Gaussian 16 GINC-IRENE3410 ZOUBRITL MeIM + H- ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 88.86319999999999 -1 1 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,4.4,5.2,6.2/rA:14nC3HC3NN2N2B4HCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s4;s9;s9;s9;s7;s7;/rC:2.871,1.7586,1.005;3.2514,2.3993,1.7831;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7985;2.3323,.1417,-.3781;3.9569,-.6461,1.5776;4.0217,-1.748,1.035;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948;3.5275,-.7707,2.6696;5.0415,-.1928,1.6808; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBH2-H-.log nprocshared=64 mem=30GB chk=MeQHBH2-H-.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=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=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=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 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeIM + H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 7 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0773 1.3778 1.3519 1.3711 1.6185 1.3377 1.445 1.3013 1.23 1.18 1.18 1.0918 1.0888 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 6 1 1 5 4 3 3 3 3 8 8 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 13 14 13 14 14 10 11 12 11 12 12 131.5775 122.4171 106.0054 105.9662 128.4166 125.6172 110.1862 129.0692 120.7446 107.4651 110.3768 113.1054 110.0278 107.4443 109.4349 109.5322 107.1047 110.4863 107.6725 110.4172 109.4129 109.4538 109.3665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 9 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 9 9 9 9 9 9 6 6 7 6 7 5 9 5 9 5 5 8 13 14 8 13 14 6 6 10 11 12 10 11 12 3 -179.8923 0.0907 0.1985 -179.8185 179.9557 -0.0739 -0.1248 179.8456 -0.2116 179.8048 -174.1734 63.105 -53.1703 5.8065 -116.9152 126.8095 -0.0047 -179.978 60.8657 -179.7 -60.3618 -119.1666 0.2677 119.6059 0.1362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00181 0.01110 0.01642 0.02291 0.04939 0.06273 0.06550 0.07111 0.07552 0.08243 0.12851 0.14429 0.15833 0.15979 0.16089 0.16325 0.16991 0.17919 0.21010 0.22752 0.23889 0.24641 0.26427 0.29550 0.34601 0.34651 0.35043 0.36469 0.38664 0.41856 0.46243 0.49399 0.52292 0.63488 0.64644 -1.22388509e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.03755 2.60960 2.56125 2.60317 3.04853 2.52318 2.72774 2.46201 2.32965 2.32902 2.33526 2.06270 2.05826 2.06511 2.29625 2.12724 1.85968 1.83516 2.25666 2.19126 1.92009 2.25569 2.10657 1.87586 1.93396 1.92504 1.93086 1.90053 1.89721 1.90248 1.90745 1.92229 1.88151 1.93560 1.90871 1.90827 1.90711 -3.14081 -0.01419 -0.00608 3.12054 -3.14079 -0.04369 0.00686 3.10395 0.00340 -3.12395 -2.04311 2.14043 0.04383 1.08072 -1.01893 -3.11552 -0.00479 -3.10631 0.88647 2.96778 -1.22832 -2.30375 -0.22243 1.86465 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00008 -0.00001 0.00007 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00005 0.00005 0.00009 0.00004 0.00014 0.00018 0.00013 0.00001 0.00001 0.00054 0.00056 0.00056 0.00055 0.00057 0.00057 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00006 0.00004 -0.00003 -0.00004 -0.00003 -0.00020 0.00005 -0.00012 -0.00000 0.00001 -0.00015 -0.00018 -0.00012 -0.00017 -0.00020 -0.00014 -0.00005 0.00011 0.00015 0.00014 0.00012 -0.00004 -0.00005 -0.00007 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00006 0.00012 -0.00003 0.00003 -0.00004 -0.00020 0.00004 -0.00012 0.00001 -0.00004 -0.00010 -0.00009 -0.00008 -0.00003 -0.00002 -0.00001 -0.00003 0.00011 0.00069 0.00070 0.00068 0.00051 0.00053 0.00050 0.00001 2.03755 2.60961 2.56125 2.60317 3.04853 2.52320 2.72773 2.46200 2.32964 2.32903 2.33526 2.06270 2.05825 2.06511 2.29623 2.12724 1.85969 1.83516 2.25665 2.19128 1.92008 2.25570 2.10657 1.87587 1.93396 1.92507 1.93087 1.90053 1.89719 1.90248 1.90744 1.92233 1.88146 1.93559 1.90873 1.90826 1.90712 -3.14075 -0.01407 -0.00612 3.12056 -3.14083 -0.04389 0.00690 3.10384 0.00341 -3.12399 -2.04321 2.14034 0.04375 1.08069 -1.01895 -3.11553 -0.00482 -3.10620 0.88716 2.96849 -1.22764 -2.30323 -0.22191 1.86515 0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.000807 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.976050e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 7 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0782 1.3809 1.3554 1.3775 1.6132 1.3352 1.4435 1.3028 1.2328 1.2325 1.2358 1.0915 1.0892 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 8 8 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 13 14 13 14 14 10 11 12 11 12 12 131.5652 121.8816 106.5521 105.1469 129.297 125.5502 110.0129 129.2417 120.6973 107.4791 110.8075 110.2966 110.6304 108.8922 108.7022 109.0041 109.289 110.1393 107.8024 110.9017 109.3611 109.3356 109.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 9 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 9 9 9 9 9 9 6 7 6 7 5 9 5 9 5 5 8 13 14 8 13 14 6 6 10 11 12 10 11 12 -179.9551 -0.813 -0.3486 178.7935 -179.9538 -2.5032 0.3929 177.8435 0.1948 -178.9892 -117.0615 122.6376 2.5114 61.9207 -58.3802 -178.5064 -0.2743 -177.9783 50.7911 170.0415 -70.3774 -131.9949 -12.7445 106.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.86319999999999 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,4.4,5.2,6.2/rA:14nC3HC3NN2N2B4HCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s4;s9;s9;s9;s7;s7;/rC:2.871,1.7586,1.005;3.2514,2.3993,1.7831;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7986;2.3323,.1417,-.3781;3.9569,-.6461,1.5775;4.0217,-1.748,1.035;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948;3.5275,-.7707,2.6695;5.0415,-.1928,1.6808; 0.000000 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0.00005 0.00031 0.00559 -0.00372 0.00019 0.00501 -0.00652 -0.00141 -0.02936 -0.00577 0.00303 0.01900 0.00123 0.00214 0.00024 -0.00287 -0.00024 -0.00174 -0.05234 -0.01258 0.00702 0.03985 0.01330 0.00209 -0.03206 0.00153 0.00694 -0.00373 -0.03195 0.00173 0.00499 0.05062 -0.36692 0.08905 0.05008 0.05720 -0.14863 0.00610 -0.02432 0.00222 0.01236 0.01712 -2.15930 1.24896 -3.84506 1.39127 -2.26505 -0.00099 -0.00034 -0.00069 0.00048 0.00025 0.00379 -0.00090 0.00369 -0.00418 0.00628 0.00043 0.00064 -0.00062 -0.00030 -0.00070 -0.00095 0.00139 -0.00652 0.00244 0.00121 -0.00081 0.00231 0.00063 -0.00028 -0.00040 -0.00793 0.00154 -0.00742 -0.00146 -0.00109 -0.07104 0.05979 0.03096 0.07407 -0.09466 -0.00062 0.00141 0.00107 0.00673 0.00874 -0.10775 0.08989 0.04852 0.11771 -0.15173 0.00250 -0.01689 -0.00046 0.04398 0.06271 -0.09160 0.07205 0.03537 0.10490 -0.14155 -0.01195 0.16758 -0.00381 -0.25487 -0.39038 -0.03208 0.02132 0.04872 0.00247 -0.03568 -0.00924 -0.31784 1.03719 1.54626 1.88647 -0.00822 0.00179 -0.00152 0.00169 -0.00227 0.00049 0.00068 -0.00021 0.00350 0.00209 -0.00008 0.00496 0.00021 -0.00004 -0.00691 0.00072 0.00093 0.00015 0.00449 0.00233 0.00220 -0.00096 -0.00576 -0.00869 0.00137 -0.00015 0.00012 -0.00086 -0.00323 -0.00270 -0.02863 -0.00077 -0.10563 -0.12995 -0.00448 0.00404 0.01036 0.00281 0.01067 -0.01244 -0.04328 -0.00112 -0.16240 -0.20656 -0.00728 0.00474 0.00812 -0.00003 0.01795 0.00865 -0.03248 -0.00148 -0.16318 -0.19747 -0.00811 0.02377 0.06128 -0.01777 -0.00300 -0.30324 -0.04244 -0.00778 0.04221 -0.01558 0.00430 0.00325 0.91213 0.27247 1.26293 0.63597 -0.00131 -0.00313 0.00428 0.00803 0.00395 0.00017 -0.00139 0.00071 -0.00246 -0.00077 0.00718 -0.00007 0.00408 0.00175 0.00048 -0.00048 -0.00232 -0.00075 -0.00204 0.00111 -0.00094 0.00346 0.00445 0.00752 -0.00404 0.00014 -0.00083 -0.00135 -0.00235 0.00015 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 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 4 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 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 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|4 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|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88467 0.20024 0.24370 0.19881 0.75284 0.47282 0.53382 0.47533 0.47870 0.23942 0.20944 0.28206 0.20812 0.02408 0.05828 0.03183 0.01070 0.01192 0.01737 0.01492 0.01921 0.27102 0.48897 0.05729 -0.03167 0.00906 0.00779 0.00887 1.10468 0.88460 0.19579 0.23484 0.18346 0.77363 0.47335 0.53489 0.45264 0.49596 0.21610 0.16064 0.24482 0.03744 0.01596 -0.05298 0.01408 0.01332 0.01428 0.01449 0.02221 0.01542 1.09536 0.89603 0.27047 0.24542 0.27663 0.86566 0.61791 0.57557 0.62893 0.59589 0.38838 0.27604 0.42762 -0.26496 -0.07038 -0.07573 -0.07309 0.01054 0.00555 0.01091 0.01281 0.01283 1.09591 0.89551 0.26913 0.20813 0.25836 0.92945 0.60559 0.50435 0.58588 0.78588 0.37382 0.11983 0.38872 -0.03719 0.05274 0.04251 0.04681 0.00737 0.00685 0.01676 0.00951 0.01832 1.09580 0.89557 0.23310 0.28343 0.23114 0.91112 0.54155 0.63156 0.53696 0.78996 0.31691 0.34168 0.35787 0.01697 -0.00212 -0.00303 -0.00851 0.00765 0.00516 0.01038 0.01089 0.01191 1.13175 0.85547 0.16563 0.16701 0.16696 0.58769 0.36991 0.37333 0.37222 0.29594 0.19494 0.19530 0.21252 0.00181 0.00185 0.02008 0.01109 0.00355 0.01707 0.01798 0.00367 0.01961 0.25728 0.54500 0.32174 0.02674 0.00387 0.00387 0.00438 1.10432 0.88499 0.22416 0.18777 0.22756 0.73848 0.53320 0.46816 0.53942 0.47239 0.31608 0.16068 0.33896 0.10855 -0.00016 -0.00016 0.01532 0.00899 0.01117 0.01208 0.01169 0.01694 0.27207 0.48345 0.05762 -0.00381 0.00958 0.00652 0.00567 0.27088 0.47068 0.04781 0.00819 0.00834 0.00325 0.01027 0.27211 0.48374 0.04750 -0.00820 0.00698 0.00464 0.01001 0.25735 0.54525 0.32162 0.02713 0.00360 0.00451 0.00403 0.25795 0.54626 0.35290 0.00924 0.00437 0.00323 0.00426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B H C H H H H H -0.472650 0.188684 -0.049621 0.271626 -0.184232 -0.215948 -0.185378 -0.162892 -0.380612 0.168914 0.180586 0.183230 -0.163496 -0.178210 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.297887 -0.290897 -0.282783 -0.265610 -0.231393 0.074562 0.100841 0.102033 0.118252 0.125990 1.424892 1.355898 1.618780 1.156415 1.157425 0.125113 0.135713 0.324286 0.143831 0.131782 3.064045869955D+02 -15.8690 6.0467 -4.7363 17.6301 -110.3824 -39.5212 -60.3416 18.8905 -22.7633 5.9988 -40.3007 30.5605 9.7401 18.8905 -22.7633 5.9988 -637.9380 -101.1096 -99.2187 -113.5422 15.8682 -123.8517 -172.9623 -39.8231 -28.2028 21.4268 -3472.5530 -875.4708 -400.3582 4.6416 -735.6404 -140.7258 36.3105 -408.9707 48.1242 -546.3583 -640.1696 -229.3667 90.6461 -111.0766 -45.3826 0 -307.6603661 5.628E-9 2.182E-5 -29.9625538,22.7210155,7.2415383,14.0446417,-16.9239508,4.459955 C01 [X(C3H7B1N3)] -1.66763 4.8515106 -1.1422179 0.000003931 0.000006164 -0.000006983 0.000039554 0.000001633 -0.000047520 -0.000004197 -0.000003454 0.000001226 0.000000509 0.000002670 -0.000000827 -0.000038302 -0.000006097 0.000042188 -0.000032005 -0.000002264 0.000042775 0.000003927 0.000004457 -0.000007478 -0.000024524 -0.000019614 -0.000014985 -0.000004946 -0.000001281 0.000003400 -0.000002127 -0.000011897 -0.000032503 -0.000028480 -0.000007850 0.000026607 0.000029551 0.000019378 0.000012282 0.000018971 0.000014830 0.000023791 0.000038137 0.000003325 -0.000041972 88.86319999999999 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,4.4,5.2,6.2/rA:14nC3HC3NN2N2B4HCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s4;s9;s9;s9;s7;s7;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.4044,1.1556,-.4991;1.9871,.0819,-.0463;3.9637,-.6457,1.581;4.6198,-1.2863,.7571;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8734,3.5041,-1.0608;1.032,3.9673,.6498;3.3025,-1.4345,2.259;4.7381,-.0244,2.3168; Gaussian 16 GINC-IRENE3410 ZOUBRITL MeIM + H- 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 88.86319999999999 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,4.4,5.2,6.2/rA:14nC3HC3NN2N2B4HCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s4;s9;s9;s9;s7;s7;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.4044,1.1556,-.4991;1.9871,.0819,-.0463;3.9637,-.6457,1.581;4.6198,-1.2863,.7571;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6498;3.3025,-1.4345,2.259;4.7381,-.0244,2.3168; MeIM + H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 7 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0782 1.3809 1.3554 1.3775 1.6132 1.3352 1.4435 1.3028 1.2328 1.2325 1.2358 1.0915 1.0892 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 8 8 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 13 14 13 14 14 10 11 12 11 12 12 131.5652 121.8816 106.5521 105.1469 129.297 125.5502 110.0129 129.2417 120.6973 107.4791 110.8075 110.2966 110.6304 108.8922 108.7022 109.0041 109.289 110.1393 107.8024 110.9017 109.3611 109.3356 109.2695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 9 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 9 9 9 9 9 9 6 6 7 6 7 5 9 5 9 5 5 8 13 14 8 13 14 6 6 10 11 12 10 11 12 3 -179.9551 -0.813 -0.3486 178.7935 -179.9538 -2.5032 0.3929 177.8435 0.1948 -178.9892 -117.0615 122.6376 2.5114 61.9207 -58.3802 -178.5064 -0.2743 -177.9783 50.7911 170.0415 -70.3774 -131.9949 -12.7445 106.8366 0.0427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00080 0.00219 0.00732 0.01209 0.01802 0.04554 0.04930 0.05526 0.06044 0.06066 0.06388 0.09641 0.10595 0.10784 0.12446 0.13299 0.13813 0.15153 0.17745 0.18522 0.18947 0.19328 0.19958 0.21093 0.22913 0.27376 0.33373 0.33850 0.34406 0.35430 0.37359 0.38902 0.40712 0.45061 0.54250 0.56071 Angle between quadratic step and forces= 63.00 degrees. 1 2 0.00019746 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.03755 2.60960 2.56125 2.60317 3.04853 2.52318 2.72774 2.46201 2.32965 2.32902 2.33526 2.06270 2.05826 2.06511 2.29625 2.12724 1.85968 1.83516 2.25666 2.19126 1.92009 2.25569 2.10657 1.87586 1.93396 1.92504 1.93086 1.90053 1.89721 1.90248 1.90745 1.92229 1.88151 1.93560 1.90871 1.90827 1.90711 -3.14081 -0.01419 -0.00608 3.12054 -3.14079 -0.04369 0.00686 3.10395 0.00340 -3.12395 -2.04311 2.14043 0.04383 1.08072 -1.01893 -3.11552 -0.00479 -3.10631 0.88647 2.96778 -1.22832 -2.30375 -0.22243 1.86465 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00013 0.00017 -0.00005 -0.00000 -0.00008 -0.00038 0.00007 -0.00023 0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00001 0.00002 -0.00002 -0.00007 0.00020 0.00063 0.00065 0.00063 0.00031 0.00033 0.00031 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00013 0.00017 -0.00005 -0.00000 -0.00008 -0.00038 0.00007 -0.00023 0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00001 0.00002 -0.00002 -0.00007 0.00020 0.00063 0.00065 0.00063 0.00031 0.00033 0.00031 0.00003 2.03755 2.60961 2.56125 2.60316 3.04853 2.52320 2.72773 2.46201 2.32965 2.32903 2.33526 2.06270 2.05825 2.06511 2.29623 2.12725 1.85969 1.83516 2.25665 2.19127 1.92009 2.25569 2.10656 1.87586 1.93396 1.92506 1.93088 1.90053 1.89717 1.90246 1.90747 1.92233 1.88147 1.93559 1.90873 1.90826 1.90712 -3.14068 -0.01402 -0.00613 3.12053 -3.14087 -0.04407 0.00693 3.10373 0.00341 -3.12398 -2.04317 2.14039 0.04376 1.08071 -1.01891 -3.11555 -0.00485 -3.10610 0.88710 2.96844 -1.22769 -2.30344 -0.22211 1.86496 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.000658 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.984706e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 7 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0782 1.3809 1.3554 1.3775 1.6132 1.3352 1.4435 1.3028 1.2328 1.2325 1.2358 1.0915 1.0892 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 8 8 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 13 14 13 14 14 10 11 12 11 12 12 131.5652 121.8816 106.5521 105.1469 129.297 125.5502 110.0129 129.2417 120.6973 107.4791 110.8075 110.2966 110.6304 108.8922 108.7022 109.0041 109.289 110.1393 107.8024 110.9017 109.3611 109.3356 109.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 9 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 9 9 9 9 9 9 6 7 6 7 5 9 5 9 5 5 8 13 14 8 13 14 6 6 10 11 12 10 11 12 -179.9551 -0.813 -0.3486 178.7935 -179.9538 -2.5032 0.3929 177.8435 0.1948 -178.9892 -117.0615 122.6376 2.5114 61.9207 -58.3802 -178.5064 -0.2743 -177.9783 50.7911 170.0415 -70.3774 -131.9949 -12.7445 106.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078224 0.000000 1.380942 2.246183 0.000000 1.355357 2.131492 2.193267 0.000000 2.204188 3.222184 2.206822 1.335211 0.000000 2.190600 3.255370 1.377537 2.127242 1.302839 0.000000 2.707638 3.149186 1.613211 3.777154 3.757825 2.661610 0.000000 3.478958 3.960595 2.345626 4.415897 4.228498 3.073880 1.232797 0.000000 2.528985 2.845508 3.611817 1.443456 2.415400 3.498020 5.158892 5.806203 0.000000 2.820739 2.830437 4.041239 2.088052 3.193322 4.148603 5.475941 6.031052 1.091531 0.000000 3.355414 3.846655 4.205617 2.056996 2.472488 3.739166 5.809516 6.347414 1.089184 1.779336 0.000000 2.943524 3.077618 4.071330 2.098414 3.060134 4.061187 5.544520 6.362783 1.092811 1.782014 1.779372 0.000000 3.512905 4.009994 2.349995 4.445546 4.233028 3.056841 1.232466 2.003282 5.830969 6.312170 6.427460 6.076515 0.000000 2.890109 2.883375 2.328207 4.185092 4.520499 3.628102 1.235767 2.009748 5.412782 5.561765 6.228566 5.696273 2.013036 0.000000 7.5112091 1.9985013 1.6151326 1 -307.660366091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=499273733. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 4.48D+01 1.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 8.50D+00 4.15D-01. 42 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 2.03D-01 6.66D-02. 42 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 2.38D-03 6.94D-03. 42 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 2.31D-05 6.71D-04. 42 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 1.47D-07 4.55D-05. 42 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 9.76D-10 3.57D-06. 19 vectors produced by pass 7 Test12= 1.02D-14 2.22D-09 XBig12= 6.63D-12 2.77D-07. 3 vectors produced by pass 8 Test12= 1.02D-14 2.22D-09 XBig12= 5.04D-14 3.08D-08. 1 vectors produced by pass 9 Test12= 1.02D-14 2.22D-09 XBig12= 3.67D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 45 vectors. Isotropic polarizability for W= 0.000000 95.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.297887 -0.290897 -0.282783 -0.265610 -0.231393 0.074562 0.100841 0.102033 0.118252 0.125990 1.424891 1.355898 1.618780 1.156415 1.157425 0.125113 0.135713 0.324286 0.143831 0.131782 3.064045867535D+02 PT8586.700S Tue Mar 2 13:56:54 2021 -10.20391 -6.67314 -1.13161 -0.94672 -0.82340 -0.77644 -0.64320 -0.60942 -0.55733 -0.52587 -0.48771 -0.45816 -0.45440 -0.44517 -0.36679 -0.30727 -0.29789 -0.29090 -0.28278 -0.26561 -0.23139 0.07456 0.10084 0.10203 0.11825 0.12599 0.13565 0.13643 0.14321 0.14583 0.15862 0.17301 0.17372 0.17936 0.18934 0.19709 0.20161 0.20691 0.22058 0.23161 0.23575 0.24072 0.24659 0.25571 0.26819 0.27600 0.28651 0.28841 0.30120 0.30970 0.32237 0.33513 0.33875 0.35280 0.36215 0.36315 0.37524 0.37765 0.38869 0.39103 0.39864 0.40557 0.41488 0.43225 0.44216 0.46117 0.47384 0.49716 0.50624 0.51826 0.55116 0.55882 0.56761 0.59652 0.61997 0.63988 0.67219 0.71220 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6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 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|4 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|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88467 0.20024 0.24370 0.19881 0.75284 0.47282 0.53382 0.47533 0.47870 0.23942 0.20944 0.28206 0.20812 0.02408 0.05828 0.03183 0.01070 0.01192 0.01737 0.01492 0.01921 0.27102 0.48897 0.05729 -0.03167 0.00906 0.00779 0.00887 1.10468 0.88460 0.19579 0.23484 0.18346 0.77363 0.47335 0.53489 0.45264 0.49596 0.21610 0.16064 0.24482 0.03744 0.01596 -0.05298 0.01408 0.01332 0.01428 0.01449 0.02221 0.01542 1.09536 0.89603 0.27047 0.24542 0.27663 0.86566 0.61791 0.57557 0.62893 0.59589 0.38838 0.27604 0.42762 -0.26496 -0.07038 -0.07573 -0.07309 0.01054 0.00555 0.01091 0.01281 0.01283 1.09591 0.89551 0.26913 0.20813 0.25836 0.92945 0.60559 0.50435 0.58588 0.78588 0.37382 0.11983 0.38872 -0.03719 0.05274 0.04251 0.04681 0.00737 0.00685 0.01676 0.00951 0.01832 1.09580 0.89557 0.23310 0.28343 0.23114 0.91112 0.54155 0.63156 0.53696 0.78996 0.31691 0.34168 0.35787 0.01697 -0.00212 -0.00303 -0.00851 0.00765 0.00516 0.01038 0.01089 0.01191 1.13175 0.85547 0.16563 0.16701 0.16696 0.58769 0.36991 0.37333 0.37222 0.29594 0.19494 0.19530 0.21252 0.00181 0.00185 0.02008 0.01109 0.00355 0.01707 0.01798 0.00367 0.01961 0.25728 0.54500 0.32174 0.02674 0.00387 0.00387 0.00438 1.10432 0.88499 0.22416 0.18777 0.22756 0.73848 0.53320 0.46816 0.53942 0.47239 0.31608 0.16068 0.33896 0.10855 -0.00016 -0.00016 0.01532 0.00899 0.01117 0.01208 0.01169 0.01694 0.27207 0.48345 0.05762 -0.00381 0.00958 0.00652 0.00567 0.27088 0.47068 0.04781 0.00819 0.00834 0.00325 0.01027 0.27211 0.48374 0.04750 -0.00820 0.00698 0.00464 0.01001 0.25735 0.54525 0.32162 0.02713 0.00360 0.00451 0.00403 0.25795 0.54626 0.35290 0.00924 0.00437 0.00323 0.00426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B H C H H H H H -0.472650 0.188684 -0.049621 0.271626 -0.184232 -0.215948 -0.185378 -0.162892 -0.380612 0.168914 0.180586 0.183230 -0.163496 -0.178210 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 C C N N N B C -0.283966 -0.049621 0.271626 -0.184232 -0.215948 -0.689976 0.152118 -1.00000 89.089 -7.742 113.378 14.668 -3.695 83.240 82.000 -0.661 100.188 12.680 1.485 77.773 0.0002 0.0005 0.0007 32.7973 47.8985 62.2432 87.6815 170.2714 183.8417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.2497 169.6799 182.1318 264.5169 302.4740 405.1452 562.9564 645.0888 714.0404 743.0605 775.3346 870.4449 919.1699 1034.3925 1062.1008 1070.7440 1131.2581 1149.6409 1169.3686 1181.1823 1194.3041 1267.8370 1307.2509 1366.1867 1451.1385 1468.0305 1489.6526 1519.9584 1555.5050 2280.7775 2329.2000 2332.1141 3053.1086 3124.5486 3167.9769 3274.7981 1.1639 1.3072 1.6623 2.5609 3.5248 2.8919 3.7146 3.3643 5.9092 4.1453 1.2751 1.3899 1.8257 5.8625 2.1247 2.7901 1.5013 1.3208 1.1134 1.2755 1.1435 8.2646 4.8324 5.2374 1.3903 2.6886 1.0479 1.2564 5.7311 1.0807 1.0987 1.0645 1.0354 1.1041 1.1022 1.0986 0.0045 0.0222 0.0325 0.1056 0.1900 0.2797 0.6936 0.8249 1.7751 1.3485 0.4516 0.6205 0.9088 3.6958 1.4122 1.8847 1.1320 1.0285 0.8971 1.0485 0.9610 7.8270 4.8655 5.7595 1.7249 3.4139 1.3701 1.7102 8.1701 3.3121 3.5121 3.4111 5.6863 6.3510 6.5172 6.9418 0.9041 0.1768 2.6364 5.5598 8.2947 8.9099 11.1985 0.1867 0.4149 1.8547 44.9374 17.1979 6.6838 4.6406 42.7273 29.8746 14.1274 3.5774 25.7861 71.7309 39.0872 41.0202 20.0918 40.3230 13.8954 31.3304 12.0271 15.7844 10.1923 449.2946 505.1540 419.6560 78.9917 24.7017 7.8296 1.4995 0.04 0.00 -0.05 0.08 0.01 -0.10 0.00 0.00 -0.00 0.04 0.00 -0.05 -0.01 -0.00 0.01 -0.03 -0.00 0.03 -0.01 0.00 0.01 -0.03 -0.03 0.02 -0.03 -0.00 0.04 0.01 0.16 0.60 0.38 0.11 -0.30 -0.50 -0.27 -0.12 -0.02 0.03 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.03 0.00 -0.03 0.02 0.00 -0.03 0.03 0.00 -0.04 -0.06 -0.00 0.07 -0.38 -0.41 0.13 -0.06 -0.01 0.08 -0.13 0.04 -0.04 -0.19 -0.01 0.18 0.05 -0.06 0.17 -0.11 0.37 0.46 0.26 0.04 -0.30 0.09 0.00 -0.11 0.13 -0.00 -0.15 0.02 -0.00 -0.03 0.07 0.00 -0.09 -0.00 0.00 -0.00 -0.02 -0.00 0.02 -0.06 0.00 0.08 0.28 0.22 0.17 -0.07 -0.01 0.09 -0.18 0.07 -0.09 -0.29 -0.01 0.27 0.12 -0.10 0.25 -0.16 -0.20 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0.23 0.00 -0.01 0.00 0.02 -0.03 0.02 -0.00 0.02 0.00 0.02 -0.02 0.01 0.26 -0.06 0.30 -0.40 0.58 -0.28 0.04 -0.00 -0.05 -0.10 -0.02 0.13 -0.13 -0.01 0.15 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.00 -0.04 0.12 0.02 -0.13 0.18 -0.46 0.33 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.44 0.47 -0.11 -0.18 -0.07 0.27 0.17 0.32 0.16 0.20 0.31 0.18 -0.10 0.18 -0.08 0.10 0.03 0.09 -0.06 -0.18 -0.06 -0.19 -0.27 -0.17 0.02 -0.04 0.02 0.18 -0.16 0.22 0.04 0.05 0.04 -0.11 0.20 -0.10 0.06 -0.22 0.03 -0.12 0.10 -0.08 0.25 -0.18 0.12 0.14 -0.21 0.07 0.04 0.06 0.04 -0.02 0.15 -0.01 -0.05 -0.02 -0.04 -0.04 -0.04 -0.03 0.13 0.12 0.11 -0.04 -0.10 -0.03 0.01 0.00 0.01 0.00 -0.04 0.03 -0.10 -0.03 -0.09 0.24 -0.34 0.28 -0.14 0.66 -0.08 0.32 -0.13 0.21 0.03 -0.04 -0.01 0.04 -0.06 0.03 0.18 -0.06 0.15 0.40 -0.40 0.34 0.09 0.08 0.08 -0.04 -0.07 -0.04 -0.12 -0.08 -0.11 -0.04 0.14 -0.03 -0.01 -0.01 -0.01 0.04 0.07 -0.03 -0.08 -0.01 -0.05 0.13 -0.21 0.13 -0.08 0.51 -0.08 0.16 0.07 0.07 -0.02 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