Gaussian 16 GINC-IRENE3239 ZOUBRITL MeQHBMe2 TS1 ES64L-G16RevC.01 2-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=300 112.8846 0 1 AuxInfo=1/0/N:12,16,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHCHHHCHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s8;s12;s12;s12;s8;s16;s16;s16;s1;s1;/rC:1.6078,-.0743,-.0605;-.2581,-1.6151,.6732;.4032,-2.3596,1.0828;-1.6255,-1.5259,.5843;.2204,-.4807,.0934;-.7521,.2981,-.3439;-1.8463,-.3394,-.0437;-3.0451,-2.1943,.888;-3.1705,-.5754,.0363;-3.8484,-1.209,.3467;1.6203,.8451,-.6408;-3.5314,-2.2183,2.4646;-4.5235,-2.6145,2.5258;-2.866,-2.8333,3.0337;-3.5202,-1.2227,2.8565;-3.4517,-3.5146,-.0141;-2.8071,-4.3308,.2375;-4.4667,-3.7862,.1885;-3.3451,-3.2832,-1.0533;2.044,.0972,.9014;2.1496,-.8381,-.5782; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBMe2_TS1.log nprocshared=64 mem=30GB chk=MeQHBMe2_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 MeQHBMe2 TS1 Add virtual bond connecting atoms H10 and H9 Dist= 1.85D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 16 16 16 5 11 20 21 3 4 5 7 8 6 7 10 12 16 10 13 14 15 17 18 19 1.4538 1.0873 1.07 1.07 1.0767 1.3732 1.3609 1.3605 1.5982 1.3205 1.3015 1.3817 1.65 1.65 0.9785 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 20 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 13 13 14 8 8 8 17 17 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 12 12 12 12 12 12 16 16 16 16 16 16 11 20 21 20 21 21 4 5 5 7 8 8 2 6 6 7 6 10 12 16 12 16 16 9 13 14 15 14 15 15 17 18 19 18 19 19 107.6891 109.7978 109.5649 109.85 109.8455 110.0569 132.9296 121.5028 105.5676 104.3693 147.6768 107.9538 127.8528 120.1927 111.9502 104.7079 113.405 98.2657 116.7101 116.718 102.3203 102.3075 115.984 100.5545 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 20 20 21 21 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 16 4 4 4 10 10 10 16 16 16 4 4 4 10 10 10 12 12 12 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 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 16 10 12 16 7 7 4 9 9 9 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 175.4164 -5.3998 -65.0055 114.1783 55.9763 -124.8399 -179.9619 -0.1025 -0.0251 179.8343 -0.7782 179.9824 179.276 0.0367 0.0068 -179.9141 -179.8672 71.804 -71.5507 -0.0103 -108.3392 108.3061 -179.3372 -0.032 0.015 0.0456 119.8229 -119.7364 175.3648 -64.6352 55.3648 69.4251 -170.5749 -50.5749 -41.0113 78.9887 -161.0113 67.5682 -172.4317 -52.4318 173.5034 -66.4966 53.5034 -76.0527 43.9473 163.9473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.13672 0.00015 0.00131 0.00200 0.00325 0.00480 0.00986 0.01600 0.02001 0.02679 0.03964 0.03989 0.04036 0.04091 0.04496 0.05004 0.05487 0.06053 0.06094 0.06356 0.07303 0.08239 0.10276 0.10348 0.10742 0.10832 0.11615 0.11841 0.13560 0.13692 0.14793 0.14998 0.16207 0.18136 0.18940 0.19896 0.20569 0.21652 0.27643 0.29612 0.35692 0.36944 0.37934 0.38413 0.38426 0.38520 0.38555 0.38595 0.38712 0.38926 0.39318 0.39879 0.44467 0.45508 0.52935 0.57894 0.71648 2.534488036e-09 -2.41166805e-08 Linear search 1 2 0.00020728 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.74779 2.05469 2.05955 2.05884 2.03502 2.59699 2.57232 2.56482 3.05470 2.49382 2.46156 2.68651 3.03609 3.03601 1.91112 2.07028 2.07579 2.07022 2.07578 2.07028 2.07022 1.88002 1.91598 1.91175 1.91743 1.91734 1.92088 2.31871 2.11894 1.84553 1.81583 2.57103 1.89632 2.23222 2.09747 1.95341 1.82311 1.98689 1.65581 2.01886 2.01811 1.83016 1.82963 2.04017 1.81634 1.95181 1.91179 1.98232 1.86220 1.88231 1.86775 1.91190 1.95195 1.98212 1.86232 1.86769 1.88221 3.05847 -0.09749 -1.13737 1.98986 0.97365 -2.18231 -3.14087 -0.00239 -0.00050 3.13797 -0.01377 3.14121 3.12888 0.00067 0.00019 -3.13962 -3.13965 1.24009 -1.23701 -0.00125 -1.90470 1.90139 -3.12992 -0.00055 0.00021 0.00190 2.06476 -2.06004 2.91486 -1.30761 0.77946 1.11712 -3.10536 -1.01829 -0.89983 1.16088 -3.03524 1.30641 -2.91576 -0.78052 3.10358 -1.11859 1.01664 -1.16237 0.89865 3.03388 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00021 0.00003 0.00014 0.00002 -0.00005 -0.00009 -0.00005 -0.00009 -0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 0.00010 0.00001 0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00008 -0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00051 -0.00057 -0.00049 -0.00055 -0.00050 -0.00056 0.00001 -0.00002 -0.00001 -0.00004 -0.00006 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00015 0.00006 0.00015 0.00011 0.00002 0.00011 0.00004 -0.00000 -0.00000 -0.00014 -0.00018 -0.00009 -0.00032 -0.00030 -0.00025 -0.00034 -0.00032 -0.00026 -0.00044 -0.00042 -0.00037 -0.00024 -0.00019 -0.00027 -0.00026 -0.00021 -0.00029 -0.00011 -0.00006 -0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00021 0.00003 0.00014 0.00002 -0.00005 -0.00009 -0.00005 -0.00009 -0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 0.00010 0.00001 0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00008 -0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00051 -0.00057 -0.00049 -0.00055 -0.00050 -0.00056 0.00001 -0.00002 -0.00001 -0.00004 -0.00006 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00015 0.00006 0.00015 0.00011 0.00002 0.00011 0.00004 -0.00000 -0.00000 -0.00014 -0.00018 -0.00009 -0.00032 -0.00030 -0.00025 -0.00034 -0.00032 -0.00026 -0.00044 -0.00042 -0.00037 -0.00024 -0.00019 -0.00027 -0.00026 -0.00021 -0.00029 -0.00011 -0.00006 -0.00014 2.74780 2.05469 2.05953 2.05882 2.03502 2.59699 2.57232 2.56481 3.05474 2.49382 2.46157 2.68630 3.03611 3.03615 1.91115 2.07023 2.07570 2.07017 2.07569 2.07023 2.07017 1.88002 1.91599 1.91173 1.91744 1.91734 1.92088 2.31871 2.11894 1.84554 1.81583 2.57105 1.89631 2.23222 2.09748 1.95341 1.82310 1.98690 1.65580 2.01879 2.01807 1.83026 1.82964 2.04020 1.81640 1.95179 1.91182 1.98230 1.86221 1.88228 1.86779 1.91197 1.95193 1.98207 1.86233 1.86770 1.88218 3.05796 -0.09805 -1.13786 1.98931 0.97315 -2.18287 -3.14086 -0.00242 -0.00051 3.13793 -0.01383 3.14121 3.12883 0.00068 0.00020 -3.13960 -3.13950 1.24014 -1.23686 -0.00114 -1.90468 1.90151 -3.12987 -0.00055 0.00020 0.00176 2.06457 -2.06013 2.91455 -1.30791 0.77921 1.11678 -3.10568 -1.01856 -0.90027 1.16046 -3.03560 1.30617 -2.91594 -0.78080 3.10332 -1.11880 1.01635 -1.16247 0.89859 3.03374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.000860 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.079110e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 16 16 16 5 11 20 21 3 4 5 7 8 6 7 10 12 16 10 13 14 15 17 18 19 1.4541 1.0873 1.0899 1.0895 1.0769 1.3743 1.3612 1.3572 1.6165 1.3197 1.3026 1.4216 1.6066 1.6066 1.0113 1.0955 1.0985 1.0955 1.0985 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 20 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 13 13 14 8 8 8 17 17 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 12 12 12 12 12 12 16 16 16 16 16 16 11 20 21 20 21 21 4 5 5 7 8 8 2 6 6 7 6 10 12 16 12 16 16 9 13 14 15 14 15 15 17 18 19 18 19 19 107.7172 109.7777 109.5354 109.8606 109.8554 110.0584 132.8524 121.4063 105.7413 104.0395 147.3094 108.6509 127.897 120.1764 111.9222 104.4564 113.8406 94.8707 115.6719 115.6291 104.8607 104.8299 116.893 104.0686 111.8302 109.5374 113.5786 106.6965 107.8485 107.0141 109.5437 111.8383 113.5669 106.7032 107.0108 107.8429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 11 11 20 20 21 21 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 16 4 4 4 10 10 10 16 16 16 4 4 4 10 10 10 12 12 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 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 16 10 12 16 7 7 4 9 9 9 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 175.2377 -5.5856 -65.1663 114.0104 55.786 -125.0374 -179.9584 -0.1371 -0.0286 179.7927 -0.7889 179.9783 179.2714 0.0386 0.0112 -179.887 -179.8888 71.0518 -70.8753 -0.0717 -109.1312 108.9417 -179.331 -0.0313 0.0118 0.1088 118.302 -118.0315 167.0094 -74.9205 44.6596 64.006 -177.9239 -58.3438 -51.5564 66.5137 -173.9062 74.852 -167.0605 -44.7207 177.8219 -64.0906 58.2492 -66.5987 51.4889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 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0.00846 -0.06080 -0.00526 -0.00013 0.01385 0.04631 -0.00522 -0.00721 -0.01085 -0.03039 -0.24824 -0.07709 0.24063 0.00820 0.14136 0.03267 -0.01160 -0.00253 -0.00532 -0.01529 -1.62789 -0.86169 1.36667 0.49161 -1.54361 -0.00301 -0.00042 0.00014 -0.00038 0.00113 -0.00158 -0.00400 0.00129 0.00292 -0.00089 0.00366 -0.00135 0.00114 -0.00069 -0.00019 0.00694 0.00254 -0.00299 -0.00073 0.00268 -0.00021 0.00023 0.00010 -0.00088 0.00018 0.00410 0.00106 -0.00258 -0.00038 0.00042 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 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10428 0.88488 0.17942 0.23127 0.23569 0.73993 0.45217 0.54646 0.55389 0.47778 0.13020 0.32609 0.33499 0.11209 -0.00385 0.00115 0.01538 0.00974 0.01297 0.00876 0.01489 0.01147 1.10437 0.88464 0.23963 0.20549 0.19667 0.75149 0.53061 0.47698 0.48366 0.49477 0.19549 0.17604 0.31772 0.08930 -0.01858 0.02995 0.02231 0.00786 0.01390 0.01142 0.01712 0.02334 0.26892 0.48249 0.01944 -0.06137 0.00790 0.01026 0.00794 1.10457 0.88445 0.24883 0.20492 0.17345 0.77164 0.55154 0.48584 0.43841 0.49183 0.16909 0.18156 0.28337 0.15692 -0.10636 0.03930 0.02915 0.00984 0.01329 0.01341 0.02540 0.01542 1.09540 0.89598 0.25218 0.25888 0.27650 0.87223 0.58656 0.59704 0.62934 0.60071 0.28633 0.32860 0.46822 -0.29962 -0.07120 -0.07786 -0.05587 0.00779 0.00938 0.00729 0.01433 0.01513 1.09591 0.89541 0.20865 0.28213 0.24467 0.93131 0.50553 0.63169 0.56197 0.81799 0.11117 0.32057 0.38127 0.18188 0.18022 0.06760 0.02099 0.00716 0.01423 0.00773 0.00922 0.02159 1.09563 0.89570 0.27178 0.24966 0.24567 0.89828 0.62105 0.57395 0.56812 0.72001 0.32896 0.29676 0.44045 -0.50940 0.22354 -0.06234 -0.03741 0.00666 0.00780 0.00649 0.01366 0.01258 1.13238 0.85497 0.14152 0.14109 0.17429 0.61933 0.33696 0.35127 0.41083 0.26058 0.09260 0.12688 0.14731 0.13898 0.04378 -0.03114 0.02286 0.02883 0.02129 0.02980 0.01973 0.02667 0.18739 0.42800 0.01218 -0.00033 0.03203 0.01727 0.00667 0.25917 0.58312 0.18016 0.00877 0.00807 0.00510 0.00278 0.26962 0.46937 0.02296 0.00725 0.00300 0.01146 0.00766 1.10419 0.88492 0.21615 0.21535 0.22341 0.72331 0.50294 0.49926 0.53039 0.49910 0.34235 0.33608 0.37376 0.06338 0.00629 0.00316 -0.03855 0.00533 0.00467 0.00757 0.00810 0.00606 0.27724 0.48356 0.07717 0.00717 0.01157 0.00638 0.00687 0.27598 0.48717 0.07134 -0.01321 0.00833 0.00783 0.00915 0.27732 0.48621 0.07413 -0.00282 0.00555 0.01150 0.00801 1.10419 0.88492 0.21598 0.22032 0.21856 0.72336 0.50208 0.51951 0.51090 0.49930 0.34121 0.36113 0.34952 0.06010 0.00775 -0.02406 -0.01107 0.01224 0.00177 0.00366 0.00582 0.00826 0.27594 0.48721 0.07127 -0.01345 0.00811 0.01067 0.00653 0.27719 0.48374 0.07651 0.00588 0.01184 0.00687 0.00613 0.27739 0.48621 0.07550 -0.00338 0.00556 0.00695 0.01253 0.27688 0.47352 0.02238 -0.00875 0.00508 0.00565 0.01191 0.27675 0.47435 0.02951 -0.00596 0.00602 0.00908 0.00760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H C H H H C H H H H H -0.379652 -0.254185 0.264420 -0.185874 0.302658 -0.498903 0.132402 -0.090815 0.316780 -0.047173 0.208681 -0.517216 0.130052 0.153413 0.140101 -0.515474 0.153717 0.131844 0.139238 0.213334 0.202652 -0.00000 5.9724 0.7885 -0.2075 6.0278 -63.0601 -63.8553 -61.3510 -9.9691 4.1934 1.0706 -0.3046 -1.0998 1.4045 -9.9691 4.1934 1.0706 304.0562 263.3306 -102.3897 125.1808 111.8045 -45.2288 107.0860 87.7354 -27.2795 -9.2263 -2104.3304 -1380.3109 -497.6710 -761.5434 322.6916 -775.6047 180.5574 324.2218 228.8683 -659.9887 -469.6636 -303.5702 94.9206 99.9520 -254.6096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.8846 AuxInfo=1/0/N:12,16,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHCHHHCHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s8;s12;s12;s12;s8;s16;s16;s16;s1;s1;/rC:1.5909,-.0665,-.0644;-.2789,-1.6041,.6692;.3818,-2.348,1.0812;-1.6475,-1.5165,.5792;.2027,-.4714,.0879;-.7676,.3072,-.3524;-1.8609,-.3332,-.0503;-3.078,-2.2018,.8908;-3.1491,-.4914,-.0107;-3.8431,-1.1513,.3143;1.606,.85,-.6493;-3.5146,-2.2292,2.4367;-4.5715,-2.4914,2.5569;-2.9365,-2.9972,2.9681;-3.3426,-1.2809,2.9575;-3.4331,-3.4991,.0122;-2.8481,-4.357,.3706;-4.4887,-3.7772,.1044;-3.2089,-3.3811,-1.0536;2.0325,.1126,.9158;2.1431,-.8475,-.586; 0.000000 2.529578 0.000000 2.824814 1.076888 0.000000 3.606049 1.374266 2.249740 0.000000 1.454070 1.361213 2.130805 2.180942 0.000000 2.405196 2.221656 3.229026 2.228916 1.319671 0.000000 3.462119 2.153063 3.220202 1.357243 2.072820 1.302603 0.000000 5.222054 2.870678 3.468107 1.616479 3.794888 3.630196 2.420407 0.000000 4.759244 3.152436 4.135946 1.911416 3.353219 2.534960 1.298418 1.934637 0.000000 5.554126 3.610277 4.457569 2.241498 4.108725 3.468521 2.175156 1.421641 1.011324 0.000000 1.087294 3.363617 3.836687 4.206440 2.063682 2.452848 3.711867 5.798622 4.981707 5.884383 0.000000 6.082666 3.739553 4.127193 2.728455 4.735465 4.664617 3.537598 1.606628 3.023700 2.402894 6.724942 0.000000 7.122248 4.772495 5.170466 3.662209 5.741851 5.546727 4.336195 2.256216 3.551818 2.712067 7.720463 1.095545 0.000000 6.187305 3.779996 3.872107 3.092122 4.952754 5.162343 4.167140 2.228960 3.898384 3.357362 6.965688 1.098463 1.760207 0.000000 5.911513 3.837555 4.304727 2.930096 4.632353 4.484250 3.484316 2.278048 3.077430 2.693241 6.483667 1.095515 1.770901 1.763806 0.000000 6.085175 3.737850 4.125730 2.727777 4.731975 4.661116 3.535351 1.606586 3.021141 2.402364 6.689121 2.738146 2.964257 3.039093 3.688309 0.000000 6.188900 3.777333 3.869585 3.090867 4.948229 5.158108 4.164451 2.228999 3.895944 3.356973 6.927586 3.039840 3.351191 2.933278 4.049611 1.098454 0.000000 7.124613 4.771160 5.169076 3.661867 5.739174 5.544225 4.334843 2.256279 3.550287 2.712249 7.689254 2.963922 2.770344 3.349447 3.960509 1.095543 1.760275 0.000000 5.916393 3.835477 4.303316 2.929349 4.626940 4.478339 3.480456 2.277862 3.072714 2.691708 6.422526 3.688162 3.960285 4.049214 4.529682 1.095512 1.763758 1.770833 0.000000 1.089867 2.889703 2.967543 4.038441 2.091552 3.080042 4.036161 5.610104 5.298237 6.039982 1.781906 6.210250 7.286047 6.210769 5.916238 6.613114 6.640360 7.636437 6.599755 0.000000 1.089492 2.830927 2.851850 4.021595 2.088250 3.140028 4.072268 5.592310 5.335191 6.061094 1.781542 6.561634 7.593788 6.561642 6.544990 6.203433 6.176039 7.282917 5.939850 1.785863 0.000000 3.7438081 0.8547530 0.8479710 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1675226181. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.28D-14 1.52D-09 XBig12= 1.09D-01 6.51D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.28D-14 1.52D-09 XBig12= 1.38D-02 3.20D-02. 60 vectors produced by pass 2 Test12= 1.28D-14 1.52D-09 XBig12= 3.75D-04 3.76D-03. 60 vectors produced by pass 3 Test12= 1.28D-14 1.52D-09 XBig12= 3.95D-06 2.55D-04. 60 vectors produced by pass 4 Test12= 1.28D-14 1.52D-09 XBig12= 3.93D-08 2.95D-05. 60 vectors produced by pass 5 Test12= 1.28D-14 1.52D-09 XBig12= 2.90D-10 2.33D-06. 57 vectors produced by pass 6 Test12= 1.28D-14 1.52D-09 XBig12= 1.68D-12 1.28D-07. 17 vectors produced by pass 7 Test12= 1.28D-14 1.52D-09 XBig12= 8.56D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 434 with 66 vectors. 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-0.00002 -0.00295 -0.00208 0.00863 -0.06621 0.02374 0.09805 -0.03402 -0.05206 -0.01270 0.01519 0.00967 0.01407 0.02978 -0.03437 0.01419 0.05406 -0.03138 -0.03987 -0.00492 -0.15324 -0.27066 -0.26284 -0.25480 -0.04660 -0.00766 0.02380 0.00994 -0.01412 0.14626 -0.76234 -1.55130 -0.69349 -1.93932 0.00077 0.00426 -0.00171 -0.00019 0.00167 0.00037 -0.00120 -0.00157 -0.00206 -0.00174 0.00216 0.00312 -0.00618 -0.00656 0.00574 -0.00041 -0.00128 -0.00265 -0.00193 -0.00252 -0.00221 0.00262 0.00229 -0.00233 -0.00004 -0.00157 0.00337 0.00410 0.00458 0.00747 -0.06320 -0.00000 -0.01151 -0.00718 0.01409 -0.02605 0.00240 0.00020 -0.00169 -0.01378 -0.10286 -0.00022 -0.01739 -0.01335 0.02868 -0.06913 0.00391 -0.00642 -0.00363 -0.01783 -0.05224 -0.00621 -0.00027 -0.00917 0.02970 -0.11988 -0.23225 0.25330 0.04570 -0.09465 -0.03382 -0.01135 -0.00294 -0.00270 0.01191 -0.84010 -1.55093 1.29119 0.20145 1.79044 0.00282 -0.00066 0.00013 -0.00073 -0.00103 -0.00432 -0.00063 0.00085 0.00206 0.00086 -0.00081 -0.00091 -0.00031 0.00035 -0.00003 -0.00057 -0.00076 0.00118 0.00032 -0.00064 0.00399 0.00058 0.00118 0.00088 -0.00032 -0.00319 -0.00840 0.00432 0.00022 0.00363 0.05689 -0.00045 0.01051 -0.00921 -0.01257 0.02336 -0.00014 0.00032 -0.00284 0.01255 0.09175 -0.00084 0.01476 -0.01678 -0.02643 0.06396 -0.00619 -0.00599 0.00002 0.00977 0.04625 -0.00412 -0.00257 -0.01179 -0.03142 0.04121 -0.24204 0.24534 0.01337 0.14609 0.03204 -0.00895 0.00036 -0.00449 -0.01612 0.50597 -1.68915 1.32233 0.50055 -1.55677 -0.00296 -0.00062 -0.00006 -0.00052 0.00117 0.00380 -0.00227 0.00131 0.00298 -0.00099 0.00370 -0.00107 0.00123 -0.00081 -0.00011 -0.00132 0.00729 -0.00318 -0.00082 0.00303 -0.00022 0.00048 0.00007 -0.00074 0.00021 -0.00041 0.00432 -0.00274 -0.00034 0.00055 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 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17798 0.22963 0.23215 0.74041 0.45014 0.54497 0.55056 0.48945 0.13051 0.32866 0.33997 0.11573 -0.00290 0.00100 0.01546 0.00970 0.01268 0.00878 0.01500 0.01136 1.10437 0.88464 0.23964 0.20524 0.19664 0.75172 0.53064 0.47681 0.48379 0.49380 0.19436 0.17550 0.31665 0.05546 -0.04116 0.02505 0.02104 0.00784 0.01384 0.01140 0.01698 0.02340 0.26886 0.48241 0.01863 -0.06455 0.00787 0.01025 0.00794 1.10459 0.88447 0.24867 0.20447 0.17190 0.77327 0.55207 0.48389 0.43440 0.49958 0.17727 0.18028 0.27807 0.27269 -0.16548 0.03619 0.03605 0.00996 0.01306 0.01360 0.02572 0.01486 1.09540 0.89598 0.25221 0.25898 0.27599 0.87263 0.58669 0.59726 0.62847 0.60021 0.28564 0.32842 0.46682 -0.28923 -0.07006 -0.07956 -0.05817 0.00786 0.00943 0.00729 0.01433 0.01517 1.09591 0.89542 0.20799 0.28217 0.24544 0.93076 0.50444 0.63187 0.56344 0.81893 0.10889 0.31791 0.38007 0.18728 0.17911 0.06554 0.02300 0.00718 0.01423 0.00777 0.00909 0.02153 1.09560 0.89572 0.26948 0.25134 0.24885 0.89640 0.61792 0.57731 0.57486 0.70754 0.31470 0.30191 0.44454 -0.53239 0.24316 -0.06748 -0.03909 0.00672 0.00767 0.00648 0.01403 0.01247 1.13235 0.85491 0.13567 0.14488 0.18174 0.62002 0.32940 0.35339 0.41193 0.23522 0.08887 0.11555 0.12916 0.15447 0.04416 -0.03023 0.01375 0.03033 0.02068 0.03128 0.02133 0.02569 0.18791 0.42833 -0.00434 0.00005 0.03522 0.01605 0.00661 0.25592 0.59303 0.23153 0.02040 0.00691 0.00465 0.00240 0.26957 0.46855 0.02157 0.00610 0.00300 0.01143 0.00769 1.10426 0.88498 0.21048 0.20854 0.22602 0.72630 0.49762 0.49261 0.53454 0.50997 0.34951 0.34748 0.36672 0.06134 0.01843 0.00695 -0.04214 0.00515 0.00422 0.00995 0.00830 0.00519 0.26965 0.48635 0.07907 0.00068 0.01193 0.00549 0.00630 0.26794 0.49020 0.07710 -0.02013 0.00715 0.00865 0.00817 0.27030 0.48767 0.08227 -0.00255 0.00532 0.01051 0.00793 1.10427 0.88498 0.21005 0.22051 0.21449 0.72631 0.49655 0.52173 0.50648 0.51006 0.34949 0.36428 0.34984 0.06071 0.01952 -0.02602 -0.01038 0.01234 0.00232 0.00400 0.00653 0.00762 0.26795 0.49022 0.07707 -0.02030 0.00716 0.01052 0.00628 0.26966 0.48632 0.07918 0.00084 0.01189 0.00645 0.00538 0.27029 0.48767 0.08220 -0.00298 0.00542 0.00611 0.01224 0.27070 0.47511 0.02700 -0.00768 0.00486 0.00531 0.01179 0.27068 0.47585 0.03413 -0.00520 0.00584 0.00893 0.00725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H C H H H C H H H H H -0.390517 -0.187653 0.268574 -0.249595 0.298227 -0.497953 0.152267 -0.044539 0.330180 -0.114849 0.212095 -0.536437 0.140518 0.160939 0.138546 -0.535657 0.161111 0.140275 0.139052 0.212901 0.202516 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.402350 -0.384055 -0.380055 -0.357215 -0.339421 0.033424 0.035097 0.050474 0.060358 0.063943 1.597681 1.468110 1.286987 1.367015 1.383793 1.708930 0.144029 0.133420 0.144206 0.234555 3.851219407275D+02 6.2927 0.9120 -0.2564 6.3636 -65.1494 -63.8291 -61.0797 -10.2811 4.2326 1.1833 -1.7967 -0.4764 2.2730 -10.2811 4.2326 1.1833 315.8812 262.5649 -100.9936 124.9937 113.4712 -45.3578 106.3814 87.2154 -28.0855 -9.2785 -2155.4977 -1383.8694 -492.2141 -772.2693 324.0140 -772.6752 186.8344 318.6721 230.3659 -659.3216 -464.3154 -303.4776 96.4851 103.1438 -252.4232 0 -386.7602717 6.985E-9 1.2E-5 -1.3357673,-0.3541644,1.6899317,-7.6437584,3.1468647,0.8797854 C01 [X(C5H12B1N3)] 2.4757294 0.358812 -0.1008925 0.000007771 -0.000003198 0.000004864 0.000000250 0.000000758 -0.000000284 0.000000332 0.000000659 -0.000000049 -0.000001567 0.000004756 0.000000683 0.000000796 0.000000534 0.000000027 0.000000094 -0.000000797 0.000000705 0.000007286 0.000006338 -0.000002435 -0.000019911 0.000021739 0.000002699 -0.000010273 -0.000009811 0.000005542 0.000014177 -0.000002920 -0.000001807 -0.000000889 0.000001014 0.000000059 0.000013264 -0.000014400 0.000032991 0.000018234 0.000005736 -0.000001628 -0.000019447 0.000022584 -0.000015312 -0.000005460 -0.000016900 -0.000009136 0.000007689 -0.000044721 -0.000013777 -0.000017590 0.000021491 -0.000013889 0.000019254 0.000003511 -0.000003319 -0.000005525 -0.000002720 0.000018297 -0.000004349 -0.000000652 -0.000008673 -0.000004135 0.000006999 0.000004440 112.8846 AuxInfo=1/0/N:12,16,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHCHHHCHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s8;s12;s12;s12;s8;s16;s16;s16;s1;s1;/rC:1.5909,-.0665,-.0644;-.2789,-1.6041,.6692;.3818,-2.348,1.0812;-1.6475,-1.5165,.5792;.2027,-.4714,.0879;-.7676,.3072,-.3524;-1.8609,-.3332,-.0503;-3.078,-2.2018,.8908;-3.1491,-.4914,-.0107;-3.8431,-1.1513,.3143;1.606,.85,-.6493;-3.5146,-2.2292,2.4367;-4.5715,-2.4914,2.5569;-2.9365,-2.9972,2.9681;-3.3426,-1.2809,2.9575;-3.4331,-3.4991,.0122;-2.8481,-4.357,.3706;-4.4887,-3.7772,.1044;-3.2089,-3.3811,-1.0536;2.0325,.1126,.9158;2.1431,-.8475,-.586; Gaussian 16 GINC-IRENE3239 ZOUBRITL MeQHBMe2 TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.8846 AuxInfo=1/0/N:12,16,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHCHHHCHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s8;s12;s12;s12;s8;s16;s16;s16;s1;s1;/rC:1.5909,-.0665,-.0644;-.2789,-1.6041,.6692;.3818,-2.348,1.0812;-1.6475,-1.5165,.5792;.2027,-.4714,.0879;-.7676,.3072,-.3524;-1.8609,-.3332,-.0503;-3.078,-2.2018,.8908;-3.1491,-.4914,-.0107;-3.8431,-1.1513,.3143;1.606,.85,-.6493;-3.5146,-2.2292,2.4367;-4.5715,-2.4914,2.5569;-2.9365,-2.9972,2.9681;-3.3426,-1.2809,2.9575;-3.4331,-3.4991,.0122;-2.8481,-4.357,.3706;-4.4887,-3.7772,.1044;-3.2089,-3.3811,-1.0536;2.0325,.1126,.9158;2.1431,-.8475,-.586; MeQHBMe2 TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 16 16 16 5 11 20 21 3 4 5 7 8 6 7 10 12 16 10 13 14 15 17 18 19 1.4541 1.0873 1.0899 1.0895 1.0769 1.3743 1.3612 1.3572 1.6165 1.3197 1.3026 1.4216 1.6066 1.6066 1.0113 1.0955 1.0985 1.0955 1.0985 1.0955 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 20 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 13 13 14 8 8 8 17 17 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 12 12 12 12 12 12 16 16 16 16 16 16 11 20 21 20 21 21 4 5 5 7 8 8 2 6 6 7 6 10 12 16 12 16 16 9 13 14 15 14 15 15 17 18 19 18 19 19 107.7172 109.7777 109.5354 109.8606 109.8554 110.0584 132.8524 121.4063 105.7413 104.0395 147.3094 108.6509 127.897 120.1764 111.9222 104.4564 113.8406 94.8707 115.6719 115.6291 104.8607 104.8299 116.893 104.0686 111.8302 109.5374 113.5786 106.6965 107.8485 107.0141 109.5437 111.8383 113.5669 106.7032 107.0108 107.8429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 20 20 21 21 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 16 4 4 4 10 10 10 16 16 16 4 4 4 10 10 10 12 12 12 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 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 16 10 12 16 7 7 4 9 9 9 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 175.2377 -5.5856 -65.1663 114.0104 55.786 -125.0374 -179.9584 -0.1371 -0.0286 179.7927 -0.7889 179.9783 179.2714 0.0386 0.0112 -179.887 -179.8888 71.0518 -70.8753 -0.0717 -109.1312 108.9417 -179.331 -0.0313 0.0118 0.1088 118.302 -118.0315 167.0094 -74.9205 44.6596 64.006 -177.9239 -58.3438 -51.5564 66.5137 -173.9062 74.852 -167.0605 -44.7207 177.8219 -64.0906 58.2492 -66.5987 51.4889 173.8287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.13584 0.00021 0.00151 0.00188 0.00423 0.00480 0.01004 0.01590 0.02105 0.02722 0.03756 0.03766 0.03909 0.03965 0.04194 0.04985 0.05534 0.06022 0.06034 0.06135 0.06622 0.08143 0.10303 0.10484 0.10663 0.10816 0.11514 0.11619 0.13322 0.13512 0.14994 0.15864 0.16533 0.18058 0.19838 0.21091 0.22267 0.23947 0.27631 0.30356 0.32799 0.32903 0.33215 0.33358 0.33808 0.33860 0.34636 0.34879 0.35745 0.37414 0.37900 0.39870 0.45884 0.46484 0.56196 0.58154 0.82477 R15 A11 A12 R12 A24 1 -0.85932 -0.23910 0.19373 0.18666 -0.13839 A18 A17 D34 D43 A22 Angle between quadratic step and forces= 80.38 degrees. 1 2 0.00021845 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 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.74779 2.05469 2.05955 2.05884 2.03502 2.59699 2.57232 2.56482 3.05470 2.49382 2.46156 2.68651 3.03609 3.03601 1.91112 2.07028 2.07579 2.07022 2.07578 2.07028 2.07022 1.88002 1.91598 1.91175 1.91743 1.91734 1.92088 2.31871 2.11894 1.84553 1.81583 2.57103 1.89632 2.23222 2.09747 1.95341 1.82311 1.98689 1.65581 2.01886 2.01811 1.83016 1.82963 2.04017 1.81634 1.95181 1.91179 1.98232 1.86220 1.88231 1.86775 1.91190 1.95195 1.98212 1.86232 1.86769 1.88221 3.05847 -0.09749 -1.13737 1.98986 0.97365 -2.18231 -3.14087 -0.00239 -0.00050 3.13797 -0.01377 3.14121 3.12888 0.00067 0.00019 -3.13962 -3.13965 1.24009 -1.23701 -0.00125 -1.90470 1.90139 -3.12992 -0.00055 0.00021 0.00190 2.06476 -2.06004 2.91486 -1.30761 0.77946 1.11712 -3.10536 -1.01829 -0.89983 1.16088 -3.03524 1.30641 -2.91576 -0.78052 3.10358 -1.11859 1.01664 -1.16237 0.89865 3.03388 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00000 -0.00024 0.00003 0.00011 -0.00000 -0.00005 -0.00011 -0.00006 -0.00010 -0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00006 0.00010 0.00003 0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00003 0.00008 -0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00059 -0.00065 -0.00057 -0.00063 -0.00058 -0.00064 0.00001 -0.00005 -0.00001 -0.00007 -0.00007 -0.00001 -0.00006 0.00001 0.00001 0.00004 0.00013 0.00004 0.00014 0.00007 -0.00002 0.00008 0.00005 -0.00000 -0.00000 -0.00008 -0.00014 -0.00003 -0.00017 -0.00014 -0.00009 -0.00018 -0.00016 -0.00010 -0.00030 -0.00028 -0.00023 -0.00026 -0.00021 -0.00029 -0.00028 -0.00023 -0.00031 -0.00012 -0.00006 -0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00000 -0.00024 0.00003 0.00011 -0.00000 -0.00005 -0.00011 -0.00006 -0.00010 -0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00006 0.00010 0.00003 0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00003 0.00008 -0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00059 -0.00065 -0.00057 -0.00063 -0.00058 -0.00064 0.00001 -0.00005 -0.00001 -0.00007 -0.00007 -0.00001 -0.00006 0.00001 0.00001 0.00004 0.00013 0.00004 0.00014 0.00007 -0.00002 0.00008 0.00005 -0.00000 -0.00000 -0.00008 -0.00014 -0.00003 -0.00017 -0.00014 -0.00009 -0.00018 -0.00016 -0.00010 -0.00030 -0.00028 -0.00023 -0.00026 -0.00021 -0.00029 -0.00028 -0.00023 -0.00031 -0.00012 -0.00006 -0.00015 2.74780 2.05469 2.05952 2.05882 2.03502 2.59699 2.57232 2.56481 3.05474 2.49382 2.46157 2.68627 3.03612 3.03612 1.91112 2.07023 2.07569 2.07017 2.07568 2.07022 2.07016 1.88002 1.91599 1.91173 1.91744 1.91734 1.92088 2.31871 2.11894 1.84554 1.81583 2.57105 1.89631 2.23222 2.09748 1.95341 1.82310 1.98690 1.65579 2.01879 2.01805 1.83026 1.82965 2.04021 1.81641 1.95179 1.91183 1.98230 1.86221 1.88227 1.86778 1.91198 1.95194 1.98207 1.86233 1.86770 1.88218 3.05789 -0.09814 -1.13793 1.98922 0.97307 -2.18296 -3.14085 -0.00244 -0.00051 3.13791 -0.01384 3.14120 3.12882 0.00068 0.00020 -3.13958 -3.13952 1.24013 -1.23687 -0.00119 -1.90472 1.90147 -3.12986 -0.00055 0.00020 0.00182 2.06462 -2.06007 2.91470 -1.30775 0.77937 1.11693 -3.10552 -1.01840 -0.90013 1.16060 -3.03546 1.30615 -2.91596 -0.78082 3.10330 -1.11882 1.01633 -1.16248 0.89859 3.03373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001017 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.149663e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 16 16 16 5 11 20 21 3 4 5 7 8 6 7 10 12 16 10 13 14 15 17 18 19 1.4541 1.0873 1.0899 1.0895 1.0769 1.3743 1.3612 1.3572 1.6165 1.3197 1.3026 1.4216 1.6066 1.6066 1.0113 1.0955 1.0985 1.0955 1.0985 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 20 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 13 13 14 8 8 8 17 17 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 12 12 12 12 12 12 16 16 16 16 16 16 11 20 21 20 21 21 4 5 5 7 8 8 2 6 6 7 6 10 12 16 12 16 16 9 13 14 15 14 15 15 17 18 19 18 19 19 107.7172 109.7777 109.5354 109.8606 109.8554 110.0584 132.8524 121.4063 105.7413 104.0395 147.3094 108.6509 127.897 120.1764 111.9222 104.4564 113.8406 94.8707 115.6719 115.6291 104.8607 104.8299 116.893 104.0686 111.8302 109.5374 113.5786 106.6965 107.8485 107.0141 109.5437 111.8383 113.5669 106.7032 107.0108 107.8429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 11 11 20 20 21 21 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 16 4 4 4 10 10 10 16 16 16 4 4 4 10 10 10 12 12 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 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 16 10 12 16 7 7 4 9 9 9 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 175.2377 -5.5856 -65.1663 114.0104 55.786 -125.0374 -179.9584 -0.1371 -0.0286 179.7927 -0.7889 179.9783 179.2714 0.0386 0.0112 -179.887 -179.8888 71.0518 -70.8753 -0.0717 -109.1312 108.9417 -179.331 -0.0313 0.0118 0.1088 118.302 -118.0315 167.0094 -74.9205 44.6596 64.006 -177.9239 -58.3438 -51.5564 66.5137 -173.9062 74.852 -167.0605 -44.7207 177.8219 -64.0906 58.2492 -66.5987 51.4889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.529578 0.000000 2.824814 1.076888 0.000000 3.606049 1.374266 2.249740 0.000000 1.454070 1.361213 2.130805 2.180942 0.000000 2.405196 2.221656 3.229026 2.228916 1.319671 0.000000 3.462119 2.153063 3.220202 1.357243 2.072820 1.302603 0.000000 5.222054 2.870678 3.468107 1.616479 3.794888 3.630196 2.420407 0.000000 4.759244 3.152436 4.135946 1.911416 3.353219 2.534960 1.298418 1.934637 0.000000 5.554126 3.610277 4.457569 2.241498 4.108725 3.468521 2.175156 1.421641 1.011324 0.000000 1.087294 3.363617 3.836687 4.206440 2.063682 2.452848 3.711867 5.798622 4.981707 5.884383 0.000000 6.082666 3.739553 4.127193 2.728455 4.735465 4.664617 3.537598 1.606628 3.023700 2.402894 6.724942 0.000000 7.122248 4.772495 5.170466 3.662209 5.741851 5.546727 4.336195 2.256216 3.551818 2.712067 7.720463 1.095545 0.000000 6.187305 3.779996 3.872107 3.092122 4.952754 5.162343 4.167140 2.228960 3.898384 3.357362 6.965688 1.098463 1.760207 0.000000 5.911513 3.837555 4.304727 2.930096 4.632353 4.484250 3.484316 2.278048 3.077430 2.693241 6.483667 1.095515 1.770901 1.763806 0.000000 6.085175 3.737850 4.125730 2.727777 4.731975 4.661116 3.535351 1.606586 3.021141 2.402364 6.689121 2.738146 2.964257 3.039093 3.688309 0.000000 6.188900 3.777333 3.869585 3.090867 4.948229 5.158108 4.164451 2.228999 3.895944 3.356973 6.927586 3.039840 3.351191 2.933278 4.049611 1.098454 0.000000 7.124613 4.771160 5.169076 3.661867 5.739174 5.544225 4.334843 2.256279 3.550287 2.712249 7.689254 2.963922 2.770344 3.349447 3.960509 1.095543 1.760275 0.000000 5.916393 3.835477 4.303316 2.929349 4.626940 4.478339 3.480456 2.277862 3.072714 2.691708 6.422526 3.688162 3.960285 4.049214 4.529682 1.095512 1.763758 1.770833 0.000000 1.089867 2.889703 2.967543 4.038441 2.091552 3.080042 4.036161 5.610104 5.298237 6.039982 1.781906 6.210250 7.286047 6.210769 5.916238 6.613114 6.640360 7.636437 6.599755 0.000000 1.089492 2.830927 2.851850 4.021595 2.088250 3.140028 4.072268 5.592310 5.335191 6.061094 1.781542 6.561634 7.593788 6.561642 6.544990 6.203433 6.176039 7.282917 5.939850 1.785863 0.000000 3.7438081 0.8547530 0.8479710 1 -386.760271718 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1675226181. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.28D-14 1.52D-09 XBig12= 4.82D+01 2.45D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.28D-14 1.52D-09 XBig12= 8.00D+00 4.91D-01. 63 vectors produced by pass 2 Test12= 1.28D-14 1.52D-09 XBig12= 1.60D-01 4.75D-02. 63 vectors produced by pass 3 Test12= 1.28D-14 1.52D-09 XBig12= 1.29D-03 6.50D-03. 63 vectors produced by pass 4 Test12= 1.28D-14 1.52D-09 XBig12= 9.79D-06 5.27D-04. 63 vectors produced by pass 5 Test12= 1.28D-14 1.52D-09 XBig12= 6.33D-08 2.72D-05. 59 vectors produced by pass 6 Test12= 1.28D-14 1.52D-09 XBig12= 4.15D-10 2.04D-06. 16 vectors produced by pass 7 Test12= 1.28D-14 1.52D-09 XBig12= 2.01D-12 1.50D-07. 3 vectors produced by pass 8 Test12= 1.28D-14 1.52D-09 XBig12= 9.66D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 456 with 66 vectors. Isotropic polarizability for W= 0.000000 112.78 Bohr**3. 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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 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17798 0.22963 0.23215 0.74041 0.45014 0.54497 0.55056 0.48945 0.13051 0.32866 0.33997 0.11573 -0.00290 0.00100 0.01546 0.00970 0.01268 0.00878 0.01500 0.01136 1.10437 0.88464 0.23964 0.20524 0.19664 0.75172 0.53064 0.47681 0.48379 0.49380 0.19436 0.17550 0.31665 0.05546 -0.04116 0.02505 0.02104 0.00784 0.01384 0.01140 0.01698 0.02340 0.26886 0.48241 0.01863 -0.06455 0.00787 0.01025 0.00794 1.10459 0.88447 0.24867 0.20447 0.17190 0.77327 0.55207 0.48389 0.43440 0.49958 0.17727 0.18028 0.27807 0.27269 -0.16548 0.03619 0.03605 0.00996 0.01306 0.01360 0.02572 0.01486 1.09540 0.89598 0.25221 0.25898 0.27599 0.87263 0.58669 0.59726 0.62847 0.60021 0.28564 0.32842 0.46682 -0.28923 -0.07006 -0.07956 -0.05817 0.00786 0.00943 0.00729 0.01433 0.01517 1.09591 0.89542 0.20799 0.28217 0.24544 0.93076 0.50444 0.63187 0.56344 0.81893 0.10889 0.31791 0.38007 0.18728 0.17911 0.06554 0.02300 0.00718 0.01423 0.00777 0.00909 0.02153 1.09560 0.89572 0.26948 0.25134 0.24885 0.89640 0.61792 0.57731 0.57486 0.70754 0.31470 0.30191 0.44454 -0.53239 0.24316 -0.06748 -0.03909 0.00672 0.00767 0.00648 0.01403 0.01247 1.13235 0.85491 0.13567 0.14488 0.18174 0.62002 0.32940 0.35339 0.41193 0.23522 0.08887 0.11555 0.12916 0.15447 0.04416 -0.03023 0.01375 0.03033 0.02068 0.03128 0.02133 0.02569 0.18791 0.42833 -0.00434 0.00005 0.03522 0.01605 0.00661 0.25592 0.59303 0.23153 0.02040 0.00691 0.00465 0.00240 0.26957 0.46855 0.02157 0.00610 0.00300 0.01143 0.00769 1.10426 0.88498 0.21048 0.20854 0.22602 0.72630 0.49762 0.49261 0.53454 0.50997 0.34951 0.34748 0.36672 0.06134 0.01843 0.00695 -0.04214 0.00515 0.00422 0.00995 0.00830 0.00519 0.26965 0.48635 0.07907 0.00068 0.01193 0.00549 0.00630 0.26794 0.49020 0.07710 -0.02013 0.00715 0.00865 0.00817 0.27030 0.48767 0.08227 -0.00255 0.00532 0.01051 0.00793 1.10427 0.88498 0.21005 0.22051 0.21449 0.72631 0.49655 0.52173 0.50648 0.51006 0.34949 0.36428 0.34984 0.06071 0.01952 -0.02602 -0.01038 0.01234 0.00232 0.00400 0.00653 0.00762 0.26795 0.49022 0.07707 -0.02030 0.00716 0.01052 0.00628 0.26966 0.48632 0.07918 0.00084 0.01189 0.00645 0.00538 0.27029 0.48767 0.08220 -0.00298 0.00542 0.00611 0.01224 0.27070 0.47511 0.02700 -0.00768 0.00486 0.00531 0.01179 0.27068 0.47585 0.03413 -0.00520 0.00584 0.00893 0.00725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H C H H H C H H H H H -0.390517 -0.187653 0.268574 -0.249596 0.298227 -0.497953 0.152267 -0.044539 0.330180 -0.114849 0.212095 -0.536437 0.140518 0.160939 0.138546 -0.535657 0.161111 0.140275 0.139052 0.212901 0.202516 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 12 16 C C C N N N B C C 0.236995 0.080921 -0.249596 0.298227 -0.497953 0.482447 -0.159389 -0.096434 -0.095219 -0.00000 132.379 16.468 112.693 -6.939 -13.093 93.266 118.725 4.811 112.673 -1.208 -15.859 90.461 -1364.3665 -8.5051 0.0007 0.0011 0.0011 6.6865 10.0246 58.2783 76.6085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1364.3664 57.6004 76.5842 101.9912 176.4934 178.8446 218.7984 220.5947 254.1782 371.2502 381.4352 496.7483 531.7958 654.0797 685.5984 730.5084 739.8133 818.8767 823.9605 827.6500 869.1577 965.2107 1023.8330 1073.4328 1084.7643 1103.7489 1104.4500 1154.0120 1164.1865 1185.3863 1209.7214 1324.5771 1327.8610 1329.5799 1339.1810 1399.7547 1451.9708 1464.1376 1470.5609 1473.1281 1477.5522 1483.9236 1487.5862 1515.2158 1590.3904 1743.9019 1879.8432 3009.7652 3012.0156 3074.8538 3077.5238 3080.8135 3093.3349 3095.2942 3165.5155 3195.3660 3295.9112 1.0972 1.0510 3.2466 3.5781 1.5933 1.0391 1.5625 2.7235 2.2791 2.5268 4.4210 3.6974 2.3982 1.7857 2.0056 3.9391 3.3850 1.3743 2.0925 1.4283 1.3144 1.8217 3.4168 2.1896 2.3101 3.2642 3.1413 1.3307 1.5147 1.6284 1.0307 5.1512 1.3701 1.3139 3.6945 4.6082 1.5857 1.0502 1.0519 1.3919 1.4044 1.0717 1.0405 1.2611 4.9805 1.1032 1.0681 1.0384 1.0382 1.0967 1.0960 1.0331 1.1015 1.1005 1.1069 1.1052 1.1010 1.2034 0.0021 0.0112 0.0219 0.0292 0.0196 0.0441 0.0781 0.0868 0.2052 0.3790 0.5376 0.3996 0.4501 0.5554 1.2385 1.0916 0.5430 0.8370 0.5765 0.5850 0.9999 2.1102 1.4865 1.6016 2.3429 2.2576 1.0441 1.2095 1.3481 0.8887 5.3250 1.4234 1.3685 3.9037 5.3197 1.9697 1.3265 1.3402 1.7797 1.8065 1.3904 1.3566 1.7059 7.4222 1.9768 2.2239 5.5422 5.5493 6.1090 6.1160 5.7770 6.2099 6.2121 6.5351 6.6487 7.0468 4189.4912 0.0173 0.5101 4.7919 0.9452 0.0010 1.4182 0.8456 0.6682 7.7477 0.0901 2.5281 12.9180 7.1920 0.1138 22.6635 1.2066 0.6343 11.1446 32.9993 0.0289 57.1899 123.7131 15.6431 14.6792 48.7881 29.6661 3.0552 26.4507 175.7303 24.6858 28.3672 57.4676 32.7218 67.3914 7.6787 12.9767 0.7279 1.5093 8.7998 8.3211 14.3840 16.8854 4.1170 4.3418 530.0069 141.0374 35.8872 29.3858 19.8760 72.0476 23.5656 27.8070 88.7460 5.9282 0.7429 1.6101 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.05 0.04 -0.02 0.75 0.53 -0.25 0.15 -0.19 0.10 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.01 0.03 0.05 -0.29 -0.45 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.03 -0.01 0.02 -0.03 0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.19 0.55 0.01 0.14 -0.22 0.53 -0.01 0.10 0.18 0.01 -0.06 -0.12 0.01 -0.08 -0.15 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