Gaussian 09 GINC-KIMIK2142 EGARCIAP opt freq EM64L-G09RevD.01 10-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 22 22 (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) 220.04941919999993 1 1 AuxInfo=1/0/N:1;6;12;15;19;16;17;18;20;21;22;2;3;9;4;5;7;8;10;11;13;14/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2246,.0978,.1658;1.3446,-.4922,.3505;1.4339,-1.7546,-.4172;2.4274,-2.1205,-.2198;.7443,-2.3792,-.0993;.0831,1.3983,.9037;-.9049,1.4217,1.3759;.8418,1.4682,1.6854;3.6751,-2.5894,.0715;4.1818,-2.194,.791;4.2859,-2.8827,-.6149;-.9088,-.397,-.7037;-1.5783,.431,-.9445;-.5347,-.819,-1.6404;-1.751,-1.4563,-.0038;-2.7454,-1.8697,-.7717;-2.2378,-1.0251,1.1572;-.9787,-2.5644,.2868;.214,2.6028,-.0377;-.0387,3.7371,.7013;-.6763,2.5631,-1.0517;1.4637,2.6922,-.5404; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23198.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 14 15 16 17 18 19 20 21 22 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 19 19 19 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 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 /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 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 19 19 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 1.2793 1.5019 1.5118 1.4802 1.077 0.9832 1.3644 1.0952 1.0916 1.5343 0.9647 0.9645 1.0917 1.0933 1.5236 1.3227 1.3308 1.3816 1.3772 1.35 1.35 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 6 6 20 20 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22 114.2596 126.0478 119.6924 111.794 104.4981 109.3767 111.8368 108.3806 109.989 111.7295 108.4738 108.9476 109.2536 119.914 122.1172 108.8353 109.7811 111.2578 112.1968 108.2755 106.8384 108.3174 111.4833 112.19 110.2024 109.4346 106.9568 106.3137 107.5619 112.4273 111.0682 107.8344 108.3661 109.4336 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 A35 A36 3 3 4 4 9 9 22 22 -1 -2 180.2876 estimate D2E/DX2|estimate D2E/DX2 177.9 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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 21 22 20 21 22 20 21 22 16 17 18 16 17 18 16 17 18 -179.094 0.7414 -134.6238 -16.1877 105.3259 45.5295 163.9656 -74.5209 -161.0072 -41.1726 80.358 18.82 138.6546 -99.8148 177.1101 -63.0083 12.6958 -131.0262 -104.9699 111.3081 175.09 56.5255 -66.48 55.3729 -63.1915 173.803 -62.9724 178.4631 55.4577 179.3955 56.254 -61.9976 59.039 -64.1025 177.6459 -57.4044 179.4541 61.2025 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 3.00e-01 1.00e-07 1.00e-06 105 132 0.10000e-02 0.10000e-05 F 22 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= 306 RedAO= T EigKep= 2.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 22 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00261 0.00453 0.00494 0.00818 0.00977 0.01141 0.02005 0.02492 0.03466 0.04202 0.04559 0.04624 0.04983 0.05592 0.05707 0.07910 0.08507 0.08713 0.08936 0.09222 0.09583 0.10159 0.12105 0.12786 0.13091 0.13937 0.15878 0.16484 0.22481 0.22902 0.23927 0.25021 0.25034 0.25186 0.25572 0.27190 0.28987 0.29396 0.31405 0.31506 0.32914 0.33667 0.34200 0.34465 0.34747 0.35153 0.37522 0.42349 0.44965 0.47521 0.50865 0.54479 0.54525 0.54567 0.57805 0.59928 0.61788 0.64256 0.81616 -7.71238603e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.41574 2.84757 2.85459 2.77733 2.06169 1.85815 2.52866 2.06702 2.06204 2.88620 1.82391 1.82375 2.06136 2.06560 2.87684 2.49738 2.51845 2.61176 2.51425 2.54879 2.53465 1.97677 2.20223 2.10410 1.94988 1.83231 1.91126 1.97225 1.91312 1.92087 1.95969 1.90181 1.88791 1.87920 2.08130 2.10921 1.89978 1.91787 1.93365 1.95133 1.88925 1.87634 1.89342 1.94823 1.95563 1.92419 1.91017 1.86759 1.85363 1.92240 1.94649 1.93634 1.88688 1.89691 1.87302 3.13910 3.12453 -3.13537 0.01981 -2.30167 -0.21027 1.88276 0.82718 2.91858 -1.27157 -2.79595 -0.70908 1.40524 0.36014 2.44702 -1.72186 3.03675 -1.12414 0.22988 -2.21444 -1.84727 1.99159 -3.09665 1.09142 -0.99556 1.07324 -1.02187 -3.10886 -0.97955 -3.07467 1.12154 -3.13962 0.99408 -1.06640 1.03721 -1.11228 3.11043 -1.00216 3.13154 1.07107 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00014 0.00009 0.00010 0.00013 0.00008 0.00009 0.00002 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00034 -0.00028 -0.00033 -0.00026 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00008 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 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00004 0.00004 0.00005 0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00047 -0.00035 -0.00046 -0.00033 0.00005 0.00006 0.00004 0.00006 0.00007 0.00004 0.00005 0.00007 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00014 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00008 -0.00001 -0.00001 0.00016 0.00013 0.00014 0.00017 0.00013 0.00015 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00081 -0.00063 -0.00078 -0.00059 0.00009 0.00009 0.00007 0.00008 0.00007 0.00006 0.00009 0.00009 0.00008 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 2.41574 2.84757 2.85459 2.77733 2.06174 1.85815 2.52859 2.06703 2.06205 2.88619 1.82392 1.82375 2.06136 2.06560 2.87684 2.49738 2.51844 2.61177 2.51424 2.54879 2.53465 1.97678 2.20222 2.10411 1.94991 1.83228 1.91126 1.97227 1.91310 1.92086 1.95972 1.90180 1.88792 1.87920 2.08116 2.10924 1.89978 1.91787 1.93365 1.95132 1.88925 1.87635 1.89342 1.94823 1.95563 1.92418 1.91017 1.86759 1.85364 1.92239 1.94651 1.93634 1.88687 1.89690 1.87303 3.13903 3.12445 -3.13538 0.01980 -2.30151 -0.21014 1.88290 0.82735 2.91872 -1.27142 -2.79593 -0.70905 1.40525 0.36016 2.44703 -1.72185 3.03674 -1.12416 0.22907 -2.21506 -1.84805 1.99100 -3.09657 1.09150 -0.99549 1.07332 -1.02180 -3.10879 -0.97946 -3.07458 1.12162 -3.13960 0.99409 -1.06638 1.03722 -1.11227 3.11045 -1.00215 3.13154 1.07107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001229 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.044500e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 19 19 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 1.2784 1.5069 1.5106 1.4697 1.091 0.9833 1.3381 1.0938 1.0912 1.5273 0.9652 0.9651 1.0908 1.0931 1.5224 1.3216 1.3327 1.3821 1.3305 1.3488 1.3413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 6 6 20 20 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22 113.2608 126.1785 120.5561 111.72 104.9837 109.5073 113.0014 109.6135 110.0578 112.2817 108.9658 108.1695 107.6702 119.2498 120.8489 108.8492 109.8857 110.7902 111.8028 108.246 107.5064 108.4851 111.6253 112.0493 110.2477 109.4447 107.005 106.2054 110.1452 111.5258 110.9441 108.1103 108.6849 107.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 3 4 9 22 -1 179.857 -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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 21 22 20 21 22 20 21 22 16 17 18 16 17 18 16 17 -179.6436 1.1351 -131.8762 -12.0476 107.8744 47.3939 167.2225 -72.8555 -160.1961 -40.6271 80.5141 20.6347 140.2037 -98.6551 173.9932 -64.4087 13.1713 -126.8779 -105.8409 114.1099 -177.4252 62.5337 -57.0416 61.492 -58.5491 -178.1243 -56.1243 -176.1654 64.2593 -179.8871 56.9563 -61.1 59.4277 -63.7289 178.2148 -57.4195 179.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0133074399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.04941919999993 AuxInfo=1/0/N:1;6;12;15;19;16;17;18;20;21;22;2;3;9;4;5;7;8;10;11;13;14/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2246,.0978,.1658;1.3446,-.4922,.3505;1.4339,-1.7546,-.4172;2.4274,-2.1205,-.2198;.7443,-2.3792,-.0993;.0831,1.3983,.9037;-.9049,1.4217,1.3759;.8418,1.4682,1.6854;3.6751,-2.5894,.0715;4.1818,-2.194,.791;4.2859,-2.8827,-.6149;-.9088,-.397,-.7037;-1.5783,.431,-.9445;-.5347,-.819,-1.6404;-1.751,-1.4563,-.0038;-2.7454,-1.8697,-.7717;-2.2378,-1.0251,1.1572;-.9787,-2.5645,.2868;.214,2.6028,-.0377;-.0387,3.7371,.7013;-.6763,2.5631,-1.0517;1.4637,2.6922,-.5404; 0.000000 1.279280 0.000000 2.287743 1.480240 0.000000 3.149920 2.036969 1.076994 0.000000 2.544812 2.030676 0.983246 1.707182 0.000000 1.501937 2.339074 3.675642 4.374938 3.963949 0.000000 2.119624 3.126400 4.332910 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2.08120 2.08945 2.09924 2.11915 2.14220 2.14580 2.19044 2.19545 2.21561 2.22611 2.24014 2.27435 2.28260 2.29401 2.32030 2.33036 2.33842 2.34480 2.38496 2.40970 2.45609 2.47262 2.47618 2.48422 2.52113 2.56057 2.60606 2.63067 2.65703 2.68049 2.69208 2.70003 2.72891 2.74672 2.75908 2.77874 2.80803 2.83184 2.84985 2.86426 2.89208 2.93932 3.01046 3.03799 3.12515 3.14468 3.15034 3.16728 3.17664 3.20021 3.22551 3.31107 3.35455 3.39573 3.40658 3.46161 3.47795 3.64054 4.13662 4.20779 4.29455 4.36890 4.51117 4.58561 4.66042 4.72669 5.61818 5.70271 5.87653 5.96507 6.36273 6.51449 7.6881 -6.9121 -0.0754 10.3388 -37.0940 -61.8752 -71.3834 -24.9174 1.1445 5.0830 19.6902 -5.0910 -14.5992 -24.9174 1.1445 5.0830 170.0912 -59.0604 -1.6132 57.5058 -99.2103 -1.2826 7.2117 -3.5697 -7.7904 6.8443 -536.6802 -1942.2671 -246.1361 -453.5412 -4.7775 -135.9021 13.2666 0.1621 0.6016 -310.9871 -226.8902 -357.9503 22.6509 -32.2938 -18.4270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.04941919999993 AuxInfo=1/0/N:1;6;12;15;19;16;17;18;20;21;22;2;3;9;4;5;7;8;10;11;13;14/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2195,.0837,.1669;1.3265,-.5147,.392;1.4272,-1.7732,-.3604;2.4413,-2.1313,-.1766;.7362,-2.3989,-.0478;.0831,1.3844,.9155;-.8928,1.424,1.4079;.8655,1.4646,1.6719;3.6829,-2.5661,.0678;4.1946,-2.1577,.7771;4.2794,-2.7928,-.6562;-.8933,-.4069,-.7291;-1.5379,.4268,-1.0107;-.4889,-.8506,-1.6426;-1.7638,-1.444,-.0332;-2.7346,-1.8726,-.8209;-2.2858,-.979,1.1014;-1.0079,-2.5478,.3138;.2019,2.5975,-.0048;.1312,3.7202,.7056;-.7851,2.62,-.9238;1.3665,2.5825,-.67; 0.000000 1.278352 0.000000 2.277012 1.469702 0.000000 3.156031 2.044362 1.090997 0.000000 2.544907 2.022876 0.983289 1.730753 0.000000 1.506868 2.329442 3.661219 4.371852 3.958208 0.000000 2.138606 3.116977 4.327966 5.125070 4.403073 1.093821 0.000000 2.142243 2.401694 3.863784 4.339358 4.230910 1.091186 1.778470 0.000000 4.361984 3.141075 2.429043 1.338110 2.953756 5.411399 6.217217 5.172747 0.000000 4.604112 3.327756 3.016594 1.996047 3.563575 5.428584 6.253629 5.000455 0.965173 0.000000 5.043268 3.874053 3.043311 2.011546 3.616563 6.125960 6.985207 5.932948 0.965085 1.569977 0.000000 1.510586 2.489152 2.717997 3.794478 2.662207 2.620484 2.814109 3.515811 5.122413 5.587526 5.696863 0.000000 2.143069 3.325428 3.748960 4.803452 3.752757 2.693498 2.694519 3.748299 6.113719 6.537352 6.658209 1.090826 0.000000 2.156116 2.747328 2.483267 3.517824 2.537976 3.444703 3.826538 4.263820 4.824154 5.431207 5.242252 1.093071 1.769562 0.000000 2.511513 3.254893 3.224660 4.263304 2.676213 3.508715 3.325827 4.275631 5.562070 6.055472 6.223157 1.522360 2.122866 2.137191 0.000000 3.678280 4.450546 4.188460 5.222258 3.594612 4.643546 4.384910 5.505621 6.515822 7.116793 7.076021 2.355206 2.599136 2.600570 1.321557 0.000000 2.877348 3.710385 4.068692 5.030505 3.531163 3.351357 2.794387 4.028300 6.262016 6.594679 7.034235 2.370013 2.645132 3.282481 1.332704 2.166850 0.000000 2.907415 3.096577 2.642865 3.508686 1.787416 4.124810 4.121307 4.631766 4.697344 5.237635 5.381130 2.384125 3.299013 2.641460 1.382081 2.173706 2.171251 0.000000 2.519638 3.332840 4.553074 5.235035 5.025040 1.527311 2.137992 2.129579 6.227819 6.258206 6.790110 3.278786 2.958080 3.879251 4.494247 5.410196 4.494751 5.295145 0.000000 3.677207 4.411519 5.743977 6.352533 6.194919 2.345750 2.610419 2.561398 7.248415 7.146091 7.841013 4.487893 4.071587 5.175960 5.550312 6.467001 5.299092 6.382670 1.330482 0.000000 2.937878 4.002027 4.950910 5.791569 5.317014 2.379820 2.622732 3.285875 6.916803 7.107511 7.417464 3.035072 2.320348 3.556571 4.273957 4.898362 4.393795 5.318524 1.348764 2.169096 0.000000 2.873941 3.274462 4.367060 4.859871 5.059503 2.365637 3.280849 2.642918 5.693726 5.706312 6.113842 3.747884 3.632907 4.021718 5.139729 6.057161 5.400050 5.738043 1.341277 2.170855 2.166822 0.000000 0.6525504 0.4382996 0.2934318 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= 304 304 304 304 304 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. NBasis= 306 RedAO= T EigKep= 2.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 304 304 304 304 304 MxSgAt= 22 MxSgA2= 22. 1 3.02474460e+00 -2.71944334e+00 -2.96459349e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 7 8 1 1 6 1 1 8 1 1 6 1 1 6 9 9 9 6 9 9 9 0.001077179 -0.005468175 -0.004909741 -0.000702533 -0.000640734 -0.000172408 -0.001174563 0.003517093 0.001945246 0.001875423 -0.000314967 0.000194281 -0.000876401 -0.000311316 -0.000059625 -0.001132011 -0.001616468 -0.002095039 0.000638402 0.002317373 -0.001145389 0.000561714 0.002994477 -0.001713071 -0.000803036 0.000054694 0.000062804 0.000099933 0.000118630 -0.000050693 0.000062904 0.000091332 -0.000226365 -0.002405825 -0.000246828 0.000232832 0.000862964 -0.000480602 -0.000471910 0.000406163 0.000399331 0.000195350 0.000492528 -0.000431934 -0.001799260 0.000617312 0.000274947 0.000457222 -0.000225202 0.000472599 0.001033997 0.000309268 -0.000504730 0.000531790 0.000223140 0.021598187 0.021147176 0.006427823 -0.022204651 -0.019321429 0.009769878 0.000958531 0.005172832 -0.016105060 -0.000576791 0.000991398 0.022204651 0.005935887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.076482157896 -999.076482436505 -0.000000278609 -999.076482450112 -0.000000013607 -999.076482450516 -0.000000000404 -999.076482450789 -0.000000000274 -999.076482450789 0.000000000001 -999.076482451 6 9.913045966019e+02 -4.476922954348e+03 1.418927087017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2221093890. IVT= 305010 IEndB= 305010 NGot= 2952790016 MDV= 746163195 LenX= 746163195 LenY= 746069118 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT19759.900S 2024-12-10T19:14:08.000 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 N O H H C H H O H H C H H C F F F C F F F -0.071805 -0.120499 -0.371772 0.590680 0.457979 -0.385269 0.246715 0.247624 -0.751718 0.429886 0.435756 -0.412613 0.257673 0.252995 0.936854 -0.243918 -0.239663 -0.356913 0.916374 -0.283451 -0.275787 -0.259131 1.00000 -25.00367 -19.58598 -19.52343 -14.72814 -10.72840 -10.69947 -10.57404 -10.51373 -10.49797 -1.59064 -1.56160 -1.50202 -1.50041 -1.47117 -1.47002 -1.43970 -1.35724 -1.21791 -1.08226 -1.05363 -0.95986 -0.92648 -0.91686 -0.87959 -0.86169 -0.86058 -0.85488 -0.84263 -0.82708 -0.82258 -0.80002 -0.76761 -0.76279 -0.74549 -0.72860 -0.72203 -0.70398 -0.70041 -0.69528 -0.69368 -0.68259 -0.67879 -0.66557 -0.65933 -0.65044 -0.64609 -0.64112 -0.63982 -0.63469 -0.62347 -0.59888 -0.57771 -0.14978 -0.09889 -0.06611 -0.04583 -0.02855 -0.02292 -0.01390 -0.00569 -0.00308 0.00051 0.01194 0.01606 0.02509 0.03292 0.03717 0.04167 0.04544 0.05555 0.06415 0.07022 0.07399 0.07654 0.08308 0.08549 0.09531 0.10088 0.10219 0.10821 0.11278 0.11638 0.12643 0.12701 0.13490 0.14530 0.15079 0.15471 0.16482 0.17138 0.17605 0.18177 0.18666 0.19245 0.20038 0.20140 0.21881 0.22016 0.23385 0.24502 0.24860 0.26620 0.27103 0.28081 0.28489 0.29159 0.30061 0.30521 0.30875 0.31550 0.32505 0.32965 0.33265 0.33675 0.33912 0.34473 0.34974 0.35528 0.36498 0.36907 0.37559 0.39046 0.39665 0.41419 0.41812 0.42659 0.43179 0.44831 0.49365 0.57823 0.58619 0.62182 0.65046 0.66517 0.68764 0.69920 0.70841 0.73719 0.75324 0.76680 0.77130 0.80887 0.83040 0.84276 0.86909 0.87325 0.89904 0.92165 0.92920 0.94062 0.98317 1.00100 1.00398 1.01070 1.02499 1.04451 1.05060 1.05808 1.07259 1.07935 1.10900 1.14482 1.16553 1.17750 1.21927 1.25285 1.27868 1.30090 1.31254 1.36116 1.37368 1.37888 1.39363 1.41830 1.43616 1.44025 1.47080 1.50675 1.52930 1.53499 1.54920 1.55792 1.57464 1.57875 1.58224 1.58710 1.59240 1.59866 1.60995 1.61522 1.61785 1.62367 1.63031 1.63451 1.63903 1.64652 1.66445 1.67606 1.69162 1.70448 1.71290 1.72776 1.74386 1.76343 1.77082 1.78197 1.78493 1.78996 1.80048 1.80299 1.81855 1.82562 1.85020 1.86938 1.88595 1.90507 1.92091 1.93939 1.94802 1.97584 1.98392 1.98609 2.00650 2.01171 2.01886 2.02714 2.03891 2.03983 2.06102 2.07772 2.09757 2.10799 2.12501 2.14894 2.15654 2.19357 2.20140 2.22811 2.23091 2.25786 2.28054 2.28537 2.29669 2.31689 2.33023 2.34494 2.37038 2.38882 2.39892 2.44584 2.46551 2.48004 2.48531 2.51870 2.55552 2.61349 2.64044 2.65962 2.68844 2.70143 2.71245 2.73306 2.76259 2.78707 2.79769 2.81222 2.84038 2.85645 2.86913 2.89479 2.93947 3.01326 3.04318 3.12850 3.15418 3.16584 3.17369 3.18225 3.20385 3.22033 3.32211 3.35659 3.39093 3.40483 3.46396 3.48352 3.63909 4.13569 4.21697 4.30086 4.37288 4.51492 4.58772 4.66702 4.73513 5.64756 5.78165 5.88479 5.91991 6.42967 6.53730 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 N O H H C H H O H H C H H C F F F C F F F -0.054002 -0.136120 -0.378275 0.597154 0.456787 -0.392686 0.244927 0.243288 -0.743574 0.432497 0.436282 -0.399677 0.259805 0.250847 0.931110 -0.243946 -0.241172 -0.358185 0.915197 -0.264998 -0.288403 -0.266857 1.00000 3.12714422e+00 -2.65208219e+00 6.06235808e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9484 -6.7409 0.0154 10.4220 -36.4327 -61.3272 -71.2618 -24.5723 0.8524 5.6921 19.9078 -4.9866 -14.9212 -24.5723 0.8524 5.6921 176.2316 -50.3826 -2.3049 54.7260 -96.7217 -2.6417 7.9255 -3.2399 -5.2082 7.0817 -525.8852 -1905.4449 -245.1559 -440.4247 -16.3253 -120.5061 15.6284 -6.8272 -1.2285 -324.3028 -225.1949 -352.6686 24.9663 -34.3802 -19.8968 0 -999.0764825 8.389E-9 5.403E-6 14.8009971,-3.7074276,-11.0935695,-18.2689056,0.6337302,4.2319229 C01 [X(C5H8F6N1O2)] 3.1434871 -2.6465712 0.0064933 -0.000006599 -0.000000500 0.000000515 -0.000002026 -0.000000909 0.000002759 -0.000000956 0.000001501 0.000003954 0.000005706 0.000000381 0.000011733 0.000002849 -0.000000957 0.000003287 -0.000002397 -0.000002293 0.000000000 -0.000004753 0.000000966 -0.000006165 -0.000005653 0.000002097 -0.000000480 0.000001888 -0.000002181 0.000009092 -0.000003045 0.000005829 0.000014153 0.000004249 0.000000518 0.000014780 0.000005378 -0.000000682 -0.000002102 0.000002530 -0.000002427 -0.000006771 0.000005294 -0.000002185 -0.000002167 -0.000004346 0.000000521 -0.000004676 0.000005409 -0.000001448 -0.000006285 -0.000002220 -0.000000242 -0.000009278 0.000003279 -0.000001943 -0.000001750 -0.000007736 0.000004347 -0.000020008 -0.000002939 -0.000000253 -0.000005187 0.000009577 -0.000000826 0.000002050 -0.000003488 0.000000684 0.000002546 220.04941919999993 AuxInfo=1/0/N:1;6;12;15;19;16;17;18;20;21;22;2;3;9;4;5;7;8;10;11;13;14/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2195,.0837,.1669;1.3265,-.5147,.392;1.4272,-1.7732,-.3604;2.4413,-2.1313,-.1766;.7362,-2.3989,-.0478;.0831,1.3844,.9155;-.8928,1.424,1.4079;.8655,1.4646,1.6719;3.6829,-2.5661,.0678;4.1946,-2.1577,.7771;4.2794,-2.7928,-.6562;-.8933,-.4069,-.7291;-1.5379,.4268,-1.0107;-.4889,-.8506,-1.6426;-1.7638,-1.444,-.0332;-2.7346,-1.8726,-.8209;-2.2858,-.979,1.1014;-1.0079,-2.5478,.3138;.2019,2.5975,-.0048;.1312,3.7202,.7056;-.7851,2.62,-.9238;1.3665,2.5825,-.67; Gaussian 09 GINC-KIMIK2142 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 0 0 0 0 0 220.04941919999993 AuxInfo=1/0/N:1;6;12;15;19;16;17;18;20;21;22;2;3;9;4;5;7;8;10;11;13;14/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2195,.0837,.1669;1.3265,-.5147,.392;1.4272,-1.7732,-.3604;2.4413,-2.1313,-.1766;.7362,-2.3989,-.0478;.0831,1.3844,.9155;-.8928,1.424,1.4079;.8655,1.4646,1.6719;3.6829,-2.5661,.0678;4.1946,-2.1577,.7771;4.2794,-2.7928,-.6562;-.8933,-.4069,-.7291;-1.5379,.4268,-1.0107;-.4889,-.8506,-1.6426;-1.7638,-1.444,-.0332;-2.7346,-1.8726,-.8209;-2.2858,-.979,1.1014;-1.0079,-2.5478,.3138;.2019,2.5975,-.0048;.1312,3.7202,.7056;-.7851,2.62,-.9238;1.3665,2.5825,-.67; 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 18 19 20 21 22 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 19 19 19 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-23199.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 19 19 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 1.2784 1.5069 1.5106 1.4697 1.091 0.9833 1.3381 1.0938 1.0912 1.5273 0.9652 0.9651 1.0908 1.0931 1.5224 1.3216 1.3327 1.3821 1.3305 1.3488 1.3413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 6 6 20 20 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22 113.2608 126.1785 120.5561 111.72 104.9837 109.5073 113.0014 109.6135 110.0578 112.2817 108.9658 108.1695 107.6702 119.2498 120.8489 108.8492 109.8857 110.7902 111.8028 108.246 107.5064 108.4851 111.6253 112.0493 110.2477 109.4447 107.005 106.2054 110.1452 111.5258 110.9441 108.1103 108.6849 107.3164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 3 3 4 4 9 9 22 22 -1 -2 179.857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0223 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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 21 22 20 21 22 20 21 22 16 17 18 16 17 18 16 17 18 -179.6436 1.1351 -131.8762 -12.0476 107.8744 47.3939 167.2225 -72.8555 -160.1961 -40.6271 80.5141 20.6347 140.2037 -98.6551 173.9932 -64.4087 13.1713 -126.8779 -105.8409 114.1099 -177.4252 62.5337 -57.0416 61.492 -58.5491 -178.1243 -56.1243 -176.1654 64.2593 -179.8871 56.9563 -61.1 59.4277 -63.7289 178.2148 -57.4195 179.424 61.3676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00190 0.00367 0.00474 0.00590 0.00674 0.01061 0.02047 0.02296 0.02401 0.03319 0.04031 0.04161 0.04406 0.04621 0.04804 0.04984 0.07590 0.07836 0.08557 0.08831 0.09671 0.10386 0.10468 0.10531 0.10942 0.11926 0.13063 0.13449 0.16969 0.19071 0.20168 0.22056 0.23320 0.23707 0.23933 0.24316 0.25240 0.26566 0.27768 0.29284 0.32598 0.33643 0.34983 0.35124 0.35447 0.35786 0.36462 0.38041 0.39379 0.40807 0.43571 0.44344 0.47663 0.54153 0.54383 0.54508 0.55156 0.62346 0.84679 Angle between quadratic step and forces= 82.83 degrees. 1 2 0.00042592 0.00000031 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.41574 2.84757 2.85459 2.77733 2.06169 1.85815 2.52866 2.06702 2.06204 2.88620 1.82391 1.82375 2.06136 2.06560 2.87684 2.49738 2.51845 2.61176 2.51425 2.54879 2.53465 1.97677 2.20223 2.10410 1.94988 1.83231 1.91126 1.97225 1.91312 1.92087 1.95969 1.90181 1.88791 1.87920 2.08130 2.10921 1.89978 1.91787 1.93365 1.95133 1.88925 1.87634 1.89342 1.94823 1.95563 1.92419 1.91017 1.86759 1.85363 1.92240 1.94649 1.93634 1.88688 1.89691 1.87302 3.13910 3.12453 -3.13537 0.01981 -2.30167 -0.21027 1.88276 0.82718 2.91858 -1.27157 -2.79595 -0.70908 1.40524 0.36014 2.44702 -1.72186 3.03675 -1.12414 0.22988 -2.21444 -1.84727 1.99159 -3.09665 1.09142 -0.99556 1.07324 -1.02187 -3.10886 -0.97955 -3.07467 1.12154 -3.13962 0.99408 -1.06640 1.03721 -1.11228 3.11043 -1.00216 3.13154 1.07107 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00008 -0.00001 -0.00009 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00023 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00013 -0.00016 -0.00001 -0.00002 0.00024 0.00022 0.00024 0.00025 0.00023 0.00025 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 -0.00012 -0.00018 -0.00172 -0.00140 -0.00161 -0.00129 0.00026 0.00025 0.00023 0.00025 0.00025 0.00022 0.00026 0.00026 0.00023 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00008 -0.00001 -0.00009 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00023 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00013 -0.00016 -0.00001 -0.00002 0.00024 0.00022 0.00024 0.00025 0.00023 0.00025 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 -0.00012 -0.00018 -0.00172 -0.00140 -0.00161 -0.00129 0.00026 0.00025 0.00023 0.00025 0.00025 0.00022 0.00026 0.00026 0.00023 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 2.41574 2.84757 2.85458 2.77734 2.06176 1.85814 2.52857 2.06702 2.06204 2.88622 1.82392 1.82375 2.06136 2.06560 2.87684 2.49738 2.51844 2.61175 2.51425 2.54875 2.53465 1.97676 2.20222 2.10413 1.94989 1.83225 1.91124 1.97224 1.91311 1.92086 1.95972 1.90181 1.88790 1.87920 2.08107 2.10925 1.89978 1.91788 1.93365 1.95132 1.88926 1.87634 1.89342 1.94823 1.95563 1.92418 1.91017 1.86760 1.85364 1.92237 1.94651 1.93633 1.88688 1.89690 1.87304 3.13897 3.12437 -3.13538 0.01979 -2.30143 -0.21005 1.88300 0.82743 2.91882 -1.27132 -2.79590 -0.70901 1.40529 0.36019 2.44707 -1.72181 3.03663 -1.12432 0.22816 -2.21584 -1.84888 1.99030 -3.09640 1.09167 -0.99533 1.07349 -1.02162 -3.10863 -0.97929 -3.07441 1.12177 -3.13958 0.99412 -1.06635 1.03724 -1.11224 3.11047 -1.00213 3.13157 1.07110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002615 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.264233e-09 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132963736 0.000000 1.278352 0.000000 2.277012 1.469702 0.000000 3.156031 2.044362 1.090997 0.000000 2.544907 2.022876 0.983289 1.730753 0.000000 1.506868 2.329442 3.661219 4.371852 3.958208 0.000000 2.138606 3.116977 4.327966 5.125070 4.403073 1.093821 0.000000 2.142243 2.401694 3.863784 4.339358 4.230910 1.091186 1.778470 0.000000 4.361984 3.141075 2.429043 1.338110 2.953756 5.411399 6.217217 5.172747 0.000000 4.604112 3.327756 3.016594 1.996047 3.563575 5.428584 6.253629 5.000455 0.965173 0.000000 5.043268 3.874053 3.043311 2.011546 3.616563 6.125960 6.985207 5.932948 0.965085 1.569977 0.000000 1.510586 2.489152 2.717997 3.794478 2.662207 2.620484 2.814109 3.515811 5.122413 5.587526 5.696863 0.000000 2.143069 3.325428 3.748960 4.803452 3.752757 2.693498 2.694519 3.748299 6.113719 6.537352 6.658209 1.090826 0.000000 2.156116 2.747328 2.483267 3.517824 2.537976 3.444703 3.826538 4.263820 4.824154 5.431207 5.242252 1.093071 1.769562 0.000000 2.511513 3.254893 3.224660 4.263304 2.676213 3.508715 3.325827 4.275631 5.562070 6.055472 6.223157 1.522360 2.122866 2.137191 0.000000 3.678280 4.450546 4.188460 5.222258 3.594612 4.643546 4.384910 5.505621 6.515822 7.116793 7.076021 2.355206 2.599136 2.600570 1.321557 0.000000 2.877348 3.710385 4.068692 5.030505 3.531163 3.351357 2.794387 4.028300 6.262016 6.594679 7.034235 2.370013 2.645132 3.282481 1.332704 2.166850 0.000000 2.907415 3.096577 2.642865 3.508686 1.787416 4.124810 4.121307 4.631766 4.697344 5.237635 5.381130 2.384125 3.299013 2.641460 1.382081 2.173706 2.171251 0.000000 2.519638 3.332840 4.553074 5.235035 5.025040 1.527311 2.137992 2.129579 6.227819 6.258206 6.790110 3.278786 2.958080 3.879251 4.494247 5.410196 4.494751 5.295145 0.000000 3.677207 4.411519 5.743977 6.352533 6.194919 2.345750 2.610419 2.561398 7.248415 7.146091 7.841013 4.487893 4.071587 5.175960 5.550312 6.467001 5.299092 6.382670 1.330482 0.000000 2.937878 4.002027 4.950910 5.791569 5.317014 2.379820 2.622732 3.285875 6.916803 7.107511 7.417464 3.035072 2.320348 3.556571 4.273957 4.898362 4.393795 5.318524 1.348764 2.169096 0.000000 2.873941 3.274462 4.367060 4.859871 5.059503 2.365637 3.280849 2.642918 5.693726 5.706312 6.113842 3.747884 3.632907 4.021718 5.139729 6.057161 5.400050 5.738043 1.341277 2.170855 2.166822 0.000000 0.6525504 0.4382996 0.2934318 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= 306 RedAO= T EigKep= 2.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 304 304 304 304 304 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -999.076482450781 -999.076482451 1 9.913046001161e+02 -4.476922954848e+03 1.418927084003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2221093890. IVT= 305010 IEndB= 305010 NGot= 2952790016 MDV= 746163195 LenX= 746163195 LenY= 746069118 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. MDV= 2952789486 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2220796438. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2.06D-14 1.45D-09 XBig12= 3.02D+01 1.94D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.06D-14 1.45D-09 XBig12= 4.60D+00 2.87D-01. 66 vectors produced by pass 2 Test12= 2.06D-14 1.45D-09 XBig12= 9.23D-02 3.40D-02. 66 vectors produced by pass 3 Test12= 2.06D-14 1.45D-09 XBig12= 7.20D-04 2.95D-03. 66 vectors produced by pass 4 Test12= 2.06D-14 1.45D-09 XBig12= 5.44D-06 2.45D-04. 66 vectors produced by pass 5 Test12= 2.06D-14 1.45D-09 XBig12= 3.16D-08 2.08D-05. 62 vectors produced by pass 6 Test12= 2.06D-14 1.45D-09 XBig12= 1.53D-10 1.31D-06. 14 vectors produced by pass 7 Test12= 2.06D-14 1.45D-09 XBig12= 7.64D-13 8.45D-08. 3 vectors produced by pass 8 Test12= 2.06D-14 1.45D-09 XBig12= 1.62D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 475 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.381 -8.022 87.693 2.334 4.997 66.088 92.202 -8.771 86.887 2.640 5.769 77.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4921.300S 2024-12-10T19:21:00.000 -25.00367 -19.58598 -19.52343 -14.72814 -10.72840 -10.69947 -10.57404 -10.51373 -10.49797 -1.59064 -1.56160 -1.50202 -1.50041 -1.47117 -1.47002 -1.43970 -1.35724 -1.21791 -1.08226 -1.05363 -0.95986 -0.92648 -0.91686 -0.87959 -0.86169 -0.86058 -0.85488 -0.84263 -0.82708 -0.82258 -0.80002 -0.76761 -0.76279 -0.74549 -0.72860 -0.72203 -0.70398 -0.70041 -0.69528 -0.69368 -0.68259 -0.67879 -0.66557 -0.65933 -0.65044 -0.64609 -0.64112 -0.63982 -0.63469 -0.62347 -0.59888 -0.57771 -0.14978 -0.09889 -0.06611 -0.04583 -0.02855 -0.02292 -0.01390 -0.00569 -0.00308 0.00051 0.01194 0.01606 0.02509 0.03292 0.03717 0.04167 0.04544 0.05555 0.06415 0.07022 0.07399 0.07654 0.08308 0.08549 0.09531 0.10088 0.10219 0.10821 0.11278 0.11638 0.12643 0.12701 0.13490 0.14530 0.15079 0.15471 0.16482 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1.88595 1.90507 1.92091 1.93939 1.94802 1.97584 1.98392 1.98609 2.00650 2.01171 2.01886 2.02714 2.03891 2.03983 2.06102 2.07772 2.09757 2.10799 2.12501 2.14894 2.15654 2.19357 2.20140 2.22811 2.23091 2.25786 2.28054 2.28537 2.29669 2.31689 2.33023 2.34494 2.37038 2.38882 2.39892 2.44584 2.46551 2.48004 2.48531 2.51870 2.55552 2.61349 2.64044 2.65962 2.68844 2.70143 2.71245 2.73306 2.76259 2.78707 2.79769 2.81222 2.84038 2.85645 2.86913 2.89479 2.93947 3.01326 3.04318 3.12850 3.15418 3.16584 3.17369 3.18225 3.20385 3.22033 3.32211 3.35659 3.39093 3.40483 3.46396 3.48352 3.63909 4.13569 4.21697 4.30086 4.37289 4.51492 4.58772 4.66702 4.73513 5.64756 5.78165 5.88479 5.91991 6.42967 6.53730 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 N O H H C H H O H H C H H C F F F C F F F -0.054002 -0.136120 -0.378275 0.597154 0.456787 -0.392686 0.244928 0.243288 -0.743574 0.432497 0.436282 -0.399677 0.259805 0.250847 0.931110 -0.243946 -0.241172 -0.358185 0.915198 -0.264998 -0.288403 -0.266858 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 17 18 19 20 21 22 C N O C O C C F F F C F F F -0.054002 -0.136120 0.675666 0.095530 0.125206 0.110975 0.931110 -0.243946 -0.241172 -0.358185 0.915198 -0.264998 -0.288403 -0.266858 1.00000 3.12714246e+00 -2.65208163e+00 6.06251695e-03 8.73806437e+01 -8.02248766e+00 8.76925478e+01 2.33445240e+00 4.99730166e+00 6.60882638e+01 -10.9943 -8.9903 -5.5859 -0.0009 0.0003 0.0007 28.0405 37.5612 47.0391 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 26.7359 37.4004 47.0083 60.8028 67.7241 97.5473 122.6799 136.2741 178.5519 238.3831 263.8516 304.6392 313.2605 350.0921 368.0185 385.7959 424.6855 462.6942 510.8575 524.4763 531.6342 532.8699 536.6202 552.6353 622.4426 644.8972 665.5388 761.7431 829.9348 839.6108 865.0343 907.9134 936.1386 970.3138 1076.3733 1144.9086 1179.4732 1217.6100 1233.8205 1239.9552 1272.0431 1301.3192 1303.4940 1332.4502 1399.5196 1412.5924 1487.6800 1489.5311 1498.5048 1605.7398 1655.7782 1754.4200 1894.4069 3115.4356 3127.8287 3186.9951 3200.2767 3578.3880 3850.0664 3956.8129 10.0294 7.3745 8.2576 4.7029 7.1680 1.3282 3.3578 9.2528 7.0413 6.7701 10.2775 5.6425 6.0820 2.0411 3.4205 2.8582 2.5826 2.8969 1.5175 8.7265 9.6968 4.8420 7.8612 4.7006 1.4268 4.8532 3.9349 8.0257 7.4787 4.0165 5.6287 3.1922 2.2899 2.3578 2.2693 2.0268 1.2192 3.4048 2.7834 3.1114 5.4118 2.9625 3.1540 2.0648 2.1185 2.1568 1.0999 1.0609 1.0933 1.1389 1.1792 5.1187 1.1099 1.0618 1.0635 1.1063 1.1037 1.0671 1.0435 1.0859 0.0042 0.0061 0.0108 0.0102 0.0194 0.0074 0.0298 0.1012 0.1323 0.2267 0.4216 0.3085 0.3516 0.1474 0.2729 0.2506 0.2744 0.3654 0.2333 1.4143 1.6147 0.8101 1.3337 0.8458 0.3257 1.1892 1.0269 2.7438 3.0350 1.6682 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