Gaussian 16 GINC-IRENE3799 ZOUBRITL MeQHBN2O4 TS1 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,chelpg) optcyc=300scfcyc=300 180.8742 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19;9/E:(8,9)(10,11,12,13);/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1;/rA:19nCC3HC3NN2N2B4H0HHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s8;s17;s17;/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;-3.501,-2.2267,2.3907;-3.0338,-3.0694,3.1048;-4.3022,-1.4173,2.7668;-3.4243,-3.4586,.0355;-2.7769,-4.4572,.1839;-4.3502,-3.3826,-.7231; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBN2O4_TS1.log nprocshared=64 mem=30GB chk=MeQHBN2O4_TS1.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 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=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 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBN2O4 TS1 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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 17 17 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4554 1.0871 1.0895 1.0892 1.0766 1.3697 1.3552 1.3603 1.5825 1.3255 1.2956 1.4212 1.58 1.58 0.8857 1.1993 1.1993 1.1993 1.1993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 8 8 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 17 17 17 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 15 16 16 18 19 19 107.5412 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 118.3934 118.3927 123.2139 118.3934 118.3927 123.2139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 17 4 4 10 10 17 17 4 4 10 10 14 14 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 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 17 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 9 15 16 15 16 15 16 18 19 18 19 18 19 174.7069 -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 -80.209 99.7909 171.0744 -8.9257 63.8423 -116.1578 67.2413 -112.7588 175.9377 -4.0623 -76.8141 103.1858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.11364 0.00014 0.00034 0.00170 0.00440 0.00501 0.01059 0.01624 0.02525 0.02975 0.04629 0.04956 0.05528 0.05698 0.06011 0.06026 0.06108 0.06433 0.07810 0.08964 0.10242 0.10872 0.11783 0.13516 0.13590 0.15017 0.16997 0.18143 0.18832 0.19856 0.20087 0.21981 0.26810 0.29197 0.34766 0.34961 0.35753 0.36211 0.36826 0.37062 0.38137 0.38742 0.41210 0.43642 0.48156 0.57875 0.60504 0.69720 0.71147 0.95833 0.96355 1.045663556e-12 0.00000000e+00 Linear search 1 2 0.00027068 0.00000008 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.75162 2.05429 2.05867 2.05785 2.03419 2.58783 2.55569 2.57105 2.94311 2.51139 2.44462 2.64472 2.95633 2.95681 1.67132 2.30260 2.30203 2.30224 2.30252 1.87668 1.91406 1.90965 1.91928 1.91909 1.92445 2.31676 2.14274 1.82368 1.85691 2.53348 1.89279 2.23294 2.09686 1.95330 1.84646 1.94443 1.82104 2.06504 2.06568 1.76949 1.76906 1.91598 1.62901 2.02026 2.08694 2.17599 2.02318 2.08426 2.17574 3.03653 -0.12069 -1.16015 1.96581 0.95274 -2.20448 -3.14044 -0.00261 -0.00017 3.13765 -0.01528 3.14088 3.12747 0.00045 -0.00016 -3.13948 -3.14063 1.19365 -1.19194 -0.00285 -1.95175 1.94584 -3.12886 -0.00055 0.00043 0.00352 2.15778 -2.15125 -1.02119 2.12033 -2.99854 0.14298 1.42388 -1.71779 0.98465 -2.16029 2.96200 -0.18294 -1.46013 1.67812 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00026 0.00028 0.00026 0.00027 0.00026 0.00028 -0.00002 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00007 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00007 0.00052 0.00056 0.00051 0.00056 0.00051 0.00055 0.00063 0.00070 0.00063 0.00070 0.00062 0.00070 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00026 0.00028 0.00026 0.00027 0.00026 0.00028 -0.00002 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00007 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00007 0.00052 0.00056 0.00051 0.00056 0.00051 0.00055 0.00063 0.00070 0.00063 0.00070 0.00062 0.00070 2.75162 2.05429 2.05867 2.05785 2.03419 2.58783 2.55569 2.57106 2.94311 2.51139 2.44462 2.64471 2.95633 2.95681 1.67133 2.30261 2.30205 2.30225 2.30252 1.87668 1.91406 1.90966 1.91928 1.91909 1.92445 2.31676 2.14274 1.82368 1.85691 2.53348 1.89279 2.23294 2.09686 1.95330 1.84646 1.94443 1.82105 2.06505 2.06566 1.76948 1.76907 1.91600 1.62900 2.02030 2.08689 2.17599 2.02315 2.08428 2.17575 3.03679 -0.12041 -1.15989 1.96609 0.95300 -2.20420 -3.14045 -0.00260 -0.00017 3.13768 -0.01525 3.14089 3.12749 0.00045 -0.00016 -3.13950 -3.14070 1.19359 -1.19202 -0.00290 -1.95180 1.94579 -3.12887 -0.00055 0.00043 0.00357 2.15783 -2.15118 -1.02067 2.12089 -2.99803 0.14354 1.42439 -1.71723 0.98528 -2.15959 2.96263 -0.18223 -1.45951 1.67881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001118 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.935482e-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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 17 17 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4561 1.0871 1.0894 1.089 1.0764 1.3694 1.3524 1.3605 1.5574 1.329 1.2936 1.3995 1.5644 1.5647 0.8844 1.2185 1.2182 1.2183 1.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 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 17 17 17 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 15 16 16 18 19 19 107.5261 109.6677 109.4152 109.9666 109.9556 110.2627 132.7406 122.77 104.4893 106.3932 145.1577 108.4488 127.9379 120.1413 111.9156 105.7944 111.4075 104.3378 118.3182 118.3549 101.3845 101.3598 109.7778 93.3352 115.7523 119.5727 124.675 115.9197 119.4194 124.6606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 4 4 10 10 17 17 4 4 10 10 14 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 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 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 9 15 16 15 16 15 16 18 19 18 19 18 173.9803 -6.9152 -66.4717 112.6328 54.5878 -126.3077 -179.9337 -0.1497 -0.0097 179.7742 -0.8755 179.9592 179.191 0.0256 -0.0093 -179.8792 -179.9447 68.3912 -68.2932 -0.1632 -111.8273 111.4883 -179.2703 -0.0315 0.0245 0.2019 123.6314 -123.2575 -58.5098 121.4859 -171.8038 8.192 81.5823 -98.4219 56.416 -123.7755 169.7099 -10.4816 -83.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.8742 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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 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 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 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 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 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|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 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 1.10433 0.88493 0.17528 0.23092 0.23348 0.74070 0.44500 0.54803 0.55380 0.49544 0.12335 0.32940 0.34154 0.11238 -0.00563 -0.00044 0.01595 0.00994 0.01196 0.00870 0.01537 0.01092 1.10441 0.88459 0.23908 0.20884 0.19172 0.75797 0.53164 0.48262 0.47343 0.48777 0.17756 0.16273 0.28555 -0.04471 0.02824 0.03179 0.02957 0.00816 0.01458 0.01173 0.01786 0.02274 0.26691 0.47589 0.00080 -0.05695 0.00780 0.01074 0.00762 1.10440 0.88461 0.24227 0.20755 0.18922 0.75517 0.53866 0.49379 0.47416 0.48338 0.20025 0.20536 0.33627 0.18828 0.24982 0.10797 0.07254 0.00953 0.01225 0.01241 0.02292 0.01790 1.09541 0.89597 0.25429 0.25763 0.27483 0.87379 0.59078 0.59487 0.62683 0.60364 0.29523 0.32682 0.46598 -0.25237 -0.08213 -0.07838 -0.06502 0.00736 0.00951 0.00708 0.01402 0.01528 1.09594 0.89538 0.20904 0.28191 0.24226 0.93526 0.50626 0.63211 0.55858 0.81976 0.11485 0.31517 0.37272 -0.01335 0.15827 0.06711 0.02777 0.00728 0.01399 0.00786 0.00953 0.02167 1.09568 0.89565 0.27630 0.24663 0.23829 0.90093 0.62693 0.56781 0.55329 0.74293 0.35910 0.28088 0.41839 -0.37805 0.11385 -0.05320 -0.04696 0.00671 0.00822 0.00675 0.01374 0.01186 1.13256 0.85453 0.16560 0.13131 0.15028 0.66871 0.39246 0.33240 0.36381 0.06658 0.06391 0.09540 0.05250 -0.01309 0.02449 -0.00271 -0.00177 0.03605 0.02903 0.03455 0.02234 0.03199 0.19146 0.41666 0.03490 -0.05424 0.02280 0.01702 0.00594 0.26015 0.55558 0.08751 0.03349 0.01118 0.00485 0.00209 0.26906 0.46745 0.01496 0.00289 0.00295 0.01146 0.00777 0.27017 0.47280 0.02215 -0.00854 0.00481 0.00534 0.01190 0.27013 0.47383 0.02958 -0.00636 0.00586 0.00905 0.00721 1.09571 0.89577 0.23828 0.24202 0.27579 0.91561 0.55753 0.56167 0.62913 0.51698 0.28155 0.22329 0.30812 0.05630 0.07477 0.10878 0.12966 0.02931 0.02187 0.02742 0.03594 0.02552 1.08464 0.90855 0.31836 0.29128 0.34356 1.02873 0.67012 0.62386 0.71694 0.91228 0.47682 0.36867 0.44855 -0.18498 -0.01580 -0.00911 0.00757 0.00311 0.00367 0.00632 0.00414 0.00391 1.08464 0.90856 0.27825 0.29538 0.38052 1.02747 0.59997 0.63070 0.78190 0.91153 0.36335 0.38299 0.54597 -0.20516 0.00249 -0.01790 -0.00132 0.00270 0.00294 0.00325 0.00540 0.00679 1.09571 0.89576 0.24345 0.26838 0.24440 0.91552 0.56446 0.61284 0.57165 0.51785 0.23300 0.26471 0.31400 0.06270 0.10612 0.12661 0.10115 0.02129 0.02154 0.02808 0.03702 0.03195 1.08464 0.90855 0.31898 0.29651 0.33768 1.02896 0.67230 0.63404 0.70446 0.91109 0.44470 0.32263 0.52730 -0.17688 -0.01978 0.00744 -0.00718 0.00264 0.00146 0.00413 0.00534 0.00756 1.08463 0.90856 0.27712 0.38813 0.28901 1.02744 0.59919 0.79489 0.61854 0.90996 0.32613 0.58224 0.38379 -0.21474 -0.00316 -0.01069 -0.00559 0.00445 0.00776 0.00188 0.00443 0.00255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H N O O N O O -0.385351 -0.107857 0.287199 -0.808712 0.268579 -0.279374 0.114266 0.369068 0.365463 0.045126 0.223463 0.221366 0.210691 -0.251026 -0.011179 0.009581 -0.278186 -0.016589 0.023472 -0.00000 8.5500 4.1489 -1.8690 9.6855 -92.8460 -101.7225 -90.1347 -22.1573 10.3116 5.0311 2.0550 -6.8214 4.7664 -22.1573 10.3116 5.0311 565.1548 529.3961 -212.3051 250.2876 210.0605 -90.0740 216.7969 171.6956 -64.9647 -14.3778 -3899.4547 -3006.2859 -1107.0454 -1506.2528 648.6259 -1615.9805 392.4276 714.6911 490.7561 -1277.7752 -967.7778 -663.8779 134.1666 186.3271 -535.9932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.8742 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19;9/E:(8,9)(10,11,12,13);/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1;/rA:19nCC3HC3NN2N2B4H0HHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s8;s17;s17;/rC:1.6126,-.1308,-.0331;-.3008,-1.619,.6703;.3158,-2.395,1.0902;-1.6572,-1.4699,.5552;.2116,-.503,.1036;-.7412,.308,-.3444;-1.8609,-.2789,-.0702;-3.0436,-2.1157,.849;-3.3408,-.635,.0718;-3.9689,-1.194,.3461;1.6537,.7754,-.6322;2.0405,.0545,.9515;2.1529,-.9325,-.5342;-3.5057,-2.2356,2.3388;-2.7692,-2.8718,3.072;-4.5452,-1.7066,2.6903;-3.4414,-3.4104,.0655;-2.6694,-4.3482,.1598;-4.4741,-3.4252,-.581; 0.000000 2.524012 0.000000 2.840755 1.076449 0.000000 3.582049 1.369421 2.243871 0.000000 1.456096 1.352411 2.136285 2.151994 0.000000 2.414489 2.221900 3.237513 2.193035 1.328972 0.000000 3.476882 2.185878 3.250006 1.360544 2.091781 1.293636 0.000000 5.137968 2.793161 3.379667 1.557427 3.708463 3.549677 2.370184 0.000000 4.980144 3.250852 4.183986 1.940412 3.554972 2.796570 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6.013302 3.649633 3.686821 3.076608 4.805071 5.064881 4.155216 2.366202 3.774443 3.416494 6.750352 6.495717 5.950123 3.148077 3.266567 4.110931 1.218293 0.000000 6.942716 4.716397 5.176619 3.612302 5.564441 5.284683 4.121751 2.409505 3.081531 2.468421 7.429437 7.542984 7.080466 3.298185 4.069021 3.695911 1.218443 2.158070 0.000000 1.3258294 0.4935609 0.4484711 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=3002887831. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 2.24D-14 1.67D-09 XBig12= 1.82D-01 1.29D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.24D-14 1.67D-09 XBig12= 1.58D-02 3.66D-02. 54 vectors produced by pass 2 Test12= 2.24D-14 1.67D-09 XBig12= 4.40D-04 3.55D-03. 54 vectors produced by pass 3 Test12= 2.24D-14 1.67D-09 XBig12= 7.46D-06 3.61D-04. 54 vectors produced by pass 4 Test12= 2.24D-14 1.67D-09 XBig12= 9.25D-08 3.53D-05. 54 vectors produced by pass 5 Test12= 2.24D-14 1.67D-09 XBig12= 8.26D-10 3.21D-06. 54 vectors produced by pass 6 Test12= 2.24D-14 1.67D-09 XBig12= 6.85D-12 3.01D-07. 37 vectors produced by pass 7 Test12= 2.24D-14 1.67D-09 XBig12= 4.72D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 415 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 133.144 -14.631 127.552 7.744 -20.296 94.053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 1 6 7 7 7 5 1 1 1 1 1 7 8 8 7 8 8 0.000745256 0.000138265 -0.000099510 0.002537230 0.000411335 -0.000148825 -0.000311322 -0.000287317 0.000092408 -0.002428077 -0.005962271 0.003263886 -0.000498141 -0.002918567 0.001652448 -0.003633647 -0.000893623 0.000305703 -0.002829194 -0.000306651 0.000017643 0.008053968 0.010291927 -0.005613085 0.000611151 0.000500756 -0.000058961 0.000203140 -0.003527024 0.001730670 -0.000076801 -0.000024202 0.000001073 -0.000164132 -0.000027478 -0.000030406 -0.000139685 0.000003802 0.000041071 0.001135805 -0.004606509 -0.023702158 0.019244938 -0.023864794 0.011126003 -0.021140072 0.026164746 0.004901148 0.002424193 0.016833165 0.017473723 0.023152541 -0.020307415 0.009677759 -0.026887149 0.008381856 -0.020630591 0.026887149 0.010234616 11 -717.165528086 PT83772.300S 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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 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|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 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 1.10433 0.88493 0.17470 0.23134 0.23355 0.74074 0.44392 0.54873 0.55385 0.49522 0.12235 0.33027 0.34227 0.11509 -0.00547 -0.00105 0.01626 0.01003 0.01181 0.00873 0.01565 0.01066 1.10440 0.88458 0.23846 0.21007 0.19142 0.75840 0.53128 0.48374 0.47276 0.48564 0.17694 0.16103 0.28300 0.10011 0.08089 0.04561 0.03604 0.00817 0.01461 0.01175 0.01779 0.02297 0.26674 0.47561 -0.00004 -0.05281 0.00753 0.01104 0.00762 1.10438 0.88457 0.24450 0.20825 0.18984 0.75568 0.54015 0.49472 0.47500 0.48037 0.19096 0.19776 0.33675 -0.02699 0.17791 0.08990 0.06985 0.00950 0.01226 0.01248 0.02338 0.01791 1.09541 0.89597 0.25436 0.25735 0.27490 0.87377 0.59106 0.59426 0.62680 0.60407 0.29793 0.32492 0.46748 -0.26054 -0.08113 -0.07880 -0.06685 0.00730 0.00940 0.00714 0.01393 0.01531 1.09594 0.89538 0.20974 0.28137 0.24211 0.93524 0.50730 0.63126 0.55830 0.81868 0.11739 0.31470 0.37404 -0.03618 0.15809 0.06447 0.02959 0.00724 0.01388 0.00784 0.00961 0.02162 1.09568 0.89564 0.27605 0.24776 0.23753 0.90094 0.62566 0.56947 0.55167 0.74462 0.35983 0.28410 0.41913 -0.34102 0.13207 -0.05710 -0.04895 0.00669 0.00832 0.00675 0.01391 0.01179 1.13245 0.85440 0.17255 0.13444 0.15305 0.67029 0.39640 0.33667 0.36486 0.04632 0.06547 0.07356 0.04890 -0.00864 0.00020 0.00034 -0.00749 0.03645 0.03134 0.03472 0.02397 0.03505 0.19187 0.41620 0.02986 -0.05536 0.02234 0.01678 0.00588 0.26015 0.55087 0.08669 0.04250 0.01211 0.00473 0.00201 0.26913 0.46754 0.01510 0.00370 0.00296 0.01138 0.00784 0.27024 0.47284 0.02171 -0.00893 0.00475 0.00536 0.01193 0.27020 0.47403 0.02979 -0.00678 0.00579 0.00921 0.00713 1.09576 0.89576 0.24447 0.22911 0.27574 0.91627 0.57031 0.54313 0.62923 0.53206 0.20462 0.31364 0.30989 0.10188 0.15325 0.07439 0.14052 0.02719 0.03201 0.01506 0.03203 0.02609 1.08468 0.90855 0.31965 0.28450 0.34318 1.03271 0.67519 0.60993 0.71610 0.91229 0.43669 0.42084 0.45048 -0.18514 -0.02466 -0.00506 0.01242 0.00294 0.00530 0.00428 0.00347 0.00405 1.08468 0.90855 0.26961 0.29428 0.38366 1.03186 0.58877 0.62665 0.78661 0.91350 0.29413 0.45155 0.55805 -0.24396 -0.00932 -0.01158 -0.00412 0.00260 0.00397 0.00157 0.00580 0.00610 1.09576 0.89576 0.24397 0.26756 0.23779 0.91623 0.56925 0.61392 0.55951 0.53235 0.20102 0.28405 0.34353 0.10510 0.15324 0.12711 0.08909 0.01616 0.02444 0.01989 0.03808 0.03375 1.08468 0.90855 0.31513 0.30739 0.32481 1.03278 0.66739 0.65350 0.68028 0.91199 0.42362 0.36338 0.52057 -0.18497 -0.02457 0.00934 -0.00351 0.00253 0.00196 0.00336 0.00457 0.00764 1.08468 0.90855 0.27113 0.38667 0.28975 1.03183 0.59146 0.79142 0.61913 0.91339 0.29869 0.58526 0.42006 -0.24427 -0.01069 -0.00933 -0.00490 0.00352 0.00720 0.00120 0.00521 0.00290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H N O O N O O -0.387903 -0.319683 0.284305 -0.489122 0.275961 -0.257622 0.059447 0.404703 0.372433 0.040936 0.222355 0.222093 0.210630 -0.362392 -0.012384 0.057051 -0.367559 -0.010408 0.057159 -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 -0.411217 -0.406468 -0.400992 -0.400078 -0.376526 -0.031845 -0.010260 0.018337 0.032633 0.040494 2.392470 2.304828 2.309198 2.450590 1.959061 2.508780 2.539451 1.903490 0.202053 1.044682 7.149416452697D+02 8.3900 4.2768 -1.9523 9.6174 -94.2729 -100.7237 -89.1823 -23.2134 10.5433 5.7607 0.4534 -5.9974 5.5440 -23.2134 10.5433 5.7607 586.1573 516.6755 -209.7336 248.1972 220.1790 -94.1567 211.1252 169.7351 -62.6934 -17.4274 -4111.3832 -2886.3865 -1060.2274 -1588.3790 687.1461 -1579.8455 371.0985 695.1541 491.9413 -1292.1134 -952.9657 -634.0638 157.5056 180.2901 -525.9090 0 -717.1655281 3.335E-9 2.97E-6 0.3370874,-4.4589243,4.121837,-17.2585744,7.8386855,4.2829087 C01 [X(C3H6B1N5O4)] 3.3008816 1.6826417 -0.7681057 -0.000000127 0.000000273 0.000000407 -0.000000180 0.000000948 0.000001480 -0.000000020 0.000002345 0.000004314 -0.000000759 -0.000000376 0.000001016 -0.000000110 0.000000083 -0.000000584 0.000000032 -0.000002095 -0.000003896 -0.000000036 -0.000001966 -0.000003534 -0.000000893 0.000000921 -0.000001452 0.000000311 -0.000002142 -0.000003966 -0.000000550 -0.000002113 -0.000002635 -0.000000010 -0.000001305 -0.000002093 -0.000001182 0.000002818 0.000000122 0.000000904 -0.000000586 0.000002394 -0.000001111 0.000004501 -0.000002906 0.000003695 0.000001550 0.000005228 -0.000006797 0.000006516 -0.000004151 0.000002200 -0.000000595 0.000003714 0.000007866 -0.000006942 0.000007498 -0.000003233 -0.000001835 -0.000000954 180.8742 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19;9/E:(8,9)(10,11,12,13);/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1;/rA:19nCC3HC3NN2N2B4H0HHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s8;s17;s17;/rC:1.6126,-.1308,-.0331;-.3008,-1.619,.6703;.3158,-2.395,1.0902;-1.6572,-1.4699,.5552;.2116,-.503,.1036;-.7412,.308,-.3444;-1.8609,-.2789,-.0702;-3.0436,-2.1157,.849;-3.3408,-.635,.0718;-3.9689,-1.194,.3461;1.6537,.7754,-.6322;2.0405,.0545,.9515;2.1529,-.9325,-.5342;-3.5057,-2.2356,2.3388;-2.7692,-2.8718,3.072;-4.5452,-1.7066,2.6903;-3.4414,-3.4104,.0655;-2.6694,-4.3482,.1598;-4.4741,-3.4252,-.581; Gaussian 16 GINC-IRENE3799 ZOUBRITL MeQHBN2O4 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 0 180.8742 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19;9/E:(8,9)(10,11,12,13);/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1;/rA:19nCC3HC3NN2N2B4H0HHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s8;s17;s17;/rC:1.6126,-.1308,-.0331;-.3008,-1.619,.6703;.3158,-2.395,1.0902;-1.6572,-1.4699,.5552;.2116,-.503,.1036;-.7412,.308,-.3444;-1.8609,-.2789,-.0702;-3.0436,-2.1157,.849;-3.3408,-.635,.0718;-3.9689,-1.194,.3461;1.6537,.7754,-.6322;2.0405,.0545,.9515;2.1529,-.9325,-.5342;-3.5057,-2.2356,2.3388;-2.7692,-2.8718,3.072;-4.5452,-1.7066,2.6903;-3.4414,-3.4104,.0655;-2.6694,-4.3482,.1598;-4.4741,-3.4252,-.581; MeQHBN2O4 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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 17 17 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4561 1.0871 1.0894 1.089 1.0764 1.3694 1.3524 1.3605 1.5574 1.329 1.2936 1.3995 1.5644 1.5647 0.8844 1.2185 1.2182 1.2183 1.2184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 8 8 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 17 17 17 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 15 16 16 18 19 19 107.5261 109.6677 109.4152 109.9666 109.9556 110.2627 132.7406 122.77 104.4893 106.3932 145.1577 108.4488 127.9379 120.1413 111.9156 105.7944 111.4075 104.3378 118.3182 118.3549 101.3845 101.3598 109.7778 93.3352 115.7523 119.5727 124.675 115.9197 119.4194 124.6606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 17 4 4 10 10 17 17 4 4 10 10 14 14 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 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 17 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 9 15 16 15 16 15 16 18 19 18 19 18 19 173.9803 -6.9152 -66.4717 112.6328 54.5878 -126.3077 -179.9337 -0.1497 -0.0097 179.7742 -0.8755 179.9592 179.191 0.0256 -0.0093 -179.8792 -179.9447 68.3912 -68.2932 -0.1632 -111.8273 111.4883 -179.2703 -0.0315 0.0245 0.2019 123.6314 -123.2575 -58.5098 121.4859 -171.8038 8.192 81.5823 -98.4219 56.416 -123.7755 169.7099 -10.4816 -83.6596 96.1489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11030 0.00016 0.00028 0.00171 0.00462 0.00535 0.01076 0.01665 0.02456 0.03315 0.04964 0.05354 0.05567 0.05632 0.05976 0.06016 0.06171 0.06310 0.08396 0.09965 0.10173 0.10727 0.12391 0.13512 0.13562 0.15071 0.17133 0.18191 0.19841 0.20057 0.22111 0.23477 0.26741 0.29694 0.34378 0.34784 0.34982 0.35021 0.35747 0.36704 0.37461 0.38178 0.41440 0.43914 0.47765 0.58592 0.60120 0.60277 0.61517 0.83041 0.83753 R15 A11 A12 A24 A18 1 -0.65073 -0.33456 0.30094 -0.26552 0.25109 R12 D37 D31 A21 A22 Angle between quadratic step and forces= 87.37 degrees. 1 2 0.00023351 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.75162 2.05429 2.05867 2.05785 2.03419 2.58783 2.55569 2.57105 2.94311 2.51139 2.44462 2.64472 2.95633 2.95681 1.67132 2.30260 2.30203 2.30224 2.30252 1.87668 1.91406 1.90965 1.91928 1.91909 1.92445 2.31676 2.14274 1.82368 1.85691 2.53348 1.89279 2.23294 2.09686 1.95330 1.84646 1.94443 1.82104 2.06504 2.06568 1.76949 1.76906 1.91598 1.62901 2.02026 2.08694 2.17599 2.02318 2.08426 2.17574 3.03653 -0.12069 -1.16015 1.96581 0.95274 -2.20448 -3.14044 -0.00261 -0.00017 3.13765 -0.01528 3.14088 3.12747 0.00045 -0.00016 -3.13948 -3.14063 1.19365 -1.19194 -0.00285 -1.95175 1.94584 -3.12886 -0.00055 0.00043 0.00352 2.15778 -2.15125 -1.02119 2.12033 -2.99854 0.14298 1.42388 -1.71779 0.98465 -2.16029 2.96200 -0.18294 -1.46013 1.67812 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00040 0.00043 0.00039 0.00042 0.00039 0.00043 -0.00001 0.00001 -0.00000 0.00002 0.00005 0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00006 0.00038 0.00042 0.00038 0.00042 0.00038 0.00041 0.00045 0.00051 0.00046 0.00051 0.00045 0.00050 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00040 0.00043 0.00039 0.00042 0.00039 0.00043 -0.00001 0.00001 -0.00000 0.00002 0.00005 0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00006 0.00038 0.00042 0.00038 0.00042 0.00038 0.00041 0.00045 0.00051 0.00046 0.00051 0.00045 0.00050 2.75162 2.05429 2.05867 2.05785 2.03419 2.58783 2.55569 2.57106 2.94311 2.51139 2.44462 2.64471 2.95633 2.95680 1.67133 2.30261 2.30204 2.30225 2.30253 1.87668 1.91406 1.90967 1.91928 1.91909 1.92445 2.31676 2.14274 1.82368 1.85691 2.53348 1.89279 2.23294 2.09686 1.95330 1.84646 1.94443 1.82104 2.06505 2.06566 1.76948 1.76907 1.91600 1.62900 2.02029 2.08690 2.17600 2.02316 2.08427 2.17575 3.03692 -0.12026 -1.15976 1.96624 0.95313 -2.20405 -3.14045 -0.00260 -0.00017 3.13767 -0.01523 3.14089 3.12751 0.00045 -0.00016 -3.13949 -3.14070 1.19359 -1.19200 -0.00289 -1.95179 1.94580 -3.12889 -0.00055 0.00043 0.00357 2.15783 -2.15119 -1.02080 2.12075 -2.99816 0.14340 1.42426 -1.71737 0.98510 -2.15978 2.96245 -0.18243 -1.45969 1.67862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000788 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.392710e-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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 14 17 17 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4561 1.0871 1.0894 1.089 1.0764 1.3694 1.3524 1.3605 1.5574 1.329 1.2936 1.3995 1.5644 1.5647 0.8844 1.2185 1.2182 1.2183 1.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 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 17 17 17 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 15 16 16 18 19 19 107.5261 109.6677 109.4152 109.9666 109.9556 110.2627 132.7406 122.77 104.4893 106.3932 145.1577 108.4488 127.9379 120.1413 111.9156 105.7944 111.4075 104.3378 118.3182 118.3549 101.3845 101.3598 109.7778 93.3352 115.7523 119.5727 124.675 115.9197 119.4194 124.6606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 4 4 10 10 17 17 4 4 10 10 14 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 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 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 9 15 16 15 16 15 16 18 19 18 19 18 173.9803 -6.9152 -66.4717 112.6328 54.5878 -126.3077 -179.9337 -0.1497 -0.0097 179.7742 -0.8755 179.9592 179.191 0.0256 -0.0093 -179.8792 -179.9447 68.3912 -68.2932 -0.1632 -111.8273 111.4883 -179.2703 -0.0315 0.0245 0.2019 123.6314 -123.2575 -58.5098 121.4859 -171.8038 8.192 81.5823 -98.4219 56.416 -123.7755 169.7099 -10.4816 -83.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.524012 0.000000 2.840755 1.076449 0.000000 3.582049 1.369421 2.243871 0.000000 1.456096 1.352411 2.136285 2.151994 0.000000 2.414489 2.221900 3.237513 2.193035 1.328972 0.000000 3.476882 2.185878 3.250006 1.360544 2.091781 1.293636 0.000000 5.137968 2.793161 3.379667 1.557427 3.708463 3.549677 2.370184 0.000000 4.980144 3.250852 4.183986 1.940412 3.554972 2.796570 1.528770 1.698502 0.000000 5.694538 3.706847 4.511668 2.337476 4.244129 3.626474 2.335475 1.399528 0.884426 0.000000 1.087082 3.353994 3.848038 4.172877 2.062841 2.456902 3.712066 5.711118 5.237327 6.037283 0.000000 1.089401 2.891595 2.998960 4.019203 2.091596 3.079135 4.046719 5.528905 5.496151 6.167511 1.782508 0.000000 1.088967 2.818346 2.855265 3.999103 2.088117 3.154477 4.093090 5.506145 5.535087 6.190353 1.782031 1.787274 0.000000 6.021058 3.665416 4.023480 2.680404 4.670752 4.616529 3.512484 1.564422 2.779998 2.295747 6.671710 6.158683 6.478614 0.000000 6.029447 3.664714 3.697549 3.088045 4.827719 5.088764 4.173897 2.364014 3.785616 3.418300 6.825232 6.016006 6.402534 1.218485 0.000000 6.915115 4.701360 5.163698 3.599350 5.546751 5.266781 4.106632 2.410906 3.074949 2.467817 7.458231 7.035365 7.474084 1.218183 2.158152 0.000000 6.025640 3.665809 4.024634 2.681133 4.668847 4.613662 3.510346 1.564674 2.777233 2.295546 6.630729 6.545340 6.147832 2.559721 3.127428 3.318250 0.000000 6.013302 3.649633 3.686821 3.076608 4.805071 5.064881 4.155216 2.366202 3.774443 3.416494 6.750352 6.495717 5.950123 3.148077 3.266567 4.110931 1.218293 0.000000 6.942716 4.716397 5.176619 3.612302 5.564441 5.284683 4.121751 2.409505 3.081531 2.468421 7.429437 7.542984 7.080466 3.298185 4.069021 3.695911 1.218443 2.158070 0.000000 1.3258294 0.4935609 0.4484711 1 -717.165528086 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=3002887831. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.24D-14 1.67D-09 XBig12= 6.51D+01 3.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.24D-14 1.67D-09 XBig12= 2.20D+01 1.04D+00. 57 vectors produced by pass 2 Test12= 2.24D-14 1.67D-09 XBig12= 4.50D-01 1.50D-01. 57 vectors produced by pass 3 Test12= 2.24D-14 1.67D-09 XBig12= 5.86D-03 1.22D-02. 57 vectors produced by pass 4 Test12= 2.24D-14 1.67D-09 XBig12= 7.73D-05 1.09D-03. 57 vectors produced by pass 5 Test12= 2.24D-14 1.67D-09 XBig12= 6.41D-07 8.73D-05. 57 vectors produced by pass 6 Test12= 2.24D-14 1.67D-09 XBig12= 4.85D-09 8.96D-06. 38 vectors produced by pass 7 Test12= 2.24D-14 1.67D-09 XBig12= 3.54D-11 5.55D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.67D-09 XBig12= 2.54D-13 4.89D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.67D-09 XBig12= 1.70D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 60 vectors. Isotropic polarizability for W= 0.000000 115.19 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 -0.411217 -0.406468 -0.400992 -0.400078 -0.376526 -0.031845 -0.010260 0.018337 0.032633 0.040494 2.392470 2.304828 2.309198 2.450590 1.959061 2.508780 2.539451 1.903490 0.202053 1.044682 7.149416458257D+02 PT24768.600S 2021-03-10T13:35:33.000 -14.67371 -14.57559 -14.53917 -14.51715 -10.37195 -10.35830 -10.34451 -6.96392 -1.35923 -1.35300 -1.26475 -1.18333 -1.18044 -1.07218 -0.96646 -0.88996 -0.86350 -0.79109 -0.78383 -0.74123 -0.70016 -0.67296 -0.66437 -0.64648 -0.63623 -0.63030 -0.62351 -0.62044 -0.61483 -0.56980 -0.54941 -0.54520 -0.52258 -0.47782 -0.43446 -0.42477 -0.42196 -0.41774 -0.41122 -0.40647 -0.40099 -0.40008 -0.37653 -0.03184 -0.01026 0.01834 0.03263 0.04049 0.05798 0.05903 0.06541 0.06768 0.08100 0.08150 0.08576 0.09181 0.10847 0.11618 0.12270 0.13281 0.14382 0.15005 0.15391 0.15848 0.16534 0.16909 0.17002 0.17918 0.18909 0.19300 0.20107 0.20222 0.20618 0.21976 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-0.00004 0.00098 -0.00598 0.00595 -0.00056 -0.00705 -0.00323 0.00245 -0.00058 0.00041 0.00000 0.00092 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 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 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 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 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 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 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 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|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 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 1.10433 0.88493 0.17470 0.23134 0.23355 0.74074 0.44392 0.54873 0.55385 0.49522 0.12235 0.33027 0.34227 0.11509 -0.00547 -0.00105 0.01626 0.01003 0.01181 0.00873 0.01565 0.01066 1.10440 0.88458 0.23846 0.21007 0.19142 0.75840 0.53128 0.48374 0.47276 0.48564 0.17694 0.16103 0.28300 0.10011 0.08089 0.04561 0.03604 0.00817 0.01461 0.01175 0.01779 0.02297 0.26674 0.47561 -0.00004 -0.05281 0.00753 0.01104 0.00762 1.10438 0.88457 0.24450 0.20825 0.18984 0.75568 0.54015 0.49472 0.47500 0.48037 0.19096 0.19776 0.33675 -0.02699 0.17791 0.08990 0.06985 0.00950 0.01226 0.01248 0.02338 0.01791 1.09541 0.89597 0.25436 0.25735 0.27490 0.87377 0.59106 0.59426 0.62680 0.60407 0.29793 0.32492 0.46748 -0.26054 -0.08113 -0.07880 -0.06685 0.00730 0.00940 0.00714 0.01393 0.01531 1.09594 0.89538 0.20974 0.28137 0.24211 0.93524 0.50730 0.63126 0.55830 0.81868 0.11739 0.31470 0.37404 -0.03618 0.15809 0.06447 0.02959 0.00724 0.01388 0.00784 0.00961 0.02162 1.09568 0.89564 0.27605 0.24776 0.23753 0.90094 0.62566 0.56947 0.55167 0.74462 0.35983 0.28410 0.41913 -0.34102 0.13207 -0.05710 -0.04895 0.00669 0.00832 0.00675 0.01391 0.01179 1.13245 0.85440 0.17255 0.13444 0.15305 0.67029 0.39640 0.33667 0.36486 0.04632 0.06547 0.07356 0.04890 -0.00864 0.00020 0.00034 -0.00749 0.03645 0.03134 0.03472 0.02397 0.03505 0.19187 0.41620 0.02986 -0.05536 0.02234 0.01678 0.00588 0.26015 0.55087 0.08669 0.04250 0.01211 0.00473 0.00201 0.26913 0.46754 0.01510 0.00370 0.00296 0.01138 0.00784 0.27024 0.47284 0.02171 -0.00893 0.00475 0.00536 0.01193 0.27020 0.47403 0.02979 -0.00678 0.00579 0.00921 0.00713 1.09576 0.89576 0.24447 0.22911 0.27574 0.91627 0.57031 0.54313 0.62923 0.53206 0.20462 0.31364 0.30989 0.10188 0.15325 0.07439 0.14052 0.02719 0.03201 0.01506 0.03203 0.02609 1.08468 0.90855 0.31965 0.28450 0.34318 1.03271 0.67519 0.60993 0.71610 0.91229 0.43669 0.42084 0.45048 -0.18514 -0.02466 -0.00506 0.01242 0.00294 0.00530 0.00428 0.00347 0.00405 1.08468 0.90855 0.26961 0.29428 0.38366 1.03186 0.58877 0.62665 0.78661 0.91350 0.29413 0.45155 0.55805 -0.24396 -0.00932 -0.01158 -0.00412 0.00260 0.00397 0.00157 0.00580 0.00610 1.09576 0.89576 0.24397 0.26756 0.23779 0.91623 0.56925 0.61392 0.55951 0.53235 0.20102 0.28405 0.34353 0.10510 0.15324 0.12711 0.08909 0.01616 0.02444 0.01989 0.03808 0.03375 1.08468 0.90855 0.31513 0.30739 0.32481 1.03278 0.66739 0.65350 0.68028 0.91199 0.42362 0.36338 0.52057 -0.18497 -0.02457 0.00934 -0.00351 0.00253 0.00196 0.00336 0.00457 0.00764 1.08468 0.90855 0.27113 0.38667 0.28975 1.03183 0.59146 0.79142 0.61913 0.91339 0.29869 0.58526 0.42006 -0.24427 -0.01069 -0.00933 -0.00490 0.00352 0.00720 0.00120 0.00521 0.00290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H N O O N O O -0.387903 -0.319683 0.284305 -0.489122 0.275961 -0.257622 0.059447 0.404703 0.372433 0.040936 0.222355 0.222093 0.210630 -0.362392 -0.012384 0.057051 -0.367559 -0.010408 0.057159 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 18 19 C C C N N N B N O O N O O 0.267175 -0.035378 -0.489122 0.275961 -0.257622 0.431879 0.445640 -0.362392 -0.012384 0.057051 -0.367559 -0.010408 0.057159 -0.00000 144.360 3.995 109.942 -0.506 -12.605 91.258 147.569 -15.470 117.908 9.391 -18.258 92.249 -755.5377 -11.0130 -0.0010 -0.0007 -0.0005 7.3318 10.7246 20.0656 46.2440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -755.5376 14.6589 46.1909 61.3032 63.5043 81.8101 123.1251 151.9937 193.1368 286.5200 294.9759 329.7463 346.1689 437.3074 570.5419 637.4176 660.9217 663.2209 709.7481 724.5984 766.4690 810.2217 855.8236 864.6915 975.0352 989.2614 1019.2962 1073.6283 1078.9192 1102.7437 1157.2798 1161.9901 1190.0800 1314.8275 1344.3000 1385.8203 1456.1703 1482.1154 1488.9514 1493.0352 1510.3966 1518.7017 1605.6558 1622.5364 1631.3671 1689.8031 2569.3339 3086.0106 3174.3789 3200.1184 3305.5583 1.1610 14.5998 14.6197 5.7654 1.0609 6.9962 8.1606 10.4497 4.0040 4.8963 9.7525 10.4434 8.6777 3.7532 10.2799 9.1965 1.3384 3.8380 5.6279 9.6338 5.3685 3.9837 10.5197 1.4939 9.9842 1.1429 4.9190 2.3670 1.9156 3.0918 1.3687 1.5149 1.9444 5.3120 5.4937 5.1139 1.3647 14.6581 1.0470 1.7337 10.8370 1.7132 14.3356 5.4395 6.4937 1.2018 1.0246 1.0326 1.1072 1.1059 1.1033 0.3905 0.0018 0.0184 0.0128 0.0025 0.0276 0.0729 0.1422 0.0880 0.2368 0.5000 0.6690 0.6127 0.4229 1.9716 2.2015 0.3445 0.9947 1.6703 2.9802 1.8582 1.5408 4.5396 0.6581 5.5925 0.6590 3.0111 1.6075 1.3138 2.2152 1.0800 1.2051 1.6225 5.4106 5.8494 5.7865 1.7049 18.9710 1.3676 2.2770 14.5660 2.3281 21.7757 8.4372 10.1823 2.0218 3.9852 5.7942 6.5737 6.6725 7.1030 1602.5910 0.0057 0.0214 0.6542 0.0731 11.8689 12.1283 5.2035 1.3887 12.0528 0.0839 5.5300 0.0441 10.0850 45.9702 17.4029 39.0611 1.0062 17.2021 3.5769 44.9334 54.7169 72.5420 13.3796 57.2585 8.1434 10.3642 4.7726 0.7250 9.8916 35.9154 81.5788 131.1253 7.9934 11.9420 12.1644 3.1485 70.7667 18.5508 18.1892 18.8038 9.8006 15.6799 684.6438 51.3328 322.7789 1278.9576 15.4789 3.2989 0.1496 10.3280 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.06 0.03 -0.05 0.04 -0.02 0.66 0.51 -0.25 0.46 0.14 -0.06 0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.10 -0.00 0.02 0.05 -0.01 0.04 0.09 0.00 -0.00 -0.01 0.01 0.02 0.05 0.01 -0.00 -0.00 0.01 -0.02 -0.04 0.00 -0.02 -0.05 0.01 -0.04 -0.10 0.01 -0.05 -0.13 0.01 0.06 0.13 -0.02 0.00 0.11 0.02 0.06 0.08 -0.04 0.04 -0.06 -0.24 -0.27 -0.13 0.18 0.41 0.02 0.03 -0.06 0.01 0.27 0.10 -0.36 -0.24 -0.26 0.44 -0.07 0.09 -0.04 -0.01 0.03 -0.01 0.02 0.05 -0.01 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