Gaussian 16 GINC-DEV1 QSB14101 1-methyl-2-phenylimidazole ES64L-G16RevC.01 1-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06L GenECP FOpt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/genecp integral(superfine) opt=tight freq=noraman 148.12040000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;17;19;16;18;7;8;9;10;11;14;15;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0N0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7387,-1.0937,-.488;-1.3612,-1.1911,-.4518;-.5902,-.1438,.0536;-1.2332,.9903,.547;-2.6132,1.0827,.5067;-3.3691,.0476,-.0172;-3.3242,-1.91,-.8858;-.858,-2.0759,-.8111;-.6614,1.7892,.9939;-3.1006,1.9663,.8929;-4.446,.1252,-.0493;3.002,.1229,-.0321;2.7907,-1.187,.2891;3.9031,.6822,-.1809;3.5069,-1.9622,.4795;1.4612,-1.4381,.3505;.8587,-.2961,.0829;1.7671,.6917,-.1625;1.5349,2.0503,-.5739;2.3221,2.3551,-1.2639;.5716,2.124,-1.0766;1.5454,2.7261,.2853; g16 Output=1Me2PhIm1_optbbt.log nprocshared=20 mem=20GB chk=1Me2PhIm1_optbbt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/genecp integral(sup 1/7=10,18=20,19=15,26=5,38=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=8,24=110,25=1,30=1,71=1,74=-53,75=-7/1,2,3 4//1 5/5=2,7=500,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=5/3(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=1,71=1,74=-53,75=-7,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=500,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=5/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1-methyl-2-phenylimidazole 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 1 1 12 12 1 1 14 12 14 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 2 0 2 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 17 18 19 19 19 2 6 7 3 8 4 17 5 9 6 10 11 13 14 18 15 16 17 18 19 20 21 22 1.3814 1.3863 1.0804 1.3952 1.0794 1.3939 1.4572 1.3837 1.0793 1.3846 1.0806 1.0802 1.3651 1.071 1.3659 1.0725 1.3544 1.3187 1.3642 1.4383 1.0903 1.0892 1.0931 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 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 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 13 3 3 16 12 12 17 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 17 17 17 18 18 18 19 19 19 19 19 19 6 7 7 3 8 8 4 17 17 5 9 9 6 10 10 5 11 11 14 18 18 15 16 16 17 16 18 18 17 19 19 20 21 22 21 22 22 120.1729 119.7859 120.0411 120.5031 120.9242 118.5726 118.9508 118.576 122.4453 120.2671 120.2963 119.4047 120.3713 119.6094 120.0181 119.7151 120.1587 120.1232 131.6091 106.3878 122.0018 129.1988 109.9092 120.892 106.1822 123.2894 125.6462 111.0635 106.4545 124.5152 128.8954 109.1783 109.798 110.9532 109.1231 108.5249 109.2299 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 7 7 2 2 7 7 1 1 8 8 2 2 17 17 2 2 4 4 3 3 9 9 4 4 10 10 14 14 18 18 13 13 14 14 12 15 13 13 3 3 16 16 12 12 12 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 16 16 17 17 17 17 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 6 6 6 6 13 13 13 13 18 18 18 18 16 16 17 17 18 18 18 18 19 19 19 19 19 19 3 8 3 8 5 11 5 11 4 17 4 17 5 9 5 9 16 18 16 18 6 10 6 10 1 11 1 11 15 16 15 16 17 19 17 19 17 17 3 18 12 19 12 19 20 21 22 20 21 22 -0.1974 179.7245 179.734 -0.344 -0.878 179.7477 179.1907 -0.1836 1.3303 179.458 -178.5935 -0.4658 -1.4017 176.5317 -179.4533 -1.5199 -36.9452 142.6786 141.1134 -39.2628 0.345 179.9447 -177.6068 1.9928 0.8048 -179.8206 -178.7932 0.5814 0.8341 -179.1813 -179.5933 0.3913 -0.0781 -176.1771 179.5451 3.4462 -0.5528 179.4333 -179.8219 0.5057 -179.9339 -4.0643 -0.2709 175.5987 31.7124 151.3059 -87.8513 -143.4786 -23.8851 96.9577 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|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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00545 0.00946 0.01647 0.02024 0.02042 0.02202 0.02250 0.02277 0.02281 0.02294 0.02300 0.02310 0.02389 0.02459 0.04599 0.05062 0.07492 0.07635 0.13718 0.15829 0.15992 0.15999 0.16002 0.16013 0.16033 0.16046 0.16172 0.16832 0.21961 0.22055 0.23540 0.24012 0.24517 0.24813 0.29627 0.33016 0.34493 0.34807 0.35102 0.35939 0.35956 0.35985 0.36122 0.36457 0.37044 0.37459 0.39100 0.40779 0.43190 0.43474 0.45510 0.46572 0.47799 0.48096 0.48406 0.50979 0.52670 0.54854 0.61604 -3.00827865e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 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 D47 D48 D49 D50 2.61841 2.63237 2.05083 2.65058 2.04896 2.64759 2.75860 2.62687 2.04876 2.62596 2.05081 2.05020 2.58658 2.03851 2.59897 2.04125 2.57327 2.50250 2.60187 2.73738 2.06005 2.06007 2.06700 2.10076 2.08801 2.09441 2.10686 2.11503 2.06127 2.06706 2.05821 2.15715 2.10530 2.09915 2.07784 2.10069 2.08655 2.09584 2.08538 2.09966 2.09809 2.32196 1.84757 2.11360 2.23118 1.93182 2.12018 1.84739 2.15468 2.19128 1.93713 1.86083 2.16624 2.25121 1.90264 1.92148 1.95286 1.89470 1.89320 1.89790 -0.00196 3.13212 3.13709 -0.01203 -0.01506 3.13808 3.12909 -0.00095 0.02155 3.12258 -3.11275 -0.01172 -0.02452 3.07126 -3.12308 -0.02731 -0.47250 2.65270 2.62627 -0.53172 0.00794 3.13404 -3.08838 0.03771 0.01207 -3.14105 -3.11394 0.01612 0.01891 -3.12574 -3.13481 0.00373 0.00161 -3.04207 3.13285 0.08917 -0.00770 3.13107 3.13605 0.00874 -3.13355 -0.09627 -0.00661 3.03068 0.41133 2.48792 -1.68264 -2.60946 -0.53287 1.57975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 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 0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 2.61841 2.63237 2.05083 2.65058 2.04896 2.64759 2.75860 2.62687 2.04876 2.62596 2.05081 2.05020 2.58658 2.03852 2.59896 2.04125 2.57327 2.50250 2.60187 2.73738 2.06005 2.06007 2.06700 2.10076 2.08802 2.09441 2.10686 2.11503 2.06127 2.06706 2.05821 2.15715 2.10530 2.09915 2.07784 2.10069 2.08655 2.09585 2.08538 2.09966 2.09809 2.32196 1.84757 2.11360 2.23118 1.93182 2.12018 1.84739 2.15468 2.19128 1.93713 1.86083 2.16625 2.25121 1.90264 1.92148 1.95286 1.89470 1.89320 1.89791 -0.00196 3.13211 3.13708 -0.01203 -0.01506 3.13808 3.12909 -0.00095 0.02155 3.12258 -3.11275 -0.01172 -0.02452 3.07126 -3.12308 -0.02731 -0.47251 2.65269 2.62626 -0.53173 0.00794 3.13404 -3.08838 0.03771 0.01207 -3.14106 -3.11394 0.01612 0.01893 -3.12572 -3.13481 0.00372 0.00161 -3.04207 3.13284 0.08916 -0.00770 3.13106 3.13605 0.00874 -3.13355 -0.09627 -0.00661 3.03068 0.41132 2.48792 -1.68265 -2.60947 -0.53287 1.57975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000024 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.822534e-11 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 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 17 18 19 19 19 2 6 7 3 8 4 17 5 9 6 10 11 13 14 18 15 16 17 18 19 20 21 22 1.3856 1.393 1.0853 1.4026 1.0843 1.401 1.4598 1.3901 1.0842 1.3896 1.0852 1.0849 1.3688 1.0787 1.3753 1.0802 1.3617 1.3243 1.3769 1.4486 1.0901 1.0901 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 13 3 3 16 12 12 17 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 17 17 17 18 18 18 19 19 19 19 19 19 6 7 7 3 8 8 4 17 17 5 9 9 6 10 10 5 11 11 14 18 18 15 16 16 17 16 18 18 17 19 19 20 21 22 21 22 22 120.3648 119.6344 120.0007 120.7144 121.1824 118.1018 118.4339 117.9266 123.5955 120.6247 120.2727 119.0515 120.3606 119.5504 120.083 119.4833 120.3019 120.2114 133.0385 105.8578 121.1003 127.8371 110.6852 121.4774 105.8478 123.4541 125.5512 110.9891 106.6177 124.1167 128.985 109.0135 110.093 111.8907 108.5582 108.4724 108.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 6 6 7 7 2 2 7 7 1 1 8 8 2 2 17 17 2 2 4 4 3 3 9 9 4 4 10 10 14 14 18 18 13 13 14 14 12 15 13 13 3 3 16 16 12 12 12 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 16 16 17 17 17 17 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 6 6 6 6 13 13 13 13 18 18 18 18 16 16 17 17 18 18 18 18 19 19 19 19 19 3 8 3 8 5 11 5 11 4 17 4 17 5 9 5 9 16 18 16 18 6 10 6 10 1 11 1 11 15 16 15 16 17 19 17 19 17 17 3 18 12 19 12 19 20 21 22 20 21 -0.1121 179.457 179.7417 -0.6892 -0.8629 179.7987 179.2839 -0.0546 1.2347 178.9106 -178.3474 -0.6715 -1.4047 175.97 -178.9394 -1.5647 -27.0725 151.9884 150.4739 -30.4652 0.4552 179.5673 -176.9512 2.1609 0.6918 -179.9692 -178.4156 0.9234 1.0832 -179.0917 -179.6117 0.2135 0.0922 -174.2978 179.4991 5.109 -0.4411 179.397 179.6823 0.5007 -179.5394 -5.5157 -0.3787 173.645 23.5675 142.5476 -96.4082 -149.5111 -30.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 7 8 9 10 11 14 15 20 21 22 1 2 3 4 5 6 12 13 17 19 16 18 6-311G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 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1.26028 1.27487 1.31492 1.37506 1.38781 1.41520 1.41629 1.43110 1.44644 1.46102 1.47607 1.50176 1.51457 1.52083 1.52787 1.53333 1.54998 1.57311 1.58966 1.60507 1.62307 1.63967 1.65347 1.65455 1.67829 1.69108 1.71716 1.72182 1.75789 1.76537 1.78262 1.79298 1.80935 1.82128 1.82944 1.84295 1.89458 1.92589 1.93617 1.94028 1.94681 1.95338 1.97195 1.99158 2.00382 2.03019 2.06783 2.08155 2.11217 2.12327 2.13937 2.15079 2.15747 2.18979 2.22300 2.23588 2.25003 2.26573 2.33390 2.36171 2.36817 2.38409 2.40463 2.41872 2.42314 2.43534 2.48610 2.53335 2.56033 2.58918 2.60420 2.61817 2.63439 2.65483 2.66194 2.66433 2.67802 2.68425 2.68948 2.69595 2.72039 2.72886 2.76336 2.77264 2.77456 2.78372 2.79559 2.83147 2.85457 2.88220 2.89883 2.91785 2.93266 2.94844 2.96715 2.99146 3.02664 3.09654 3.12449 3.15825 3.20452 3.24126 3.30017 3.36086 3.39593 3.40426 3.49578 3.50782 3.61800 3.62368 3.64582 3.68471 3.69858 3.76150 3.80486 3.81015 3.98034 3.98158 4.01566 4.04799 4.09587 4.15617 4.16377 4.29631 4.56278 4.90372 4.93006 5.09070 5.36578 23.67026 23.94411 23.98594 24.06190 24.07984 24.08416 24.22292 24.25985 24.31759 24.35335 35.69196 35.91125 0.2653 3.3836 -1.0451 3.5512 -60.7085 -66.4600 -72.4765 4.7019 -1.0085 2.0042 5.8398 0.0883 -5.9281 4.7019 -1.0085 2.0042 10.1048 8.3900 -0.1278 3.6320 2.1885 -2.8830 4.0489 1.5199 -3.3102 -8.6563 -1881.2070 -618.0192 -156.1961 -1.7875 2.3545 9.9002 9.4466 -1.3860 -3.3208 -411.7733 -396.1701 -126.1431 2.5954 -1.3059 3.3360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;17;19;16;18;7;8;9;10;11;14;15;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0N0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7581,-1.1441,-.3935;-1.3754,-1.2325,-.3734;-.5934,-.1395,.0281;-1.2441,1.0334,.4329;-2.6313,1.1185,.4076;-3.3939,.0351,-.0117;-3.3459,-1.9992,-.7113;-.8671,-2.1465,-.6595;-.672,1.8732,.8107;-3.1175,2.033,.7316;-4.4764,.1043,-.0309;3.0218,.1091,-.0423;2.7904,-1.2222,.1761;3.9231,.6909,-.1555;3.5192,-2.0094,.3022;1.4535,-1.4762,.2261;.8565,-.3074,.0495;1.7814,.6975,-.1251;1.5629,2.0875,-.4691;2.42,2.4523,-1.0353;.6711,2.1843,-1.0886;1.4429,2.7136,.4198; 0.000000 1.385602 0.000000 2.423337 1.402628 0.000000 2.777860 2.408669 1.401047 0.000000 2.403498 2.777433 2.424764 1.390079 0.000000 1.392992 2.410746 2.806173 2.411634 1.389600 0.000000 1.085251 2.141200 3.403124 3.863092 3.388537 2.151738 0.000000 2.156674 1.084261 2.139092 3.383372 3.861465 3.400496 2.483686 0.000000 3.860850 3.397439 2.160968 1.084156 2.138074 3.385867 4.945929 4.284609 0.000000 3.389516 3.862544 3.403763 2.144316 1.085241 2.149551 4.288665 4.946460 2.452032 0.000000 2.154655 3.394161 3.891089 3.395071 2.150645 1.084921 2.483035 4.299766 4.279213 2.479553 0.000000 5.924566 4.609240 3.624430 4.390626 5.760092 6.416160 6.740919 4.537890 4.181302 6.480033 7.498212 0.000000 5.578203 4.201959 3.555913 4.629347 5.909949 6.313607 6.248663 3.863979 4.687469 6.768180 7.389821 1.368762 0.000000 6.932670 5.641058 4.595919 5.211856 6.592466 7.347739 7.770720 5.590279 4.842130 7.222085 8.420924 1.078736 2.247802 0.000000 6.374749 5.001787 4.526101 5.653753 6.901008 7.215930 6.939563 4.492657 5.735800 7.782766 8.277028 2.203224 1.080182 2.768389 0.000000 4.269890 2.902058 2.452758 3.690272 4.842658 5.083120 4.918028 2.572769 4.009767 5.784844 6.142358 2.246003 1.361713 3.307640 2.134749 0.000000 3.736504 2.452802 1.459788 2.521363 3.785011 4.264612 4.593611 2.618375 2.769632 4.662135 5.349409 2.206873 2.143088 3.231510 3.170283 1.324265 0.000000 4.906149 3.708398 2.522686 3.094808 4.464673 5.218757 5.822813 3.922833 2.877010 5.149463 6.286607 1.375313 2.189468 2.141921 3.244939 2.226115 1.376852 0.000000 5.396236 4.434560 3.139509 3.131072 4.393052 5.384342 6.391869 4.885497 2.584223 4.832236 6.371684 2.494915 3.588462 2.760380 4.605086 3.632512 2.550201 1.448558 0.000000 6.337040 5.331143 4.114499 4.194563 5.420068 6.379035 7.291527 5.665262 3.647388 5.827695 7.354103 2.615062 3.886644 2.477069 4.785758 4.237668 3.352188 2.077409 1.090131 0.000000 4.829125 4.046521 2.871629 2.703238 3.779006 4.722629 5.812090 4.615840 2.346947 4.205946 5.651770 3.305545 4.206498 3.698157 5.256694 3.967310 2.745573 2.090872 1.090145 1.770102 0.000000 5.761163 4.913625 3.527067 3.169061 4.375366 5.545716 6.813383 5.488307 2.309020 4.621424 6.484596 3.080524 4.167185 3.251751 5.160577 4.194268 3.099578 2.115709 1.093811 1.772124 1.775133 0.000000 2.2313447 0.6575252 0.5251871 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 22 MxSgA2= 22. 1 1.04396127e-01 1.33119262e+00 -4.11160093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 1 1 1 1 1 6 6 1 1 7 6 7 6 1 1 1 -0.000507434 -0.001751302 -0.000353445 0.000109999 -0.001633715 -0.000342786 0.004474845 0.001536658 -0.000882735 -0.000690768 0.000831255 -0.000873138 -0.001942483 0.002780281 0.000631328 -0.002978427 0.000481914 0.000231567 -0.001749757 -0.002516066 -0.001355223 0.002109161 -0.002727973 -0.000840238 0.002713246 0.002897667 0.001508773 -0.001622561 0.002571843 0.001417691 -0.003358840 0.000349329 -0.000030691 0.009442262 -0.002232914 0.001136619 -0.002341227 0.002393627 -0.001036289 0.003875084 0.004691788 -0.001265379 0.005037110 -0.002566608 0.000569460 -0.006351338 -0.008993151 0.001061073 -0.005845934 -0.005540219 0.002094205 0.001151870 0.001979206 -0.000230135 -0.000038546 0.004070122 -0.000178322 -0.000510689 0.000718489 -0.000589451 -0.000016129 0.000882454 -0.000232931 -0.000959444 0.001777316 -0.000439953 0.009442262 0.002794151 (Enter /opt/software/gaussian/g16/l716.exe) Closed 1 1 1 -496.639361348216 -496.639361348836 -0.000000000619 -496.639361348761 0.000000000074 -496.639361348852 -0.000000000090 -496.639361349 4 4.946723722264e+02 -2.444414107954e+03 8.078439641374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684180118 LenY= 2684096733 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/gaussian/g16/l716.exe) PT7523.600S Wed Nov 1 16:12:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H H C C H H N C N C H H H -0.092355 -0.099281 -0.006738 -0.142858 -0.092295 -0.109043 0.108254 0.116977 0.107085 0.104141 0.105920 -0.024329 -0.060457 0.109096 0.097417 -0.378739 0.389751 -0.350055 -0.167115 0.121582 0.136560 0.126482 -0.00000 -10.06917 -10.05850 -10.05694 -10.05644 -10.05435 -10.05361 -10.05044 -0.98387 -0.85484 -0.82668 -0.74622 -0.71635 -0.70130 -0.67717 -0.58817 -0.58223 -0.55135 -0.52813 -0.50145 -0.46471 -0.44644 -0.43203 -0.42318 -0.40176 -0.39421 -0.38803 -0.37983 -0.37312 -0.36361 -0.34114 -0.31890 -0.31101 -0.25650 -0.24551 -0.23743 -0.23254 -0.19270 -0.05169 -0.03284 0.01579 0.03787 0.04778 0.05815 0.07172 0.08769 0.09422 0.09634 0.11344 0.11443 0.12127 0.13566 0.14104 0.14970 0.19811 0.21617 0.22982 0.24999 0.26136 0.26369 0.27428 0.28148 0.29256 0.31014 0.33004 0.34946 0.36447 0.37525 0.37673 0.38803 0.39470 0.40582 0.41167 0.41965 0.42516 0.43500 0.43610 0.45522 0.46186 0.46953 0.49540 0.50184 0.50902 0.51324 0.52588 0.53449 0.55502 0.56754 0.57085 0.57880 0.58685 0.59356 0.60160 0.60640 0.61861 0.62698 0.64233 0.65025 0.66024 0.67274 0.68601 0.71686 0.72936 0.74423 0.75610 0.77314 0.78325 0.79680 0.81378 0.82056 0.84450 0.85935 0.86383 0.86955 0.92299 0.97105 0.98043 0.99274 1.00317 1.02409 1.02740 1.03820 1.06331 1.06779 1.08890 1.10609 1.11578 1.13846 1.19483 1.19944 1.23810 1.26298 1.27260 1.31592 1.37561 1.39150 1.41649 1.42246 1.42934 1.44617 1.46523 1.47892 1.49273 1.51155 1.52100 1.52454 1.53229 1.54675 1.56600 1.58326 1.59873 1.61529 1.63169 1.64722 1.65561 1.66857 1.68258 1.71316 1.72863 1.75602 1.75899 1.77272 1.78394 1.80585 1.82175 1.82489 1.84779 1.88984 1.92147 1.93399 1.93761 1.94190 1.95107 1.95957 1.98764 1.99565 2.02817 2.06372 2.08109 2.10660 2.11875 2.13351 2.14486 2.15965 2.17906 2.22536 2.23445 2.24876 2.25915 2.32148 2.35007 2.35993 2.37102 2.39630 2.40762 2.42020 2.43071 2.47974 2.52257 2.55452 2.58396 2.60001 2.61100 2.63271 2.64478 2.65518 2.66077 2.67315 2.67711 2.68599 2.68766 2.71533 2.72400 2.75584 2.76079 2.76968 2.78115 2.78486 2.82416 2.83680 2.86991 2.89028 2.90264 2.93311 2.94601 2.97409 2.98466 3.00291 3.08015 3.11500 3.13804 3.19163 3.22759 3.28466 3.35095 3.37933 3.39321 3.48650 3.49561 3.59547 3.60753 3.63550 3.67039 3.69207 3.75387 3.78519 3.80789 3.97131 3.97771 4.00297 4.04250 4.08429 4.15137 4.15845 4.28640 4.56710 4.90945 4.92081 5.07137 5.34752 23.66325 23.92270 23.97168 24.03839 24.06168 24.06825 24.19673 24.23856 24.29390 24.32838 35.67902 35.89703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H H C C H H N C N C H H H -0.092730 -0.099918 -0.024413 -0.143397 -0.095932 -0.110228 0.109562 0.121964 0.108017 0.104851 0.107140 -0.022567 -0.057550 0.112510 0.099466 -0.384634 0.416039 -0.369310 -0.162000 0.120778 0.135938 0.126414 -0.00000 1.59284351e-01 1.34723047e+00 -3.14268713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4049 3.4243 -0.7988 3.5395 -60.4050 -65.9686 -73.1815 4.9506 -0.9335 1.5623 6.1134 0.5498 -6.6631 4.9506 -0.9335 1.5623 12.2102 10.3878 3.2676 3.6349 2.8243 -1.6399 4.6844 1.5957 -1.6901 -7.4227 -1897.9755 -644.5784 -130.5619 0.1583 4.4253 10.3032 5.0319 5.5591 -7.2212 -416.2572 -402.1963 -130.0171 1.6314 -0.2864 2.3547 0 -496.6393613 5.425E-9 5.984E-7 4.5451359,0.408731,-4.953867,3.6806307,-0.694054,1.1615351 C01 [X(C10H10N2)] 0.1592844 1.3472305 -0.3142687 -0.000000072 0.000000055 0.000000470 -0.000000220 0.000000048 0.000000064 0.000000585 0.000000343 0.000000045 -0.000000546 -0.000000108 0.000000380 0.000000336 0.000000253 0.000000598 0.000000162 0.000000265 0.000000673 -0.000000398 0.000000178 0.000000424 -0.000000144 -0.000000078 -0.000000007 0.000000462 -0.000000031 0.000000241 0.000000299 0.000000111 0.000000744 -0.000000156 0.000000099 0.000000834 -0.000000657 0.000000077 0.000000399 -0.000000030 0.000000187 -0.000001464 0.000000277 -0.000000561 -0.000001305 0.000000357 0.000000043 -0.000000541 -0.000000489 -0.000001612 -0.000000245 -0.000001053 0.000001049 -0.000000224 0.000002058 -0.000000865 -0.000000145 -0.000000889 0.000001415 -0.000000819 0.000000031 -0.000000235 -0.000000092 -0.000000106 -0.000000256 0.000000149 0.000000196 -0.000000379 -0.000000180 148.12040000000002 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;17;19;16;18;7;8;9;10;11;14;15;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0N0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7581,-1.1441,-.3935;-1.3754,-1.2325,-.3734;-.5934,-.1395,.0281;-1.2441,1.0334,.4329;-2.6313,1.1185,.4076;-3.3939,.0351,-.0117;-3.3459,-1.9992,-.7113;-.8671,-2.1465,-.6595;-.672,1.8732,.8107;-3.1175,2.033,.7316;-4.4764,.1043,-.0309;3.0218,.1091,-.0423;2.7904,-1.2222,.1761;3.9231,.6909,-.1555;3.5192,-2.0094,.3022;1.4535,-1.4762,.2261;.8565,-.3074,.0495;1.7814,.6975,-.1251;1.5629,2.0875,-.4691;2.42,2.4523,-1.0353;.6711,2.1843,-1.0886;1.4429,2.7136,.4198; Gaussian 16 GINC-DEV1 QSB14101 1-methyl-2-phenylimidazole ES64L-G16RevC.01 RM06L GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;17;19;16;18;7;8;9;10;11;14;15;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0N0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7581,-1.1441,-.3935;-1.3754,-1.2325,-.3734;-.5934,-.1395,.0281;-1.2441,1.0334,.4329;-2.6313,1.1185,.4076;-3.3939,.0351,-.0117;-3.3459,-1.9992,-.7113;-.8671,-2.1465,-.6595;-.672,1.8732,.8107;-3.1175,2.033,.7316;-4.4764,.1043,-.0309;3.0218,.1091,-.0423;2.7904,-1.2222,.1761;3.9231,.6909,-.1555;3.5192,-2.0094,.3022;1.4535,-1.4762,.2261;.8565,-.3074,.0495;1.7814,.6975,-.1251;1.5629,2.0875,-.4691;2.42,2.4523,-1.0353;.6711,2.1843,-1.0886;1.4429,2.7136,.4198; 1-methyl-2-phenylimidazole Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 1 1 12 12 1 1 14 12 14 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 2 0 2 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "1Me2PhIm1_optbbt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 17 18 19 19 19 2 6 7 3 8 4 17 5 9 6 10 11 13 14 18 15 16 17 18 19 20 21 22 1.3856 1.393 1.0853 1.4026 1.0843 1.401 1.4598 1.3901 1.0842 1.3896 1.0852 1.0849 1.3688 1.0787 1.3753 1.0802 1.3617 1.3243 1.3769 1.4486 1.0901 1.0901 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 13 3 3 16 12 12 17 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 17 17 17 18 18 18 19 19 19 19 19 19 6 7 7 3 8 8 4 17 17 5 9 9 6 10 10 5 11 11 14 18 18 15 16 16 17 16 18 18 17 19 19 20 21 22 21 22 22 120.3648 119.6344 120.0007 120.7144 121.1824 118.1018 118.4339 117.9266 123.5955 120.6247 120.2727 119.0515 120.3606 119.5504 120.083 119.4833 120.3019 120.2114 133.0385 105.8578 121.1003 127.8371 110.6852 121.4774 105.8478 123.4541 125.5512 110.9891 106.6177 124.1167 128.985 109.0135 110.093 111.8907 108.5582 108.4724 108.7419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D47 D48 D49 D50 6 6 7 7 2 2 7 7 1 1 8 8 2 2 17 17 2 2 4 4 3 3 9 9 4 4 10 10 14 14 18 18 13 13 14 14 12 15 13 13 3 3 16 16 12 12 12 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 16 16 17 17 17 17 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 6 6 6 6 13 13 13 13 18 18 18 18 16 16 17 17 18 18 18 18 19 19 19 19 19 19 3 8 3 8 5 11 5 11 4 17 4 17 5 9 5 9 16 18 16 18 6 10 6 10 1 11 1 11 15 16 15 16 17 19 17 19 17 17 3 18 12 19 12 19 20 21 22 20 21 22 -0.1121 179.457 179.7417 -0.6892 -0.8629 179.7987 179.2839 -0.0546 1.2347 178.9106 -178.3474 -0.6715 -1.4047 175.97 -178.9394 -1.5647 -27.0725 151.9884 150.4739 -30.4652 0.4552 179.5673 -176.9512 2.1609 0.6918 -179.9692 -178.4156 0.9234 1.0832 -179.0917 -179.6117 0.2135 0.0922 -174.2978 179.4991 5.109 -0.4411 179.397 179.6823 0.5007 -179.5394 -5.5157 -0.3787 173.645 23.5675 142.5476 -96.4082 -149.5111 -30.531 90.5132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00521 0.00911 0.01088 0.01560 0.01699 0.01796 0.01947 0.02213 0.02350 0.02463 0.02499 0.02604 0.02709 0.02831 0.04639 0.05645 0.05995 0.06021 0.10038 0.10735 0.10741 0.11165 0.11531 0.12125 0.12493 0.12680 0.14783 0.17319 0.17698 0.18141 0.19281 0.19388 0.19768 0.21943 0.24010 0.28757 0.30740 0.32984 0.33581 0.34335 0.34515 0.35336 0.35503 0.35589 0.35786 0.36201 0.36537 0.36724 0.37192 0.39554 0.40994 0.42217 0.44892 0.46920 0.47303 0.47703 0.48499 0.51679 0.56330 Angle between quadratic step and forces= 63.64 degrees. 1 2 0.00001027 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 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 D47 D48 D49 D50 2.61841 2.63237 2.05083 2.65058 2.04896 2.64759 2.75860 2.62687 2.04876 2.62596 2.05081 2.05020 2.58658 2.03851 2.59897 2.04125 2.57327 2.50250 2.60187 2.73738 2.06005 2.06007 2.06700 2.10076 2.08801 2.09441 2.10686 2.11503 2.06127 2.06706 2.05821 2.15715 2.10530 2.09915 2.07784 2.10069 2.08655 2.09584 2.08538 2.09966 2.09809 2.32196 1.84757 2.11360 2.23118 1.93182 2.12018 1.84739 2.15468 2.19128 1.93713 1.86083 2.16624 2.25121 1.90264 1.92148 1.95286 1.89470 1.89320 1.89790 -0.00196 3.13212 3.13709 -0.01203 -0.01506 3.13808 3.12909 -0.00095 0.02155 3.12258 -3.11275 -0.01172 -0.02452 3.07126 -3.12308 -0.02731 -0.47250 2.65270 2.62627 -0.53172 0.00794 3.13404 -3.08838 0.03771 0.01207 -3.14105 -3.11394 0.01612 0.01891 -3.12574 -3.13481 0.00373 0.00161 -3.04207 3.13285 0.08917 -0.00770 3.13107 3.13605 0.00874 -3.13355 -0.09627 -0.00661 3.03068 0.41133 2.48792 -1.68264 -2.60946 -0.53287 1.57975 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.61841 2.63237 2.05083 2.65058 2.04896 2.64759 2.75860 2.62687 2.04876 2.62596 2.05081 2.05020 2.58658 2.03852 2.59896 2.04125 2.57327 2.50250 2.60187 2.73738 2.06005 2.06007 2.06700 2.10076 2.08802 2.09441 2.10686 2.11503 2.06127 2.06706 2.05821 2.15715 2.10530 2.09915 2.07784 2.10069 2.08655 2.09585 2.08538 2.09966 2.09809 2.32195 1.84757 2.11360 2.23117 1.93182 2.12018 1.84739 2.15468 2.19128 1.93713 1.86083 2.16625 2.25121 1.90264 1.92148 1.95286 1.89470 1.89320 1.89791 -0.00196 3.13211 3.13708 -0.01203 -0.01506 3.13808 3.12910 -0.00095 0.02155 3.12258 -3.11275 -0.01172 -0.02452 3.07126 -3.12308 -0.02731 -0.47251 2.65269 2.62626 -0.53173 0.00794 3.13404 -3.08838 0.03771 0.01207 -3.14106 -3.11394 0.01612 0.01894 -3.12572 -3.13481 0.00372 0.00161 -3.04207 3.13283 0.08915 -0.00770 3.13106 3.13604 0.00874 -3.13355 -0.09627 -0.00661 3.03067 0.41132 2.48791 -1.68265 -2.60947 -0.53287 1.57974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000036 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.810373e-11 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 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 17 18 19 19 19 2 6 7 3 8 4 17 5 9 6 10 11 13 14 18 15 16 17 18 19 20 21 22 1.3856 1.393 1.0853 1.4026 1.0843 1.401 1.4598 1.3901 1.0842 1.3896 1.0852 1.0849 1.3688 1.0787 1.3753 1.0802 1.3617 1.3243 1.3769 1.4486 1.0901 1.0901 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 13 3 3 16 12 12 17 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 17 17 17 18 18 18 19 19 19 19 19 19 6 7 7 3 8 8 4 17 17 5 9 9 6 10 10 5 11 11 14 18 18 15 16 16 17 16 18 18 17 19 19 20 21 22 21 22 22 120.3648 119.6344 120.0007 120.7144 121.1824 118.1018 118.4339 117.9266 123.5955 120.6247 120.2727 119.0515 120.3606 119.5504 120.083 119.4833 120.3019 120.2114 133.0385 105.8578 121.1003 127.8371 110.6852 121.4774 105.8478 123.4541 125.5512 110.9891 106.6177 124.1167 128.985 109.0135 110.093 111.8907 108.5582 108.4724 108.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 6 6 7 7 2 2 7 7 1 1 8 8 2 2 17 17 2 2 4 4 3 3 9 9 4 4 10 10 14 14 18 18 13 13 14 14 12 15 13 13 3 3 16 16 12 12 12 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 16 16 17 17 17 17 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 6 6 6 6 13 13 13 13 18 18 18 18 16 16 17 17 18 18 18 18 19 19 19 19 19 3 8 3 8 5 11 5 11 4 17 4 17 5 9 5 9 16 18 16 18 6 10 6 10 1 11 1 11 15 16 15 16 17 19 17 19 17 17 3 18 12 19 12 19 20 21 22 20 21 -0.1121 179.457 179.7417 -0.6892 -0.8629 179.7987 179.2839 -0.0546 1.2347 178.9106 -178.3474 -0.6715 -1.4047 175.97 -178.9394 -1.5647 -27.0725 151.9884 150.4739 -30.4652 0.4552 179.5673 -176.9512 2.1609 0.6918 -179.9692 -178.4156 0.9234 1.0832 -179.0917 -179.6117 0.2135 0.0922 -174.2978 179.4991 5.109 -0.4411 179.397 179.6823 0.5007 -179.5394 -5.5157 -0.3787 173.645 23.5675 142.5476 -96.4082 -149.5111 -30.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.385602 0.000000 2.423337 1.402628 0.000000 2.777860 2.408669 1.401047 0.000000 2.403498 2.777433 2.424764 1.390079 0.000000 1.392992 2.410746 2.806173 2.411634 1.389600 0.000000 1.085251 2.141200 3.403124 3.863092 3.388537 2.151738 0.000000 2.156674 1.084261 2.139092 3.383372 3.861465 3.400496 2.483686 0.000000 3.860850 3.397439 2.160968 1.084156 2.138074 3.385867 4.945929 4.284609 0.000000 3.389516 3.862544 3.403763 2.144316 1.085241 2.149551 4.288665 4.946460 2.452032 0.000000 2.154655 3.394161 3.891089 3.395071 2.150645 1.084921 2.483035 4.299766 4.279213 2.479553 0.000000 5.924566 4.609240 3.624430 4.390626 5.760092 6.416160 6.740919 4.537890 4.181302 6.480033 7.498212 0.000000 5.578203 4.201959 3.555913 4.629347 5.909949 6.313607 6.248663 3.863979 4.687469 6.768180 7.389821 1.368762 0.000000 6.932670 5.641058 4.595919 5.211856 6.592466 7.347739 7.770720 5.590279 4.842130 7.222085 8.420924 1.078736 2.247802 0.000000 6.374749 5.001787 4.526101 5.653753 6.901008 7.215930 6.939563 4.492657 5.735800 7.782766 8.277028 2.203224 1.080182 2.768389 0.000000 4.269890 2.902058 2.452758 3.690272 4.842658 5.083120 4.918028 2.572769 4.009767 5.784844 6.142358 2.246003 1.361713 3.307640 2.134749 0.000000 3.736504 2.452802 1.459788 2.521363 3.785011 4.264612 4.593611 2.618375 2.769632 4.662135 5.349409 2.206873 2.143088 3.231510 3.170283 1.324265 0.000000 4.906149 3.708398 2.522686 3.094808 4.464673 5.218757 5.822813 3.922833 2.877010 5.149463 6.286607 1.375313 2.189468 2.141921 3.244939 2.226115 1.376852 0.000000 5.396236 4.434560 3.139509 3.131072 4.393052 5.384342 6.391869 4.885497 2.584223 4.832236 6.371684 2.494915 3.588462 2.760380 4.605086 3.632512 2.550201 1.448558 0.000000 6.337040 5.331143 4.114499 4.194563 5.420068 6.379035 7.291527 5.665262 3.647388 5.827695 7.354103 2.615062 3.886644 2.477069 4.785758 4.237668 3.352188 2.077409 1.090131 0.000000 4.829125 4.046521 2.871629 2.703238 3.779006 4.722629 5.812090 4.615840 2.346947 4.205946 5.651770 3.305545 4.206498 3.698157 5.256694 3.967310 2.745573 2.090872 1.090145 1.770102 0.000000 5.761163 4.913625 3.527067 3.169061 4.375366 5.545716 6.813383 5.488307 2.309020 4.621424 6.484596 3.080524 4.167185 3.251751 5.160577 4.194268 3.099578 2.115709 1.093811 1.772124 1.775133 0.000000 2.2313447 0.6575252 0.5251871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -496.639361348854 -496.639361349 1 4.946723726024e+02 -2.444414099335e+03 8.078439551426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684180118 LenY= 2684096733 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9861 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=753061798. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.42D-14 1.45D-09 XBig12= 3.81D+02 1.57D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.42D-14 1.45D-09 XBig12= 6.74D+01 1.38D+00. 66 vectors produced by pass 2 Test12= 1.42D-14 1.45D-09 XBig12= 7.45D-01 8.02D-02. 66 vectors produced by pass 3 Test12= 1.42D-14 1.45D-09 XBig12= 6.34D-03 7.33D-03. 66 vectors produced by pass 4 Test12= 1.42D-14 1.45D-09 XBig12= 1.96D-05 3.49D-04. 63 vectors produced by pass 5 Test12= 1.42D-14 1.45D-09 XBig12= 3.91D-08 1.50D-05. 16 vectors produced by pass 6 Test12= 1.42D-14 1.45D-09 XBig12= 5.60D-11 4.96D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 1.45D-09 XBig12= 7.90D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 412 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.259 -1.630 121.511 0.651 7.639 61.053 330.403 -4.245 244.681 2.232 20.526 106.897 (Enter /opt/software/gaussian/g16/l716.exe) PT7245.400S Wed Nov 1 16:18:39 2023 -10.06917 -10.05850 -10.05694 -10.05644 -10.05435 -10.05361 -10.05044 -0.98387 -0.85484 -0.82668 -0.74622 -0.71635 -0.70130 -0.67717 -0.58817 -0.58223 -0.55135 -0.52813 -0.50145 -0.46471 -0.44644 -0.43203 -0.42318 -0.40176 -0.39421 -0.38803 -0.37983 -0.37312 -0.36361 -0.34114 -0.31890 -0.31101 -0.25650 -0.24551 -0.23743 -0.23254 -0.19270 -0.05169 -0.03284 0.01579 0.03787 0.04778 0.05815 0.07172 0.08769 0.09422 0.09634 0.11344 0.11443 0.12127 0.13566 0.14104 0.14970 0.19811 0.21617 0.22982 0.24999 0.26136 0.26369 0.27428 0.28148 0.29256 0.31014 0.33004 0.34946 0.36447 0.37525 0.37673 0.38803 0.39470 0.40582 0.41167 0.41965 0.42516 0.43500 0.43610 0.45522 0.46186 0.46953 0.49540 0.50184 0.50902 0.51324 0.52588 0.53449 0.55502 0.56754 0.57085 0.57880 0.58685 0.59356 0.60160 0.60640 0.61861 0.62698 0.64233 0.65025 0.66024 0.67274 0.68601 0.71686 0.72936 0.74423 0.75610 0.77314 0.78325 0.79680 0.81378 0.82056 0.84450 0.85935 0.86383 0.86955 0.92299 0.97105 0.98043 0.99274 1.00317 1.02409 1.02740 1.03820 1.06331 1.06779 1.08890 1.10609 1.11578 1.13846 1.19483 1.19944 1.23810 1.26298 1.27260 1.31592 1.37561 1.39150 1.41649 1.42246 1.42934 1.44617 1.46523 1.47892 1.49273 1.51155 1.52100 1.52454 1.53229 1.54675 1.56600 1.58326 1.59873 1.61529 1.63169 1.64722 1.65561 1.66857 1.68258 1.71316 1.72863 1.75602 1.75899 1.77272 1.78394 1.80585 1.82175 1.82489 1.84779 1.88984 1.92147 1.93399 1.93761 1.94190 1.95107 1.95957 1.98763 1.99565 2.02817 2.06372 2.08109 2.10660 2.11875 2.13350 2.14486 2.15965 2.17906 2.22536 2.23445 2.24876 2.25915 2.32148 2.35007 2.35993 2.37102 2.39630 2.40762 2.42020 2.43071 2.47974 2.52257 2.55451 2.58396 2.60001 2.61100 2.63271 2.64478 2.65518 2.66077 2.67315 2.67711 2.68599 2.68766 2.71533 2.72400 2.75584 2.76079 2.76968 2.78115 2.78486 2.82416 2.83680 2.86991 2.89028 2.90264 2.93311 2.94601 2.97409 2.98466 3.00291 3.08015 3.11500 3.13804 3.19163 3.22759 3.28466 3.35095 3.37933 3.39321 3.48650 3.49561 3.59547 3.60753 3.63550 3.67039 3.69207 3.75387 3.78519 3.80789 3.97131 3.97771 4.00297 4.04250 4.08429 4.15137 4.15845 4.28640 4.56710 4.90945 4.92081 5.07137 5.34752 23.66325 23.92270 23.97168 24.03839 24.06168 24.06825 24.19673 24.23856 24.29390 24.32838 35.67902 35.89703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H H C C H H N C N C H H H -0.092730 -0.099916 -0.024413 -0.143399 -0.095934 -0.110227 0.109562 0.121963 0.108018 0.104851 0.107140 -0.022568 -0.057550 0.112510 0.099467 -0.384633 0.416039 -0.369310 -0.162000 0.120778 0.135938 0.126414 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 17 18 19 C C C C C C C C N C N C 0.016832 0.022048 -0.024413 -0.035381 0.008918 -0.003087 0.089941 0.041916 -0.384633 0.416039 -0.369310 0.221130 0.00000 1.59279031e-01 1.34722051e+00 -3.14272154e-01 1.84259344e+02 -1.63043722e+00 1.21510588e+02 6.51281643e-01 7.63872459e+00 6.10532352e+01 -6.5354 -5.7650 -0.0004 0.0002 0.0004 1.4815 56.1573 103.2419 144.1117 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 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|A|A|A 56.1526 103.2417 144.1111 201.9677 222.9883 285.8523 318.6166 361.9556 416.3253 467.7117 530.4642 629.8936 633.9142 679.3466 708.1563 711.1061 723.7375 729.3830 781.9279 849.3156 853.9079 918.1870 923.1820 976.3807 996.0048 1019.5752 1040.9918 1055.8474 1078.0685 1101.2908 1106.3410 1132.3285 1179.4927 1180.2592 1201.6987 1276.4617 1317.2125 1329.9951 1376.5122 1379.8530 1430.2933 1460.8314 1473.4691 1479.6900 1500.6510 1514.9607 1532.4401 1570.3832 1631.6773 1661.7943 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