Gaussian 09 GINC-KIMIK2112 EGARCIAP opt freq EM64L-G09RevD.01 6-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 17 17 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 98.03699999999999 1 1 AuxInfo=1/0/N:1;6;13;2;3;10;17;4;5;7;8;9;11;12;14;15;16/rA:17nC0N0O0H0H0C0H0H0H0O0H0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0756,-.3684,.2033;.8492,.5018,.1092;2.0352,.0014,.9218;2.8542,-.0272,.2424;2.2044,.7023,1.5753;-1.3631,-.1151,-.5076;-1.5013,-.9408,-1.216;-1.2931,.8129,-1.0798;.0503,-1.2732,.8006;3.9301,-.0344,-.6449;3.9407,.4857,-1.4563;4.5675,-.7531,-.7214;-3.8506,.1241,-.2925;-3.9822,-.6811,-.9848;-4.6712,.1419,.394;-3.8119,1.0506,-.8262;-2.536,-.0762,.4841; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2013.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=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 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 14 16 1 1 12 1 1 1 16 1 1 12 1 1 1 16 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 2 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 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 /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 13 2 6 9 3 4 5 10 7 8 17 11 12 14 15 16 17 1.2734 1.4923 1.0914 1.5223 1.0645 0.9731 1.3946 1.0967 1.0925 1.5364 0.9639 0.9637 1.07 1.07 1.07 1.54 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 14 14 14 15 15 16 6 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 17 6 9 9 3 4 5 5 7 8 17 8 17 17 11 12 12 15 16 17 16 17 17 13 118.3836 121.5455 120.0619 107.5608 105.5141 104.901 108.3078 106.7783 109.7804 110.8149 108.0175 109.8612 111.4399 122.7719 124.3817 109.1632 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.2351 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 A24 A25 3 3 4 4 10 10 7 7 -1 -2 180.455 estimate D2E/DX2|estimate D2E/DX2 178.6437 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 7 8 14 15 16 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 13 13 13 2 2 6 6 6 6 6 6 3 3 10 10 10 10 17 17 17 17 17 17 3 3 7 8 17 7 8 17 4 5 11 12 11 12 13 13 13 6 6 6 179.8654 0.9582 119.9961 3.1401 -120.3839 -61.0801 -177.9361 58.5399 123.4953 -122.2237 20.7685 -135.7276 -90.8101 112.6939 -177.5054 -59.751 59.9301 59.4387 179.4387 -60.5613 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 3.00e-01 1.00e-07 1.00e-06 71 102 0.10000e-02 0.10000e-05 F 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 183 RedAO= T EigKep= 4.94D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Berny optimization. local minimum Step number 19 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00215 0.00263 0.00420 0.00539 0.00656 0.02238 0.02538 0.03803 0.05166 0.05372 0.06342 0.07058 0.07730 0.09971 0.10145 0.10233 0.11903 0.13282 0.13797 0.14323 0.15937 0.16024 0.16177 0.16629 0.16986 0.20599 0.23002 0.23695 0.27063 0.30832 0.32424 0.32684 0.33992 0.34499 0.34672 0.37189 0.37232 0.37733 0.38775 0.43156 0.52787 0.54633 0.54685 0.79498 -9.67297341e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.40033 2.83652 2.06071 2.86030 2.02286 1.84016 2.61186 2.08718 2.07737 2.63310 1.82192 1.82162 2.07343 2.05739 2.07256 2.68785 2.06565 2.15137 2.06611 1.87759 1.84298 1.83663 1.89367 1.87189 1.93301 1.84054 1.88638 1.95577 1.97389 2.13715 2.16043 1.90579 1.91114 1.91345 1.93303 1.91091 1.85893 1.93555 1.97299 3.15484 3.11770 -3.11591 0.03727 1.78792 -0.26675 -2.40798 -1.36470 2.86383 0.72260 2.26838 -2.01341 0.35096 -2.33788 -1.60533 1.98901 -3.09872 -1.06784 1.06965 1.06183 3.13858 -1.06675 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 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 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00012 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00011 0.00006 0.00006 -0.00004 0.00007 -0.00006 0.00000 -0.00004 -0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00018 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00010 0.00002 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00003 0.00010 0.00011 0.00043 -0.00034 0.00044 -0.00033 0.00024 0.00021 0.00023 -0.00004 -0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00008 0.00011 0.00000 -0.00028 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00005 -0.00005 -0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00004 0.00009 -0.00007 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00009 -0.00012 0.00006 0.00024 0.00020 0.00026 0.00024 0.00003 0.00009 0.00007 -0.00004 -0.00006 0.00012 -0.00002 0.00020 0.00007 -0.00015 -0.00015 -0.00013 0.00003 0.00003 0.00002 0.00000 0.00004 -0.00001 0.00020 0.00010 -0.00001 -0.00026 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00003 0.00008 0.00002 0.00002 -0.00010 0.00001 -0.00005 -0.00006 0.00004 0.00001 0.00002 0.00002 0.00028 -0.00001 0.00003 0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00002 -0.00003 0.00006 -0.00002 0.00008 0.00027 0.00025 0.00029 0.00027 0.00007 0.00012 0.00009 0.00006 0.00005 0.00054 -0.00036 0.00064 -0.00026 0.00008 0.00006 0.00011 -0.00001 -0.00002 -0.00002 2.40033 2.83655 2.06069 2.86049 2.02297 1.84015 2.61159 2.08719 2.07737 2.63312 1.82191 1.82161 2.07342 2.05739 2.07256 2.68784 2.06553 2.15139 2.06620 1.87761 1.84299 1.83653 1.89369 1.87184 1.93295 1.84059 1.88639 1.95579 1.97392 2.13743 2.16043 1.90583 1.91116 1.91349 1.93300 1.91094 1.85889 1.93553 1.97297 3.15490 3.11768 -3.11583 0.03754 1.78816 -0.26645 -2.40771 -1.36462 2.86394 0.72269 2.26845 -2.01337 0.35151 -2.33824 -1.60468 1.98875 -3.09864 -1.06779 1.06976 1.06182 3.13856 -1.06677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.000948 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.695019e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 13 2 6 9 3 4 5 10 7 8 17 11 12 14 15 16 17 1.2702 1.501 1.0905 1.5136 1.0705 0.9738 1.3821 1.1045 1.0993 1.3934 0.9641 0.964 1.0972 1.0887 1.0968 1.4223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 14 14 14 15 15 16 6 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 17 6 9 9 3 4 5 5 7 8 17 8 17 17 11 12 12 15 16 17 16 17 17 13 118.353 123.2642 118.3796 107.5781 105.5948 105.2312 108.4994 107.2512 110.7532 105.4554 108.0814 112.0574 113.0958 122.4497 123.7836 109.1938 109.5 109.6328 110.7545 109.4872 106.5088 110.8988 113.0442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 3 4 10 7 -1 180.7591 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 7 8 14 15 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 13 13 2 2 6 6 6 6 6 6 3 3 10 10 10 10 17 17 17 17 17 3 3 7 8 17 7 8 17 4 5 11 12 11 12 13 13 13 6 6 -178.5288 2.1356 102.4401 -15.2835 -137.9668 -78.1913 164.0851 41.4018 129.9688 -115.36 20.1088 -133.9509 -91.9784 113.9619 -177.5435 -61.183 61.2865 60.8387 179.8273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0058817069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.03699999999999 AuxInfo=1/0/N:1;6;13;2;3;10;17;4;5;7;8;9;11;12;14;15;16/rA:17nC0N0O0H0H0C0H0H0H0O0H0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0756,-.3684,.2033;.8492,.5018,.1092;2.0352,.0014,.9218;2.8542,-.0271,.2424;2.2044,.7023,1.5753;-1.3631,-.1151,-.5076;-1.5013,-.9408,-1.216;-1.2931,.8129,-1.0799;.0503,-1.2732,.8006;3.9301,-.0344,-.6449;3.9407,.4857,-1.4563;4.5675,-.7531,-.7214;-3.8506,.1241,-.2925;-3.9822,-.6811,-.9848;-4.6712,.1419,.394;-3.8119,1.0506,-.8262;-2.536,-.0762,.4841; 0.000000 1.273383 0.000000 2.260207 1.522273 0.000000 2.949905 2.077846 1.064533 0.000000 2.868306 2.006522 0.973118 1.652573 0.000000 1.492336 2.378084 3.688493 4.284349 4.211096 0.000000 2.091581 3.059803 4.238502 4.683199 4.921728 1.096698 0.000000 2.127026 2.469823 3.967694 4.433268 4.392515 1.092539 1.771328 0.000000 1.091404 2.065637 2.361980 3.118678 3.023686 2.247225 2.566039 3.113268 0.000000 4.108135 3.216788 2.458950 1.394560 2.906870 5.295550 5.536069 5.309272 4.321674 0.000000 4.428843 3.465268 3.085630 2.080651 3.500354 5.421320 5.630990 5.257441 4.829339 0.963892 0.000000 4.749957 4.011277 3.111616 2.095559 3.602421 5.968650 6.091875 6.076791 4.795062 0.963700 1.570875 0.000000 3.839104 4.732063 6.010994 6.727804 6.362836 2.508244 2.739706 2.763245 4.285311 7.790271 7.886012 8.474570 0.000000 4.095133 5.092954 6.348941 6.976331 6.836721 2.721687 2.505067 3.077733 4.449536 7.945887 8.022143 8.554033 1.070000 0.000000 4.627731 5.539465 6.728584 7.528818 6.998784 3.438393 3.716497 3.746229 4.945703 8.665574 8.815096 9.348747 1.070000 1.747303 0.000000 4.127150 4.785647 6.192346 6.836707 6.487251 2.730795 3.075152 2.542716 4.791972 7.819751 7.798622 8.572005 1.070000 1.747303 1.747303 0.000000 2.493451 3.454575 4.592683 5.395781 4.926188 1.536447 2.169875 2.186658 2.867266 6.563978 6.784365 7.236760 1.540000 2.148263 2.148263 2.148263 0.000000 9.9648251 0.6787128 0.6547009 -10.51632 -10.45344 -1.43191 -1.34753 -1.22456 -1.20009 -0.99187 -0.90742 -0.89618 -0.85640 -0.85073 -0.83507 -0.76138 -0.71845 -0.69740 -0.67461 -0.66968 -0.63635 -0.62477 -0.61089 -0.60363 -0.58999 -0.54185 -0.47949 -0.14334 -0.11505 -0.07907 -0.04150 -0.03146 -0.02744 -0.00919 -0.00347 0.01148 0.01741 0.01942 0.03248 0.04399 0.05048 0.05342 0.06910 0.07535 0.08665 0.09397 0.10297 0.10932 0.11318 0.13060 0.13468 0.14764 0.15457 0.16633 0.16853 0.17982 0.18847 0.19067 0.20771 0.22107 0.22451 0.23699 0.24378 0.25091 0.25874 0.27128 0.28342 0.30818 0.31849 0.35921 0.41953 0.56463 0.59150 0.61698 0.63952 0.65023 0.66550 0.69731 0.74044 0.77399 0.80489 0.82234 0.83155 0.86321 0.87133 0.89398 0.90237 0.92301 0.93305 0.94708 0.95600 0.98424 0.99093 1.00348 1.02374 1.03694 1.06892 1.07309 1.11897 1.13463 1.14887 1.19880 1.21912 1.24850 1.27049 1.33468 1.34125 1.36815 1.38111 1.38323 1.40914 1.42497 1.44838 1.46547 1.50909 1.54920 1.56592 1.61943 1.64295 1.71643 1.72266 1.78502 1.81274 1.84347 1.84779 1.85655 1.90715 1.93837 1.98141 2.01531 2.05233 2.06853 2.09392 2.11564 2.12050 2.14209 2.20087 2.20942 2.23456 2.32429 2.34260 2.37100 2.43049 2.47081 2.48118 2.49889 2.52149 2.53865 2.56250 2.59463 2.63419 2.64360 2.66041 2.66737 2.71117 2.72549 2.80922 2.81716 2.82907 2.84598 2.87629 2.89682 2.94032 2.94347 3.21240 3.26200 3.28823 3.30463 3.38081 3.39217 3.40839 3.44824 3.47274 3.62081 3.95329 4.15875 4.19559 4.27868 4.40096 4.50644 4.54992 8.1362 -0.7120 -1.8325 8.3704 14.3991 -38.8288 -33.5003 -1.7406 0.7561 1.5122 33.7091 -19.5188 -14.1903 -1.7406 0.7561 1.5122 130.6855 -3.0730 1.9821 15.3457 -8.2836 -45.5412 33.3717 5.4437 -0.0803 3.5896 -676.1591 -70.3799 -108.3278 -104.6314 -157.1034 -4.7448 0.8530 -13.2016 4.9673 -267.2256 -220.5113 -26.5616 12.2906 0.0897 17.6488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.03699999999999 AuxInfo=1/0/N:1;6;13;2;3;10;17;4;5;7;8;9;11;12;14;15;16/rA:17nC0N0O0H0H0C0H0H0H0O0H0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1487,-.2374,.2043;.8481,.522,-.0034;1.9818,.0387,.8754;2.8298,-.05,.2283;2.1465,.765,1.5028;-1.4069,.0082,-.5766;-1.4485,-.7509,-1.3778;-1.3851,1.0011,-1.0481;-.1393,-1.0521,.9291;3.9336,-.133,-.5994;3.9859,.3353,-1.4405;4.5334,-.8874,-.6189;-3.7328,.0072,-.2511;-3.8942,-.753,-1.0257;-4.4579,-.1301,.5494;-3.8523,1.0071,-.6855;-2.4469,-.1395,.3388; 0.000000 1.270202 0.000000 2.250705 1.513605 0.000000 2.984535 2.075576 1.070453 0.000000 2.821201 2.003411 0.973769 1.659993 0.000000 1.501019 2.382722 3.686754 4.312847 4.186101 0.000000 2.110987 2.963738 4.179416 4.623310 4.849793 1.104488 0.000000 2.151950 2.511620 3.995237 4.527639 4.362979 1.099296 1.783821 0.000000 1.090480 2.078954 2.385712 3.211065 2.975872 2.235669 2.669601 3.110748 0.000000 4.162011 3.210083 2.452408 1.382135 2.901630 5.342377 5.473118 5.456766 4.446295 0.000000 4.486481 3.456290 3.077012 2.066347 3.497298 5.471287 5.542261 5.426319 4.955512 0.964118 0.000000 4.798219 3.993352 3.098659 2.078751 3.595731 6.007581 6.031465 6.227338 4.925234 0.963959 1.571568 0.000000 3.621186 4.616421 5.824667 6.580386 6.182040 2.348648 2.657476 2.671103 3.927903 7.675629 7.816719 8.322668 0.000000 3.975882 5.016015 6.226447 6.876017 6.722260 2.639729 2.470925 3.061487 4.243886 7.863919 7.965727 8.438568 1.097211 0.000000 4.324278 5.374397 6.450109 7.295212 6.732650 3.255122 3.627087 3.643253 4.432210 8.469760 8.687555 9.098480 1.088723 1.785131 0.000000 4.007088 4.774327 6.116395 6.826629 6.390082 2.643810 3.057442 2.493676 4.542402 7.869394 7.903058 8.597318 1.096752 1.793148 1.784614 0.000000 2.304185 3.378113 4.464628 5.278640 4.824192 1.393376 2.077803 2.086062 2.550759 6.449122 6.691201 7.085318 1.422350 2.081588 2.021998 2.082998 0.000000 10.8635951 0.6999664 0.6767715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 17 MxSgA2= 17. 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. NBasis= 183 RedAO= T EigKep= 5.50D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 17 MxSgA2= 17. 1 3.20104008e+00 -2.80109031e-01 -7.20962237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 8 1 1 6 1 1 1 8 1 1 6 1 1 1 8 -0.003445365 -0.001524525 0.015399349 -0.002040358 -0.000204647 -0.000008826 -0.002755257 -0.001082961 -0.003647181 0.001207723 -0.000124600 -0.000678575 -0.000811260 0.000806985 0.000606075 -0.045372257 0.004293574 0.019961115 -0.002521526 -0.001692012 0.001026319 -0.003105083 0.003038489 0.002145900 -0.001544452 0.000608682 0.000038487 -0.000637951 0.000074591 0.000169980 0.000188283 0.000057106 -0.000003232 0.000119678 -0.000111004 0.000085063 0.049021514 -0.006792828 0.018178624 0.000043159 -0.014111260 -0.009012968 -0.002504239 -0.001260879 0.016549665 0.003175352 0.015196384 -0.006080646 0.010982040 0.002828907 -0.054729149 0.054729149 0.013675130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -400.314966371312 -400.314967631989 -0.000001260677 -400.314967739321 -0.000000107332 -400.314967747573 -0.000000008252 -400.314967750788 -0.000000003216 -400.314967750983 -0.000000000194 -400.314967751021 -0.000000000038 -400.314967751020 0.000000000001 -400.314967751 8 3.967765411429e+02 -1.551738844017e+03 4.421744190913e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=286704005. IVT= 121613 IEndB= 121613 NGot= 2952790016 MDV= 2669200672 LenX= 2669200672 LenY= 2669166742 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. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2590.600S Fri Dec 6 11:16:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N O H H C H H H O H H C H H H O -0.072759 -0.109958 -0.409779 0.575875 0.457621 -0.122956 0.193485 0.193492 0.238338 -0.773311 0.429467 0.436380 -0.204560 0.165724 0.201207 0.168552 -0.366818 1.00000 -10.51404 -10.45567 -1.43026 -1.34816 -1.28797 -1.20145 -0.99802 -0.90581 -0.89334 -0.85630 -0.85024 -0.83028 -0.76169 -0.72447 -0.71977 -0.69887 -0.68091 -0.63712 -0.63040 -0.60985 -0.59596 -0.58600 -0.54581 -0.48177 -0.13183 -0.10950 -0.07682 -0.04216 -0.03028 -0.02598 -0.00864 0.00407 0.01179 0.01859 0.01963 0.03499 0.04228 0.04904 0.05642 0.06905 0.07614 0.08518 0.09380 0.10779 0.11440 0.12016 0.14517 0.15221 0.15580 0.16778 0.17032 0.18037 0.18227 0.19555 0.20237 0.21111 0.21699 0.22087 0.23518 0.24076 0.25477 0.26490 0.26918 0.28266 0.31536 0.31914 0.36767 0.41965 0.56424 0.60781 0.62037 0.64300 0.66207 0.67355 0.70829 0.73661 0.78897 0.81058 0.82637 0.84581 0.86222 0.86651 0.89378 0.90282 0.92315 0.93204 0.93804 0.96262 0.98446 0.99269 1.00364 1.02237 1.04343 1.05755 1.06806 1.11471 1.13453 1.14846 1.18607 1.21227 1.24486 1.27436 1.33083 1.34224 1.36179 1.38274 1.39326 1.40927 1.42753 1.44254 1.48271 1.52600 1.56344 1.59176 1.62870 1.66828 1.73785 1.76010 1.78738 1.84054 1.86230 1.91780 1.94038 1.96764 1.99581 2.01486 2.01583 2.04367 2.07262 2.07975 2.10733 2.11729 2.15224 2.19031 2.20986 2.24520 2.31818 2.36500 2.39738 2.45089 2.47867 2.47972 2.52472 2.54764 2.56503 2.58331 2.61176 2.63743 2.65252 2.67470 2.68354 2.72247 2.73881 2.77832 2.81736 2.82656 2.85614 2.90176 2.93301 2.95758 3.00751 3.21189 3.22133 3.25351 3.30698 3.37098 3.39125 3.39812 3.43284 3.45085 3.62338 3.96895 4.19524 4.21104 4.30929 4.40843 4.51085 4.59524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N O H H C H H H O H H C H H H O -0.082195 -0.148193 -0.402583 0.576715 0.454842 -0.075984 0.186886 0.188517 0.242046 -0.771170 0.430648 0.436454 -0.203980 0.155138 0.190904 0.158123 -0.336168 1.00000 3.11205099e+00 -2.29655404e-01 -4.81659102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9100 -0.5837 -1.2243 8.0255 12.4766 -38.7973 -33.5988 -2.6267 -0.7201 1.9467 32.4498 -18.8241 -13.6256 -2.6267 -0.7201 1.9467 142.3328 -2.5551 6.2342 16.1285 -16.4277 -38.8001 30.1604 4.2023 2.3404 5.1287 -722.0277 -68.3211 -104.9592 -114.8086 -169.5459 -11.2339 1.6465 -20.7313 5.1284 -251.9700 -215.0280 -25.9756 13.5555 -0.4830 15.4358 0 -400.3149678 4.547E-9 1.687E-5 24.1256033,-13.9952718,-10.1303314,-1.9528599,-0.5353877,1.4472992 C01 [X(C3H10N1O3)] 3.1033373 -0.2276186 -0.4229653 -0.000006327 -0.000004534 -0.000004451 -0.000012309 0.000019569 -0.000013604 0.000016690 0.000012930 0.000027710 0.000038570 -0.000011653 -0.000026583 -0.000004998 0.000034617 -0.000019270 -0.000000912 -0.000008167 0.000001151 0.000000539 -0.000025620 0.000008823 0.000002485 -0.000014687 -0.000024765 0.000001361 0.000030300 0.000025916 -0.000039094 0.000005448 0.000006142 0.000015737 -0.000035172 -0.000008306 -0.000001850 -0.000010734 0.000016719 -0.000001231 0.000002907 -0.000004866 0.000000658 -0.000019436 0.000016340 0.000002608 0.000016812 0.000009593 0.000001548 -0.000004391 -0.000018290 -0.000013476 0.000011811 0.000007738 98.03699999999999 AuxInfo=1/0/N:1;6;13;2;3;10;17;4;5;7;8;9;11;12;14;15;16/rA:17nC0N0O0H0H0C0H0H0H0O0H0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1487,-.2374,.2043;.8481,.522,-.0034;1.9818,.0387,.8754;2.8298,-.05,.2283;2.1465,.765,1.5028;-1.4069,.0082,-.5766;-1.4485,-.7509,-1.3778;-1.3851,1.0011,-1.0481;-.1393,-1.0521,.9291;3.9336,-.133,-.5994;3.9859,.3353,-1.4405;4.5334,-.8874,-.6189;-3.7328,.0072,-.2511;-3.8942,-.753,-1.0257;-4.4579,-.1301,.5494;-3.8523,1.0071,-.6855;-2.4469,-.1395,.3388; Gaussian 09 GINC-KIMIK2112 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.03699999999999 AuxInfo=1/0/N:1;6;13;2;3;10;17;4;5;7;8;9;11;12;14;15;16/rA:17nC0N0O0H0H0C0H0H0H0O0H0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1487,-.2374,.2043;.8481,.522,-.0034;1.9818,.0387,.8754;2.8298,-.05,.2283;2.1465,.765,1.5028;-1.4069,.0082,-.5766;-1.4485,-.7509,-1.3778;-1.3851,1.0011,-1.0481;-.1393,-1.0521,.9291;3.9336,-.133,-.5994;3.9859,.3353,-1.4405;4.5334,-.8874,-.6189;-3.7328,.0072,-.2511;-3.8942,-.753,-1.0257;-4.4579,-.1301,.5494;-3.8523,1.0071,-.6855;-2.4469,-.1395,.3388; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 14 16 1 1 12 1 1 1 16 1 1 12 1 1 1 16 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 2 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-2014.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 13 2 6 9 3 4 5 10 7 8 17 11 12 14 15 16 17 1.2702 1.501 1.0905 1.5136 1.0705 0.9738 1.3821 1.1045 1.0993 1.3934 0.9641 0.964 1.0972 1.0887 1.0968 1.4223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 14 14 14 15 15 16 6 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 17 6 9 9 3 4 5 5 7 8 17 8 17 17 11 12 12 15 16 17 16 17 17 13 118.353 123.2642 118.3796 107.5781 105.5948 105.2312 108.4994 107.2512 110.7532 105.4554 108.0814 112.0574 113.0958 122.4497 123.7836 109.1938 109.5 109.6328 110.7545 109.4872 106.5088 110.8988 113.0442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 3 3 4 4 10 10 7 7 -1 -2 180.7591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.631 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 7 8 14 15 16 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 13 13 13 2 2 6 6 6 6 6 6 3 3 10 10 10 10 17 17 17 17 17 17 3 3 7 8 17 7 8 17 4 5 11 12 11 12 13 13 13 6 6 6 -178.5288 2.1356 102.4401 -15.2835 -137.9668 -78.1913 164.0851 41.4018 129.9688 -115.36 20.1088 -133.9509 -91.9784 113.9619 -177.5435 -61.183 61.2865 60.8387 179.8273 -61.1202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00069 0.00177 0.00219 0.00423 0.00553 0.00772 0.02347 0.02784 0.02998 0.03413 0.03826 0.04561 0.05238 0.06335 0.07277 0.08756 0.08844 0.09440 0.10243 0.10502 0.11156 0.11813 0.13482 0.13893 0.14847 0.17232 0.18588 0.19394 0.21188 0.23734 0.30291 0.30818 0.31779 0.33029 0.33476 0.33660 0.35790 0.35881 0.39169 0.42014 0.44358 0.51184 0.54852 0.55563 0.74791 Angle between quadratic step and forces= 66.74 degrees. 1 2 0.00030877 0.00000025 0.00000031 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.40033 2.83652 2.06071 2.86030 2.02286 1.84016 2.61186 2.08718 2.07737 2.63310 1.82192 1.82162 2.07343 2.05739 2.07256 2.68785 2.06565 2.15137 2.06611 1.87759 1.84298 1.83663 1.89367 1.87189 1.93301 1.84054 1.88638 1.95577 1.97389 2.13715 2.16043 1.90579 1.91114 1.91345 1.93303 1.91091 1.85893 1.93555 1.97299 3.15484 3.11770 -3.11591 0.03727 1.78792 -0.26675 -2.40798 -1.36470 2.86383 0.72260 2.26838 -2.01341 0.35096 -2.33788 -1.60533 1.98901 -3.09872 -1.06784 1.06965 1.06183 3.13858 -1.06675 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 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 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 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 0.00001 0.00002 -0.00001 0.00011 0.00031 -0.00001 -0.00077 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00006 -0.00011 0.00007 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00077 -0.00010 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00005 0.00013 0.00008 0.00021 0.00018 0.00023 0.00021 0.00006 0.00011 0.00009 -0.00016 -0.00015 0.00159 -0.00042 0.00168 -0.00033 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00011 0.00031 -0.00001 -0.00077 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00006 -0.00011 0.00007 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00077 -0.00010 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00005 0.00013 0.00008 0.00021 0.00018 0.00023 0.00021 0.00006 0.00011 0.00009 -0.00016 -0.00015 0.00159 -0.00042 0.00168 -0.00033 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 2.40034 2.83654 2.06070 2.86041 2.02317 1.84015 2.61109 2.08720 2.07738 2.63312 1.82191 1.82161 2.07344 2.05740 2.07257 2.68785 2.06564 2.15133 2.06617 1.87761 1.84292 1.83652 1.89375 1.87188 1.93299 1.84056 1.88634 1.95579 1.97391 2.13792 2.16033 1.90584 1.91115 1.91350 1.93302 1.91092 1.85888 1.93554 1.97302 3.15489 3.11782 -3.11583 0.03748 1.78809 -0.26652 -2.40777 -1.36464 2.86394 0.72269 2.26822 -2.01356 0.35256 -2.33830 -1.60364 1.98868 -3.09872 -1.06783 1.06965 1.06187 3.13859 -1.06676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.001553 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.241637e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 13 2 6 9 3 4 5 10 7 8 17 11 12 14 15 16 17 1.2702 1.501 1.0905 1.5136 1.0705 0.9738 1.3821 1.1045 1.0993 1.3934 0.9641 0.964 1.0972 1.0887 1.0968 1.4223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 14 14 14 15 15 16 6 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 17 6 9 9 3 4 5 5 7 8 17 8 17 17 11 12 12 15 16 17 16 17 17 13 118.353 123.2642 118.3796 107.5781 105.5948 105.2312 108.4994 107.2512 110.7532 105.4554 108.0814 112.0574 113.0958 122.4497 123.7836 109.1938 109.5 109.6328 110.7545 109.4872 106.5088 110.8988 113.0442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 3 4 10 7 -1 180.7591 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 7 8 14 15 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 13 13 2 2 6 6 6 6 6 6 3 3 10 10 10 10 17 17 17 17 17 3 3 7 8 17 7 8 17 4 5 11 12 11 12 13 13 13 6 6 -178.5288 2.1356 102.4401 -15.2835 -137.9668 -78.1913 164.0851 41.4018 129.9688 -115.36 20.1088 -133.9509 -91.9784 113.9619 -177.5435 -61.183 61.2865 60.8387 179.8273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0059009526 0.000000 1.270202 0.000000 2.250705 1.513605 0.000000 2.984535 2.075576 1.070453 0.000000 2.821201 2.003411 0.973769 1.659993 0.000000 1.501019 2.382722 3.686754 4.312847 4.186101 0.000000 2.110987 2.963738 4.179416 4.623310 4.849793 1.104488 0.000000 2.151950 2.511620 3.995237 4.527639 4.362979 1.099296 1.783821 0.000000 1.090480 2.078954 2.385712 3.211065 2.975872 2.235669 2.669601 3.110748 0.000000 4.162011 3.210083 2.452408 1.382135 2.901630 5.342377 5.473118 5.456766 4.446295 0.000000 4.486481 3.456290 3.077012 2.066347 3.497298 5.471287 5.542261 5.426319 4.955512 0.964118 0.000000 4.798219 3.993352 3.098659 2.078751 3.595731 6.007581 6.031465 6.227338 4.925234 0.963959 1.571568 0.000000 3.621186 4.616421 5.824667 6.580386 6.182040 2.348648 2.657476 2.671103 3.927903 7.675629 7.816719 8.322668 0.000000 3.975882 5.016015 6.226447 6.876017 6.722260 2.639729 2.470925 3.061487 4.243886 7.863919 7.965727 8.438568 1.097211 0.000000 4.324278 5.374397 6.450109 7.295212 6.732650 3.255122 3.627087 3.643253 4.432210 8.469760 8.687555 9.098480 1.088723 1.785131 0.000000 4.007088 4.774327 6.116395 6.826629 6.390082 2.643810 3.057442 2.493676 4.542402 7.869394 7.903058 8.597318 1.096752 1.793148 1.784614 0.000000 2.304185 3.378113 4.464628 5.278640 4.824192 1.393376 2.077803 2.086062 2.550759 6.449122 6.691201 7.085318 1.422350 2.081588 2.021998 2.082998 0.000000 10.8635951 0.6999664 0.6767715 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. NBasis= 183 RedAO= T EigKep= 5.50D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -400.314967751028 -400.314967751 1 3.967765426881e+02 -1.551738842718e+03 4.421744162475e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=286704005. IVT= 121613 IEndB= 121613 NGot= 2952790016 MDV= 2669200672 LenX= 2669200672 LenY= 2669166742 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. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. MDV= 2952789659 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=286587996. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.27D-15 1.85D-09 XBig12= 2.63D+01 2.12D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.27D-15 1.85D-09 XBig12= 1.56D+00 2.29D-01. 51 vectors produced by pass 2 Test12= 8.27D-15 1.85D-09 XBig12= 4.08D-02 3.50D-02. 51 vectors produced by pass 3 Test12= 8.27D-15 1.85D-09 XBig12= 3.22D-04 3.47D-03. 51 vectors produced by pass 4 Test12= 8.27D-15 1.85D-09 XBig12= 1.80D-06 1.81D-04. 51 vectors produced by pass 5 Test12= 8.27D-15 1.85D-09 XBig12= 8.86D-09 1.23D-05. 41 vectors produced by pass 6 Test12= 8.27D-15 1.85D-09 XBig12= 3.84D-11 9.28D-07. 5 vectors produced by pass 7 Test12= 8.27D-15 1.85D-09 XBig12= 1.79D-13 5.69D-08. 3 vectors produced by pass 8 Test12= 8.27D-15 1.85D-09 XBig12= 1.88D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.394 3.043 47.637 2.840 -1.117 50.040 70.753 4.071 53.325 1.708 -2.102 54.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.600S Fri Dec 6 11:17:38 2024 -10.51404 -10.45567 -1.43026 -1.34816 -1.28797 -1.20145 -0.99802 -0.90581 -0.89334 -0.85630 -0.85024 -0.83028 -0.76169 -0.72447 -0.71977 -0.69887 -0.68091 -0.63712 -0.63040 -0.60985 -0.59596 -0.58600 -0.54581 -0.48177 -0.13183 -0.10950 -0.07682 -0.04216 -0.03028 -0.02598 -0.00864 0.00407 0.01179 0.01859 0.01963 0.03499 0.04228 0.04904 0.05642 0.06905 0.07614 0.08518 0.09380 0.10779 0.11440 0.12016 0.14517 0.15221 0.15580 0.16778 0.17032 0.18037 0.18227 0.19555 0.20237 0.21111 0.21699 0.22087 0.23518 0.24076 0.25477 0.26490 0.26918 0.28266 0.31536 0.31914 0.36767 0.41965 0.56424 0.60781 0.62037 0.64300 0.66207 0.67355 0.70829 0.73661 0.78897 0.81058 0.82637 0.84581 0.86222 0.86651 0.89378 0.90282 0.92315 0.93204 0.93804 0.96262 0.98446 0.99269 1.00364 1.02237 1.04343 1.05755 1.06806 1.11471 1.13453 1.14846 1.18607 1.21227 1.24486 1.27436 1.33083 1.34224 1.36179 1.38274 1.39326 1.40927 1.42753 1.44254 1.48271 1.52600 1.56344 1.59176 1.62870 1.66828 1.73785 1.76010 1.78738 1.84054 1.86230 1.91780 1.94038 1.96764 1.99581 2.01486 2.01583 2.04367 2.07262 2.07975 2.10733 2.11729 2.15224 2.19031 2.20986 2.24520 2.31818 2.36500 2.39738 2.45089 2.47867 2.47972 2.52472 2.54764 2.56503 2.58331 2.61176 2.63743 2.65252 2.67470 2.68354 2.72247 2.73881 2.77832 2.81736 2.82656 2.85614 2.90176 2.93301 2.95758 3.00751 3.21189 3.22133 3.25351 3.30698 3.37098 3.39125 3.39812 3.43284 3.45085 3.62338 3.96895 4.19524 4.21104 4.30929 4.40843 4.51085 4.59524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N O H H C H H H O H H C H H H O -0.082195 -0.148193 -0.402583 0.576715 0.454842 -0.075984 0.186886 0.188517 0.242046 -0.771170 0.430648 0.436454 -0.203980 0.155138 0.190904 0.158123 -0.336168 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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