Gaussian 09 GINC-KIMIK2141 EGARCIAP opt freq EM64L-G09RevD.01 16-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 13 13 (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) 85.0366032 1 1 AuxInfo=1/0/N:1;6;9;12;2;3;4;5;7;8;10;11;13/rA:13nC0N0O0H0H0C0H0H0C0H0H0F0H0/rB:;;;;;;;;;;;;/rC:.7107,.9344,-.1198;1.9353,.6767,.1219;2.1506,-.9339,.0866;2.8115,-1.0739,-.6168;2.5871,-1.1282,.9367;-.4228,.0088,-.4359;-.6218,.1146,-1.5103;-.1544,-1.0301,-.2465;-1.7087,.3444,.3325;-2.1085,1.325,.0614;-1.5548,.293,1.4149;-2.6378,-.6093,-.0164;.5534,1.9925,-.0982; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13192.inp" -scrdir="/scratch/" nprocshared=12 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 12 14 16 1 1 12 1 1 12 1 1 19 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 1.0078250 0 2 0 1 1 0 1 1 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 9 9 9 2 6 13 3 4 5 7 8 9 10 11 12 1.2746 1.4972 1.07 1.6253 0.9752 0.9752 1.0977 1.0896 1.5351 1.0932 1.0945 1.3764 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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 129.9766 109.7154 120.2894 108.8723 104.3432 103.7523 107.2683 106.5173 111.4858 113.1588 107.8658 108.479 109.1319 112.232 111.5307 106.6841 109.8049 108.1636 108.2444 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 6 13 2 2 2 13 13 13 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 9 9 9 9 9 9 9 9 9 3 3 7 8 9 7 8 9 4 5 5 10 11 12 10 11 12 10 11 12 -1.6888 179.9102 -105.5217 11.9052 135.3726 72.735 -169.8381 -46.3706 120.3541 -127.4348 109.6602 63.9236 -59.7697 -177.7775 -54.0446 -177.738 64.2543 -171.3227 64.984 -53.0238 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 61 100 0.10000e-02 0.10000e-05 F 13 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= 149 RedAO= T EigKep= 7.32D-05 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Berny optimization. local minimum Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00215 0.00281 0.01709 0.03988 0.05460 0.05514 0.05618 0.06117 0.06175 0.09408 0.12158 0.12510 0.15627 0.15872 0.16305 0.16998 0.18711 0.21422 0.22181 0.22748 0.28867 0.32986 0.34036 0.34344 0.34383 0.34817 0.37889 0.40395 0.50059 0.52272 0.52327 0.77812 -7.97009774e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.39323 2.81106 2.07603 3.04891 1.84536 1.84517 2.07622 2.06052 2.90521 2.06836 2.06673 2.59650 2.34307 1.85611 2.08386 1.88577 1.82988 1.81650 1.87342 1.85535 1.94964 1.95199 1.88981 1.88320 1.93004 1.94644 1.94760 1.86408 1.91607 1.89509 1.89238 -0.01625 -3.13846 -1.87505 0.18293 2.35684 1.24520 -2.98001 -0.80609 2.07580 -2.24212 1.92449 0.98345 -1.16653 3.05137 -1.05106 3.08215 1.01686 -3.11495 1.01826 -1.04703 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00002 0.00000 0.00007 -0.00006 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00011 -0.00011 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00001 0.00009 0.00003 -0.00021 -0.00014 -0.00021 -0.00014 -0.00007 -0.00015 0.00034 0.00029 -0.00006 0.00003 0.00005 0.00009 0.00001 0.00002 0.00006 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00003 0.00005 -0.00002 0.00006 0.00009 0.00006 0.00000 0.00006 0.00001 -0.00004 0.00001 0.00006 -0.00009 0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00010 -0.00010 -0.00022 -0.00018 -0.00032 -0.00001 0.00003 -0.00010 0.00059 0.00065 0.00010 0.00032 0.00024 0.00028 0.00023 0.00015 0.00019 0.00023 0.00015 0.00019 0.00000 -0.00003 0.00003 -0.00009 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00010 0.00008 -0.00005 -0.00002 0.00004 0.00007 0.00002 -0.00003 0.00009 0.00002 -0.00006 0.00004 0.00006 -0.00014 0.00007 -0.00005 -0.00002 0.00004 0.00000 -0.00004 0.00018 -0.00007 -0.00043 -0.00032 -0.00053 -0.00015 -0.00004 -0.00025 0.00093 0.00093 0.00004 0.00035 0.00028 0.00037 0.00023 0.00017 0.00025 0.00022 0.00016 0.00024 2.39323 2.81103 2.07606 3.04882 1.84537 1.84518 2.07619 2.06054 2.90522 2.06835 2.06672 2.59660 2.34315 1.85605 2.08384 1.88581 1.82995 1.81651 1.87339 1.85544 1.94966 1.95193 1.88985 1.88327 1.92991 1.94651 1.94756 1.86406 1.91611 1.89509 1.89235 -0.01607 -3.13853 -1.87548 0.18261 2.35631 1.24505 -2.98004 -0.80634 2.07673 -2.24118 1.92452 0.98380 -1.16624 3.05174 -1.05083 3.08231 1.01711 -3.11472 1.01842 -1.04678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.001714 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.387355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 9 9 9 2 6 13 3 4 5 7 8 9 10 11 12 1.2664 1.4875 1.0986 1.6134 0.9765 0.9764 1.0987 1.0904 1.5374 1.0945 1.0937 1.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 134.2482 106.3471 119.3962 108.0467 104.8444 104.0776 107.3389 106.3038 111.7062 111.8408 108.2779 107.8996 110.5834 111.5229 111.5895 106.8039 109.7829 108.5807 108.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 2 2 2 13 13 13 1 1 2 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 9 9 9 9 9 9 9 9 3 3 7 8 9 7 8 9 4 5 5 10 11 12 10 11 12 10 11 -0.9311 -179.8207 -107.4323 10.4811 135.0371 71.3447 -170.7418 -46.1858 118.9346 -128.4638 110.2649 56.3475 -66.837 174.8306 -60.2215 176.594 58.2616 -178.4733 58.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0049774561 0 0 0 0 0 0 0 0 0 0 0 0 0 85.0366032 AuxInfo=1/0/N:1;6;9;12;2;3;4;5;7;8;10;11;13/rA:13nC0N0O0H0H0C0H0H0C0H0H0F0H0/rB:;;;;;;;;;;;;/rC:.7107,.9344,-.1198;1.9353,.6767,.1219;2.1506,-.9339,.0866;2.8115,-1.0739,-.6168;2.587,-1.1282,.9368;-.4228,.0088,-.4359;-.6218,.1146,-1.5103;-.1544,-1.0301,-.2465;-1.7086,.3444,.3325;-2.1085,1.325,.0613;-1.5548,.293,1.4149;-2.6378,-.6093,-.0164;.5534,1.9925,-.0982; 0.000000 1.274557 0.000000 2.367785 1.625347 0.000000 2.948513 2.092412 0.975237 0.000000 2.981799 2.084810 0.975223 1.570603 0.000000 1.497170 2.513561 2.789950 3.415467 3.497982 0.000000 2.093104 3.085262 3.366805 3.741442 4.222452 1.097747 0.000000 2.150266 2.723203 2.330894 2.989228 2.987476 1.089567 1.768075 0.000000 2.530994 3.665155 4.072876 4.831616 4.581113 1.535129 2.151728 2.154104 0.000000 2.851901 4.095913 4.821129 5.515545 5.369606 2.195795 2.479006 3.075692 1.093165 0.000000 2.810505 3.741628 4.123052 5.006054 4.404888 2.188110 3.075558 2.543986 1.094503 1.789894 0.000000 3.688678 4.752553 4.800524 5.501959 5.336392 2.337628 2.611555 2.529337 1.376448 2.006921 2.008941 0.000000 1.070000 1.920815 3.339057 3.843331 3.865987 2.236600 2.627092 3.107945 2.831758 2.748975 3.101989 4.118284 0.000000 8.6937333 1.5125540 1.3559376 -10.51221 -1.47286 -1.44893 -1.25659 -1.07358 -0.95098 -0.93927 -0.91296 -0.81479 -0.80747 -0.76169 -0.74789 -0.72742 -0.70263 -0.67418 -0.64524 -0.63358 -0.58500 -0.57673 -0.19984 -0.17226 -0.11268 -0.06209 -0.04871 -0.03763 -0.02201 -0.01576 -0.01482 -0.00404 -0.00174 0.02260 0.03687 0.04346 0.05571 0.06845 0.07225 0.08481 0.09231 0.09910 0.11841 0.12330 0.13282 0.15382 0.15943 0.17195 0.18784 0.20724 0.21369 0.22920 0.25247 0.26409 0.29196 0.30112 0.33703 0.35225 0.37711 0.51822 0.53964 0.54814 0.57315 0.59665 0.63176 0.66841 0.70943 0.76976 0.78264 0.79796 0.82777 0.84693 0.85673 0.87729 0.89989 0.94334 0.96097 0.98023 0.98733 0.98991 1.01723 1.07590 1.16378 1.18643 1.24833 1.25775 1.29013 1.35514 1.39614 1.43407 1.47062 1.49936 1.53104 1.55851 1.58136 1.62357 1.62922 1.67253 1.70281 1.75809 1.76248 1.81451 1.87369 1.90989 1.95155 1.96811 1.98926 2.00037 2.02479 2.03845 2.08010 2.11569 2.13205 2.17295 2.21448 2.26333 2.29743 2.37311 2.38197 2.39623 2.48189 2.51317 2.52743 2.55550 2.62168 2.63912 2.66679 2.73400 2.76978 2.80420 2.81084 2.82948 2.96990 3.12101 3.18163 3.20829 3.29414 3.30779 3.34383 3.37832 3.45388 3.89665 4.15815 4.26294 4.39185 4.57251 5.37781 7.5703 -0.1609 0.1490 7.5735 -16.4175 -26.1866 -29.2778 -13.2146 -0.1363 -1.1845 7.5431 -2.2259 -5.3172 -13.2146 -0.1363 -1.1845 67.7519 -2.9933 0.9824 10.4207 -26.4503 3.0397 4.7697 -6.5114 0.4607 -2.3478 -538.2957 -116.4198 -50.2692 -117.9071 -2.1345 -14.8628 -3.1321 4.4543 -3.3209 -105.3511 -97.7546 -30.6580 -4.2262 2.7294 -12.4658 0 0 0 0 0 0 0 0 0 0 0 0 0 85.0366032 AuxInfo=1/0/N:1;6;9;12;2;3;4;5;7;8;10;11;13/rA:13nC0N0O0H0H0C0H0H0C0H0H0F0H0/rB:;;;;;;;;;;;;/rC:.6918,.8644,-.1422;1.9195,.6856,.1123;2.2045,-.9025,.1091;2.8602,-1.0375,-.6019;2.6586,-1.064,.9582;-.4493,-.0423,-.4399;-.6655,.0753,-1.5106;-.1937,-1.0862,-.2553;-1.7122,.3516,.3433;-1.9982,1.3899,.1481;-1.5827,.1993,1.4186;-2.7229,-.4705,-.0932;.5299,1.9509,-.1363; 0.000000 1.266443 0.000000 2.339441 1.613416 0.000000 2.920616 2.089017 0.976522 0.000000 2.966118 2.079154 0.976419 1.573313 0.000000 1.487549 2.538843 2.843169 3.459610 3.557723 0.000000 2.082677 3.112676 3.437526 3.807198 4.294566 1.098688 0.000000 2.145113 2.782043 2.432682 3.073874 3.099824 1.090380 1.774115 0.000000 2.505578 3.654267 4.119191 4.871259 4.635257 1.537373 2.146839 2.175117 0.000000 2.756237 3.980659 4.787397 5.482561 5.325781 2.190019 2.501074 3.090251 1.094530 0.000000 2.837625 3.769362 4.155911 5.034982 4.449335 2.190195 3.071939 2.526551 1.093664 1.790083 0.000000 3.666665 4.788532 4.950391 5.634754 5.515246 2.339396 2.557269 2.608041 1.374010 2.011045 2.008466 0.000000 1.098585 1.895770 3.317593 3.818071 3.849597 2.241422 2.614507 3.124360 2.795478 2.605176 3.154225 4.055305 0.000000 9.4246868 1.4601436 1.3317999 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= 149 149 149 149 149 MxSgAt= 13 MxSgA2= 13. 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= 149 RedAO= T EigKep= 6.81D-05 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 149 149 149 149 149 MxSgAt= 13 MxSgA2= 13. 1 2.97839652e+00 -6.33116334e-02 5.86097220e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 7 8 1 1 6 1 1 6 1 1 9 1 0.007100540 -0.035612487 -0.000656914 -0.005237276 0.006492479 0.000034271 -0.002891804 0.005089442 -0.000661877 0.000784601 0.000009981 -0.001097824 0.000475221 0.000093957 0.001221605 -0.001201920 0.002579993 -0.000152998 -0.000116855 0.000545455 -0.000471638 0.000712320 0.000277681 0.000020913 -0.001072998 0.000982281 0.001347781 0.000578639 0.000795878 0.000016348 -0.000169353 -0.000083015 -0.000318322 0.000935227 0.000233026 -0.000289238 0.000103657 0.018595328 0.001007894 0.035612487 0.006772945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.886317339278 -347.886321221196 -0.000003881918 -347.886321485205 -0.000000264009 -347.886321501206 -0.000000016001 -347.886321506461 -0.000000005255 -347.886321506874 -0.000000000413 -347.886321506956 -0.000000000082 -347.886321506971 -0.000000000016 -347.886321506973 -0.000000000002 -347.886321507 9 3.449328999182e+02 -1.282716682674e+03 3.516452255965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=126667086. IVT= 87861 IEndB= 87861 NGot= 2952790016 MDV= 2827810356 LenX= 2827810356 LenY= 2827787714 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.600S 2024-12-16T16:37:55.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H C H H C H H F H -0.000900 -0.044076 -0.366660 0.466912 0.466688 -0.375830 0.256640 0.225868 0.015395 0.184363 0.179848 -0.279570 0.271321 1.00000 -10.51295 -1.47392 -1.45022 -1.25821 -1.07663 -0.95107 -0.93736 -0.91339 -0.81428 -0.80577 -0.76225 -0.74248 -0.72825 -0.70354 -0.67616 -0.64545 -0.63394 -0.58543 -0.57768 -0.19273 -0.16867 -0.11271 -0.06295 -0.04914 -0.03814 -0.02320 -0.01631 -0.01130 -0.00354 -0.00199 0.02344 0.03739 0.04371 0.05482 0.06454 0.07209 0.08367 0.09053 0.10215 0.11856 0.12288 0.13035 0.15527 0.15804 0.17180 0.18365 0.20956 0.21265 0.22881 0.25286 0.26373 0.29474 0.29984 0.33847 0.35658 0.37491 0.51754 0.54333 0.54899 0.57854 0.59371 0.62978 0.67560 0.71511 0.77525 0.77828 0.79697 0.82438 0.84216 0.85696 0.87500 0.89734 0.94118 0.96185 0.97727 0.99807 1.00201 1.01122 1.07214 1.15988 1.18982 1.24148 1.26637 1.29274 1.34486 1.40744 1.43063 1.47304 1.49784 1.53408 1.55805 1.58689 1.62673 1.63236 1.67268 1.70325 1.75494 1.76065 1.81592 1.88173 1.91453 1.94957 1.97076 1.98623 2.00041 2.02865 2.03886 2.07882 2.12436 2.12899 2.17095 2.21228 2.26579 2.29001 2.34634 2.38038 2.39584 2.48197 2.51463 2.53138 2.56259 2.61979 2.63808 2.66276 2.74476 2.77743 2.80235 2.80715 2.82754 2.96398 3.12585 3.17823 3.20475 3.27804 3.29801 3.33901 3.36053 3.45053 3.90942 4.15931 4.25537 4.40052 4.57844 5.38532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H C H H C H H F H -0.015544 -0.041777 -0.369833 0.467304 0.466854 -0.356503 0.259342 0.224886 0.013246 0.179084 0.184346 -0.277980 0.266575 1.00000 3.05038401e+00 -1.51145098e-01 1.01892186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7533 -0.3842 0.2590 7.7671 -15.8435 -26.7350 -29.1751 -12.6658 -0.2226 -1.2189 8.0743 -2.8171 -5.2572 -12.6658 -0.2226 -1.2189 76.5567 -4.2592 2.1986 8.8259 -27.9437 5.2235 5.4404 -6.8823 0.5719 -2.3594 -545.9822 -110.1135 -50.9566 -111.6678 -4.5153 -9.4548 -3.4109 2.0468 -3.9525 -108.9049 -99.1876 -29.7936 -4.7271 1.0226 -10.4981 0 -347.8863215 4.574E-9 1.908E-5 6.003079,-2.0944429,-3.9086361,-9.4167111,-0.1655109,-0.9062198 C01 [X(C3H7F1N1O1)] 3.075168 -0.1825445 0.1247308 -0.000002904 -0.000018401 0.000007654 0.000001649 -0.000021715 0.000020491 -0.000009054 0.000022810 -0.000021187 0.000001036 -0.000012856 -0.000013609 -0.000004945 -0.000030836 -0.000012114 0.000007639 0.000033314 -0.000020425 0.000001281 0.000024791 0.000008372 -0.000009680 -0.000003915 -0.000011878 0.000036976 0.000039166 0.000017085 0.000004340 0.000003456 0.000019793 0.000001602 -0.000021915 -0.000005380 -0.000037472 -0.000016400 -0.000025159 0.000009532 0.000002501 0.000036355 85.0366032 AuxInfo=1/0/N:1;6;9;12;2;3;4;5;7;8;10;11;13/rA:13nC0N0O0H0H0C0H0H0C0H0H0F0H0/rB:;;;;;;;;;;;;/rC:.6918,.8644,-.1422;1.9195,.6856,.1123;2.2045,-.9025,.1091;2.8602,-1.0375,-.6019;2.6586,-1.064,.9582;-.4493,-.0423,-.4399;-.6655,.0753,-1.5106;-.1937,-1.0862,-.2553;-1.7122,.3516,.3433;-1.9982,1.3899,.1481;-1.5827,.1993,1.4186;-2.7229,-.4705,-.0932;.5299,1.9509,-.1363; Gaussian 09 GINC-KIMIK2141 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 85.0366032 AuxInfo=1/0/N:1;6;9;12;2;3;4;5;7;8;10;11;13/rA:13nC0N0O0H0H0C0H0H0C0H0H0F0H0/rB:;;;;;;;;;;;;/rC:.6918,.8644,-.1422;1.9195,.6856,.1123;2.2045,-.9025,.1091;2.8602,-1.0375,-.6019;2.6586,-1.064,.9582;-.4493,-.0423,-.4399;-.6655,.0753,-1.5106;-.1937,-1.0862,-.2553;-1.7122,.3516,.3433;-1.9982,1.3899,.1481;-1.5827,.1993,1.4186;-2.7229,-.4705,-.0932;.5299,1.9509,-.1363; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 12 14 16 1 1 12 1 1 12 1 1 19 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-13193.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 9 9 9 2 6 13 3 4 5 7 8 9 10 11 12 1.2664 1.4875 1.0986 1.6134 0.9765 0.9764 1.0987 1.0904 1.5374 1.0945 1.0937 1.374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 134.2482 106.3471 119.3962 108.0467 104.8444 104.0776 107.3389 106.3038 111.7062 111.8408 108.2779 107.8996 110.5834 111.5229 111.5895 106.8039 109.7829 108.5807 108.4256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 13 2 2 2 13 13 13 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 9 9 9 9 9 9 9 9 9 3 3 7 8 9 7 8 9 4 5 5 10 11 12 10 11 12 10 11 12 -0.9311 -179.8207 -107.4323 10.4811 135.0371 71.3447 -170.7418 -46.1858 118.9346 -128.4638 110.2649 56.3475 -66.837 174.8306 -60.2215 176.594 58.2616 -178.4733 58.3422 -59.9902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00219 0.00319 0.02055 0.03448 0.03580 0.04302 0.05167 0.05655 0.07054 0.07679 0.08142 0.10397 0.10783 0.12253 0.12368 0.13612 0.16176 0.16894 0.18036 0.24233 0.28777 0.31779 0.33963 0.34117 0.34308 0.34679 0.35549 0.41851 0.41975 0.50250 0.50608 0.74449 Angle between quadratic step and forces= 71.16 degrees. 1 2 0.00039511 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.39323 2.81106 2.07603 3.04891 1.84536 1.84517 2.07622 2.06052 2.90521 2.06836 2.06673 2.59650 2.34307 1.85611 2.08386 1.88577 1.82988 1.81650 1.87342 1.85535 1.94964 1.95199 1.88981 1.88320 1.93004 1.94644 1.94760 1.86408 1.91607 1.89509 1.89238 -0.01625 -3.13846 -1.87505 0.18293 2.35684 1.24520 -2.98001 -0.80609 2.07580 -2.24212 1.92449 0.98345 -1.16653 3.05137 -1.05106 3.08215 1.01686 -3.11495 1.01826 -1.04703 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00002 -0.00004 0.00000 -0.00026 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00014 0.00005 -0.00003 -0.00002 0.00001 0.00015 0.00014 0.00000 0.00013 0.00004 -0.00008 0.00002 0.00006 -0.00015 0.00008 -0.00005 -0.00002 0.00006 -0.00002 -0.00006 0.00018 -0.00004 -0.00038 -0.00026 -0.00049 -0.00014 -0.00001 -0.00025 0.00059 0.00070 0.00022 0.00040 0.00030 0.00041 0.00026 0.00015 0.00027 0.00028 0.00018 0.00029 0.00002 -0.00004 0.00000 -0.00026 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00014 0.00005 -0.00003 -0.00002 0.00001 0.00015 0.00014 0.00000 0.00013 0.00004 -0.00008 0.00002 0.00006 -0.00015 0.00008 -0.00005 -0.00002 0.00006 -0.00002 -0.00006 0.00018 -0.00004 -0.00038 -0.00026 -0.00049 -0.00014 -0.00001 -0.00025 0.00059 0.00070 0.00022 0.00040 0.00030 0.00041 0.00026 0.00015 0.00027 0.00028 0.00018 0.00029 2.39325 2.81102 2.07603 3.04866 1.84537 1.84518 2.07618 2.06055 2.90521 2.06834 2.06671 2.59664 2.34313 1.85608 2.08384 1.88578 1.83003 1.81663 1.87341 1.85548 1.94968 1.95191 1.88983 1.88326 1.92989 1.94653 1.94755 1.86406 1.91613 1.89507 1.89233 -0.01607 -3.13850 -1.87543 0.18267 2.35635 1.24506 -2.98002 -0.80634 2.07639 -2.24141 1.92470 0.98385 -1.16623 3.05178 -1.05081 3.08230 1.01712 -3.11467 1.01844 -1.04674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.001473 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.600786e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 9 9 9 2 6 13 3 4 5 7 8 9 10 11 12 1.2664 1.4875 1.0986 1.6134 0.9765 0.9764 1.0987 1.0904 1.5374 1.0945 1.0937 1.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 134.2482 106.3471 119.3962 108.0467 104.8444 104.0776 107.3389 106.3038 111.7062 111.8408 108.2779 107.8996 110.5834 111.5229 111.5895 106.8039 109.7829 108.5807 108.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 2 2 2 13 13 13 1 1 2 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 9 9 9 9 9 9 9 9 3 3 7 8 9 7 8 9 4 5 5 10 11 12 10 11 12 10 11 -0.9311 -179.8207 -107.4323 10.4811 135.0371 71.3447 -170.7418 -46.1858 118.9346 -128.4638 110.2649 56.3475 -66.837 174.8306 -60.2215 176.594 58.2616 -178.4733 58.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 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 -0.0049738852 0.000000 1.266443 0.000000 2.339441 1.613416 0.000000 2.920616 2.089017 0.976522 0.000000 2.966118 2.079154 0.976419 1.573313 0.000000 1.487549 2.538843 2.843169 3.459610 3.557723 0.000000 2.082677 3.112676 3.437526 3.807198 4.294566 1.098688 0.000000 2.145113 2.782043 2.432682 3.073874 3.099824 1.090380 1.774115 0.000000 2.505578 3.654267 4.119191 4.871259 4.635257 1.537373 2.146839 2.175117 0.000000 2.756237 3.980659 4.787397 5.482561 5.325781 2.190019 2.501074 3.090251 1.094530 0.000000 2.837625 3.769362 4.155911 5.034982 4.449335 2.190195 3.071939 2.526551 1.093664 1.790083 0.000000 3.666665 4.788532 4.950391 5.634754 5.515246 2.339396 2.557269 2.608041 1.374010 2.011045 2.008466 0.000000 1.098585 1.895770 3.317593 3.818071 3.849597 2.241422 2.614507 3.124360 2.795478 2.605176 3.154225 4.055305 0.000000 9.4246868 1.4601436 1.3317999 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= 149 RedAO= T EigKep= 6.81D-05 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 149 149 149 149 149 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -347.886321506975 -347.886321507 1 3.449328995805e+02 -1.282716683269e+03 3.516452265293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=126667086. IVT= 87861 IEndB= 87861 NGot= 2952790016 MDV= 2827810356 LenX= 2827810356 LenY= 2827787714 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2952789733 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=126583604. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 7.14D-15 2.38D-09 XBig12= 2.28D+01 1.81D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.14D-15 2.38D-09 XBig12= 2.87D+00 2.87D-01. 39 vectors produced by pass 2 Test12= 7.14D-15 2.38D-09 XBig12= 6.27D-02 3.84D-02. 39 vectors produced by pass 3 Test12= 7.14D-15 2.38D-09 XBig12= 4.60D-04 3.60D-03. 39 vectors produced by pass 4 Test12= 7.14D-15 2.38D-09 XBig12= 2.07D-06 1.92D-04. 39 vectors produced by pass 5 Test12= 7.14D-15 2.38D-09 XBig12= 9.58D-09 1.35D-05. 29 vectors produced by pass 6 Test12= 7.14D-15 2.38D-09 XBig12= 4.61D-11 1.49D-06. 5 vectors produced by pass 7 Test12= 7.14D-15 2.38D-09 XBig12= 2.14D-13 1.10D-07. 3 vectors produced by pass 8 Test12= 7.14D-15 2.38D-09 XBig12= 1.81D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.928 -5.124 46.096 2.642 -0.049 36.287 58.570 -4.444 51.397 4.094 -0.105 40.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.300S 2024-12-16T16:38:43.000 -10.51295 -1.47392 -1.45022 -1.25821 -1.07663 -0.95107 -0.93736 -0.91339 -0.81428 -0.80577 -0.76225 -0.74248 -0.72825 -0.70354 -0.67616 -0.64545 -0.63394 -0.58543 -0.57768 -0.19273 -0.16867 -0.11271 -0.06295 -0.04914 -0.03814 -0.02320 -0.01631 -0.01130 -0.00354 -0.00199 0.02344 0.03739 0.04371 0.05482 0.06454 0.07209 0.08367 0.09053 0.10215 0.11856 0.12288 0.13035 0.15527 0.15804 0.17180 0.18365 0.20956 0.21265 0.22881 0.25286 0.26373 0.29474 0.29984 0.33847 0.35658 0.37491 0.51754 0.54333 0.54899 0.57854 0.59371 0.62978 0.67560 0.71511 0.77525 0.77828 0.79697 0.82438 0.84216 0.85696 0.87500 0.89734 0.94118 0.96185 0.97727 0.99807 1.00201 1.01122 1.07214 1.15988 1.18982 1.24148 1.26637 1.29274 1.34486 1.40744 1.43063 1.47304 1.49784 1.53408 1.55805 1.58689 1.62673 1.63236 1.67268 1.70325 1.75494 1.76065 1.81592 1.88173 1.91453 1.94957 1.97076 1.98623 2.00041 2.02865 2.03886 2.07882 2.12436 2.12899 2.17095 2.21228 2.26579 2.29001 2.34634 2.38038 2.39584 2.48197 2.51463 2.53138 2.56259 2.61979 2.63808 2.66276 2.74476 2.77743 2.80235 2.80715 2.82754 2.96398 3.12585 3.17823 3.20475 3.27804 3.29801 3.33901 3.36053 3.45053 3.90942 4.15931 4.25537 4.40052 4.57844 5.38532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H C H H C H H F H -0.015544 -0.041777 -0.369833 0.467304 0.466854 -0.356503 0.259342 0.224886 0.013246 0.179084 0.184346 -0.277980 0.266575 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 C N O C C F 0.251031 -0.041777 0.564324 0.127725 0.376676 -0.277980 1.00000 3.05038398e+00 -1.51145134e-01 1.01892317e-01 5.99276029e+01 -5.12405995e+00 4.60955953e+01 2.64192484e+00 -4.89656432e-02 3.62870389e+01 -16.8935 0.0008 0.0010 0.0014 10.6432 20.2507 70.4119 100.8435 159.0642 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 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 67.7042 96.7625 158.9739 185.2999 272.8972 408.1659 475.2180 499.6898 672.1705 796.0548 873.0653 923.9607 1003.5912 1046.4343 1060.6848 1120.8718 1136.1046 1231.1510 1257.5638 1307.9083 1338.2832 1443.9287 1477.6312 1539.9389 1650.8135 1745.5302 3071.9250 3085.8093 3120.6009 3148.6051 3183.5984 3693.2530 3789.8087 3.1147 2.7561 1.3106 2.7585 3.7473 5.5478 3.3879 5.8196 3.0287 1.2053 1.2133 1.3312 2.1324 1.3977 2.8266 7.1154 2.0449 1.2291 1.2224 1.1334 1.2351 1.2991 1.0870 1.0878 1.0892 7.1675 1.0669 1.0573 1.0858 1.1108 1.0981 1.0439 1.0861 0.0084 0.0152 0.0195 0.0558 0.1644 0.5446 0.4508 0.8561 0.8062 0.4500 0.5449 0.6696 1.2654 0.9017 1.8736 5.2670 1.5551 1.0976 1.1390 1.1423 1.3033 1.5959 1.3984 1.5199 1.7489 12.8669 5.9321 5.9317 6.2298 6.4881 6.5572 8.3893 9.1905 2.9595 6.4016 37.0496 47.4711 10.8248 15.0325 30.1199 83.6177 53.6984 20.2823 11.5949 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