Gaussian 09 GINC-KIMIK2091 EGARCIAP ts EM64L-G09RevD.01 10-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 25 25 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 175.0962032 1 1 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;25;2;22;6;9;4;5;7;8;10;11;13;14;19;21;23;24/rA:25nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0N0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6581,.5001,-.5631;1.8483,.6447,-.5811;.9093,.5014,-2.2647;.1847,1.2987,-2.4584;1.8768,.8759,-2.6043;2.2119,1.0574,1.7547;2.3247,.3778,2.4435;2.977,1.6373,1.7998;1.9398,-1.0055,3.5812;2.4799,-1.8013,3.6161;1.7448,-.7751,4.4952;.5984,-.8854,-2.7694;1.3779,-1.5922,-2.4785;-.3717,-1.2514,-2.4301;-.6293,.2907,.0685;-.6505,-.2468,1.3574;-1.8231,.6088,-.5825;-1.9024,-.4356,1.9403;.2558,-.5093,1.8897;-3.0089,.3829,.1094;-1.8519,1.0236,-1.5838;-3.0526,-.1297,1.3405;-1.9765,-.8523,2.94;-3.9641,.6214,-.348;.5832,-.8189,-4.1177; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1008.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,11=1,14=-1,18=20,26=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 ts 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 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 12 12 12 1 12 1 14 1 1 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 2 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 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 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 3 6 6 7 7 9 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 2 3 15 6 4 5 12 7 8 9 19 10 11 19 13 14 25 16 17 18 19 20 21 22 23 22 24 1.1992 1.72 1.4491 2.3996 1.0946 1.0917 1.5082 0.9742 0.9611 1.8319 2.3182 0.9624 0.9626 2.4379 1.0917 1.091 1.35 1.3966 1.3965 1.3938 1.0833 1.3913 1.0842 1.3327 1.0856 1.3344 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 1 4 4 5 2 2 7 6 6 7 7 10 10 11 3 3 3 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 7 17 17 22 18 1 1 1 2 3 3 3 3 3 3 6 6 6 7 7 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 3 15 15 6 4 5 12 5 12 12 7 8 8 9 19 10 11 11 19 19 13 14 25 14 25 25 16 17 17 18 19 19 20 21 21 22 23 23 16 22 24 24 20 80.8003 154.9211 124.1256 99.0057 94.5276 115.9444 107.4756 106.3618 118.2997 113.2047 125.8602 105.6679 107.1906 160.3142 89.6976 121.9394 116.8457 106.0892 125.5281 118.0471 111.0347 112.807 106.935 109.5621 107.8263 108.4915 118.1181 121.5585 120.3232 116.8554 122.2783 120.8662 117.375 122.7083 119.9149 123.768 119.8962 116.3357 140.4661 123.3032 120.3166 116.3798 118.3704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 9 9 19 19 16 16 2 2 -1 -2 192.667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.1777 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 15 2 2 2 15 15 15 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 6 6 6 10 10 11 11 1 1 17 17 1 1 16 16 15 15 19 19 15 18 15 15 21 21 16 23 17 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 20 20 2 2 3 3 3 3 3 3 15 15 15 15 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 19 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 6 6 4 5 12 4 5 12 16 17 16 17 7 8 13 14 25 13 14 25 13 14 25 9 19 9 19 10 11 16 15 18 15 18 18 19 18 19 20 21 20 21 22 23 22 23 7 7 22 24 22 24 20 20 18 18 172.0998 -13.7904 -126.0547 -15.3972 112.3773 56.9574 167.6149 -64.6106 -19.8798 160.3159 153.091 -26.7133 84.8758 -149.5689 -72.503 50.9236 170.1131 -177.7815 -54.3549 64.8346 56.8433 -179.7301 -60.5406 -66.5265 -57.917 168.5538 177.1633 126.3336 -100.7015 -16.8294 -83.7693 101.7098 139.3414 -35.1795 179.9242 -0.104 -0.269 179.7028 -179.4606 0.0611 0.7394 -179.7389 -0.2371 179.8703 179.7906 -0.1019 49.118 -130.9113 -0.7748 179.4476 179.6895 -0.0881 0.2297 -179.8743 0.2986 -179.9157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 138 150 0.10000e-02 0.10000e-05 F 25 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= 307 RedAO= T EigKep= 2.88D-06 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 Berny optimization. saddle point Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01233 0.00017 0.00039 0.00069 0.00150 0.00205 0.00253 0.00364 0.00435 0.00472 0.00496 0.00635 0.00693 0.00875 0.01113 0.01245 0.01424 0.01523 0.01762 0.02220 0.02338 0.02435 0.02848 0.02930 0.03501 0.03887 0.03977 0.05029 0.05587 0.06768 0.06819 0.07813 0.08287 0.10074 0.10768 0.12950 0.13012 0.13407 0.13794 0.14326 0.16439 0.17180 0.19033 0.20996 0.22069 0.22397 0.25630 0.26758 0.32048 0.32562 0.34662 0.34927 0.35080 0.35586 0.36057 0.36666 0.36792 0.37414 0.40924 0.44683 0.47538 0.48409 0.49967 0.52383 0.55323 0.56284 0.56305 0.56422 0.94883 3.063341794e-10 -1.55250869e-08 Linear search 1 2 0.00028181 0.00000007 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.26840 3.23012 2.73343 4.60044 2.07073 2.06516 2.88280 1.84046 1.81601 3.46781 4.34022 1.81885 1.81923 4.59180 2.06549 2.06583 2.59858 2.64132 2.64075 2.63389 2.04718 2.62921 2.04932 2.51856 2.05145 2.52152 2.05112 1.35771 2.74134 2.18127 1.69532 1.65542 2.08879 1.87779 1.84884 2.03922 1.94448 2.26906 1.85602 1.86904 2.78930 1.55263 2.12079 2.03622 1.85100 2.18889 2.07883 1.93050 1.96422 1.83196 1.92509 1.91140 1.89780 2.05959 2.12130 2.10226 2.03726 2.13567 2.11025 2.04718 2.14561 2.09038 2.16032 2.09238 2.03047 2.48617 2.15138 2.09848 2.03330 2.06789 3.40974 3.26882 2.97957 -0.27311 -2.27985 -0.33501 1.90638 0.91449 2.85933 -1.18247 -0.28008 2.87015 2.72888 -0.40408 1.42518 -2.58503 -1.33609 0.82596 2.88709 3.11351 -1.00762 1.05350 0.98552 -3.13562 -1.07449 -1.10310 -0.96901 2.91175 3.04584 2.18272 -1.79422 -0.34656 -1.51603 1.72732 2.36772 -0.67211 -3.13697 0.00581 -0.00392 3.13887 -3.13898 -0.00376 0.01146 -3.13651 -0.00302 3.13493 3.13740 -0.00784 0.84567 -2.29468 -0.01320 3.13513 3.13456 -0.00030 0.00176 -3.13631 0.00671 -3.14138 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00017 0.00000 0.00016 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00021 0.00000 0.00000 0.00017 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 0.00012 0.00010 0.00019 -0.00008 0.00000 -0.00004 0.00003 -0.00007 0.00024 -0.00007 -0.00001 0.00010 -0.00004 -0.00011 0.00008 0.00000 -0.00005 0.00016 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00026 0.00017 -0.00008 -0.00004 0.00040 0.00046 0.00028 0.00041 0.00046 0.00029 0.00002 0.00006 0.00005 0.00009 -0.00024 -0.00008 0.00008 0.00010 0.00010 -0.00017 -0.00015 -0.00015 -0.00008 -0.00007 -0.00007 0.00108 0.00041 0.00094 0.00026 -0.00079 -0.00084 -0.00077 0.00015 0.00027 0.00001 0.00013 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00051 0.00049 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00017 0.00000 0.00016 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00021 0.00000 0.00000 0.00017 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 0.00012 0.00010 0.00019 -0.00008 0.00000 -0.00004 0.00003 -0.00007 0.00024 -0.00007 -0.00001 0.00010 -0.00004 -0.00011 0.00008 0.00000 -0.00005 0.00016 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00026 0.00017 -0.00008 -0.00004 0.00040 0.00046 0.00028 0.00041 0.00046 0.00029 0.00002 0.00006 0.00005 0.00009 -0.00024 -0.00008 0.00008 0.00010 0.00010 -0.00017 -0.00015 -0.00015 -0.00008 -0.00007 -0.00007 0.00108 0.00041 0.00094 0.00026 -0.00079 -0.00084 -0.00077 0.00015 0.00027 0.00001 0.00013 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00051 0.00049 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 2.26841 3.22995 2.73343 4.60060 2.07072 2.06517 2.88281 1.84046 1.81601 3.46776 4.34000 1.81885 1.81923 4.59196 2.06549 2.06582 2.59855 2.64131 2.64076 2.63389 2.04717 2.62921 2.04932 2.51857 2.05145 2.52152 2.05112 1.35773 2.74120 2.18139 1.69542 1.65561 2.08871 1.87779 1.84880 2.03925 1.94441 2.26930 1.85595 1.86903 2.78940 1.55259 2.12068 2.03630 1.85100 2.18884 2.07899 1.93049 1.96422 1.83195 1.92511 1.91140 1.89780 2.05955 2.12134 2.10226 2.03727 2.13565 2.11026 2.04717 2.14561 2.09039 2.16032 2.09239 2.03048 2.48622 2.15138 2.09848 2.03330 2.06789 3.40999 3.26899 2.97950 -0.27315 -2.27945 -0.33455 1.90666 0.91489 2.85980 -1.18218 -0.28006 2.87020 2.72894 -0.40399 1.42494 -2.58511 -1.33601 0.82606 2.88718 3.11335 -1.00778 1.05335 0.98544 -3.13569 -1.07456 -1.10202 -0.96861 2.91269 3.04610 2.18193 -1.79506 -0.34733 -1.51588 1.72759 2.36773 -0.67198 -3.13695 0.00581 -0.00393 3.13883 -3.13900 -0.00379 0.01147 -3.13650 -0.00300 3.13492 3.13744 -0.00783 0.84618 -2.29420 -0.01320 3.13515 3.13456 -0.00028 0.00175 -3.13629 0.00671 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001042 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.609382e-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 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 3 6 6 7 7 9 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 2 3 15 6 4 5 12 7 8 9 19 10 11 19 13 14 25 16 17 18 19 20 21 22 23 22 24 1.2004 1.7093 1.4465 2.4344 1.0958 1.0928 1.5255 0.9739 0.961 1.8351 2.2967 0.9625 0.9627 2.4299 1.093 1.0932 1.3751 1.3977 1.3974 1.3938 1.0833 1.3913 1.0845 1.3328 1.0856 1.3343 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 1 4 4 5 2 2 7 6 6 7 7 10 10 11 3 3 3 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 7 17 17 22 18 1 1 1 2 3 3 3 3 3 3 6 6 6 7 7 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 3 15 15 6 4 5 12 5 12 12 7 8 8 9 19 10 11 11 19 19 13 14 25 14 25 25 16 17 17 18 19 19 20 21 21 22 23 23 16 22 24 24 20 77.7908 157.0671 124.9778 97.1349 94.8483 119.6787 107.5896 105.9305 116.8386 111.4107 130.0077 106.342 107.0881 159.8151 88.9592 121.5126 116.6671 106.0546 125.4142 119.1081 110.6096 112.5415 104.9636 110.2997 109.515 108.736 118.0058 121.5415 120.4508 116.7266 122.3649 120.9085 117.2946 122.9342 119.7702 123.7774 119.8847 116.3376 142.4468 123.265 120.2341 116.4998 118.4816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 9 19 16 2 -1 195.3636 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 15 2 2 2 15 15 15 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 6 6 6 10 10 11 11 1 1 17 17 1 1 16 16 15 15 19 19 15 18 15 15 21 21 16 23 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 20 2 2 3 3 3 3 3 3 15 15 15 15 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 19 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 6 6 4 5 12 4 5 12 16 17 16 17 7 8 13 14 25 13 14 25 13 14 25 9 19 9 19 10 11 16 15 18 15 18 18 19 18 19 20 21 20 21 22 23 22 23 7 7 22 24 22 24 20 20 18 170.7169 -15.6481 -130.6259 -19.1944 109.2276 52.3962 163.8277 -67.7504 -16.0476 164.4472 156.3534 -23.1518 81.6568 -148.1113 -76.5523 47.324 165.4178 178.3911 -57.7326 60.3612 56.466 -179.6577 -61.5639 -63.203 -55.5204 166.8311 174.5138 125.0606 -102.801 -19.8565 -86.8623 98.9681 135.6604 -38.5091 -179.7353 0.333 -0.2245 179.8438 -179.8501 -0.2156 0.6567 -179.7088 -0.1729 179.6183 179.7599 -0.4489 48.4533 -131.4757 -0.7562 179.6297 179.5972 -0.0169 0.1009 -179.6971 0.3845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0143755416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.0962032 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1.556305 0.000000 4.634865 4.579618 6.185151 6.736498 6.598277 2.769666 1.835086 3.354102 0.000000 5.168354 5.018514 6.603727 7.265267 6.976488 3.417660 2.477970 3.926591 0.962494 0.000000 5.358256 5.359241 6.970064 7.436342 7.395001 3.331907 2.424885 3.813432 0.962695 1.538076 0.000000 2.612456 2.878828 1.525513 2.244403 2.176844 5.158721 5.668536 5.710526 6.596047 6.853474 7.452290 0.000000 2.969106 2.910132 2.166959 3.128314 2.502823 5.059569 5.461061 5.574910 6.301863 6.418570 7.215578 1.093013 0.000000 2.738834 3.368091 2.191087 2.621371 3.098575 5.383488 5.792249 6.071397 6.483680 6.759940 7.299432 1.093188 1.794104 0.000000 1.446469 2.594486 2.801558 2.817869 3.735204 3.401086 3.808017 4.227902 4.551238 5.178982 5.140119 3.348323 3.848102 2.973699 0.000000 2.438154 3.305357 4.019175 4.182098 4.871042 3.165613 3.223925 4.101380 3.480533 4.144058 3.973134 4.416590 4.676925 3.961457 1.397726 0.000000 2.481907 3.672677 3.206482 2.799979 4.225717 4.709208 5.161322 5.479308 5.840022 6.483842 6.352467 3.621146 4.404546 3.043123 1.397427 2.426153 0.000000 3.697386 4.664956 5.150178 5.142607 6.086498 4.387029 4.325763 5.301790 4.167618 4.827272 4.428924 5.415966 5.769805 4.752340 2.376676 1.393794 2.733075 0.000000 2.681406 3.184124 4.332638 4.698147 5.027159 2.478368 2.296743 3.433904 2.429873 3.088884 3.017771 4.745527 4.775367 4.448490 2.179067 1.083319 3.421540 2.160426 0.000000 3.727293 4.918894 4.582844 4.164863 5.613950 5.542615 5.835899 6.368517 6.177503 6.842750 6.544657 4.831886 5.569173 4.070827 2.381537 2.744020 1.391320 2.291902 3.826555 0.000000 2.762591 3.848184 2.884641 2.201434 3.853001 5.290978 5.869266 5.961046 6.734240 7.358086 7.291229 3.335449 4.294333 2.881648 2.185556 3.426183 1.084451 3.816216 4.347644 2.147121 0.000000 4.213028 5.332452 5.396298 5.159065 6.409492 5.431670 5.513559 6.312465 5.494816 6.154418 5.737012 5.607170 6.162362 4.820954 2.766949 2.405090 2.398502 1.332767 3.375385 1.334330 3.363892 0.000000 4.583895 5.432482 6.110878 6.175996 7.008385 4.754629 4.482670 5.652186 3.899643 4.514762 3.982209 6.332341 6.572650 5.667157 3.371188 2.151500 3.818002 1.085582 2.491197 3.257314 4.900401 2.058775 0.000000 4.625882 5.819360 5.235955 4.667305 6.258579 6.571644 6.901556 7.366690 7.248472 7.913431 7.585623 5.418029 6.254906 4.618564 3.376412 3.828809 2.152835 3.258038 4.910794 1.085406 2.476317 2.061791 4.116304 0.000000 3.788896 3.980463 2.302480 2.660483 2.590164 6.369123 6.951172 6.831337 7.957639 8.210703 8.811926 1.375111 2.022321 2.012885 4.501518 5.680327 4.473850 6.593807 6.084602 5.653670 3.891056 6.602247 7.556558 6.035709 0.000000 0.7478182 0.4918126 0.3289859 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= 305 305 305 305 305 MxSgAt= 25 MxSgA2= 25. 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= 307 RedAO= T EigKep= 2.76D-06 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 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= 305 305 305 305 305 MxSgAt= 25 MxSgA2= 25. 1 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. 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= 2952789455 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2249873778. 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.62D-14 1.28D-09 XBig12= 1.98D-01 1.30D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.62D-14 1.28D-09 XBig12= 4.87D-02 5.12D-02. 72 vectors produced by pass 2 Test12= 1.62D-14 1.28D-09 XBig12= 1.35D-03 5.48D-03. 72 vectors produced by pass 3 Test12= 1.62D-14 1.28D-09 XBig12= 1.23D-05 4.11D-04. 72 vectors produced by pass 4 Test12= 1.62D-14 1.28D-09 XBig12= 9.85D-08 3.16D-05. 72 vectors produced by pass 5 Test12= 1.62D-14 1.28D-09 XBig12= 6.72D-10 2.43D-06. 69 vectors produced by pass 6 Test12= 1.62D-14 1.28D-09 XBig12= 4.33D-12 1.52D-07. 48 vectors produced by pass 7 Test12= 1.62D-14 1.28D-09 XBig12= 2.47D-13 5.75D-08. 13 vectors produced by pass 8 Test12= 1.62D-14 1.28D-09 XBig12= 5.41D-15 6.11D-09. 4 vectors produced by pass 9 Test12= 1.62D-14 1.28D-09 XBig12= 2.95D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 566 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 155.391 2.674 91.037 0.662 -15.427 150.488 1.59113214e+00 -1.63609575e-02 6.28511462e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 7 6 1 1 8 1 1 8 1 1 6 1 1 6 6 6 6 1 6 1 7 1 1 9 -0.006296528 -0.002721128 -0.004953177 0.006371255 -0.000105981 0.000149849 0.001431816 0.013297731 0.012442277 -0.000956651 -0.001045599 -0.002403711 0.000670900 -0.001434511 -0.002812415 -0.000609682 0.000115102 -0.001633205 -0.000037300 -0.000587266 0.000220319 0.000165417 0.000184339 -0.000062629 -0.000023178 0.000164398 -0.000350229 0.000033376 -0.000018669 0.000057006 0.000014190 0.000044770 0.000094141 0.000601168 -0.014404062 0.012183637 0.001260945 0.000064235 0.004434644 -0.001848228 0.000546110 0.002219675 -0.000128730 0.000236542 0.000821768 0.000312273 -0.000207229 0.000478127 0.000155095 0.000063067 -0.000659799 -0.000018103 0.000236010 0.000215666 0.000050690 -0.000072070 0.000158479 -0.000469889 0.000125385 0.000096021 -0.000300595 0.000192066 -0.000092274 0.000346163 -0.000081723 -0.000122378 -0.000039106 -0.000213387 -0.000087047 0.000190319 -0.000032088 -0.000207766 -0.000875615 0.005653959 -0.020186975 0.020186975 0.004157862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.329276612238 -671.329660024978 -0.000383412740 -671.329678142124 -0.000018117146 -671.329680664329 -0.000002522205 -671.329681208936 -0.000000544608 -671.329681244012 -0.000000035076 -671.329681252660 -0.000000008648 -671.329681253677 -0.000000001017 -671.329681253819 -0.000000000142 -671.329681253821 -0.000000000001 -671.329681253829 -0.000000000008 -671.329681253827 0.000000000002 -671.329681253864 -0.000000000038 -671.329681254 13 6.654644443843e+02 -3.099714302962e+03 9.898777832007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2250171109. IVT= 305645 IEndB= 305645 NGot= 2952790016 MDV= 717227810 LenX= 717227810 LenY= 717133120 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT10359.400S 2024-12-10T11:29:43.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 17 18 20 22 25 C N C O O C C C C C C N F -1.280721 0.093606 0.065281 0.043567 0.026611 0.477011 0.847347 1.143527 0.410588 -0.350054 -0.184565 -0.040808 -0.251390 1.00000 -10.60615 -10.56697 -10.55332 -10.52854 -10.49232 -10.49038 -10.49021 -10.48275 -1.46356 -1.29782 -1.27014 -1.23739 -1.20581 -1.10261 -1.05599 -1.02619 -0.94430 -0.92272 -0.89047 -0.82968 -0.78246 -0.77469 -0.77281 -0.75818 -0.75281 -0.73805 -0.73453 -0.71864 -0.70845 -0.67948 -0.67701 -0.67168 -0.66361 -0.64073 -0.63800 -0.61277 -0.60315 -0.59165 -0.59099 -0.55561 -0.53505 -0.52726 -0.49872 -0.48861 -0.18850 -0.17491 -0.10459 -0.07997 -0.06293 -0.05418 -0.04515 -0.03615 -0.03204 -0.01817 -0.00553 -0.00425 0.00184 0.00903 0.01594 0.01785 0.02503 0.02906 0.03510 0.04018 0.04823 0.05548 0.06376 0.06509 0.07138 0.07968 0.08155 0.08535 0.09019 0.09743 0.10049 0.10272 0.11470 0.11712 0.12480 0.13079 0.13363 0.14274 0.14338 0.15156 0.15519 0.16067 0.16386 0.17269 0.17611 0.18144 0.18539 0.18898 0.19623 0.19802 0.20297 0.20511 0.21203 0.21381 0.21630 0.22439 0.22571 0.23226 0.24264 0.24800 0.25155 0.26284 0.26849 0.27441 0.28490 0.28958 0.29356 0.30204 0.31624 0.32421 0.32710 0.33180 0.34350 0.35613 0.38074 0.39592 0.40382 0.47013 0.50183 0.50323 0.55038 0.56724 0.59001 0.61942 0.62615 0.64368 0.65431 0.66131 0.67347 0.68575 0.69938 0.70139 0.70864 0.73674 0.74995 0.77520 0.81081 0.82493 0.83755 0.85545 0.86718 0.87833 0.87946 0.89328 0.90087 0.91476 0.92081 0.93463 0.93792 0.97056 0.97429 0.98345 0.99621 1.00865 1.03087 1.03380 1.04017 1.05689 1.06791 1.07409 1.08673 1.09177 1.10731 1.11960 1.13511 1.14757 1.15801 1.16414 1.17041 1.17768 1.19244 1.20933 1.23379 1.24011 1.26272 1.28401 1.29842 1.32176 1.34456 1.36070 1.38105 1.40718 1.42447 1.42663 1.45058 1.45377 1.46923 1.49734 1.50292 1.53247 1.56451 1.57105 1.59651 1.60413 1.62033 1.63071 1.64334 1.67603 1.69892 1.71781 1.75061 1.76518 1.77178 1.77569 1.79243 1.80038 1.81673 1.85075 1.86991 1.89384 1.90527 1.91077 1.94151 1.94495 1.96511 1.98868 1.99505 2.01468 2.03747 2.05367 2.06818 2.07347 2.11231 2.13156 2.14789 2.19287 2.19906 2.20294 2.23268 2.23594 2.25307 2.28188 2.28640 2.30182 2.33279 2.35100 2.37943 2.39252 2.41217 2.43245 2.45191 2.48224 2.48580 2.49518 2.51144 2.52245 2.53882 2.54972 2.56123 2.57113 2.58960 2.60123 2.60260 2.61894 2.62474 2.63420 2.64762 2.66324 2.69507 2.74307 2.76248 2.76985 2.78705 2.82071 2.85173 2.93943 2.99068 3.00526 3.03448 3.08790 3.13675 3.18789 3.19523 3.23454 3.26015 3.29695 3.31162 3.33618 3.36934 3.42580 3.43010 3.47546 3.49952 3.60108 3.78018 4.13251 4.15902 4.21379 4.23198 4.31808 4.34742 4.36797 4.43373 4.45022 4.48328 4.59802 4.77553 5.49364 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 23 24 25 C N C H H O H H O H H C H H C C C C H C H N H H F -1.275048 0.068589 -0.458007 0.245658 0.297517 -0.801047 0.430396 0.398460 -0.771032 0.397929 0.399325 0.090203 0.202943 0.190520 0.850161 1.005485 0.200598 -0.560315 0.210138 -0.398613 0.178526 -0.038416 0.194450 0.199159 -0.257579 1.00000 1.50880863e+00 -1.14610228e-02 6.46994190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8350 -0.0291 1.6445 4.1728 -56.6189 -66.3478 -39.1295 -3.3929 13.9329 -11.0843 -2.5868 -12.3157 14.9025 -3.3929 13.9329 -11.0843 65.8237 -12.2242 156.3216 29.6457 9.2952 11.3855 77.2354 -24.2126 4.0137 -10.0241 -1376.2435 -245.7653 -1565.0081 -18.7365 226.5946 -12.4023 -5.0449 278.8329 -171.3681 -236.2569 -435.7669 -308.2866 -25.9066 58.4338 -55.4481 0 -671.3296813 1.5E-9 6.581E-6 -1.9232302,-9.1564281,11.0796583,-2.522567,10.3587598,-8.240871 C01 [X(C8H12F1N2O2)] 1.5146263 -0.0137848 0.6545377 -0.000005511 0.000001767 -0.000000616 -0.000002002 0.000009017 -0.000006346 -0.000002148 0.000008240 0.000007587 0.000004306 0.000008660 0.000000117 0.000001023 0.000013325 0.000009839 -0.000003066 0.000001038 0.000007760 -0.000003718 0.000002266 0.000004478 -0.000007244 0.000004488 0.000007931 -0.000000369 -0.000005075 -0.000001511 0.000002789 -0.000003219 -0.000003246 -0.000001595 -0.000008353 -0.000000730 0.000004086 0.000012568 -0.000012006 0.000007969 0.000014455 -0.000005793 0.000007281 0.000007940 -0.000004907 0.000000752 -0.000001318 0.000003060 -0.000000581 -0.000004111 -0.000004493 -0.000002816 -0.000005537 0.000001432 0.000001563 -0.000010890 -0.000001749 0.000000589 -0.000004251 -0.000004404 -0.000002085 -0.000009210 -0.000001959 -0.000003718 -0.000001688 0.000002035 -0.000001607 -0.000014849 -0.000003224 0.000000224 -0.000016167 -0.000004441 -0.000001581 -0.000012487 -0.000001947 0.000007458 0.000013394 0.000013134 175.0962032 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;25;2;22;6;9;4;5;7;8;10;11;13;14;19;21;23;24/rA:25nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0N0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6541,.4703,-.5714;1.8468,.5822,-.6482;.9039,.5258,-2.2614;.1408,1.291,-2.4428;1.8374,.9333,-2.6574;2.2674,.9672,1.7185;2.3444,.3314,2.4523;3.0317,1.5476,1.7664;1.8791,-.969,3.6606;2.3873,-1.7819,3.7455;1.6917,-.6771,4.5587;.6262,-.8686,-2.8146;1.4615,-1.5405,-2.6014;-.3075,-1.2918,-2.4347;-.6271,.2766,.0715;-.6382,-.24,1.3702;-1.8252,.5828,-.5792;-1.8871,-.4211,1.9621;.2714,-.4904,1.9026;-3.0064,.3651,.1231;-1.8637,.9807,-1.5873;-3.0407,-.1284,1.3623;-1.9558,-.8251,2.9673;-3.9641,.5922,-.3345;.5116,-.695,-4.1738; Gaussian 09 GINC-KIMIK2091 EGARCIAP ts 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 0 0 0 175.0962032 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;25;2;22;6;9;4;5;7;8;10;11;13;14;19;21;23;24/rA:25nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0N0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6541,.4703,-.5714;1.8468,.5822,-.6482;.9039,.5258,-2.2614;.1408,1.291,-2.4428;1.8374,.9333,-2.6574;2.2674,.9672,1.7185;2.3444,.3314,2.4523;3.0317,1.5476,1.7664;1.8791,-.969,3.6606;2.3873,-1.7819,3.7455;1.6917,-.6771,4.5587;.6262,-.8686,-2.8146;1.4615,-1.5405,-2.6014;-.3075,-1.2918,-2.4347;-.6271,.2766,.0715;-.6382,-.24,1.3702;-1.8252,.5828,-.5792;-1.8871,-.4211,1.9621;.2714,-.4904,1.9026;-3.0064,.3651,.1231;-1.8637,.9807,-1.5873;-3.0407,-.1284,1.3623;-1.9558,-.8251,2.9674;-3.9641,.5922,-.3345;.5116,-.695,-4.1738; ts 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 23 24 25 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 12 12 12 1 12 1 14 1 1 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 2 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -4.5500000 -1.0000000 -1.0000000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-1009.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 3 6 6 7 7 9 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 2 3 15 6 4 5 12 7 8 9 19 10 11 19 13 14 25 16 17 18 19 20 21 22 23 22 24 1.2004 1.7093 1.4465 2.4344 1.0958 1.0928 1.5255 0.9739 0.961 1.8351 2.2967 0.9625 0.9627 2.4299 1.093 1.0932 1.3751 1.3977 1.3974 1.3938 1.0833 1.3913 1.0845 1.3328 1.0856 1.3343 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 1 4 4 5 2 2 7 6 6 7 7 10 10 11 3 3 3 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 7 17 17 22 18 1 1 1 2 3 3 3 3 3 3 6 6 6 7 7 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 3 15 15 6 4 5 12 5 12 12 7 8 8 9 19 10 11 11 19 19 13 14 25 14 25 25 16 17 17 18 19 19 20 21 21 22 23 23 16 22 24 24 20 77.7908 157.0671 124.9778 97.1349 94.8483 119.6787 107.5896 105.9305 116.8386 111.4107 130.0077 106.342 107.0881 159.8151 88.9592 121.5126 116.6671 106.0546 125.4142 119.1081 110.6096 112.5415 104.9636 110.2997 109.515 108.736 118.0058 121.5415 120.4508 116.7266 122.3649 120.9085 117.2946 122.9342 119.7702 123.7774 119.8847 116.3376 142.4468 123.265 120.2341 116.4998 118.4816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 9 9 19 19 16 16 2 2 -1 -2 195.3636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.2897 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 15 2 2 2 15 15 15 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 6 6 6 10 10 11 11 1 1 17 17 1 1 16 16 15 15 19 19 15 18 15 15 21 21 16 23 17 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 20 20 2 2 3 3 3 3 3 3 15 15 15 15 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 19 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 6 6 4 5 12 4 5 12 16 17 16 17 7 8 13 14 25 13 14 25 13 14 25 9 19 9 19 10 11 16 15 18 15 18 18 19 18 19 20 21 20 21 22 23 22 23 7 7 22 24 22 24 20 20 18 18 170.7169 -15.6481 -130.6259 -19.1944 109.2276 52.3962 163.8277 -67.7504 -16.0476 164.4472 156.3534 -23.1518 81.6568 -148.1113 -76.5523 47.324 165.4178 178.3911 -57.7326 60.3612 56.466 -179.6577 -61.5639 -63.203 -55.5204 166.8311 174.5138 125.0606 -102.801 -19.8565 -86.8623 98.9681 135.6604 -38.5091 -179.7353 0.333 -0.2245 179.8438 -179.8501 -0.2156 0.6567 -179.7088 -0.1729 179.6183 179.7599 -0.4489 48.4533 -131.4757 -0.7562 179.6297 179.5972 -0.0169 0.1009 -179.6971 0.3845 -179.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.01105 0.00015 0.00037 0.00048 0.00142 0.00186 0.00246 0.00301 0.00418 0.00427 0.00473 0.00625 0.00686 0.00795 0.01020 0.01188 0.01406 0.01469 0.01748 0.02159 0.02200 0.02412 0.02915 0.02953 0.03492 0.03798 0.03947 0.04937 0.05557 0.06804 0.06853 0.07646 0.08361 0.10008 0.10884 0.12964 0.13357 0.13462 0.13810 0.14454 0.16607 0.17160 0.19151 0.21004 0.22122 0.23343 0.26691 0.28499 0.30285 0.33023 0.34462 0.34547 0.34731 0.35290 0.36230 0.36706 0.36810 0.37456 0.40899 0.41831 0.45011 0.48407 0.50138 0.52342 0.55238 0.56231 0.56291 0.56363 0.94468 R4 R2 A1 A2 A4 1 -0.56405 -0.35414 0.32550 -0.30500 0.27976 D4 D7 A6 A5 D15 Angle between quadratic step and forces= 82.72 degrees. 1 2 0.00071436 0.00000038 0.00000026 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.26840 3.23012 2.73343 4.60044 2.07073 2.06516 2.88280 1.84046 1.81601 3.46781 4.34022 1.81885 1.81923 4.59180 2.06549 2.06583 2.59858 2.64132 2.64075 2.63389 2.04718 2.62921 2.04932 2.51856 2.05145 2.52152 2.05112 1.35771 2.74134 2.18127 1.69532 1.65542 2.08879 1.87779 1.84884 2.03922 1.94448 2.26906 1.85602 1.86904 2.78930 1.55263 2.12079 2.03622 1.85100 2.18889 2.07883 1.93050 1.96422 1.83196 1.92509 1.91140 1.89780 2.05959 2.12130 2.10226 2.03726 2.13567 2.11025 2.04718 2.14561 2.09038 2.16032 2.09238 2.03047 2.48617 2.15138 2.09848 2.03330 2.06789 3.40974 3.26882 2.97957 -0.27311 -2.27985 -0.33501 1.90638 0.91449 2.85933 -1.18247 -0.28008 2.87015 2.72888 -0.40408 1.42518 -2.58503 -1.33609 0.82596 2.88709 3.11351 -1.00762 1.05350 0.98552 -3.13562 -1.07449 -1.10310 -0.96901 2.91175 3.04584 2.18272 -1.79422 -0.34656 -1.51603 1.72732 2.36772 -0.67211 -3.13697 0.00581 -0.00392 3.13887 -3.13898 -0.00376 0.01146 -3.13651 -0.00302 3.13493 3.13740 -0.00784 0.84567 -2.29468 -0.01320 3.13513 3.13456 -0.00030 0.00176 -3.13631 0.00671 -3.14138 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00020 0.00000 0.00009 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00082 0.00000 0.00000 0.00035 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00013 0.00010 0.00031 0.00013 -0.00008 0.00003 -0.00004 0.00002 -0.00005 0.00056 -0.00021 0.00000 -0.00003 -0.00034 0.00001 0.00005 0.00000 -0.00009 0.00025 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00100 0.00000 0.00000 0.00000 0.00000 0.00056 -0.00080 0.00000 0.00018 0.00018 0.00019 0.00009 0.00011 0.00013 0.00002 0.00063 0.00066 0.00084 0.00087 -0.00066 -0.00034 -0.00023 -0.00022 -0.00021 -0.00042 -0.00041 -0.00041 -0.00034 -0.00033 -0.00032 0.00026 0.00018 0.00001 -0.00008 -0.00035 -0.00026 0.00026 0.00004 -0.00065 0.00003 -0.00065 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00001 -0.00047 -0.00049 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00020 0.00000 0.00009 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00082 0.00000 0.00000 0.00035 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00013 0.00010 0.00031 0.00013 -0.00008 0.00003 -0.00004 0.00002 -0.00005 0.00056 -0.00021 0.00000 -0.00003 -0.00034 0.00001 0.00005 0.00000 -0.00009 0.00025 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00100 0.00000 0.00000 0.00000 0.00000 0.00056 -0.00080 0.00000 0.00018 0.00018 0.00019 0.00009 0.00011 0.00013 0.00002 0.00063 0.00066 0.00084 0.00087 -0.00066 -0.00034 -0.00023 -0.00022 -0.00021 -0.00042 -0.00041 -0.00041 -0.00034 -0.00033 -0.00032 0.00026 0.00018 0.00001 -0.00008 -0.00035 -0.00026 0.00026 0.00004 -0.00065 0.00003 -0.00065 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00001 -0.00047 -0.00049 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 2.26842 3.22992 2.73343 4.60053 2.07073 2.06516 2.88281 1.84047 1.81601 3.46776 4.33940 1.81885 1.81923 4.59214 2.06549 2.06582 2.59855 2.64131 2.64076 2.63388 2.04716 2.62921 2.04932 2.51857 2.05145 2.52152 2.05112 1.35774 2.74121 2.18137 1.69563 1.65555 2.08871 1.87783 1.84880 2.03924 1.94444 2.26962 1.85581 1.86904 2.78927 1.55229 2.12081 2.03628 1.85101 2.18880 2.07908 1.93050 1.96423 1.83195 1.92510 1.91139 1.89780 2.05955 2.12134 2.10226 2.03727 2.13563 2.11028 2.04717 2.14561 2.09039 2.16032 2.09238 2.03048 2.48716 2.15138 2.09848 2.03330 2.06789 3.41029 3.26802 2.97957 -0.27293 -2.27967 -0.33481 1.90647 0.91460 2.85946 -1.18244 -0.27945 2.87080 2.72972 -0.40321 1.42452 -2.58537 -1.33632 0.82574 2.88687 3.11309 -1.00803 1.05310 0.98518 -3.13595 -1.07482 -1.10284 -0.96883 2.91176 3.04576 2.18236 -1.79448 -0.34631 -1.51599 1.72667 2.36776 -0.67276 -3.13696 0.00581 -0.00393 3.13884 -3.13901 -0.00376 0.01145 -3.13648 -0.00299 3.13493 3.13744 -0.00782 0.84520 -2.29517 -0.01318 3.13516 3.13455 -0.00030 0.00175 -3.13630 0.00670 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002420 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.118253e-09 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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 -0.0143220102 0.000000 1.200384 0.000000 1.709308 1.869441 0.000000 2.106914 2.575523 1.095784 0.000000 2.442506 2.039640 1.092833 1.747110 0.000000 2.844887 2.434448 4.230151 4.684405 4.397094 0.000000 3.466893 3.150183 4.932792 5.453311 5.169918 0.973932 0.000000 3.504178 2.857721 4.668570 5.112782 4.623144 0.960992 1.556305 0.000000 4.634865 4.579618 6.185151 6.736498 6.598277 2.769666 1.835086 3.354102 0.000000 5.168354 5.018514 6.603727 7.265267 6.976488 3.417660 2.477970 3.926591 0.962494 0.000000 5.358256 5.359241 6.970064 7.436342 7.395001 3.331907 2.424885 3.813432 0.962695 1.538076 0.000000 2.612456 2.878828 1.525513 2.244403 2.176844 5.158721 5.668536 5.710526 6.596047 6.853474 7.452290 0.000000 2.969106 2.910132 2.166959 3.128314 2.502823 5.059569 5.461061 5.574910 6.301863 6.418570 7.215578 1.093013 0.000000 2.738834 3.368091 2.191087 2.621371 3.098575 5.383488 5.792249 6.071397 6.483680 6.759940 7.299432 1.093188 1.794104 0.000000 1.446469 2.594486 2.801558 2.817869 3.735204 3.401086 3.808017 4.227902 4.551238 5.178982 5.140119 3.348323 3.848102 2.973699 0.000000 2.438154 3.305357 4.019175 4.182098 4.871042 3.165613 3.223925 4.101380 3.480533 4.144058 3.973134 4.416590 4.676925 3.961457 1.397726 0.000000 2.481907 3.672677 3.206482 2.799979 4.225717 4.709208 5.161322 5.479308 5.840022 6.483842 6.352467 3.621146 4.404546 3.043123 1.397427 2.426153 0.000000 3.697386 4.664956 5.150178 5.142607 6.086498 4.387029 4.325763 5.301790 4.167618 4.827272 4.428924 5.415966 5.769805 4.752340 2.376676 1.393794 2.733075 0.000000 2.681406 3.184124 4.332638 4.698147 5.027159 2.478368 2.296743 3.433904 2.429873 3.088884 3.017771 4.745527 4.775367 4.448490 2.179067 1.083319 3.421540 2.160426 0.000000 3.727293 4.918894 4.582844 4.164863 5.613950 5.542615 5.835899 6.368517 6.177503 6.842750 6.544657 4.831886 5.569173 4.070827 2.381537 2.744020 1.391320 2.291902 3.826555 0.000000 2.762591 3.848184 2.884641 2.201434 3.853001 5.290978 5.869266 5.961046 6.734240 7.358086 7.291229 3.335449 4.294333 2.881648 2.185556 3.426183 1.084451 3.816216 4.347644 2.147121 0.000000 4.213028 5.332452 5.396298 5.159065 6.409492 5.431670 5.513559 6.312465 5.494816 6.154418 5.737012 5.607170 6.162362 4.820954 2.766949 2.405090 2.398502 1.332767 3.375385 1.334330 3.363892 0.000000 4.583895 5.432482 6.110878 6.175996 7.008385 4.754629 4.482670 5.652186 3.899643 4.514762 3.982209 6.332341 6.572650 5.667157 3.371188 2.151500 3.818002 1.085582 2.491197 3.257314 4.900401 2.058775 0.000000 4.625882 5.819360 5.235955 4.667305 6.258579 6.571644 6.901556 7.366690 7.248472 7.913431 7.585623 5.418029 6.254906 4.618564 3.376412 3.828809 2.152835 3.258038 4.910794 1.085406 2.476317 2.061791 4.116304 0.000000 3.788896 3.980463 2.302480 2.660483 2.590164 6.369123 6.951172 6.831337 7.957639 8.210703 8.811926 1.375111 2.022321 2.012885 4.501518 5.680327 4.473850 6.593807 6.084602 5.653670 3.891056 6.602247 7.556558 6.035709 0.000000 0.7478182 0.4918126 0.3289859 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= 307 RedAO= T EigKep= 2.76D-06 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 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= 305 305 305 305 305 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -671.329681253838 -671.329681254 1 6.654644444514e+02 -3.099714302898e+03 9.898777830699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2250171109. IVT= 305645 IEndB= 305645 NGot= 2952790016 MDV= 717227810 LenX= 717227810 LenY= 717133120 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2952789455 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2249873778. 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.62D-14 1.28D-09 XBig12= 7.31D+01 3.45D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.62D-14 1.28D-09 XBig12= 1.44D+01 8.24D-01. 75 vectors produced by pass 2 Test12= 1.62D-14 1.28D-09 XBig12= 4.54D-01 8.97D-02. 75 vectors produced by pass 3 Test12= 1.62D-14 1.28D-09 XBig12= 4.92D-03 7.21D-03. 75 vectors produced by pass 4 Test12= 1.62D-14 1.28D-09 XBig12= 3.78D-05 6.26D-04. 75 vectors produced by pass 5 Test12= 1.62D-14 1.28D-09 XBig12= 2.23D-07 3.70D-05. 71 vectors produced by pass 6 Test12= 1.62D-14 1.28D-09 XBig12= 1.27D-09 3.94D-06. 26 vectors produced by pass 7 Test12= 1.62D-14 1.28D-09 XBig12= 7.58D-12 3.59D-07. 11 vectors produced by pass 8 Test12= 1.62D-14 1.28D-09 XBig12= 4.11D-13 6.02D-08. 8 vectors produced by pass 9 Test12= 1.62D-14 1.28D-09 XBig12= 1.65D-14 1.27D-08. 5 vectors produced by pass 10 Test12= 1.62D-14 1.28D-09 XBig12= 4.42D-16 4.03D-09. 1 vectors produced by pass 11 Test12= 1.62D-14 1.28D-09 XBig12= 1.80D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 572 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.698 2.331 78.564 -5.674 -10.774 140.278 155.649 1.804 90.130 -1.163 -16.762 148.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4525.300S 2024-12-10T11:39:14.000 -10.60615 -10.56697 -10.55332 -10.52854 -10.49232 -10.49038 -10.49021 -10.48275 -1.46356 -1.29782 -1.27014 -1.23739 -1.20581 -1.10261 -1.05599 -1.02619 -0.94430 -0.92272 -0.89047 -0.82968 -0.78246 -0.77469 -0.77281 -0.75818 -0.75281 -0.73805 -0.73453 -0.71864 -0.70845 -0.67948 -0.67701 -0.67168 -0.66361 -0.64073 -0.63800 -0.61277 -0.60315 -0.59165 -0.59099 -0.55561 -0.53505 -0.52726 -0.49872 -0.48861 -0.18850 -0.17491 -0.10459 -0.07997 -0.06293 -0.05418 -0.04515 -0.03615 -0.03204 -0.01817 -0.00553 -0.00425 0.00184 0.00903 0.01594 0.01785 0.02503 0.02906 0.03510 0.04018 0.04823 0.05548 0.06376 0.06509 0.07138 0.07968 0.08155 0.08535 0.09019 0.09743 0.10049 0.10272 0.11470 0.11712 0.12480 0.13079 0.13363 0.14274 0.14338 0.15156 0.15519 0.16067 0.16386 0.17269 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1.89384 1.90527 1.91077 1.94151 1.94495 1.96511 1.98868 1.99505 2.01468 2.03747 2.05367 2.06818 2.07347 2.11231 2.13156 2.14789 2.19287 2.19906 2.20294 2.23268 2.23594 2.25307 2.28188 2.28640 2.30182 2.33279 2.35100 2.37943 2.39252 2.41217 2.43245 2.45191 2.48224 2.48580 2.49518 2.51144 2.52245 2.53882 2.54972 2.56123 2.57113 2.58960 2.60123 2.60260 2.61894 2.62474 2.63420 2.64762 2.66324 2.69507 2.74307 2.76248 2.76985 2.78705 2.82071 2.85173 2.93943 2.99068 3.00526 3.03448 3.08790 3.13675 3.18789 3.19523 3.23454 3.26015 3.29695 3.31162 3.33618 3.36934 3.42580 3.43010 3.47546 3.49952 3.60108 3.78018 4.13251 4.15902 4.21379 4.23198 4.31808 4.34742 4.36797 4.43373 4.45022 4.48328 4.59802 4.77553 5.49364 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 23 24 25 C N C H H O H H O H H C H H C C C C H C H N H H F -1.275048 0.068589 -0.458007 0.245658 0.297517 -0.801047 0.430396 0.398460 -0.771032 0.397929 0.399325 0.090203 0.202943 0.190520 0.850161 1.005485 0.200598 -0.560315 0.210138 -0.398613 0.178526 -0.038416 0.194450 0.199159 -0.257579 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 17 18 20 22 25 C N C O O C C C C C C N F -1.275048 0.068589 0.085168 0.027809 0.026221 0.483666 0.850161 1.215623 0.379124 -0.365865 -0.199454 -0.038416 -0.257579 1.00000 1.50880857e+00 -1.14609860e-02 6.46994184e-01 1.36697895e+02 2.33063367e+00 7.85642035e+01 -5.67441564e+00 -1.07736339e+01 1.40277532e+02 -238.9235 -10.3170 -5.1989 0.0008 0.0010 0.0014 7.5614 14.7878 23.8330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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|A|A|A|A|A|A|A|A|A -238.9225 12.9397 23.3277 47.9557 55.2100 63.4291 95.8325 100.3534 159.0251 172.2507 207.0653 227.0595 241.9150 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