Gaussian 16 GINC-IRENE6225 PENASFRA f_nmeimidazole_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 124.86400640000001 -1 1 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4,8.2/rA:15nCC3HC3NN2B4HHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s7;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.1806,-.6888,.0103;.6551,-.7659,.0123;.6278,-1.8421,.0247;-.3653,.1404,.0022;1.8565,-.0815,.0038;.2753,1.3642,-.0113;-1.9985,.0315,-.002;-2.4644,1.1688,.0351;3.297,-1.3154,-.8731;3.9337,.0965,-.0005;3.2988,-1.2925,.9094;1.5984,1.2208,-.0113;2.3328,2.0081,-.0213;-2.4058,-.7315,1.1339;-2.4023,-.6487,-1.1906; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_nmeimidazole_hydride.log nprocshared=128 mem=30GB chk=f_nmeimidazole_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_nmeimidazole_hydride 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 7 7 7 12 5 9 10 11 3 4 5 6 7 12 12 8 14 15 13 1.4567 1.0893 1.0882 1.0894 1.0766 1.3649 1.3827 1.3814 1.6368 1.3278 1.3308 1.2296 1.4277 1.4278 1.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 4 4 8 8 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 12 8 14 15 14 15 15 6 13 13 109.4706 109.1564 109.4732 109.4542 109.8148 109.4562 130.1562 121.1296 108.7142 103.9823 134.5724 121.4448 125.6856 125.8507 108.4637 111.4464 108.4469 108.5557 108.4242 111.2358 111.0149 109.0867 107.3933 125.7841 126.8225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 12 12 8 14 15 8 14 15 6 13 6 13 5 13 60.1395 -119.867 179.9265 -0.08 -60.2825 119.711 179.9671 -0.2859 -0.0482 179.6988 -0.0148 179.9907 179.9989 0.0045 0.0777 -179.711 177.6727 56.6931 -61.6915 -2.615 -123.5947 118.0208 -179.9507 0.0366 0.0437 -179.969 -0.0772 179.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00548 0.00764 0.01310 0.01642 0.02403 0.05123 0.06313 0.07374 0.07693 0.08112 0.10346 0.12854 0.14660 0.16017 0.16067 0.16242 0.16364 0.17570 0.20014 0.21056 0.22120 0.24400 0.25285 0.27981 0.33554 0.34873 0.34925 0.35064 0.36222 0.36645 0.37422 0.38570 0.40937 0.43505 0.47640 0.49626 0.55894 0.88117 -3.36495836e-08 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 A25 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 2.72904 2.06550 2.06151 2.06492 2.03813 2.59426 2.60633 2.63283 3.05312 2.56580 2.47636 2.33047 2.75649 2.74473 2.04581 1.93436 1.90382 1.93231 1.89538 1.90190 1.89529 2.28550 2.12041 1.87727 1.88231 2.22591 2.17490 2.21682 2.21795 1.84834 1.85695 1.97055 1.88648 1.93351 1.90608 1.90014 1.86389 1.95988 2.12038 2.20292 1.08521 -2.04080 -3.11202 0.04515 -1.02744 2.12973 3.13589 0.00679 -0.00623 -3.13533 0.01498 -3.13954 -3.12615 0.00252 0.00761 3.13717 2.18873 0.07838 -1.95810 -0.93841 -3.04877 1.19794 3.13107 -0.01558 0.00242 3.13895 -0.00624 3.14070 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00005 -0.00002 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 -0.00001 0.00006 -0.00003 -0.00003 0.00005 -0.00000 0.00000 0.00000 -0.00075 -0.00119 -0.00080 -0.00124 -0.00078 -0.00122 -0.00006 0.00008 -0.00005 0.00008 -0.00030 0.00006 -0.00030 0.00006 0.00002 -0.00011 -0.00007 -0.00001 -0.00010 0.00008 0.00015 0.00006 0.00032 0.00036 -0.00005 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00007 0.00001 0.00010 -0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00003 -0.00006 0.00001 -0.00016 0.00006 -0.00003 0.00018 0.00018 0.00012 0.00006 0.00000 0.00005 -0.00016 -0.00019 -0.00014 -0.00024 0.00006 0.00012 0.00001 -0.00003 -0.00015 0.00003 -0.00009 -0.00005 0.00008 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00005 0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00011 0.00001 0.00016 -0.00005 -0.00008 0.00008 -0.00001 0.00001 -0.00001 -0.00078 -0.00115 -0.00083 -0.00121 -0.00084 -0.00121 -0.00022 0.00014 -0.00009 0.00027 -0.00013 0.00018 -0.00024 0.00007 0.00007 -0.00027 -0.00027 -0.00014 -0.00033 0.00014 0.00026 0.00007 0.00029 0.00022 -0.00002 -0.00009 -0.00003 0.00004 2.72904 2.06548 2.06149 2.06493 2.03813 2.59426 2.60631 2.63281 3.05316 2.56579 2.47637 2.33047 2.75646 2.74477 2.04580 1.93436 1.90377 1.93237 1.89537 1.90191 1.89528 2.28551 2.12040 1.87728 1.88229 2.22592 2.17489 2.21684 2.21793 1.84834 1.85696 1.97044 1.88648 1.93367 1.90603 1.90006 1.86397 1.95987 2.12039 2.20291 1.08443 -2.04195 -3.11286 0.04395 -1.02828 2.12852 3.13567 0.00692 -0.00632 -3.13507 0.01485 -3.13936 -3.12639 0.00259 0.00769 3.13690 2.18846 0.07823 -1.95844 -0.93827 -3.04850 1.19801 3.13136 -0.01536 0.00240 3.13886 -0.00627 3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001526 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.665328e-08 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 7 7 7 12 5 9 10 11 3 4 5 6 7 12 12 8 14 15 13 1.4441 1.093 1.0909 1.0927 1.0785 1.3728 1.3792 1.3932 1.6156 1.3578 1.3104 1.2332 1.4587 1.4524 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 4 4 8 8 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 12 8 14 15 14 15 15 6 13 13 110.8305 109.081 110.7134 108.5975 108.9709 108.5919 130.9497 121.4904 107.5598 107.8481 127.5352 124.6126 127.0143 127.079 105.9021 106.3955 112.9044 108.0871 110.7819 109.2103 108.87 106.7932 112.2926 121.4887 126.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 12 12 8 14 15 8 14 15 6 13 6 13 5 62.1781 -116.9291 -178.3057 2.5871 -58.8681 122.0247 179.6732 0.3889 -0.3571 -179.6414 0.8582 -179.8824 -179.115 0.1444 0.4363 179.7466 125.4052 4.4906 -112.1911 -53.767 -174.6816 68.6367 179.3974 -0.8927 0.1386 179.8486 -0.3575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 8 1 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 9 No pseudopotential on this center. 15 9 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 0 124.86400640000001 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4,8.2/rA:15nCC3HC3NN2B4HHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s7;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.1806,-.6888,.0103;.6551,-.7659,.0123;.6277,-1.8421,.0247;-.3653,.1404,.0022;1.8565,-.0815,.0038;.2753,1.3642,-.0113;-1.9985,.0315,-.002;-2.4643,1.1688,.0351;3.297,-1.3154,-.8731;3.9337,.0965,-.0005;3.2987,-1.2925,.9094;1.5984,1.2208,-.0113;2.3328,2.0081,-.0213;-2.4058,-.7315,1.1339;-2.4023,-.6487,-1.1906; 0.000000 2.526613 0.000000 2.801283 1.076639 0.000000 3.641586 1.364901 2.217521 0.000000 1.456725 1.382685 2.147129 2.232890 0.000000 3.557518 2.163881 3.225889 1.381404 2.142534 0.000000 5.228894 2.770857 3.226193 1.636759 3.856619 2.635585 0.000000 5.942777 3.670827 4.315926 2.337637 4.498228 2.747030 1.229601 0.000000 1.089344 2.839982 2.865049 4.037129 2.089642 4.129622 5.533093 6.339534 0.000000 1.088221 3.390185 3.832592 4.299301 2.084864 3.871838 5.932558 6.487424 1.777788 0.000000 1.089353 2.840906 2.866874 4.037564 2.089681 4.128808 5.535707 6.327392 1.782662 1.777817 0.000000 2.480040 2.199458 3.213319 2.241364 1.327759 1.330821 3.788404 4.063351 3.171868 2.591908 3.171081 0.000000 2.827223 3.242030 4.211117 3.281515 2.143320 2.155846 4.760949 4.870294 3.563876 2.493509 3.562753 1.076627 0.000000 5.698381 3.260112 3.415590 2.490892 4.457212 3.590528 1.427692 2.195888 6.073801 6.493241 5.736454 4.599619 5.594049 0.000000 5.710746 3.287678 3.476010 2.488942 4.459370 3.551419 1.427810 2.193113 5.746984 6.489811 6.109561 4.570787 5.554027 2.325962 0.000000 3.7575194 0.8741493 0.8325150 -10.26630 -10.22886 -10.19175 -6.77301 -1.15966 -1.13192 -1.06211 -0.91099 -0.78002 -0.75976 -0.61637 -0.60224 -0.56367 -0.51700 -0.51518 -0.47565 -0.45209 -0.45007 -0.44517 -0.42642 -0.42545 -0.41907 -0.37014 -0.35134 -0.33384 -0.27755 -0.26978 -0.24974 -0.23618 0.07196 0.09143 0.10352 0.10761 0.12328 0.12942 0.14151 0.14565 0.14793 0.15089 0.15994 0.16699 0.18360 0.19637 0.19861 0.20702 0.20835 0.21443 0.22050 0.22303 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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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88501 0.18998 0.22095 0.22722 0.73664 0.47176 0.52689 0.53853 0.47038 0.17333 0.30861 0.33829 0.14375 -0.01060 0.00180 0.00969 0.01162 0.01018 0.01353 0.01057 0.01703 1.10438 0.88470 0.20602 0.23403 0.19969 0.75143 0.47625 0.51421 0.49051 0.45854 0.10301 0.21922 0.40710 0.05238 -0.01923 0.01294 0.04328 0.00569 0.01556 0.00657 0.02542 0.02056 0.27131 0.48740 0.05969 -0.02517 0.00374 0.01407 0.00793 1.10460 0.88464 0.25415 0.19975 0.16575 0.76762 0.57460 0.47432 0.42458 0.51307 0.23248 0.12107 0.34157 0.15924 0.06227 0.08721 0.05068 0.00598 0.01039 0.01273 0.02002 0.02786 1.09528 0.89609 0.24885 0.25855 0.29291 0.85136 0.57941 0.59360 0.65843 0.60520 0.30126 0.31956 0.54703 -0.19464 -0.03813 -0.04523 -0.03253 0.00341 0.00629 0.00727 0.01249 0.01082 1.09565 0.89566 0.25269 0.28743 0.22260 0.88689 0.57206 0.63663 0.51962 0.79111 0.24888 0.40791 0.44741 -0.01783 -0.06006 0.00563 -0.00408 0.00374 0.00694 0.00495 0.01247 0.00841 1.13248 0.85525 0.17305 0.13458 0.13599 0.61157 0.39261 0.30145 0.30361 0.08468 0.09989 0.07833 0.08826 0.00000 0.00672 0.00840 0.00411 0.05089 0.04158 0.05284 0.05218 0.03385 0.26543 0.56113 0.32559 0.00542 0.00275 0.00403 0.00376 0.27224 0.48388 0.04328 -0.00980 0.00350 0.00899 0.00906 0.27207 0.48519 0.06552 0.01586 0.00815 0.00845 0.00545 0.27226 0.48393 0.04628 -0.00751 0.00354 0.00617 0.01188 1.10444 0.88476 0.23904 0.20570 0.19174 0.75987 0.51712 0.47361 0.47486 0.40522 0.13105 0.11562 0.35000 -0.00665 0.02030 0.05275 0.03523 0.00758 0.01858 0.01485 0.03021 0.03897 0.27245 0.49744 0.05918 -0.04266 0.00890 0.00875 0.00699 1.07784 0.91688 0.41101 0.36265 0.40644 1.07106 0.81050 0.74332 0.80540 0.89065 0.64449 0.52233 0.63103 -0.08699 0.05451 0.02797 0.07223 0.00029 0.00007 0.00061 0.00082 0.00050 1.07784 0.91688 0.40382 0.40953 0.36639 1.07194 0.80112 0.80904 0.74930 0.88978 0.62088 0.64331 0.52617 -0.10288 0.05223 0.06673 0.02991 0.00096 0.00079 0.00041 0.00013 0.00008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N B H H H H C H F F -0.399488 -0.212276 0.181019 -0.494601 0.022732 -0.224731 0.357675 -0.168109 0.188847 0.139327 0.183450 -0.064828 0.188968 -0.363614 -0.334370 -1.00000 ./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 -0.336803 -0.291870 -0.284339 -0.257526 -0.233152 0.071529 0.091431 0.102201 0.108441 0.124105 2.366091 1.852387 1.707329 1.859661 1.254223 0.125215 0.107714 0.216952 0.137398 0.141843 4.885484133429D+02 12.3964 -1.8478 1.5279 12.6262 -68.8866 -62.4987 -60.9782 -3.2664 -2.8414 1.5021 -4.7654 1.6224 3.1430 -3.2664 -2.8414 1.5021 70.3337 -14.3086 20.8701 11.0800 5.4396 12.5424 5.5699 -4.2906 4.9774 -4.3029 -1364.4635 -355.5879 -154.4111 -23.0301 -52.8439 -19.8984 35.8198 -37.6399 34.2472 -281.0669 -274.5554 -83.2998 12.3465 -6.6487 -6.1333 0 -490.2744125 7.77E-9 1.381E-5 -3.5429625,1.2062484,2.3367142,-2.4284779,-2.1125406,1.1167813 C01 [X(C4H6B1F2N2)] 4.9806052 -0.7931427 0.3568979 -0.000003830 -0.000008609 0.000013049 0.000004531 0.000008481 0.000003278 -0.000002558 0.000000348 0.000027099 0.000025130 0.000004123 -0.000018333 -0.000003574 -0.000011051 0.000011524 -0.000010181 0.000010589 -0.000015696 0.000004902 -0.000021117 -0.000016993 0.000001762 0.000008705 -0.000028604 0.000005570 -0.000010856 0.000030688 -0.000006722 -0.000004776 0.000011584 -0.000002538 0.000011159 0.000025444 0.000003597 -0.000007122 -0.000014132 -0.000001279 -0.000009254 -0.000016386 -0.000002350 0.000025073 0.000010044 -0.000012462 0.000004307 -0.000022565 124.86400640000001 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4,8.2/rA:15nCC3HC3NN2B4HHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s7;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.1589,-.6983,.1183;.6322,-.7125,.1614;.5605,-1.7618,.4002;-.3425,.2319,-.0452;1.8536,-.0901,.0093;.2882,1.4439,-.3178;-1.9434,.0255,.0237;-2.4954,.8092,.7996;3.2923,-1.4712,-.643;3.9223,.0675,-.0259;3.2958,-1.1452,1.106;1.5765,1.2072,-.2801;2.3649,1.9299,-.448;-2.2054,-1.3427,.4562;-2.5388,.1706,-1.2932; Gaussian 16 GINC-IRENE6225 PENASFRA f_nmeimidazole_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4,8.2/rA:15nCC3HC3NN2B4HHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s7;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.1589,-.6983,.1183;.6322,-.7125,.1614;.5605,-1.7618,.4002;-.3425,.2319,-.0452;1.8536,-.0901,.0093;.2882,1.4439,-.3178;-1.9434,.0255,.0237;-2.4954,.8092,.7996;3.2923,-1.4712,-.643;3.9223,.0675,-.0259;3.2958,-1.1452,1.106;1.5765,1.2072,-.2801;2.3649,1.9299,-.448;-2.2054,-1.3427,.4562;-2.5388,.1706,-1.2932; f_nmeimidazole_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 7 7 12 5 9 10 11 3 4 5 6 7 12 12 8 14 15 13 1.4441 1.093 1.0909 1.0927 1.0785 1.3728 1.3792 1.3932 1.6156 1.3578 1.3104 1.2332 1.4587 1.4524 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 4 4 8 8 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 12 8 14 15 14 15 15 6 13 13 110.8305 109.081 110.7134 108.5975 108.9709 108.5919 130.9497 121.4904 107.5598 107.8481 127.5352 124.6126 127.0143 127.079 105.9021 106.3955 112.9044 108.0871 110.7819 109.2103 108.87 106.7932 112.2926 121.4887 126.2179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 12 12 8 14 15 8 14 15 6 13 6 13 5 13 62.1781 -116.9291 -178.3057 2.5871 -58.8681 122.0247 179.6732 0.3889 -0.3571 -179.6414 0.8582 -179.8824 -179.115 0.1444 0.4363 179.7466 125.4052 4.4906 -112.1911 -53.767 -174.6816 68.6367 179.3974 -0.8927 0.1386 179.8486 -0.3575 179.9491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00077 0.00540 0.00847 0.01304 0.01582 0.02248 0.05372 0.05573 0.06154 0.06173 0.06473 0.09025 0.09931 0.11138 0.11787 0.12148 0.13227 0.14830 0.15964 0.17481 0.17733 0.18591 0.18961 0.22524 0.23021 0.24427 0.26706 0.28754 0.33471 0.33590 0.34228 0.34854 0.36546 0.37653 0.39043 0.41364 0.44486 0.47373 0.57571 Angle between quadratic step and forces= 69.21 degrees. 1 2 0.00032635 0.00000008 0.00000007 0.00000001 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 A25 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 2.72904 2.06550 2.06151 2.06492 2.03813 2.59426 2.60633 2.63283 3.05312 2.56580 2.47636 2.33047 2.75649 2.74473 2.04581 1.93436 1.90382 1.93231 1.89538 1.90190 1.89529 2.28550 2.12041 1.87727 1.88231 2.22591 2.17490 2.21682 2.21795 1.84834 1.85695 1.97055 1.88648 1.93351 1.90608 1.90014 1.86389 1.95988 2.12038 2.20292 1.08521 -2.04080 -3.11202 0.04515 -1.02744 2.12973 3.13589 0.00679 -0.00623 -3.13533 0.01498 -3.13954 -3.12615 0.00252 0.00761 3.13717 2.18873 0.07838 -1.95810 -0.93841 -3.04877 1.19794 3.13107 -0.01558 0.00242 3.13895 -0.00624 3.14070 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00009 0.00006 -0.00001 0.00003 -0.00007 0.00006 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00001 -0.00003 -0.00017 0.00003 0.00018 -0.00006 -0.00007 0.00010 0.00002 0.00001 -0.00003 -0.00051 -0.00061 -0.00055 -0.00065 -0.00058 -0.00068 -0.00025 0.00017 -0.00003 0.00040 0.00013 0.00021 -0.00007 0.00001 0.00003 -0.00038 -0.00051 -0.00034 -0.00058 -0.00001 0.00015 -0.00008 0.00009 0.00006 0.00001 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00009 0.00006 -0.00001 0.00003 -0.00007 0.00006 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00001 -0.00003 -0.00017 0.00003 0.00018 -0.00006 -0.00007 0.00010 0.00002 0.00001 -0.00003 -0.00051 -0.00061 -0.00055 -0.00065 -0.00058 -0.00068 -0.00025 0.00017 -0.00003 0.00040 0.00013 0.00021 -0.00007 0.00001 0.00003 -0.00038 -0.00051 -0.00034 -0.00058 -0.00001 0.00015 -0.00008 0.00009 0.00006 0.00001 -0.00002 -0.00003 0.00000 2.72904 2.06549 2.06149 2.06493 2.03814 2.59426 2.60630 2.63282 3.05316 2.56581 2.47637 2.33046 2.75641 2.74478 2.04580 1.93439 1.90375 1.93237 1.89537 1.90191 1.89527 2.28552 2.12040 1.87726 1.88234 2.22593 2.17485 2.21686 2.21792 1.84833 1.85692 1.97039 1.88650 1.93369 1.90602 1.90007 1.86399 1.95990 2.12039 2.20289 1.08471 -2.04140 -3.11257 0.04450 -1.02802 2.12906 3.13563 0.00696 -0.00626 -3.13493 0.01511 -3.13933 -3.12622 0.00253 0.00765 3.13679 2.18823 0.07803 -1.95868 -0.93842 -3.04861 1.19786 3.13117 -0.01552 0.00243 3.13893 -0.00627 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.000995 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.990634e-08 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 7 7 7 12 5 9 10 11 3 4 5 6 7 12 12 8 14 15 13 1.4441 1.093 1.0909 1.0927 1.0785 1.3728 1.3792 1.3932 1.6156 1.3578 1.3104 1.2332 1.4587 1.4524 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 4 4 8 8 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 12 8 14 15 14 15 15 6 13 13 110.8305 109.081 110.7134 108.5975 108.9709 108.5919 130.9497 121.4904 107.5598 107.8481 127.5352 124.6126 127.0143 127.079 105.9021 106.3955 112.9044 108.0871 110.7819 109.2103 108.87 106.7932 112.2926 121.4887 126.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 12 12 8 14 15 8 14 15 6 13 6 13 5 62.1781 -116.9291 -178.3057 2.5871 -58.8681 122.0247 179.6732 0.3889 -0.3571 -179.6414 0.8582 -179.8824 -179.115 0.1444 0.4363 179.7466 125.4052 4.4906 -112.1911 -53.767 -174.6816 68.6367 179.3974 -0.8927 0.1386 179.8486 -0.3575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.527037 0.000000 2.821695 1.078531 0.000000 3.626487 1.372821 2.233533 0.000000 1.444144 1.379208 2.149296 2.220212 0.000000 3.608322 2.235661 3.296433 1.393233 2.215993 0.000000 5.154222 2.682825 3.099342 1.615642 3.798774 2.666197 0.000000 5.891331 3.536262 4.013499 2.383711 4.510783 3.065979 1.233233 0.000000 1.093014 2.880713 2.938608 4.058267 2.098298 4.198598 5.486089 6.385838 0.000000 1.090902 3.386441 3.850912 4.267985 2.075005 3.896967 5.866060 6.512972 1.773494 0.000000 1.092708 2.859042 2.891392 4.056916 2.096625 4.216182 5.476419 6.119780 1.779108 1.773184 0.000000 2.508678 2.184472 3.210953 2.165414 1.357762 1.310432 3.725405 4.231440 3.201477 2.620337 3.226565 0.000000 2.803345 3.218060 4.195738 3.221082 2.133328 2.136753 4.733984 5.141524 3.530707 2.464224 3.568986 1.082596 0.000000 5.413429 2.921724 2.798091 2.490253 4.271346 3.818721 1.458674 2.198270 5.608025 6.306364 5.543004 4.620332 5.693461 0.000000 5.933872 3.598768 4.025887 2.526882 4.588864 3.250336 1.452447 2.188401 6.092646 6.585035 6.444381 4.363144 5.277864 2.336998 0.000000 3.6655411 0.9403654 0.7992411 1 -490.274412521 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=981211790. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.46D-14 2.08D-09 XBig12= 3.89D+01 1.70D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.46D-14 2.08D-09 XBig12= 5.84D+00 3.96D-01. 45 vectors produced by pass 2 Test12= 1.46D-14 2.08D-09 XBig12= 1.39D-01 4.70D-02. 45 vectors produced by pass 3 Test12= 1.46D-14 2.08D-09 XBig12= 1.75D-03 6.27D-03. 45 vectors produced by pass 4 Test12= 1.46D-14 2.08D-09 XBig12= 3.10D-05 7.29D-04. 45 vectors produced by pass 5 Test12= 1.46D-14 2.08D-09 XBig12= 2.61D-07 6.49D-05. 45 vectors produced by pass 6 Test12= 1.46D-14 2.08D-09 XBig12= 1.71D-09 4.47D-06. 20 vectors produced by pass 7 Test12= 1.46D-14 2.08D-09 XBig12= 1.11D-11 3.21D-07. 3 vectors produced by pass 8 Test12= 1.46D-14 2.08D-09 XBig12= 7.52D-14 2.59D-08. 2 vectors produced by pass 9 Test12= 1.46D-14 2.08D-09 XBig12= 5.07D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 340 with 48 vectors. Isotropic polarizability for W= 0.000000 90.99 Bohr**3. 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0.00233 -0.00048 0.00188 -0.00039 -0.00330 -0.00025 -0.00013 -0.00045 -0.00234 -0.00162 0.00392 -0.00079 0.00315 -0.00066 -0.00551 -0.00043 -0.00020 -0.00072 -0.00387 -0.00253 -0.08604 -0.04515 -0.03361 -0.10207 0.01091 0.00058 -0.00113 0.00344 0.00294 0.00384 -0.11073 0.02613 -0.02064 0.04077 0.01837 -0.00152 -0.00321 0.00157 -0.00490 0.01079 -0.07028 0.04324 -0.01770 0.04978 0.03038 -0.00124 0.00016 0.00338 -0.00541 -0.00585 -0.01375 0.00234 -0.01101 0.00228 0.01880 0.00167 0.00049 0.00198 0.01213 0.00425 -0.12425 -0.06509 -0.04908 -0.14646 0.01580 0.00037 -0.00088 0.00567 0.00198 0.00368 -0.15915 0.03737 -0.02959 0.05885 0.02626 -0.00209 -0.00430 0.00431 -0.00666 0.01640 -0.10286 0.06271 -0.02611 0.07173 0.04391 -0.00198 -0.00052 0.00672 -0.00992 -0.01045 -0.00981 0.00558 -0.00805 0.00409 0.01675 0.00020 0.00251 0.00738 0.02926 0.05917 -0.10979 -0.05951 -0.04206 -0.14063 0.01443 0.00435 -0.00578 0.00148 0.01863 0.01948 -0.14516 0.03487 -0.02833 0.05420 0.02632 -0.00306 -0.00622 -0.00631 -0.00935 0.01306 -0.08268 0.05720 -0.01901 0.06838 0.03685 0.00110 0.00309 -0.00530 0.00706 0.00640 0.00599 0.02619 0.03375 -0.00394 -0.00066 0.09551 -0.06646 -0.07883 -0.02881 -0.44832 -0.02708 -0.01274 -0.01006 -0.04431 -0.00014 0.01451 0.00813 0.00305 -0.03749 -0.12438 -0.03834 0.00672 -0.01278 0.02059 0.01378 -0.01371 -0.00797 0.05768 -0.00833 0.05634 -0.01783 0.02510 0.00311 0.02302 0.01673 0.01755 -0.02568 0.03900 -0.05867 -0.15329 -0.00223 0.00078 -0.00041 -0.00018 0.00001 0.00004 -0.00004 0.00017 0.00026 0.00015 -0.00265 -0.00009 -0.00089 0.00022 0.00115 0.00008 0.00007 -0.00012 0.00009 -0.00004 -0.00101 -0.00044 0.00003 -0.00038 -0.00039 0.00001 0.00001 0.00021 0.00013 0.00018 -0.00093 0.00007 -0.00008 0.00061 0.00011 0.00002 -0.00005 -0.00021 0.00006 -0.00002 -0.00035 0.00024 0.00007 0.00033 0.00010 0.00006 -0.00004 -0.00002 0.00014 0.00026 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 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88501 0.18998 0.22095 0.22722 0.73664 0.47176 0.52689 0.53853 0.47038 0.17333 0.30861 0.33829 0.14375 -0.01060 0.00180 0.00969 0.01162 0.01018 0.01353 0.01057 0.01703 1.10438 0.88470 0.20602 0.23403 0.19969 0.75143 0.47625 0.51421 0.49051 0.45854 0.10301 0.21922 0.40710 0.05238 -0.01923 0.01294 0.04328 0.00569 0.01556 0.00657 0.02542 0.02056 0.27131 0.48740 0.05969 -0.02517 0.00374 0.01407 0.00793 1.10460 0.88464 0.25415 0.19975 0.16575 0.76762 0.57460 0.47432 0.42458 0.51307 0.23248 0.12107 0.34157 0.15924 0.06227 0.08721 0.05068 0.00598 0.01039 0.01273 0.02002 0.02786 1.09528 0.89609 0.24885 0.25855 0.29291 0.85136 0.57941 0.59360 0.65843 0.60520 0.30126 0.31956 0.54703 -0.19464 -0.03813 -0.04523 -0.03253 0.00341 0.00629 0.00727 0.01249 0.01082 1.09565 0.89566 0.25269 0.28743 0.22260 0.88689 0.57206 0.63663 0.51962 0.79111 0.24888 0.40791 0.44741 -0.01783 -0.06006 0.00563 -0.00408 0.00374 0.00694 0.00495 0.01247 0.00841 1.13248 0.85525 0.17305 0.13458 0.13599 0.61157 0.39261 0.30145 0.30361 0.08468 0.09989 0.07833 0.08826 0.00000 0.00672 0.00840 0.00411 0.05089 0.04158 0.05284 0.05218 0.03385 0.26543 0.56113 0.32559 0.00542 0.00275 0.00403 0.00376 0.27224 0.48388 0.04328 -0.00980 0.00350 0.00899 0.00906 0.27207 0.48519 0.06552 0.01586 0.00815 0.00845 0.00545 0.27226 0.48393 0.04628 -0.00751 0.00354 0.00617 0.01188 1.10444 0.88476 0.23904 0.20570 0.19174 0.75987 0.51712 0.47361 0.47486 0.40522 0.13105 0.11562 0.35000 -0.00665 0.02030 0.05275 0.03523 0.00758 0.01858 0.01485 0.03021 0.03897 0.27245 0.49744 0.05918 -0.04266 0.00890 0.00875 0.00699 1.07784 0.91688 0.41101 0.36265 0.40644 1.07106 0.81050 0.74332 0.80540 0.89065 0.64449 0.52233 0.63103 -0.08699 0.05451 0.02797 0.07223 0.00029 0.00007 0.00061 0.00082 0.00050 1.07784 0.91688 0.40382 0.40953 0.36639 1.07194 0.80112 0.80904 0.74930 0.88978 0.62088 0.64331 0.52617 -0.10288 0.05223 0.06673 0.02991 0.00096 0.00079 0.00041 0.00013 0.00008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N B H H H H C H F F -0.399488 -0.212276 0.181019 -0.494601 0.022732 -0.224731 0.357675 -0.168109 0.188847 0.139327 0.183449 -0.064828 0.188968 -0.363614 -0.334370 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 14 15 C C C N N B C F F 0.112136 -0.031257 -0.494601 0.022732 -0.224731 0.189566 0.124140 -0.363614 -0.334370 -1.00000 108.996 -4.805 95.302 -0.750 -5.065 68.663 92.963 -3.385 91.891 0.179 -5.612 66.704 -0.0012 -0.0011 0.0007 27.5663 37.5617 57.6236 98.3624 103.5604 130.4834 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 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 88.6084 102.7798 129.9215 137.6718 217.4997 320.9604 337.2259 422.8080 480.7003 627.1818 642.5751 712.1614 738.1318 797.3807 830.1480 857.2581 896.9448 985.7721 1063.4427 1076.0515 1085.2321 1095.1493 1151.6841 1165.6262 1245.1859 1293.3014 1406.3548 1429.6094 1460.8789 1486.7989 1522.8648 1547.1249 1576.7474 2289.3270 3045.0995 3113.0289 3142.5000 3225.8084 3272.9330 5.4045 1.2239 3.6695 5.5812 4.0426 7.2442 4.4349 4.8605 10.0817 3.4719 3.5739 2.6745 1.6696 3.7623 1.5622 4.9168 6.3005 4.2923 3.3427 1.3644 1.4999 1.4001 1.3076 1.5898 1.5192 5.5011 4.3776 5.4692 1.3145 1.0387 1.1379 5.1940 4.0174 1.0782 1.0336 1.1054 1.1028 1.0957 1.0974 0.0250 0.0076 0.0365 0.0623 0.1127 0.4397 0.2972 0.5119 1.3726 0.8046 0.8695 0.7992 0.5359 1.4094 0.6343 2.1289 2.9864 2.4575 2.2273 0.9308 1.0407 0.9894 1.0218 1.2727 1.3878 5.4212 5.1012 6.5859 1.6529 1.3528 1.5548 7.3250 5.8846 3.3293 5.6471 6.3117 6.4166 6.7177 6.9263 1.6590 0.3333 2.9910 1.6358 1.2692 5.3729 1.0915 3.2006 0.8938 4.5347 25.8089 0.2071 36.0186 35.4587 71.0441 191.0326 147.0085 7.9811 20.9359 147.4681 28.9782 167.8430 0.6500 166.6793 50.9917 13.3459 1.4280 1.1409 26.7359 10.1823 19.6962 63.4942 65.8349 587.5629 86.3489 28.4580 19.3561 12.6088 1.6357 -0.00 0.02 0.23 -0.00 0.01 0.05 -0.02 0.04 0.17 0.01 -0.00 -0.06 0.00 -0.01 0.01 0.02 -0.04 -0.19 0.01 -0.03 0.05 0.09 -0.21 0.29 0.02 -0.21 0.47 0.00 -0.03 0.02 -0.03 0.32 0.37 0.02 -0.04 -0.14 0.02 -0.06 -0.20 0.14 -0.13 -0.17 -0.18 0.20 0.17 -0.01 -0.02 -0.03 -0.01 0.02 0.07 -0.01 0.03 0.13 -0.00 0.01 -0.00 -0.00 0.01 0.07 0.00 -0.01 -0.06 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.16 0.37 -0.40 0.00 0.08 0.52 -0.19 -0.52 -0.23 0.00 -0.01 -0.03 0.01 -0.02 -0.06 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.12 -0.13 -0.14 -0.09 0.10 0.19 -0.16 0.12 0.25 -0.04 0.13 0.13 -0.07 0.01 0.06 0.01 0.08 -0.00 -0.02 0.00 0.02 -0.22 -0.12 -0.01 -0.42 -0.30 -0.02 -0.05 -0.26 -0.49 0.08 0.05 -0.08 -0.00 0.00 -0.05 0.03 -0.07 -0.17 0.16 -0.07 -0.07 0.10 -0.04 -0.04 -0.11 -0.15 0.12 -0.09 0.05 -0.23 -0.20 0.02 -0.37 -0.01 0.14 -0.16 -0.04 -0.02 -0.05 0.09 0.14 0.06 0.01 0.04 -0.05 -0.01 0.03 -0.05 -0.04 -0.07 0.05 -0.02 -0.20 0.35 -0.34 -0.27 0.09 0.07 0.04 0.13 0.14 0.02 0.31 0.24 0.03 0.07 -0.17 -0.16 0.01 0.06 -0.02 -0.15 0.05 0.00 0.06 0.06 0.01 0.11 0.04 -0.04 -0.14 0.06 0.05 0.28 0.05 -0.03 -0.08 0.00 0.00 -0.09 0.14 0.06 -0.05 -0.31 -0.10 -0.13 0.05 -0.08 -0.55 0.45 0.07 -0.16 0.05 0.02 0.15 0.05 0.04 0.22 -0.03 0.04 -0.02 -0.21 -0.03 -0.00 -0.01 0.17 -0.05 -0.14 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