242126 2.214602 1.327882 0.000000 3.470552 2.174927 3.241312 1.360821 2.085374 1.301519 0.000000 5.177552 2.831462 3.425644 1.584998 3.749168 3.587728 2.388687 0.000000 4.883130 3.196932 4.151212 1.908514 3.465583 2.691356 1.426992 1.765508 0.000000 5.625016 3.655678 4.479479 2.285164 4.178065 3.555132 2.258701 1.385775 0.922240 0.000000 1.088214 3.362548 3.852067 4.187345 2.062057 2.446786 3.708198 5.749165 5.126514 5.960530 0.000000 1.090743 2.869544 2.941045 4.023034 2.091977 3.106764 4.060269 5.559851 5.419493 6.104790 1.783959 0.000000 1.090667 2.854300 2.911367 4.021411 2.091230 3.126887 4.074377 5.562749 5.441544 6.131622 1.783781 1.786733 0.000000 6.035360 3.675129 4.021368 2.708210 4.694594 4.663366 3.559060 1.611684 2.920807 2.385619 6.678557 6.151788 6.523410 0.000000 5.966047 3.667550 3.726716 3.114654 4.786375 5.042435 4.149055 2.499987 3.857594 3.486822 6.727506 5.887273 6.433432 1.214324 0.000000 7.198797 4.923213 5.352389 3.812290 5.822393 5.569136 4.376922 2.497270 3.383815 2.644247 7.741986 7.336458 7.745933 1.348634 2.236054 0.000000 7.746327 5.493076 5.803760 4.518532 6.432814 6.275693 5.153059 3.320936 4.267631 3.583089 8.331826 7.763241 8.316626 1.875499 2.265096 0.969688 0.000000 6.081074 3.743710 4.138968 2.726937 4.722485 4.636258 3.509911 1.614285 2.835814 2.323658 6.685784 6.598330 6.214758 2.706982 3.523339 3.302700 4.115674 0.000000 6.819835 4.676511 5.173768 3.596557 5.467740 5.171900 4.041963 2.536251 3.176584 2.644920 7.300693 7.456739 6.923318 3.662702 4.619413 3.932431 4.803243 1.212893 0.000000 6.296948 3.898356 3.932145 3.277282 5.079369 5.326724 4.363459 2.459611 3.980283 3.538336 7.062507 6.718110 6.271145 3.128977 3.533382 3.916833 4.523807 1.351917 2.236457 0.000000 7.010324 4.715292 4.724216 4.120687 5.836035 6.053215 5.107642 3.295725 4.667637 4.198211 7.752956 7.498145 6.884877 4.000214 4.443701 4.625698 5.230518 1.876525 2.262982 0.969649 0.000000 1.2051521 0.4814976 0.4242437 1 -685.085917925 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=686152880. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.27D-14 1.52D-09 XBig12= 5.01D+01 2.30D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.27D-14 1.52D-09 XBig12= 7.34D+00 4.82D-01. 63 vectors produced by pass 2 Test12= 1.27D-14 1.52D-09 XBig12= 1.22D-01 4.57D-02. 63 vectors produced by pass 3 Test12= 1.27D-14 1.52D-09 XBig12= 1.78D-03 5.82D-03. 63 vectors produced by pass 4 Test12= 1.27D-14 1.52D-09 XBig12= 2.11D-05 6.59D-04. 63 vectors produced by pass 5 Test12= 1.27D-14 1.52D-09 XBig12= 1.07D-07 4.03D-05. 59 vectors produced by pass 6 Test12= 1.27D-14 1.52D-09 XBig12= 5.43D-10 2.77D-06. 18 vectors produced by pass 7 Test12= 1.27D-14 1.52D-09 XBig12= 2.38D-12 1.78D-07. 3 vectors produced by pass 8 Test12= 1.27D-14 1.52D-09 XBig12= 9.73D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 458 with 66 vectors. Isotropic polarizability for W= 0.000000 103.73 Bohr**3. 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0.00458 0.00346 1.99694 0.69801 0.63647 0.47384 0.78183 0.39247 0.02551 0.24925 0.15175 0.03314 0.02703 0.01064 0.02418 0.02197 1.99742 0.91330 1.02270 0.85439 0.99366 0.94252 0.60285 0.57526 0.55482 0.00630 0.00756 0.00590 0.00365 0.00450 1.99719 0.90835 0.93643 1.06445 0.92076 0.91835 0.50842 0.71781 0.51519 0.00946 0.00353 0.00083 0.00569 0.00489 0.48129 0.14259 0.00716 0.00904 0.02179 1.99693 0.69898 0.56407 0.68800 0.63823 0.38938 0.15757 0.11690 0.14838 0.02375 0.01630 0.03141 0.01853 0.02684 1.99742 0.91310 0.88523 1.09448 0.89226 0.94234 0.53508 0.69756 0.50249 0.00938 0.00755 0.00434 0.00392 0.00294 1.99719 0.90745 1.04286 0.84786 1.03074 0.92118 0.67118 0.42230 0.65189 0.00326 0.00391 0.00801 0.00358 0.00550 0.48106 0.14342 0.00949 0.01579 0.01282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.240332 0.007130 0.203251 0.167837 -0.240489 -0.046755 -0.375107 0.055759 0.283628 -0.005808 0.190868 0.182976 0.180986 0.476958 -0.484840 -0.511343 0.338127 0.484728 -0.488083 -0.516915 0.337424 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 18 19 20 C C C N N N B C O O C O O 0.314498 0.210381 0.167837 -0.240489 -0.046755 -0.091479 0.049951 0.476958 -0.484840 -0.173216 0.484728 -0.488083 -0.179490 0.00000 127.723 13.514 95.988 -1.084 -13.462 87.465 125.250 1.816 101.973 10.262 -19.514 95.274 -987.3114 -6.5009 -0.0008 -0.0005 -0.0005 3.0096 10.8012 18.9909 31.2870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -987.3113 18.4118 31.2486 53.9216 71.1651 82.6284 98.3799 118.5028 184.4767 272.6067 289.7192 321.4783 341.5619 428.3199 511.8549 565.0601 606.7732 660.3281 664.0641 689.0066 704.9246 722.3753 743.4244 763.9395 785.7390 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AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1114,-.0333;-.3057,-1.5957,.7218;.322,-2.3211,1.2127;-1.6646,-1.4943,.5625;.2033,-.5024,.094;-.7484,.2584,-.434;-1.8626,-.3493,-.1458;-3.081,-2.1377,.8656;-3.2571,-.6346,-.0437;-3.9129,-1.1929,.2861;1.6293,.8057,-.6182;2.0235,.064,.9556;2.155,-.8972,-.5448;-3.5121,-2.1861,2.4178;-2.7465,-2.4456,3.3239;-4.8219,-1.9612,2.6474;-4.9602,-2.0549,3.6026;-3.4771,-3.4609,.0301;-4.2383,-3.5284,-.9117;-2.8319,-4.5558,.4912;-3.116,-5.3001,-.0616; Gaussian 16 GINC-IRENE3242 ZOUBRITL MeQHBFA TS1 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(ts,maxstep=10,noeigentest,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1114,-.0333;-.3057,-1.5957,.7218;.322,-2.3211,1.2127;-1.6646,-1.4943,.5625;.2033,-.5024,.094;-.7484,.2584,-.434;-1.8626,-.3493,-.1458;-3.081,-2.1377,.8656;-3.2571,-.6346,-.0437;-3.9129,-1.1929,.2861;1.6293,.8057,-.6182;2.0235,.064,.9556;2.155,-.8972,-.5448;-3.5121,-2.1861,2.4178;-2.7465,-2.4456,3.3239;-4.8219,-1.9612,2.6474;-4.9602,-2.0549,3.6026;-3.4771,-3.4609,.0301;-4.2383,-3.5284,-.9117;-2.8319,-4.5558,.4912;-3.116,-5.3001,-.0616; nprocshared=64 mem=60GB oldchk=MeQHBFA_TS1_rough.chk chk=MeQHBFA_TS1.chk # opt=(ts,maxstep=10,noeigentest,ReadFC) freq wb97xd/genecp scrf=(solv 1/5=1,6=300,8=10,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=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 MeQHBFA TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFA_TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.13549 0.00033 0.00037 0.00105 0.00436 0.00529 0.01004 0.01620 0.02053 0.02119 0.02621 0.02750 0.03531 0.03873 0.04656 0.05264 0.05515 0.06076 0.06148 0.06349 0.07782 0.08132 0.10345 0.10998 0.12490 0.13706 0.14057 0.14734 0.15128 0.15333 0.16670 0.18269 0.19965 0.20933 0.21603 0.22801 0.28009 0.29570 0.30794 0.31805 0.35199 0.35332 0.36264 0.37944 0.38766 0.39624 0.40466 0.40813 0.43239 0.45606 0.51438 0.52698 0.52726 0.59272 0.64757 0.89702 0.90453 1.704608676e-11 0.00000000e+00 Linear search 1 2 0.00017497 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.74879 2.05455 2.05900 2.05874 2.03401 2.58877 2.56526 2.56857 2.99246 2.50224 2.45372 2.61701 3.04949 3.05196 1.75063 2.28514 2.54791 1.82793 2.28308 2.55336 1.82783 1.87783 1.91424 1.91288 1.91815 1.91793 1.92228 2.31741 2.13379 1.83197 1.84122 2.55519 1.88676 2.23169 2.09737 1.95408 1.83617 1.96134 1.75739 2.02892 2.04130 1.82781 1.76613 1.98596 1.70223 2.16596 1.99783 2.11896 1.88278 2.21440 1.95119 2.11757 1.88122 3.10820 -0.04473 -1.08906 2.04119 1.02331 -2.12962 3.13604 0.00133 0.00001 -3.13469 -0.00489 -3.13592 3.13187 0.00084 -0.00088 3.13670 3.11309 1.15086 -1.27609 -0.02152 -1.98375 1.87249 -3.13331 -0.00137 0.00138 0.02903 2.14081 -2.07421 -0.69902 2.47410 -2.62042 0.55270 1.75019 -1.35987 -1.90703 1.22589 -0.01811 3.11481 1.93211 -1.21815 3.10514 -0.00587 3.13769 -0.01203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00004 0.00004 0.00034 0.00035 0.00034 0.00035 0.00036 0.00037 0.00036 0.00033 0.00036 0.00033 0.00032 0.00029 0.00000 0.00001 0.00005 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00004 0.00004 0.00034 0.00035 0.00034 0.00035 0.00036 0.00037 0.00036 0.00033 0.00036 0.00033 0.00032 0.00029 0.00000 0.00001 0.00005 0.00002 2.74879 2.05455 2.05900 2.05874 2.03401 2.58877 2.56525 2.56857 2.99246 2.50224 2.45372 2.61701 3.04949 3.05196 1.75061 2.28514 2.54792 1.82793 2.28308 2.55336 1.82783 1.87783 1.91425 1.91288 1.91814 1.91793 1.92229 2.31741 2.13379 1.83197 1.84122 2.55520 1.88676 2.23169 2.09737 1.95407 1.83617 1.96134 1.75739 2.02895 2.04127 1.82778 1.76612 1.98597 1.70222 2.16600 1.99780 2.11895 1.88278 2.21440 1.95119 2.11757 1.88122 3.10816 -0.04476 -1.08910 2.04116 1.02327 -2.12966 3.13604 0.00132 0.00001 -3.13471 -0.00489 -3.13592 3.13187 0.00084 -0.00088 3.13671 3.11309 1.15088 -1.27609 -0.02154 -1.98374 1.87246 -3.13331 -0.00137 0.00138 0.02905 2.14085 -2.07417 -0.69868 2.47445 -2.62008 0.55305 1.75055 -1.35951 -1.90667 1.22622 -0.01775 3.11514 1.93243 -1.21786 3.10515 -0.00585 3.13774 -0.01201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000739 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.310060e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.4546 1.0872 1.0896 1.0894 1.0764 1.3699 1.3575 1.3592 1.5835 1.3241 1.2985 1.3849 1.6137 1.615 0.9264 1.2092 1.3483 0.9673 1.2082 1.3512 0.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.592 109.678 109.6001 109.9016 109.8895 110.1388 132.778 122.2572 104.9641 105.4941 146.4017 108.1034 127.8666 120.1704 111.9603 105.205 112.3764 100.6909 116.2484 116.9577 104.7256 101.1917 113.7869 97.5304 124.1005 114.4671 121.4072 107.8751 126.8757 111.7947 121.3278 107.7857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 178.0869 -2.5626 -62.3987 116.9518 58.6311 -122.0184 179.6818 0.0764 0.0007 -179.6046 -0.2804 -179.6749 179.4428 0.0483 -0.0507 179.7196 178.3668 65.9393 -73.1143 -1.2331 -113.6606 107.2857 -179.5255 -0.0783 0.0789 1.6632 122.6592 -118.8434 -40.051 141.7553 -150.1391 31.6673 100.2786 -77.9151 -109.2648 70.2383 -1.0375 178.4657 110.7017 -69.7951 177.9115 -0.3361 179.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 8 5 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 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0.000000 2.529270 0.000000 2.839620 1.077578 0.000000 3.593267 1.371983 2.247898 0.000000 1.454048 1.359581 2.138516 2.166144 0.000000 2.408840 2.229286 3.242126 2.214602 1.327882 0.000000 3.470552 2.174927 3.241312 1.360821 2.085374 1.301519 0.000000 5.177552 2.831462 3.425644 1.584998 3.749168 3.587728 2.388687 0.000000 4.883130 3.196932 4.151212 1.908514 3.465583 2.691356 1.426992 1.765508 0.000000 5.625016 3.655678 4.479479 2.285164 4.178065 3.555132 2.258701 1.385775 0.922240 0.000000 1.088214 3.362548 3.852067 4.187345 2.062057 2.446786 3.708198 5.749165 5.126514 5.960530 0.000000 1.090743 2.869544 2.941045 4.023034 2.091977 3.106764 4.060269 5.559851 5.419493 6.104790 1.783959 0.000000 1.090667 2.854300 2.911367 4.021411 2.091230 3.126887 4.074377 5.562749 5.441544 6.131622 1.783781 1.786733 0.000000 6.035360 3.675129 4.021368 2.708210 4.694594 4.663366 3.559060 1.611684 2.920807 2.385619 6.678557 6.151788 6.523410 0.000000 5.966047 3.667550 3.726716 3.114654 4.786375 5.042435 4.149055 2.499987 3.857594 3.486822 6.727506 5.887273 6.433432 1.214324 0.000000 7.198797 4.923213 5.352389 3.812290 5.822393 5.569136 4.376922 2.497270 3.383815 2.644247 7.741986 7.336458 7.745933 1.348634 2.236054 0.000000 7.746327 5.493076 5.803760 4.518532 6.432814 6.275693 5.153059 3.320936 4.267631 3.583089 8.331826 7.763241 8.316626 1.875499 2.265096 0.969688 0.000000 6.081074 3.743710 4.138968 2.726937 4.722485 4.636258 3.509911 1.614285 2.835814 2.323658 6.685784 6.598330 6.214758 2.706982 3.523339 3.302700 4.115674 0.000000 6.819835 4.676511 5.173768 3.596557 5.467740 5.171900 4.041963 2.536251 3.176584 2.644920 7.300693 7.456739 6.923318 3.662702 4.619413 3.932431 4.803243 1.212893 0.000000 6.296948 3.898356 3.932145 3.277282 5.079369 5.326724 4.363459 2.459611 3.980283 3.538336 7.062507 6.718110 6.271145 3.128977 3.533382 3.916833 4.523807 1.351917 2.236457 0.000000 7.010324 4.715292 4.724216 4.120687 5.836035 6.053215 5.107642 3.295725 4.667637 4.198211 7.752956 7.498145 6.884877 4.000214 4.443701 4.625698 5.230518 1.876525 2.262982 0.969649 0.000000 1.2051521 0.4814976 0.4242437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1238,-.0376;-.3075,-1.6012,.7172;.3196,-2.3315,1.1987;-1.6651,-1.4935,.5688;.2011,-.508,.0934;-.7502,.2555,-.4217;-1.8639,-.3456,-.1314;-3.0802,-2.1355,.8733;-3.2605,-.6307,-.0297;-3.9181,-1.1962,.2959;1.6338,.789,-.6271;2.0233,.0551,.9495;2.1484,-.9149,-.5455;-3.5238,-2.1826,2.4242;-2.7744,-2.446,3.336;-4.8323,-1.9381,2.6384;-4.9986,-2.0224,3.5876;-3.4765,-3.4622,.0419;-4.3096,-3.5503,-.8286;-2.7415,-4.5305,.4217;-3.027,-5.2885,-.107; 0.000000 2.526398 0.000000 2.834834 1.076351 0.000000 3.590373 1.369918 2.244563 0.000000 1.454598 1.357475 2.135633 2.163280 0.000000 2.409388 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0.54639 0.55216 0.49220 0.12673 0.33130 0.34174 0.11634 -0.00275 0.00485 0.01398 0.01004 0.01193 0.00864 0.01544 0.01126 1.10438 0.88461 0.23849 0.20630 0.19645 0.75463 0.52962 0.47999 0.48075 0.48727 0.18610 0.17361 0.28858 0.13673 0.07793 0.02878 0.02768 0.00836 0.01535 0.01162 0.01677 0.02212 0.26776 0.47904 0.00708 -0.05767 0.00753 0.01030 0.00834 1.10448 0.88451 0.24647 0.20387 0.18361 0.76295 0.54545 0.48566 0.45881 0.48883 0.19655 0.20111 0.29302 -0.02736 0.01712 0.08816 0.04171 0.01092 0.01335 0.01308 0.02347 0.01630 1.09541 0.89598 0.25328 0.25990 0.27403 0.87250 0.58874 0.59887 0.62489 0.60471 0.29444 0.33919 0.45558 -0.29664 -0.08399 -0.07791 -0.07247 0.00845 0.00989 0.00674 0.01381 0.01466 1.09592 0.89539 0.20939 0.27888 0.24631 0.93256 0.50679 0.62602 0.56561 0.81917 0.11570 0.32267 0.37146 0.11338 0.17617 0.06915 0.02711 0.00745 0.01462 0.00779 0.00923 0.02089 1.09565 0.89567 0.27226 0.24801 0.24417 0.89890 0.62086 0.57037 0.56451 0.73464 0.34433 0.30145 0.42267 -0.46087 0.18022 -0.05513 -0.05140 0.00714 0.00823 0.00649 0.01350 0.01182 1.13215 0.85471 0.15689 0.14794 0.17531 0.64811 0.37094 0.36705 0.41440 0.10988 0.07715 0.11752 0.10521 -0.03831 -0.05801 -0.05537 -0.00252 0.02430 0.02118 0.02657 0.01713 0.02571 0.18700 0.42104 0.00917 -0.00214 0.02780 0.01618 0.00714 0.25967 0.56766 0.13051 0.03898 0.00984 0.00470 0.00287 0.26942 0.46817 0.01906 0.00536 0.00298 0.01141 0.00773 0.27053 0.47388 0.02749 -0.00781 0.00473 0.00533 0.01193 0.27057 0.47507 0.03066 -0.00654 0.00581 0.00908 0.00714 1.10495 0.88454 0.19960 0.14223 0.25369 0.79655 0.46275 0.36630 0.54822 0.41993 0.06485 0.23869 0.19577 0.12598 0.11272 0.07531 0.02321 0.05416 0.03976 0.01899 0.03679 0.03653 1.08456 0.90868 0.34525 0.28523 0.33337 1.00685 0.71488 0.61048 0.69479 0.87005 0.49529 0.49764 0.42896 -0.01035 0.02063 -0.00009 -0.00717 0.00346 0.00562 0.00301 0.00198 0.00217 1.08452 0.90876 0.30662 0.35840 0.30562 1.00285 0.66349 0.74737 0.66244 0.79962 0.39238 0.61633 0.42700 -0.14543 -0.00455 0.02225 -0.01829 0.00570 0.00157 0.00046 0.00324 0.00222 0.26372 0.35728 0.02279 -0.01612 0.01559 0.01803 0.02970 1.10495 0.88455 0.18527 0.21173 0.19816 0.79701 0.42327 0.50797 0.44326 0.42002 0.13059 0.18446 0.18013 0.06815 0.08631 0.08112 0.03287 0.03749 0.02123 0.04568 0.03303 0.04893 1.08456 0.90868 0.29860 0.36963 0.29594 1.00617 0.63297 0.75852 0.62864 0.87431 0.41993 0.59840 0.40625 -0.02191 -0.00293 0.01508 -0.00362 0.00424 0.00579 0.00189 0.00265 0.00178 1.08452 0.90875 0.34713 0.27621 0.34740 1.00225 0.72986 0.61295 0.73021 0.80065 0.54268 0.34618 0.55444 -0.13492 0.01397 -0.01118 0.00320 0.00144 0.00202 0.00408 0.00182 0.00373 0.26370 0.35518 0.03070 -0.01548 0.01742 0.02519 0.02071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.396941 -0.356132 0.277613 -0.252063 0.319964 -0.431662 0.126511 0.362054 0.333802 -0.014216 0.215854 0.213916 0.208214 -0.201516 -0.295307 -0.142565 0.309009 -0.126183 -0.285570 -0.167374 0.302592 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.411604 -0.405993 -0.376350 -0.366357 -0.340678 0.029019 0.036011 0.043204 0.048982 0.054915 2.350408 1.751223 1.777899 2.252567 2.126387 1.726095 0.172116 1.615128 0.382101 0.470854 6.830071981443D+02 6.1314 1.1944 0.0251 6.2467 -83.5882 -76.9057 -82.8811 -11.1203 -6.8543 3.5319 -2.4632 4.2193 -1.7561 -11.1203 -6.8543 3.5319 540.2509 370.1990 -176.4080 176.5234 183.7172 7.7856 151.7462 163.7355 -69.6045 13.7864 -3983.2682 -2049.5764 -1037.8579 -1506.2985 171.5470 -1161.3040 443.6398 434.6243 424.5509 -1126.3507 -610.6062 -671.7664 -40.7965 153.3123 -437.2086 0 -685.282493 1.527E-9 2.501E-6 -1.8313359,3.1369648,-1.3056289,-8.2676849,-5.096019,2.625846 C01 [X(C5H8B1N3O4)] 2.4122795 0.4699065 0.0098815 0.000001319 -0.000003186 -0.000000161 0.000000353 0.000000210 0.000000786 -0.000000468 0.000000219 0.000002893 0.000000484 -0.000001605 -0.000000786 0.000001094 -0.000001750 -0.000001050 0.000001649 -0.000002423 -0.000003339 0.000000852 -0.000002086 -0.000002877 -0.000000870 0.000001913 -0.000000340 0.000001298 -0.000000567 -0.000003463 0.000000379 0.000000136 -0.000002230 0.000001974 -0.000004130 -0.000002447 0.000000702 -0.000000796 -0.000000685 0.000001232 -0.000004318 0.000001392 -0.000002242 0.000003874 -0.000000927 -0.000002553 0.000006093 0.000001417 -0.000001777 0.000005173 -0.000002474 -0.000002309 0.000007443 -0.000001945 0.000000356 -0.000001447 0.000003579 0.000000286 -0.000001628 0.000001120 -0.000001016 -0.000000147 0.000004982 -0.000000745 -0.000000977 0.000006554 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1238,-.0376;-.3075,-1.6012,.7172;.3196,-2.3315,1.1987;-1.6651,-1.4935,.5688;.2011,-.508,.0934;-.7502,.2555,-.4217;-1.8639,-.3456,-.1314;-3.0802,-2.1355,.8733;-3.2605,-.6307,-.0297;-3.9181,-1.1962,.2959;1.6338,.789,-.6271;2.0233,.0551,.9495;2.1484,-.9149,-.5455;-3.5238,-2.1826,2.4242;-2.7744,-2.446,3.336;-4.8323,-1.9381,2.6384;-4.9986,-2.0224,3.5876;-3.4765,-3.4622,.0419;-4.3096,-3.5503,-.8286;-2.7415,-4.5305,.4217;-3.027,-5.2885,-.107; Gaussian 16 GINC-IRENE3242 ZOUBRITL MeQHBFA 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 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19;9/E:(4,5)(10,12)(11,13);/CRV:2.3,3.3,4.3,5.3,6.4,7.2,8.2,11.1,13.1;/rA:21nCC3HC3NN2N2B4H0HHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5979,-.1238,-.0376;-.3075,-1.6012,.7172;.3196,-2.3315,1.1987;-1.6651,-1.4935,.5688;.2011,-.508,.0934;-.7502,.2555,-.4217;-1.8639,-.3456,-.1314;-3.0802,-2.1355,.8733;-3.2605,-.6307,-.0297;-3.9181,-1.1962,.2959;1.6338,.789,-.6271;2.0233,.0551,.9495;2.1484,-.9149,-.5455;-3.5238,-2.1826,2.4242;-2.7744,-2.446,3.336;-4.8323,-1.9381,2.6384;-4.9986,-2.0224,3.5876;-3.4765,-3.4622,.0419;-4.3096,-3.5503,-.8286;-2.7415,-4.5305,.4217;-3.027,-5.2885,-.107; MeQHBFA 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 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.4546 1.0872 1.0896 1.0894 1.0764 1.3699 1.3575 1.3592 1.5835 1.3241 1.2985 1.3849 1.6137 1.615 0.9264 1.2092 1.3483 0.9673 1.2082 1.3512 0.9672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.592 109.678 109.6001 109.9016 109.8895 110.1388 132.778 122.2572 104.9641 105.4941 146.4017 108.1034 127.8666 120.1704 111.9603 105.205 112.3764 100.6909 116.2484 116.9577 104.7256 101.1917 113.7869 97.5304 124.1005 114.4671 121.4072 107.8751 126.8757 111.7947 121.3278 107.7857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 178.0869 -2.5626 -62.3987 116.9518 58.6311 -122.0184 179.6818 0.0764 0.0007 -179.6046 -0.2804 -179.6749 179.4428 0.0483 -0.0507 179.7196 178.3668 65.9393 -73.1143 -1.2331 -113.6606 107.2857 -179.5255 -0.0783 0.0789 1.6632 122.6592 -118.8434 -40.051 141.7553 -150.1391 31.6673 100.2786 -77.9151 -109.2648 70.2383 -1.0375 178.4657 110.7017 -69.7951 177.9115 -0.3361 179.7762 -0.6891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14331 0.00028 0.00033 0.00101 0.00431 0.00515 0.01027 0.01627 0.01922 0.01974 0.02591 0.02771 0.03656 0.03925 0.04826 0.05259 0.05491 0.05982 0.06032 0.06325 0.07907 0.08363 0.10214 0.10988 0.12561 0.13524 0.14076 0.14796 0.15117 0.15257 0.16772 0.18135 0.19893 0.20324 0.21165 0.22529 0.27567 0.29172 0.30185 0.31174 0.34721 0.34892 0.35746 0.37138 0.37443 0.38120 0.38161 0.40086 0.42937 0.44691 0.50658 0.52317 0.52324 0.58335 0.63551 0.86973 0.87752 R15 A11 A12 A24 A18 1 0.74816 0.30532 -0.26929 0.23087 -0.21699 R12 D31 D32 D38 D37 Angle between quadratic step and forces= 82.91 degrees. 1 2 0.00018846 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.74879 2.05455 2.05900 2.05874 2.03401 2.58877 2.56526 2.56857 2.99246 2.50224 2.45372 2.61701 3.04949 3.05196 1.75063 2.28514 2.54791 1.82793 2.28308 2.55336 1.82783 1.87783 1.91424 1.91288 1.91815 1.91793 1.92228 2.31741 2.13379 1.83197 1.84122 2.55519 1.88676 2.23169 2.09737 1.95408 1.83617 1.96134 1.75739 2.02892 2.04130 1.82781 1.76613 1.98596 1.70223 2.16596 1.99783 2.11896 1.88278 2.21440 1.95119 2.11757 1.88122 3.10820 -0.04473 -1.08906 2.04119 1.02331 -2.12962 3.13604 0.00133 0.00001 -3.13469 -0.00489 -3.13592 3.13187 0.00084 -0.00088 3.13670 3.11309 1.15086 -1.27609 -0.02152 -1.98375 1.87249 -3.13331 -0.00137 0.00138 0.02903 2.14081 -2.07421 -0.69902 2.47410 -2.62042 0.55270 1.75019 -1.35987 -1.90703 1.22589 -0.01811 3.11481 1.93211 -1.21815 3.10514 -0.00587 3.13769 -0.01203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00004 0.00004 0.00038 0.00039 0.00038 0.00039 0.00040 0.00041 0.00037 0.00034 0.00037 0.00034 0.00033 0.00030 0.00000 0.00001 0.00005 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00004 0.00004 0.00038 0.00039 0.00038 0.00039 0.00040 0.00041 0.00037 0.00034 0.00037 0.00034 0.00033 0.00030 0.00000 0.00001 0.00005 0.00002 2.74879 2.05455 2.05900 2.05874 2.03401 2.58877 2.56525 2.56857 2.99246 2.50224 2.45372 2.61701 3.04949 3.05196 1.75061 2.28514 2.54792 1.82793 2.28308 2.55336 1.82783 1.87783 1.91425 1.91288 1.91814 1.91793 1.92229 2.31741 2.13379 1.83197 1.84122 2.55520 1.88676 2.23169 2.09737 1.95407 1.83617 1.96134 1.75740 2.02895 2.04127 1.82777 1.76612 1.98597 1.70222 2.16600 1.99780 2.11895 1.88278 2.21440 1.95118 2.11757 1.88122 3.10816 -0.04477 -1.08910 2.04115 1.02327 -2.12966 3.13604 0.00132 0.00001 -3.13471 -0.00489 -3.13592 3.13187 0.00084 -0.00088 3.13671 3.11309 1.15088 -1.27610 -0.02154 -1.98375 1.87246 -3.13331 -0.00137 0.00138 0.02905 2.14085 -2.07416 -0.69864 2.47449 -2.62004 0.55309 1.75059 -1.35947 -1.90666 1.22623 -0.01774 3.11515 1.93244 -1.21785 3.10514 -0.00585 3.13774 -0.01201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000820 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.492185e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 16 18 18 20 5 11 12 13 3 4 5 7 8 6 7 10 14 18 10 15 16 17 19 20 21 1.4546 1.0872 1.0896 1.0894 1.0764 1.3699 1.3575 1.3592 1.5835 1.3241 1.2985 1.3849 1.6137 1.615 0.9264 1.2092 1.3483 0.9673 1.2082 1.3512 0.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 16 18 18 18 20 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 18 14 18 18 9 15 16 16 17 19 20 20 21 107.592 109.678 109.6001 109.9016 109.8895 110.1388 132.778 122.2572 104.9641 105.4941 146.4017 108.1034 127.8666 120.1704 111.9603 105.205 112.3764 100.6909 116.2484 116.9577 104.7256 101.1917 113.7869 97.5304 124.1005 114.4671 121.4072 107.8751 126.8757 111.7947 121.3278 107.7857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 18 4 4 10 10 18 18 4 4 10 10 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 18 10 14 18 7 7 4 9 9 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 178.0869 -2.5626 -62.3987 116.9518 58.6311 -122.0184 179.6818 0.0764 0.0007 -179.6046 -0.2804 -179.6749 179.4428 0.0483 -0.0507 179.7196 178.3668 65.9393 -73.1143 -1.2331 -113.6606 107.2857 -179.5255 -0.0783 0.0789 1.6632 122.6592 -118.8434 -40.051 141.7553 -150.1391 31.6673 100.2786 -77.9151 -109.2648 70.2383 -1.0375 178.4657 110.7017 -69.7951 177.9115 -0.3361 179.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.526398 0.000000 2.834834 1.076351 0.000000 3.590373 1.369918 2.244563 0.000000 1.454598 1.357475 2.135633 2.163280 0.000000 2.409388 2.222707 3.234674 2.208445 1.324126 0.000000 3.470189 2.172331 3.237416 1.359229 2.083542 1.298452 0.000000 5.173173 2.828092 3.421011 1.583542 3.744889 3.580965 2.385949 0.000000 4.884787 3.196851 4.149558 1.909953 3.465948 2.690856 1.429020 1.764173 0.000000 5.629188 3.657627 4.479119 2.288906 4.181207 3.557824 2.264034 1.384861 0.926393 0.000000 1.087224 3.359812 3.846824 4.185963 2.062491 2.451549 3.710357 5.746812 5.130918 5.967936 0.000000 1.089573 2.868776 2.942916 4.018371 2.090550 3.100424 4.054545 5.554368 5.417358 6.106841 1.782056 0.000000 1.089439 2.845477 2.897156 4.014885 2.089478 3.128487 4.073635 5.553546 5.440894 6.131083 1.781813 1.786455 0.000000 6.044059 3.687356 4.036793 2.715146 4.702291 4.662234 3.558207 1.613720 2.915325 2.378665 6.688878 6.160584 6.526871 0.000000 5.990835 3.695589 3.762155 3.129658 4.808672 5.051286 4.154888 2.500886 3.854722 3.480210 6.752970 5.913465 6.453210 1.209243 0.000000 7.197222 4.927341 5.363749 3.809481 5.818692 5.553355 4.361103 2.494851 3.361323 2.621724 7.740181 7.336551 7.740458 1.348297 2.231468 0.000000 7.762742 5.515722 5.838280 4.528233 6.445100 6.269943 5.144781 3.325666 4.247632 3.561615 8.345991 7.783518 8.329985 1.885261 2.278096 0.967300 0.000000 6.074586 3.736588 4.126408 2.726664 4.717469 4.633467 3.513336 1.615029 2.840568 2.322579 6.680930 6.591139 6.202698 2.704582 3.518016 3.301979 4.118443 0.000000 6.874999 4.712308 5.198604 3.630032 5.518372 5.226823 4.091203 2.531741 3.203598 2.638189 7.361669 7.501127 6.980829 3.615089 4.573857 3.859153 4.723572 1.208153 0.000000 6.201609 3.820025 3.848342 3.225460 4.994683 5.251894 4.311512 2.460573 3.959911 3.538041 6.967034 6.633986 6.157852 3.183429 3.583164 4.000721 4.626826 1.351178 2.232225 0.000000 6.933125 4.655237 4.652772 4.088223 5.771802 6.001589 5.077944 3.302270 4.664245 4.207565 7.676518 7.428038 6.790094 4.037301 4.471826 4.692714 5.310745 1.886706 2.277526 0.967244 0.000000 1.2068559 0.4815485 0.4250111 1 -685.282492952 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=3534251803. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.14D-14 1.52D-09 XBig12= 5.49D+01 2.42D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.14D-14 1.52D-09 XBig12= 8.94D+00 4.53D-01. 63 vectors produced by pass 2 Test12= 2.14D-14 1.52D-09 XBig12= 1.74D-01 5.23D-02. 63 vectors produced by pass 3 Test12= 2.14D-14 1.52D-09 XBig12= 2.06D-03 4.91D-03. 63 vectors produced by pass 4 Test12= 2.14D-14 1.52D-09 XBig12= 2.44D-05 4.57D-04. 63 vectors produced by pass 5 Test12= 2.14D-14 1.52D-09 XBig12= 1.88D-07 4.59D-05. 63 vectors produced by pass 6 Test12= 2.14D-14 1.52D-09 XBig12= 1.31D-09 3.83D-06. 30 vectors produced by pass 7 Test12= 2.14D-14 1.52D-09 XBig12= 8.10D-12 1.96D-07. 3 vectors produced by pass 8 Test12= 2.14D-14 1.52D-09 XBig12= 4.59D-14 2.26D-08. 3 vectors produced by pass 9 Test12= 2.14D-14 1.52D-09 XBig12= 2.87D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 477 with 66 vectors. Isotropic polarizability for W= 0.000000 121.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.411604 -0.405993 -0.376350 -0.366357 -0.340678 0.029019 0.036011 0.043204 0.048982 0.054915 2.350408 1.751223 1.777899 2.252567 2.126387 1.726095 0.172116 1.615128 0.382101 0.470854 6.830071980210D+02 PT29407S 2021-03-10T17:08:43.000 -14.52507 -14.50144 -10.40684 -10.40652 -10.35119 -10.34984 -10.32419 -6.86938 -1.24980 -1.21545 -1.21282 -1.12212 -1.12092 -1.05670 -0.94761 -0.87313 -0.79135 -0.75450 -0.73418 -0.72344 -0.67281 -0.62666 -0.61852 -0.59749 -0.58076 -0.57926 -0.57574 -0.55569 -0.53585 -0.53270 -0.53040 -0.52697 -0.49808 -0.47936 -0.46779 -0.44146 -0.41609 -0.41233 -0.41160 -0.40599 -0.37635 -0.36636 -0.34068 0.02902 0.03601 0.04320 0.04898 0.05491 0.06296 0.06445 0.07155 0.07377 0.08305 0.08692 0.08834 0.09936 0.10795 0.11128 0.11885 0.11972 0.13084 0.13797 0.14375 0.14775 0.15791 0.16082 0.16839 0.16948 0.17387 0.17678 0.18250 0.18982 0.19309 0.19598 0.19993 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 18 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 19 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 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 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|8 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|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|18 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|19 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|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17645 0.23033 0.23294 0.74041 0.44729 0.54639 0.55216 0.49220 0.12673 0.33130 0.34174 0.11634 -0.00275 0.00485 0.01398 0.01004 0.01193 0.00864 0.01544 0.01126 1.10438 0.88461 0.23849 0.20630 0.19645 0.75463 0.52962 0.47999 0.48075 0.48727 0.18610 0.17361 0.28858 0.13673 0.07793 0.02878 0.02768 0.00836 0.01535 0.01162 0.01677 0.02212 0.26776 0.47904 0.00708 -0.05767 0.00753 0.01030 0.00834 1.10448 0.88451 0.24647 0.20387 0.18361 0.76295 0.54545 0.48566 0.45881 0.48883 0.19655 0.20111 0.29302 -0.02736 0.01712 0.08816 0.04171 0.01092 0.01335 0.01308 0.02347 0.01630 1.09541 0.89598 0.25328 0.25990 0.27403 0.87250 0.58874 0.59887 0.62489 0.60471 0.29444 0.33919 0.45558 -0.29664 -0.08399 -0.07791 -0.07247 0.00845 0.00989 0.00674 0.01381 0.01466 1.09592 0.89539 0.20939 0.27888 0.24631 0.93256 0.50679 0.62602 0.56561 0.81917 0.11570 0.32267 0.37146 0.11338 0.17617 0.06915 0.02711 0.00745 0.01462 0.00779 0.00923 0.02089 1.09565 0.89567 0.27226 0.24801 0.24417 0.89890 0.62086 0.57037 0.56451 0.73464 0.34433 0.30145 0.42267 -0.46087 0.18022 -0.05513 -0.05140 0.00714 0.00823 0.00649 0.01350 0.01182 1.13215 0.85471 0.15689 0.14794 0.17531 0.64811 0.37094 0.36705 0.41440 0.10988 0.07715 0.11752 0.10521 -0.03831 -0.05801 -0.05537 -0.00252 0.02430 0.02118 0.02657 0.01713 0.02571 0.18700 0.42104 0.00917 -0.00214 0.02780 0.01618 0.00714 0.25967 0.56766 0.13051 0.03898 0.00984 0.00470 0.00287 0.26942 0.46817 0.01906 0.00536 0.00298 0.01141 0.00773 0.27053 0.47388 0.02749 -0.00781 0.00473 0.00533 0.01193 0.27057 0.47507 0.03066 -0.00654 0.00581 0.00908 0.00714 1.10495 0.88454 0.19960 0.14223 0.25369 0.79655 0.46275 0.36630 0.54822 0.41993 0.06485 0.23869 0.19577 0.12598 0.11272 0.07531 0.02321 0.05416 0.03976 0.01899 0.03679 0.03653 1.08456 0.90868 0.34525 0.28523 0.33337 1.00685 0.71488 0.61048 0.69479 0.87005 0.49529 0.49764 0.42896 -0.01035 0.02063 -0.00009 -0.00717 0.00346 0.00562 0.00301 0.00198 0.00217 1.08452 0.90876 0.30662 0.35840 0.30562 1.00285 0.66349 0.74737 0.66244 0.79962 0.39238 0.61633 0.42700 -0.14543 -0.00455 0.02225 -0.01829 0.00570 0.00157 0.00046 0.00324 0.00222 0.26372 0.35728 0.02279 -0.01612 0.01559 0.01803 0.02970 1.10495 0.88455 0.18527 0.21173 0.19816 0.79701 0.42327 0.50797 0.44326 0.42002 0.13059 0.18446 0.18013 0.06815 0.08631 0.08112 0.03287 0.03749 0.02123 0.04568 0.03303 0.04893 1.08456 0.90868 0.29860 0.36963 0.29594 1.00617 0.63297 0.75852 0.62864 0.87431 0.41993 0.59840 0.40625 -0.02191 -0.00293 0.01508 -0.00362 0.00424 0.00579 0.00189 0.00265 0.00178 1.08452 0.90875 0.34713 0.27621 0.34740 1.00225 0.72986 0.61295 0.73021 0.80065 0.54268 0.34618 0.55444 -0.13492 0.01397 -0.01118 0.00320 0.00144 0.00202 0.00408 0.00182 0.00373 0.26370 0.35518 0.03070 -0.01548 0.01742 0.02519 0.02071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.396941 -0.356132 0.277613 -0.252063 0.319964 -0.431662 0.126511 0.362054 0.333802 -0.014216 0.215854 0.213916 0.208214 -0.201516 -0.295307 -0.142565 0.309009 -0.126183 -0.285570 -0.167374 0.302592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 18 19 20 C C C N N N B C O O C O O 0.241043 -0.078519 -0.252063 0.319964 -0.431662 0.460313 0.347837 -0.201516 -0.295307 0.166444 -0.126183 -0.285570 0.135218 -0.00000 144.298 13.101 113.251 -0.131 -12.052 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