Gaussian 16 GINC-IRENE3697 ZOUBRITL MeQHBCl2 TS1 ES64L-G16RevC.01 8-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=300 scfcyc=300 159.7692 0 1 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5;9/E:(5,6);/CRV:2.3,3.3,4.4,7.2,8.2;/rA:15nCC3HC3NN2N2B4H0HHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s8;/rC:1.5986,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0917;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.1561,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;2.0305,.0824,.9395;2.1456,-.8952,-.5517;-3.5507,-2.1968,2.6679;-3.4626,-3.6698,-.1506; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCl2_TS1.log nprocshared=64 mem=30GB chk=MeQHBCl2_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 MeQHBCl2 TS1 Add virtual bond connecting atoms H10 and H9 Dist= 1.69D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 10 14 15 10 1.4549 1.0872 1.0896 1.0892 1.0765 1.3694 1.3557 1.3614 1.5775 1.3254 1.296 1.394 1.87 1.87 0.8954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 15 14 15 15 9 107.5699 109.7461 109.492 109.906 109.8944 110.1894 132.9291 122.2809 104.79 105.9113 145.2126 108.8761 127.9065 120.2286 111.8602 105.6444 111.794 102.6034 115.6699 115.7684 101.28 101.2056 116.562 94.2115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 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 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 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 15 10 14 15 7 7 4 9 9 9 174.5689 -6.2894 -65.8858 113.256 55.181 -125.6772 -179.9701 -0.0588 -0.0363 179.875 -0.805 179.994 179.2523 0.0513 0.011 -179.9356 179.9573 70.6981 -70.8315 -0.1329 -109.3921 109.0783 -179.3153 -0.0449 0.02 0.1557 119.972 -119.7398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.12482 0.00021 0.00247 0.00533 0.01021 0.01599 0.02630 0.05240 0.05560 0.05980 0.06025 0.06220 0.06300 0.06883 0.08962 0.10176 0.11226 0.12821 0.13523 0.14999 0.15376 0.16973 0.18104 0.19026 0.19818 0.22857 0.27711 0.29378 0.34707 0.34927 0.35742 0.36996 0.38084 0.40577 0.42966 0.45275 0.52934 0.58576 0.65366 1.082102671e-10 0.00000000e+00 Linear search 1 2 0.00003000 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.74984 2.05445 2.05901 2.05828 2.03448 2.59034 2.56303 2.56220 2.99550 2.50299 2.45156 2.69969 3.44110 3.44105 1.75918 1.87781 1.91490 1.91064 1.91845 1.91825 1.92324 2.31890 2.13123 1.83305 1.83957 2.54009 1.90352 2.23303 2.09774 1.95233 1.83551 1.96432 1.70264 2.04189 2.04256 1.80076 1.80092 2.00313 1.77355 3.04935 -0.10712 -1.14719 1.97952 0.96535 -2.19112 -3.14086 -0.00077 -0.00029 3.13980 -0.01424 3.14122 3.12824 0.00051 -0.00002 -3.14071 -3.13956 1.24119 -1.23673 0.00049 -1.90195 1.90332 -3.12947 -0.00052 0.00033 0.00025 2.09611 -2.09636 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00006 0.00008 0.00006 0.00008 0.00006 0.00008 -0.00000 0.00002 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 0.00002 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 0.00004 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00006 0.00008 0.00006 0.00008 0.00006 0.00008 -0.00000 0.00002 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00000 2.74984 2.05445 2.05901 2.05828 2.03448 2.59034 2.56303 2.56220 2.99549 2.50299 2.45156 2.69969 3.44114 3.44101 1.75916 1.87781 1.91490 1.91065 1.91845 1.91825 1.92324 2.31891 2.13123 1.83305 1.83957 2.54010 1.90351 2.23304 2.09774 1.95233 1.83551 1.96432 1.70267 2.04189 2.04257 1.80074 1.80092 2.00312 1.77352 3.04942 -0.10704 -1.14713 1.97959 0.96542 -2.19104 -3.14086 -0.00075 -0.00029 3.13982 -0.01422 3.14122 3.12826 0.00051 -0.00002 -3.14072 -3.13962 1.24114 -1.23677 0.00046 -1.90196 1.90331 -3.12948 -0.00052 0.00033 0.00028 2.09613 -2.09635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000095 0.000030 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.944250e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 10 14 15 10 1.4552 1.0872 1.0896 1.0892 1.0766 1.3707 1.3563 1.3559 1.5851 1.3245 1.2973 1.4286 1.821 1.8209 0.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 15 14 15 15 9 107.5907 109.7155 109.4717 109.9189 109.9077 110.1936 132.8634 122.1106 105.026 105.3997 145.5366 109.0637 127.9435 120.1917 111.8602 105.1668 112.5473 97.5539 116.9919 117.0301 103.1762 103.1852 114.7708 101.6169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 15 10 14 15 7 7 4 9 9 174.7151 -6.1376 -65.7292 113.4181 55.3106 -125.5421 -179.9577 -0.0443 -0.0164 179.897 -0.8156 179.9785 179.2351 0.0293 -0.0012 -179.9494 -179.8835 71.1149 -70.8593 0.0282 -108.9734 109.0524 -179.3053 -0.0299 0.0187 0.0145 120.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5;9/E:(5,6);/CRV:2.3,3.3,4.4,7.2,8.2;/rA:15nCC3HC3NN2N2B4H0HHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s8;/rC:1.5987,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0918;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.156,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;2.0305,.0824,.9395;2.1456,-.8952,-.5518;-3.5507,-2.1968,2.6679;-3.4626,-3.6698,-.1506; 0.000000 2.525520 0.000000 2.834519 1.076546 0.000000 3.586915 1.369408 2.245530 0.000000 1.454941 1.355659 2.134395 2.158914 0.000000 2.411479 2.220935 3.233732 2.200749 1.325402 0.000000 3.474297 2.179685 3.244928 1.361441 2.088714 1.296000 0.000000 5.162778 2.812856 3.400046 1.577513 3.735492 3.578423 2.394102 0.000000 4.951118 3.222229 4.161013 1.916348 3.526465 2.772039 1.501981 1.711282 0.000000 5.680732 3.691231 4.501747 2.321976 4.231197 3.616476 2.323273 1.394034 0.895440 0.000000 1.087171 3.356955 3.843614 4.180614 2.062467 2.455720 3.712808 5.739397 5.211395 6.026173 0.000000 1.089608 2.890257 2.986049 4.023261 2.091723 3.080972 4.047089 5.551900 5.470122 6.155553 1.782088 0.000000 1.089213 2.823723 2.855764 4.004497 2.088257 3.148935 4.088645 5.531023 5.505446 6.176359 1.781639 1.786848 0.000000 6.185133 3.862169 4.197797 2.922533 4.859902 4.815419 3.733603 1.870000 3.021525 2.541662 6.840176 6.271445 6.671388 0.000000 6.193269 3.865036 4.202209 2.924096 4.860172 4.813938 3.732004 1.870000 3.018539 2.540357 6.798068 6.741016 6.269868 3.181382 0.000000 2.0247095 0.6117308 0.5412701 -10.35589 -10.35110 -10.32596 -9.57195 -9.57194 -7.31897 -7.31896 -7.31257 -7.31256 -7.31210 -7.31210 -6.95930 -1.25061 -1.05768 -0.95379 -0.92450 -0.89908 -0.87248 -0.77522 -0.72673 -0.67956 -0.62366 -0.61910 -0.58161 -0.53937 -0.53741 -0.52177 -0.50810 -0.48522 -0.45918 -0.42637 -0.40688 -0.39988 -0.39526 -0.38551 -0.38190 -0.36280 0.02834 0.03515 0.05227 0.05625 0.06421 0.06822 0.06840 0.08024 0.08266 0.08804 0.09804 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0.18032 0.17488 0.11898 0.20895 0.14865 0.11699 0.08488 0.04352 0.03652 0.04449 0.02578 0.03618 0.19367 0.41967 0.06351 -0.04831 0.02360 0.01702 0.00601 0.26055 0.55325 0.05716 -0.06215 0.01092 0.00503 0.00233 0.26940 0.46773 0.01949 0.00467 0.00298 0.01138 0.00778 0.27056 0.47447 0.02510 -0.00767 0.00478 0.00534 0.01188 0.27053 0.47540 0.03287 -0.00501 0.00582 0.00909 0.00717 0.77753 1.18743 0.89433 1.08900 0.99395 1.03853 -0.08977 -0.06070 -0.09400 -0.04340 1.54188 1.54162 1.54790 0.42915 0.42966 0.41791 0.38371 0.38596 0.32276 1.04287 1.05389 0.85171 0.54663 0.55216 0.26125 0.00816 0.00349 0.00212 0.00026 0.00021 0.77753 1.18743 0.89433 1.08900 0.99396 1.03849 -0.08982 -0.06249 -0.05729 -0.07817 1.54174 1.54607 1.54359 0.42942 0.42133 0.42597 0.38513 0.34120 0.36610 1.04756 0.90998 0.99091 0.55241 0.34287 0.46466 0.00151 0.00095 0.00596 0.00349 0.00234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.388713 -0.121572 0.292374 -0.201391 0.259130 -0.241575 -0.059551 -0.640308 0.324823 0.172898 0.216571 0.215533 0.204129 -0.016182 -0.016165 0.00000 6.8252 2.2275 -0.9216 7.2384 -76.1083 -81.6681 -74.6813 -16.5465 7.4635 3.5105 1.3776 -4.1822 2.8046 -16.5465 7.4635 3.5105 427.1675 381.9592 -144.7217 190.4353 168.0152 -71.1954 153.7095 124.4103 -50.5997 -19.3013 -2931.4131 -2043.0872 -730.3294 -1193.7739 517.3711 -1186.6002 304.3364 466.5577 313.6685 -990.6104 -666.7934 -456.9708 162.6449 186.3707 -379.0079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5;9/E:(5,6);/CRV:2.3,3.3,4.4,7.2,8.2;/rA:15nCC3HC3NN2N2B4H0HHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s8;/rC:1.5853,-.0952,-.0478;-.2953,-1.6199,.6751;.3488,-2.3757,1.0911;-1.6577,-1.5087,.5735;.1934,-.4932,.0995;-.7751,.2942,-.3436;-1.8767,-.3265,-.0533;-3.052,-2.1944,.8871;-3.2614,-.5647,.0249;-3.8897,-1.1812,.3279;1.6053,.8169,-.6392;2.0208,.0892,.9338;2.1356,-.8823,-.5614;-3.573,-2.2478,2.6311;-3.484,-3.6731,-.0838; 0.000000 2.526679 0.000000 2.833172 1.076598 0.000000 3.591823 1.370749 2.246281 0.000000 1.455154 1.356296 2.133293 2.163905 0.000000 2.410475 2.220743 3.232576 2.206879 1.324526 0.000000 3.469697 2.168959 3.234444 1.355860 2.082429 1.297310 0.000000 5.175492 2.823935 3.411750 1.585148 3.747967 3.590575 2.398962 0.000000 4.869895 3.214631 4.177275 1.940007 3.456338 2.656150 1.407206 1.855574 0.000000 5.594256 3.637651 4.469193 2.269148 4.146925 3.511160 2.219894 1.428616 0.930917 0.000000 1.087170 3.358238 3.842565 4.186445 2.062915 2.454984 3.711466 5.752266 5.102415 5.926426 0.000000 1.089583 2.890016 2.982611 4.026705 2.091508 3.080650 4.041920 5.563300 5.399484 6.075695 1.782208 0.000000 1.089196 2.825325 2.855488 4.008735 2.088175 3.147044 4.082399 5.543626 5.438060 6.097903 1.781769 1.786860 0.000000 6.198300 3.868325 4.215299 2.906664 4.865561 4.810320 3.711487 1.820951 3.118030 2.557885 6.848549 6.295480 6.681763 0.000000 6.204894 3.867728 4.213554 2.907230 4.865034 4.810918 3.712723 1.820923 3.118256 2.558019 6.809543 6.744845 6.292609 3.067606 0.000000 2.1370058 0.6070188 0.5443813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=1160653421. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.87D-14 2.08D-09 XBig12= 1.12D-01 7.72D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.87D-14 2.08D-09 XBig12= 1.38D-02 3.39D-02. 42 vectors produced by pass 2 Test12= 1.87D-14 2.08D-09 XBig12= 4.07D-04 4.04D-03. 42 vectors produced by pass 3 Test12= 1.87D-14 2.08D-09 XBig12= 4.50D-06 4.21D-04. 42 vectors produced by pass 4 Test12= 1.87D-14 2.08D-09 XBig12= 4.07D-08 3.92D-05. 42 vectors produced by pass 5 Test12= 1.87D-14 2.08D-09 XBig12= 3.08D-10 2.35D-06. 42 vectors produced by pass 6 Test12= 1.87D-14 2.08D-09 XBig12= 2.30D-12 1.85D-07. 24 vectors produced by pass 7 Test12= 1.87D-14 2.08D-09 XBig12= 1.39D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 318 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 110.375 7.581 109.728 -3.166 -9.514 96.057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 1 6 7 7 7 5 1 1 1 1 1 17 17 -0.000237321 -0.000124459 0.000063490 0.000453101 0.000110900 -0.000083879 0.000102945 0.000049344 -0.000025599 -0.001725967 0.002761619 -0.001544548 0.001276736 -0.000883220 0.000504985 -0.000250256 0.000298942 -0.000169147 0.001369995 -0.001486626 0.000821079 0.001575678 -0.017510305 0.009277461 -0.008423581 -0.001208440 0.000363623 0.001919270 0.007056419 -0.003609304 -0.000001334 0.000025776 -0.000012328 0.000081187 0.000027232 -0.000000579 0.000078899 0.000015428 -0.000009087 0.002283899 -0.002020155 -0.017042275 0.001496750 0.012887543 0.011466109 0.017510305 0.005065530 7 -1227.43066255 PT79658.700S Mon Mar 8 14:30:52 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 C C C N N N B Cl Cl 0.247520 0.170801 -0.201391 0.259130 -0.241575 0.265272 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0.04818 0.10416 0.06550 -0.03353 0.07663 0.02210 -0.12568 -0.02062 -0.05024 0.00592 -0.00412 -0.00560 -0.00171 0.00052 0.00271 0.00229 -0.02266 -0.00455 -0.00553 0.00612 0.00499 0.00269 -0.00063 0.00167 -0.00281 -0.00005 -0.01752 -0.00478 0.01710 -0.00411 0.00412 -0.00415 0.00032 0.00139 -0.00332 -0.00273 0.02301 0.00363 0.00868 -0.00382 -0.00092 -0.00232 -0.00107 0.00078 -0.00281 -0.00131 0.00746 -0.00035 -0.00565 -0.00106 -0.00054 0.00340 -0.00268 -0.00052 0.00075 0.00119 -0.00917 0.00149 -0.00870 -0.00010 -0.00025 0.00065 -0.00016 0.00003 0.00038 0.00115 -0.00064 0.00257 -0.00245 -0.00027 -0.00071 0.00187 -0.00045 0.00009 0.00115 0.00329 -0.00176 0.00738 -0.00712 0.00049 0.00144 -0.00385 0.00094 -0.00020 -0.00287 -0.00656 0.00290 -0.01509 0.01538 0.00131 0.00286 -0.00733 0.00177 -0.00030 -0.00254 -0.01432 0.01040 -0.03081 0.02621 -0.00471 -0.00778 0.01569 -0.00374 0.00115 -0.00221 0.03001 -0.03057 0.06002 -0.04108 0.01101 0.00291 0.00838 -0.00378 -0.00542 0.05804 0.01320 0.03518 0.05620 -0.10195 0.02961 -0.12964 0.06745 0.03206 -0.03400 0.18147 0.33139 -0.25435 1.81400 0.24948 -0.03165 0.04095 0.00434 -0.04191 -0.02198 0.01723 -0.03859 0.11652 0.00429 -0.13211 0.01603 0.01990 0.01437 0.03900 -0.01568 0.00812 0.09435 -0.05730 0.36238 -0.09265 -0.00509 -0.05683 -0.04425 -0.01992 0.01418 0.00822 0.04045 0.01764 0.39142 -0.07658 -0.13283 0.08995 -0.00130 -0.09842 -0.07525 0.00319 -0.00475 0.01599 -0.00064 0.01505 0.07244 0.09252 0.02498 0.06316 -0.02921 -0.01020 0.00190 -0.02277 0.00039 0.02460 -0.01225 -0.07031 -0.14497 -0.03011 0.06105 0.00021 -0.00052 0.00159 -0.00524 0.00835 0.05024 -0.03388 0.00045 0.03717 0.02850 -0.00120 0.00171 -0.00599 0.00001 -0.00589 -0.02733 -0.03479 -0.00958 -0.02386 0.01105 0.00395 -0.00062 0.00855 -0.00010 -0.00954 0.00467 0.02654 0.05479 0.01138 -0.02318 -0.00011 0.00022 -0.00052 0.00227 -0.00338 0.15106 -0.10367 0.00172 0.11311 0.08612 -0.00387 0.00658 -0.02054 0.00266 -0.01744 -0.08291 -0.10694 -0.02738 -0.07250 0.03356 0.01197 -0.00302 0.02857 -0.00061 -0.02912 0.01350 0.08060 0.16605 0.03449 -0.06942 0.00005 0.00055 -0.00294 0.00424 -0.00878 0.33493 -0.22109 0.00125 0.24661 0.19118 -0.00902 0.00924 -0.03823 -0.00754 -0.04504 -0.17886 -0.22434 -0.06963 -0.15832 0.07289 0.02901 -0.00101 0.05432 -0.00150 -0.07032 0.03297 0.17653 0.36308 0.07593 -0.15781 -0.00186 0.00199 0.00011 0.02540 -0.02902 0.22911 -0.15864 0.00268 0.17912 0.13094 0.01224 0.03534 -0.10249 0.05515 -0.02453 -0.11115 -0.15839 -0.04512 -0.10990 0.04367 0.08018 -0.03285 0.17067 0.05479 -0.06144 0.02595 0.13019 0.24970 0.06150 -0.11140 0.01943 0.00655 -0.03846 -0.03891 -0.01070 0.00142 0.00373 0.00227 0.00114 -0.00062 0.00106 -0.00159 0.01603 0.00286 -0.01102 0.00293 -0.00245 0.00395 0.00254 0.00057 -0.00063 -0.00092 0.01783 0.00160 0.00196 -0.00117 -0.00258 0.00721 -0.00172 -0.00119 0.00012 0.00031 -0.00560 -0.00203 0.00582 0.00745 0.00411 -0.00003 0.00036 -0.00099 0.00527 -0.00353 0.02745 0.00354 -0.00630 0.00614 -0.00406 -0.00009 -0.00092 0.00166 -0.00229 0.00051 0.01131 0.00591 0.01731 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88494 0.17653 0.23027 0.23288 0.74064 0.44750 0.54659 0.55238 0.49241 0.12684 0.32814 0.33983 0.11842 -0.00234 -0.00151 0.01431 0.00983 0.01226 0.00876 0.01515 0.01116 1.10438 0.88462 0.23919 0.20768 0.19416 0.75491 0.53169 0.48063 0.47914 0.49217 0.18800 0.16462 0.29673 -0.11953 -0.07599 0.04837 0.02772 0.00808 0.01429 0.01166 0.01755 0.02303 0.26779 0.47965 0.00963 -0.07562 0.00782 0.01057 0.00778 1.10446 0.88457 0.24601 0.20743 0.18243 0.76509 0.54640 0.49178 0.45996 0.45601 0.17365 0.18202 0.29521 0.37196 -0.15705 -0.00186 0.02159 0.00973 0.01218 0.01292 0.02405 0.01683 1.09541 0.89598 0.25330 0.25812 0.27537 0.87377 0.58907 0.59575 0.62772 0.59994 0.28907 0.32663 0.46596 -0.26658 -0.05894 -0.07620 -0.05181 0.00758 0.00943 0.00719 0.01416 0.01522 1.09592 0.89541 0.20833 0.28211 0.24391 0.93367 0.50509 0.63228 0.56150 0.81659 0.11081 0.31688 0.37575 0.06089 0.16965 0.06610 0.02128 0.00723 0.01407 0.00782 0.00935 0.02163 1.09564 0.89569 0.27322 0.24929 0.24292 0.89902 0.62376 0.57315 0.56319 0.72594 0.33636 0.29080 0.42893 -0.43132 0.22032 -0.04934 -0.02752 0.00680 0.00799 0.00669 0.01404 0.01215 1.13285 0.85511 0.15404 0.12549 0.13155 0.65245 0.38666 0.36602 0.38658 0.22654 0.17131 0.17793 0.10637 0.20939 0.14672 0.11169 0.08129 0.04557 0.03777 0.04646 0.02857 0.03609 0.18961 0.42558 0.02750 -0.03584 0.02854 0.01655 0.00606 0.25980 0.57300 0.11866 -0.06457 0.00849 0.00519 0.00218 0.26932 0.46785 0.01909 0.00471 0.00297 0.01142 0.00776 0.27044 0.47407 0.02395 -0.00756 0.00482 0.00534 0.01186 0.27042 0.47502 0.03172 -0.00487 0.00586 0.00901 0.00722 0.77752 1.18744 0.89419 1.08904 0.99178 1.03687 -0.07779 -0.06224 -0.09238 -0.04124 1.54200 1.54156 1.54732 0.42884 0.42967 0.41882 0.38219 0.38643 0.32959 1.03753 1.05331 0.85672 0.53720 0.54544 0.25773 0.00863 0.00415 0.00259 0.00037 0.00028 0.77752 1.18744 0.89419 1.08904 0.99181 1.03676 -0.07828 -0.06409 -0.05547 -0.07602 1.54184 1.54584 1.54321 0.42915 0.42163 0.42655 0.38379 0.34401 0.37040 1.04307 0.90877 0.99570 0.54404 0.33378 0.46253 0.00184 0.00116 0.00632 0.00392 0.00279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.389318 0.026906 0.292384 -0.305370 0.253838 -0.356271 0.042276 -0.616473 0.341998 0.097250 0.216877 0.217076 0.205613 -0.013558 -0.013229 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.397713 -0.393820 -0.382361 -0.374879 -0.363661 0.025148 0.034606 0.051274 0.056313 0.064162 2.207927 2.278493 2.238351 2.111361 1.858465 1.777590 0.155032 0.670900 0.179875 1.103327 1.224294531780D+03 7.4068 2.4813 -1.0443 7.8809 -79.2294 -81.5273 -74.2250 -17.6609 7.8611 3.6142 -0.9021 -3.2001 4.1022 -17.6609 7.8611 3.6142 444.7756 384.5493 -145.9029 191.5043 173.7534 -73.2291 153.2450 125.0824 -51.6121 -19.8535 -3021.5779 -2065.3277 -713.8695 -1226.6885 529.3827 -1198.4111 318.1114 470.9654 325.2796 -999.5322 -662.9564 -458.0846 168.9449 190.3210 -382.1325 0 -1227.4306625 9.76E-9 3.233E-6 -0.6707195,-2.3791905,3.04991,-13.1304286,5.84455,2.6870339 C01 [X(C3H6B1Cl2N3)] 2.9140755 0.9761998 -0.4108435 -0.000000538 0.000000697 -0.000001149 0.000000167 0.000001903 0.000002843 0.000000503 0.000003882 0.000006116 0.000000958 -0.000001164 0.000001099 -0.000000806 0.000000370 -0.000000823 -0.000000497 -0.000002066 -0.000005199 -0.000000840 -0.000004355 -0.000002956 0.000001089 0.000000098 -0.000005812 0.000002030 -0.000001228 -0.000004854 -0.000001860 -0.000005732 -0.000000927 -0.000000786 -0.000001568 -0.000004604 -0.000001631 0.000004854 -0.000001499 0.000000879 -0.000000566 0.000002164 -0.000002344 0.000005616 0.000006034 0.000003676 -0.000000741 0.000009566 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5;9/E:(5,6);/CRV:2.3,3.3,4.4,7.2,8.2;/rA:15nCC3HC3NN2N2B4H0HHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s8;/rC:1.5853,-.0952,-.0478;-.2953,-1.6199,.6751;.3488,-2.3757,1.0911;-1.6577,-1.5087,.5735;.1934,-.4932,.0995;-.7751,.2942,-.3436;-1.8767,-.3265,-.0533;-3.052,-2.1944,.8871;-3.2614,-.5647,.0249;-3.8897,-1.1812,.3279;1.6053,.8169,-.6392;2.0208,.0892,.9338;2.1356,-.8823,-.5614;-3.573,-2.2478,2.6311;-3.484,-3.6731,-.0838; Gaussian 16 GINC-IRENE3697 ZOUBRITL MeQHBCl2 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 0 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5;9/E:(5,6);/CRV:2.3,3.3,4.4,7.2,8.2;/rA:15nCC3HC3NN2N2B4H0HHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s8;/rC:1.5853,-.0952,-.0478;-.2953,-1.6199,.6751;.3488,-2.3757,1.0911;-1.6577,-1.5087,.5735;.1934,-.4932,.0995;-.7751,.2942,-.3436;-1.8767,-.3265,-.0533;-3.052,-2.1944,.8871;-3.2614,-.5647,.0249;-3.8897,-1.1812,.3279;1.6053,.8169,-.6392;2.0208,.0892,.9338;2.1356,-.8823,-.5614;-3.573,-2.2478,2.6311;-3.484,-3.6731,-.0838; MeQHBCl2 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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 10 14 15 10 1.4552 1.0872 1.0896 1.0892 1.0766 1.3707 1.3563 1.3559 1.5851 1.3245 1.2973 1.4286 1.821 1.8209 0.9309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 15 14 15 15 9 107.5907 109.7155 109.4717 109.9189 109.9077 110.1936 132.8634 122.1106 105.026 105.3997 145.5366 109.0637 127.9435 120.1917 111.8602 105.1668 112.5473 97.5539 116.9919 117.0301 103.1762 103.1852 114.7708 101.6169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 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 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 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 15 10 14 15 7 7 4 9 9 9 174.7151 -6.1376 -65.7292 113.4181 55.3106 -125.5421 -179.9577 -0.0443 -0.0164 179.897 -0.8156 179.9785 179.2351 0.0293 -0.0012 -179.9494 -179.8835 71.1149 -70.8593 0.0282 -108.9734 109.0524 -179.3053 -0.0299 0.0187 0.0145 120.098 -120.1124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15858 0.00023 0.00451 0.00545 0.01033 0.01620 0.03181 0.05216 0.05647 0.06018 0.06043 0.06048 0.06861 0.06995 0.08745 0.10244 0.12112 0.13526 0.14735 0.14983 0.17275 0.18088 0.18457 0.19885 0.21169 0.23272 0.27998 0.30190 0.34735 0.34966 0.35781 0.37236 0.38084 0.40731 0.45150 0.46075 0.56313 0.58853 0.78615 R15 A11 A12 A18 R12 1 -0.76838 -0.29501 0.25544 0.25327 0.25118 A22 A21 A24 A17 A16 Angle between quadratic step and forces= 80.77 degrees. 1 2 0.00003530 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.74984 2.05445 2.05901 2.05828 2.03448 2.59034 2.56303 2.56220 2.99550 2.50299 2.45156 2.69969 3.44110 3.44105 1.75918 1.87781 1.91490 1.91064 1.91845 1.91825 1.92324 2.31890 2.13123 1.83305 1.83957 2.54009 1.90352 2.23303 2.09774 1.95233 1.83551 1.96432 1.70264 2.04189 2.04256 1.80076 1.80092 2.00313 1.77355 3.04935 -0.10712 -1.14719 1.97952 0.96535 -2.19112 -3.14086 -0.00077 -0.00029 3.13980 -0.01424 3.14122 3.12824 0.00051 -0.00002 -3.14071 -3.13956 1.24119 -1.23673 0.00049 -1.90195 1.90332 -3.12947 -0.00052 0.00033 0.00025 2.09611 -2.09636 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00003 -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 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -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 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 2.74984 2.05445 2.05901 2.05828 2.03448 2.59034 2.56303 2.56220 2.99549 2.50299 2.45156 2.69969 3.44113 3.44102 1.75916 1.87781 1.91490 1.91064 1.91845 1.91825 1.92324 2.31891 2.13123 1.83305 1.83957 2.54009 1.90352 2.23304 2.09774 1.95233 1.83551 1.96432 1.70266 2.04189 2.04257 1.80075 1.80092 2.00313 1.77352 3.04927 -0.10721 -1.14727 1.97943 0.96527 -2.19121 -3.14086 -0.00076 -0.00029 3.13981 -0.01424 3.14122 3.12824 0.00051 -0.00002 -3.14072 -3.13959 1.24117 -1.23675 0.00048 -1.90195 1.90332 -3.12946 -0.00052 0.00033 0.00026 2.09611 -2.09637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000140 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.420813e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 10 14 15 10 1.4552 1.0872 1.0896 1.0892 1.0766 1.3707 1.3563 1.3559 1.5851 1.3245 1.2973 1.4286 1.821 1.8209 0.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 15 14 15 15 9 107.5907 109.7155 109.4717 109.9189 109.9077 110.1936 132.8634 122.1106 105.026 105.3997 145.5366 109.0637 127.9435 120.1917 111.8602 105.1668 112.5473 97.5539 116.9919 117.0301 103.1762 103.1852 114.7708 101.6169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 15 10 14 15 7 7 4 9 9 174.7151 -6.1376 -65.7292 113.4181 55.3106 -125.5421 -179.9577 -0.0443 -0.0164 179.897 -0.8156 179.9785 179.2351 0.0293 -0.0012 -179.9494 -179.8835 71.1149 -70.8593 0.0282 -108.9734 109.0524 -179.3053 -0.0299 0.0187 0.0145 120.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.526679 0.000000 2.833172 1.076598 0.000000 3.591823 1.370749 2.246281 0.000000 1.455154 1.356296 2.133293 2.163905 0.000000 2.410475 2.220743 3.232576 2.206879 1.324526 0.000000 3.469697 2.168959 3.234444 1.355860 2.082429 1.297310 0.000000 5.175492 2.823935 3.411750 1.585148 3.747967 3.590575 2.398962 0.000000 4.869895 3.214631 4.177275 1.940007 3.456338 2.656150 1.407206 1.855574 0.000000 5.594256 3.637651 4.469193 2.269148 4.146925 3.511160 2.219894 1.428616 0.930917 0.000000 1.087170 3.358238 3.842565 4.186445 2.062915 2.454984 3.711466 5.752266 5.102415 5.926426 0.000000 1.089583 2.890016 2.982611 4.026705 2.091508 3.080650 4.041920 5.563300 5.399484 6.075695 1.782208 0.000000 1.089196 2.825325 2.855488 4.008735 2.088175 3.147044 4.082399 5.543626 5.438060 6.097903 1.781769 1.786860 0.000000 6.198300 3.868325 4.215299 2.906664 4.865561 4.810320 3.711487 1.820951 3.118030 2.557885 6.848549 6.295480 6.681763 0.000000 6.204894 3.867728 4.213554 2.907230 4.865034 4.810918 3.712723 1.820923 3.118256 2.558019 6.809543 6.744845 6.292609 3.067606 0.000000 2.1370058 0.6070188 0.5443813 1 -1227.43066255 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=1160653421. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.87D-14 2.08D-09 XBig12= 4.55D+01 2.60D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.87D-14 2.08D-09 XBig12= 8.12D+00 5.31D-01. 45 vectors produced by pass 2 Test12= 1.87D-14 2.08D-09 XBig12= 1.45D-01 4.78D-02. 45 vectors produced by pass 3 Test12= 1.87D-14 2.08D-09 XBig12= 1.39D-03 5.41D-03. 45 vectors produced by pass 4 Test12= 1.87D-14 2.08D-09 XBig12= 1.28D-05 4.18D-04. 45 vectors produced by pass 5 Test12= 1.87D-14 2.08D-09 XBig12= 1.40D-07 4.19D-05. 44 vectors produced by pass 6 Test12= 1.87D-14 2.08D-09 XBig12= 1.24D-09 4.14D-06. 19 vectors produced by pass 7 Test12= 1.87D-14 2.08D-09 XBig12= 8.97D-12 2.90D-07. 3 vectors produced by pass 8 Test12= 1.87D-14 2.08D-09 XBig12= 6.77D-14 2.59D-08. 1 vectors produced by pass 9 Test12= 1.87D-14 2.08D-09 XBig12= 5.23D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 337 with 48 vectors. Isotropic polarizability for W= 0.000000 109.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.397713 -0.393820 -0.382361 -0.374879 -0.363661 0.025148 0.034606 0.051274 0.056313 0.064162 2.207927 2.278493 2.238350 2.111361 1.858466 1.777591 0.155032 0.670899 0.179875 1.103326 1.224294531420D+03 PT13407S Mon Mar 8 14:34:29 2021 -10.35747 -10.35288 -10.32741 -9.56914 -9.56912 -7.31594 -7.31593 -7.30979 -7.30977 -7.30925 -7.30923 -6.94610 -1.25551 -1.06217 -0.95706 -0.92977 -0.89936 -0.87585 -0.77487 -0.72974 -0.67539 -0.62243 -0.61476 -0.58538 -0.54025 -0.53817 -0.52442 -0.50606 -0.48638 -0.46459 -0.43543 -0.41117 -0.39771 -0.39382 -0.38236 -0.37488 -0.36366 0.02515 0.03461 0.05127 0.05631 0.06416 0.06953 0.07047 0.07942 0.08280 0.08793 0.09776 0.10920 0.11313 0.12558 0.13167 0.13534 0.14528 0.14859 0.15104 0.16284 0.16457 0.17803 0.18204 0.18562 0.18988 0.19341 0.19559 0.20824 0.21194 0.21303 0.21582 0.22180 0.22912 0.23475 0.23537 0.24444 0.24688 0.25107 0.27604 0.27745 0.28397 0.28846 0.29151 0.30621 0.30855 0.32755 0.32935 0.33390 0.33814 0.34923 0.35163 0.38540 0.39742 0.41801 0.43495 0.44918 0.45657 0.46966 0.48727 0.49728 0.50176 0.52794 0.55329 0.55408 0.56136 0.56509 0.59352 0.59996 0.60083 0.62431 0.64287 0.64848 0.65859 0.66787 0.67032 0.68901 0.69560 0.71898 0.74504 0.75348 0.75710 0.79488 0.81941 0.85522 0.86316 0.86734 0.89434 0.91068 0.91334 0.91544 0.93599 0.93870 0.96379 0.97567 0.98558 0.99862 1.00581 1.01953 1.03868 1.04961 1.07577 1.08626 1.08810 1.09414 1.12321 1.14752 1.16932 1.18708 1.21443 1.25343 1.26857 1.30268 1.32813 1.35524 1.40129 1.43713 1.45393 1.47563 1.49391 1.49593 1.52338 1.57450 1.58058 1.60829 1.62604 1.64836 1.65276 1.69382 1.70087 1.77343 1.78579 1.80124 1.82146 1.82525 1.88857 1.92877 1.95299 1.96113 2.00637 2.05254 2.10548 2.13411 2.15991 2.18522 2.21416 2.21661 2.29750 2.34251 2.35738 2.40359 2.40415 2.41026 2.42196 2.47337 2.49564 2.50552 2.52359 2.56521 2.58535 2.59222 2.62347 2.64996 2.66388 2.71116 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0.00106 -0.00159 0.01603 0.00286 -0.01102 0.00293 -0.00245 0.00395 0.00254 0.00057 -0.00063 -0.00092 0.01783 0.00160 0.00196 -0.00117 -0.00258 0.00721 -0.00172 -0.00119 0.00012 0.00031 -0.00560 -0.00203 0.00582 0.00745 0.00411 -0.00003 0.00036 -0.00099 0.00527 -0.00353 0.02745 0.00354 -0.00630 0.00614 -0.00406 -0.00009 -0.00092 0.00166 -0.00229 0.00051 0.01131 0.00591 0.01731 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88494 0.17653 0.23027 0.23288 0.74064 0.44750 0.54659 0.55238 0.49241 0.12684 0.32814 0.33983 0.11842 -0.00234 -0.00151 0.01431 0.00983 0.01226 0.00876 0.01515 0.01116 1.10438 0.88462 0.23919 0.20768 0.19416 0.75491 0.53169 0.48063 0.47914 0.49217 0.18800 0.16462 0.29673 -0.11953 -0.07599 0.04837 0.02772 0.00808 0.01429 0.01166 0.01755 0.02303 0.26779 0.47965 0.00963 -0.07562 0.00782 0.01057 0.00778 1.10446 0.88457 0.24601 0.20743 0.18243 0.76509 0.54640 0.49178 0.45996 0.45601 0.17365 0.18202 0.29521 0.37196 -0.15705 -0.00186 0.02159 0.00973 0.01218 0.01292 0.02405 0.01683 1.09541 0.89598 0.25330 0.25812 0.27537 0.87377 0.58907 0.59575 0.62772 0.59994 0.28907 0.32663 0.46596 -0.26658 -0.05894 -0.07620 -0.05181 0.00758 0.00943 0.00719 0.01416 0.01522 1.09592 0.89541 0.20833 0.28211 0.24391 0.93367 0.50509 0.63228 0.56150 0.81659 0.11081 0.31688 0.37575 0.06089 0.16965 0.06610 0.02128 0.00723 0.01407 0.00782 0.00935 0.02163 1.09564 0.89569 0.27322 0.24929 0.24292 0.89902 0.62376 0.57315 0.56319 0.72594 0.33636 0.29080 0.42893 -0.43132 0.22032 -0.04934 -0.02752 0.00680 0.00799 0.00669 0.01404 0.01215 1.13285 0.85511 0.15404 0.12549 0.13155 0.65245 0.38666 0.36602 0.38658 0.22654 0.17131 0.17793 0.10637 0.20939 0.14672 0.11169 0.08129 0.04557 0.03777 0.04646 0.02857 0.03609 0.18961 0.42558 0.02750 -0.03584 0.02854 0.01655 0.00606 0.25980 0.57300 0.11866 -0.06457 0.00849 0.00519 0.00218 0.26932 0.46785 0.01909 0.00471 0.00297 0.01142 0.00776 0.27044 0.47407 0.02395 -0.00756 0.00482 0.00534 0.01186 0.27042 0.47502 0.03172 -0.00487 0.00586 0.00901 0.00722 0.77752 1.18744 0.89419 1.08904 0.99178 1.03687 -0.07779 -0.06224 -0.09238 -0.04124 1.54200 1.54156 1.54732 0.42884 0.42967 0.41882 0.38219 0.38643 0.32959 1.03753 1.05331 0.85672 0.53720 0.54544 0.25773 0.00863 0.00415 0.00259 0.00037 0.00028 0.77752 1.18744 0.89419 1.08904 0.99181 1.03676 -0.07828 -0.06409 -0.05547 -0.07602 1.54184 1.54584 1.54321 0.42915 0.42163 0.42655 0.38379 0.34401 0.37040 1.04307 0.90877 0.99570 0.54404 0.33378 0.46253 0.00184 0.00116 0.00632 0.00392 0.00279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.389317 0.026907 0.292384 -0.305370 0.253838 -0.356271 0.042276 -0.616473 0.341998 0.097250 0.216877 0.217076 0.205613 -0.013558 -0.013229 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 C C C N N N B Cl Cl 0.250248 0.319291 -0.305370 0.253838 -0.356271 0.384274 -0.519223 -0.013558 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