Gaussian 09 GINC-KIMIK2143 EGARCIAP opt freq EM64L-G09RevD.01 10-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 19 19 (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) 181.0942096 1 1 AuxInfo=1/0/N:1;3;6;7;8;9;10;12;17;18;19;2;16;4;5;11;13;14;15/rA:19nC0N0C0H0H0C0C0C0C0C0H0C0H0H0H0N0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5521,-.0129,-.3441;-.8027,-.0233,.7782;-1.0938,-.0326,2.1808;-1.6671,-.9391,2.3902;-1.7164,.8407,2.3906;.2022,.0043,3.0059;-.2454,-.004,-1.7327;-.1041,1.2173,-2.4042;-.0874,-1.219,-2.4118;.198,1.1545,-3.7618;-.2221,2.1696,-1.9003;.2138,-1.1439,-3.7689;-.1921,-2.1758,-1.9137;.3204,2.0674,-4.3364;.3485,-2.0516,-4.3486;.3534,.0084,-4.4264;-.1941,.01,4.319;.9106,1.1256,2.7541;.9598,-1.09,2.7798; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29322.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 12 14 12 1 1 12 12 12 12 12 1 12 1 1 1 14 19 19 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 0 0 0 0 1 0 1 1 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 (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 1 1 2 3 3 3 6 6 6 7 7 8 8 9 9 10 10 12 12 2 7 3 4 5 6 17 18 19 8 9 10 11 12 13 14 16 15 16 1.1499 1.4222 1.4326 1.0928 1.0929 1.5368 1.3716 1.35 1.35 1.4009 1.4008 1.3922 1.0838 1.3922 1.0838 1.0856 1.334 1.0854 1.334 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 2 2 2 4 4 5 3 3 3 17 17 18 1 1 8 7 7 10 7 7 12 8 8 14 9 9 15 10 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 4 5 6 5 6 6 17 18 19 18 19 19 8 9 9 10 11 11 12 13 13 14 16 16 15 16 16 12 107.4344 107.367 110.7367 109.1028 111.0697 110.989 105.6866 111.2452 111.3384 109.0702 109.0152 110.3379 119.6845 119.49 120.8255 116.7407 122.1555 121.1037 116.7574 122.1416 121.101 120.1787 123.359 116.4623 120.1577 123.3451 116.4972 118.9722 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 A29 A30 A31 A32 2 1 2 1 1 2 1 2 7 3 7 3 13 18 13 18 -1 -1 -2 -2 179.8424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1799 179.8343 180.3501 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 4 4 5 5 6 6 2 2 2 4 4 4 5 5 5 1 1 9 9 1 1 8 8 7 7 11 11 7 7 13 13 8 14 9 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 12 12 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 11 10 11 12 13 12 13 14 16 14 16 15 16 15 16 12 12 10 10 150.0924 -30.2048 32.5857 -147.7115 -88.5793 91.1236 179.2175 60.969 -62.5507 -61.4957 -179.7441 56.7362 60.0675 -58.181 178.2993 179.9165 -0.075 -0.0371 179.9714 -179.9142 0.0612 0.0395 -179.9851 -179.9648 -0.0102 0.0268 179.9814 179.964 0.0051 -0.0117 -179.9706 0.0537 -179.9902 -0.051 179.9887 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 96 114 0.10000e-02 0.10000e-05 F 19 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= 277 RedAO= T EigKep= 6.58D-06 NBF= 277 NBsUse= 276 1.00D-06 EigRej= 9.26D-07 NBFU= 276 Berny optimization. local minimum Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00321 0.01260 0.02088 0.02131 0.02142 0.02222 0.02304 0.02322 0.02468 0.02818 0.03542 0.04889 0.05239 0.05910 0.08135 0.08761 0.09132 0.09925 0.12707 0.15945 0.16000 0.16009 0.16036 0.18907 0.21771 0.22398 0.22856 0.23319 0.23912 0.25154 0.28290 0.32116 0.34494 0.34511 0.35332 0.35348 0.35541 0.35544 0.41393 0.42168 0.42544 0.43362 0.44804 0.46023 0.46962 0.54039 0.54700 0.56273 0.57719 1.35593 -2.62368049e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.17340 2.68081 2.69339 2.06416 2.06418 2.90567 2.50701 2.52504 2.52447 2.64850 2.64892 2.63073 2.04802 2.63018 2.04799 2.05109 2.52112 2.05111 2.52126 1.89253 1.89769 1.91339 1.92026 1.91962 1.91999 1.89396 1.92676 1.92780 1.91180 1.91206 1.89146 2.08743 2.08487 2.11088 2.03600 2.13228 2.11491 2.03627 2.13183 2.11508 2.09700 2.15256 2.03362 2.09742 2.15240 2.03336 2.07826 3.13820 3.08436 3.13391 3.18653 2.81136 -0.35921 0.69868 -2.47189 -1.39132 1.72130 -3.13010 1.05777 -1.03384 -1.05070 3.13717 1.04556 1.06714 -1.02818 -3.11979 3.13638 -0.00335 0.00055 -3.13918 -3.13797 0.00184 -0.00213 3.13768 -3.13943 0.00138 0.00032 3.14112 -3.14086 0.00202 0.00249 -3.13781 -0.00156 3.13927 -0.00022 -3.14057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00004 -0.00001 0.00024 0.00027 0.00017 0.00020 0.00023 0.00026 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00006 0.00001 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 0.00004 0.00003 0.00000 -0.00004 0.00019 0.00024 0.00023 0.00027 0.00024 0.00028 -0.00007 -0.00007 -0.00008 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00015 0.00014 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00001 -0.00003 -0.00004 0.00043 0.00051 0.00040 0.00048 0.00047 0.00055 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00007 -0.00009 -0.00009 -0.00008 0.00006 0.00005 0.00001 0.00000 -0.00006 -0.00004 -0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00003 2.17340 2.68081 2.69337 2.06416 2.06418 2.90569 2.50699 2.52507 2.52447 2.64852 2.64890 2.63073 2.04802 2.63018 2.04798 2.05109 2.52112 2.05111 2.52126 1.89256 1.89769 1.91338 1.92028 1.91962 1.91995 1.89400 1.92674 1.92781 1.91179 1.91205 1.89145 2.08728 2.08501 2.11088 2.03600 2.13228 2.11490 2.03626 2.13183 2.11509 2.09701 2.15255 2.03363 2.09742 2.15241 2.03336 2.07826 3.13830 3.08435 3.13387 3.18648 2.81179 -0.35870 0.69908 -2.47141 -1.39085 1.72185 -3.13022 1.05765 -1.03394 -1.05079 3.13708 1.04548 1.06704 -1.02827 -3.11987 3.13644 -0.00329 0.00056 -3.13918 -3.13803 0.00181 -0.00214 3.13770 -3.13947 0.00138 0.00029 3.14114 -3.14082 0.00201 0.00251 -3.13784 -0.00158 3.13929 -0.00021 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001245 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.627742e-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 1 1 2 3 3 3 6 6 6 7 7 8 8 9 9 10 10 12 12 2 7 3 4 5 6 17 18 19 8 9 10 11 12 13 14 16 15 16 1.1501 1.4186 1.4253 1.0923 1.0923 1.5376 1.3267 1.3362 1.3359 1.4015 1.4017 1.3921 1.0838 1.3918 1.0837 1.0854 1.3341 1.0854 1.3342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 3 17 17 18 1 1 8 7 7 10 7 7 12 8 8 14 9 9 15 10 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 4 5 6 5 6 6 17 18 19 18 19 19 8 9 9 10 11 11 12 13 13 14 16 16 15 16 16 12 108.4342 108.7294 109.6291 110.0228 109.9864 110.0071 108.5161 110.3954 110.4548 109.5378 109.5529 108.3728 119.6008 119.4541 120.9443 116.6542 122.1704 121.1753 116.6699 122.1449 121.1852 120.1491 123.3328 116.5181 120.1735 123.3233 116.5032 119.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 2 1 2 1 2 1 7 3 7 13 18 13 -1 -1 -2 179.8053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7209 179.5596 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 4 4 5 5 6 6 2 2 2 4 4 4 5 5 5 1 1 9 9 1 1 8 8 7 7 11 11 7 7 13 13 8 14 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 12 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 11 10 11 12 13 12 13 14 16 14 16 15 16 15 16 12 12 10 161.0793 -20.5811 40.0315 -141.6289 -79.7165 98.6231 -179.3416 60.6058 -59.2347 -60.2009 179.7466 59.906 61.1423 -58.9102 -178.7508 179.7014 -0.1918 0.0316 -179.8616 -179.7922 0.1057 -0.1219 179.776 -179.8761 0.0788 0.0182 179.9732 -179.9581 0.1156 0.1429 -179.7834 -0.0896 179.8669 -0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0083896564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.0942096 AuxInfo=1/0/N:1;3;6;7;8;9;10;12;17;18;19;2;16;4;5;11;13;14;15/rA:19nC0N0C0H0H0C0C0C0C0C0H0C0H0H0H0N0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5521,-.0129,-.344;-.8027,-.0233,.7782;-1.0938,-.0326,2.1808;-1.6671,-.9391,2.3902;-1.7164,.8407,2.3906;.2022,.0043,3.0059;-.2454,-.004,-1.7327;-.1041,1.2173,-2.4042;-.0874,-1.219,-2.4118;.198,1.1546,-3.7618;-.2221,2.1696,-1.9003;.2138,-1.1439,-3.7689;-.1921,-2.1758,-1.9137;.3204,2.0674,-4.3364;.3485,-2.0516,-4.3486;.3534,.0084,-4.4264;-.1941,.01,4.319;.9106,1.1256,2.7541;.9598,-1.09,2.7798; 0.000000 1.149933 0.000000 2.582430 1.432570 0.000000 3.094716 2.045628 1.092809 0.000000 3.092358 2.044814 1.092870 1.780533 0.000000 3.433861 2.444006 1.536828 2.182571 2.181604 0.000000 1.422170 2.572099 4.004582 4.460291 4.458627 4.759726 0.000000 2.440969 3.486357 4.854324 5.484467 5.072615 5.552869 1.400890 0.000000 2.438500 3.481041 4.849015 5.062926 5.473524 5.561655 1.400822 2.436382 0.000000 3.688678 4.795820 6.196192 6.760818 6.450979 6.864725 2.378200 1.392203 2.745431 0.000000 2.700773 3.510023 4.718660 5.491888 4.734036 5.379575 2.180168 1.083771 3.429594 2.161406 0.000000 3.687236 4.792248 6.192321 6.443196 6.753119 6.871466 2.378326 2.745740 1.392169 2.298514 3.828955 0.000000 2.696592 3.500374 4.708678 4.714716 5.472667 5.395453 2.179984 3.429541 1.083798 3.828677 4.345519 2.161369 0.000000 4.585578 5.638355 6.991730 7.631252 7.134814 7.627553 3.374878 2.153174 3.830197 1.085564 2.497800 3.262783 4.912917 0.000000 4.583042 5.632409 6.985046 7.121258 7.618866 7.637896 3.374684 3.830387 2.152806 3.262912 4.913081 1.085425 2.497322 4.119128 0.000000 4.181655 5.331581 6.764042 7.172627 7.172788 7.433885 2.759487 2.400071 2.399870 1.334017 3.373883 1.334001 3.373739 2.061233 2.061488 0.000000 4.676826 3.592867 2.320143 2.605946 2.593510 1.371623 6.051962 6.831331 6.842938 8.170840 6.583691 8.180025 6.604879 8.911421 8.925959 8.762570 0.000000 3.610293 2.856464 2.384939 3.322688 2.667335 1.350000 4.769071 5.257964 5.760196 6.554803 4.902765 6.941643 5.822692 7.177098 7.801258 7.288288 2.216719 0.000000 3.633811 2.872406 2.386255 2.659946 3.322851 1.350000 4.795321 5.773201 5.297793 6.957802 5.824603 6.591360 4.953312 7.811453 7.218974 7.314701 2.215961 2.216267 0.000000 2.4689630 0.2909605 0.2808395 -10.73662 -10.64431 -10.58495 -10.55139 -10.50946 -10.50944 -10.50843 -10.50842 -1.57671 -1.49851 -1.48546 -1.32768 -1.22401 -1.14245 -1.10998 -1.04595 -0.97687 -0.95471 -0.91173 -0.88062 -0.85338 -0.84583 -0.83500 -0.80788 -0.79102 -0.75856 -0.74765 -0.73579 -0.71443 -0.71438 -0.70167 -0.69627 -0.68818 -0.67750 -0.66814 -0.66512 -0.65989 -0.63825 -0.62299 -0.55503 -0.51711 -0.50453 -0.20624 -0.15749 -0.12038 -0.09036 -0.07482 -0.04992 -0.04908 -0.03650 -0.02988 -0.02433 -0.01898 -0.01123 -0.00330 0.00090 0.00764 0.01145 0.01752 0.01836 0.02682 0.02958 0.03830 0.04318 0.04569 0.07048 0.07307 0.07613 0.08071 0.08550 0.08696 0.08804 0.09064 0.09327 0.09944 0.11533 0.11811 0.12311 0.12462 0.13380 0.13410 0.15114 0.16027 0.16507 0.16996 0.17106 0.17633 0.19093 0.19617 0.19687 0.19711 0.20233 0.20815 0.20833 0.21571 0.23918 0.25472 0.25638 0.26355 0.26842 0.27410 0.28280 0.28356 0.29446 0.30812 0.31417 0.32044 0.32642 0.32834 0.33701 0.36448 0.37928 0.39121 0.43228 0.47402 0.47658 0.51614 0.56975 0.59641 0.60602 0.62476 0.62780 0.63690 0.64156 0.64931 0.65614 0.66915 0.67005 0.69420 0.69703 0.71413 0.72351 0.75113 0.78276 0.78473 0.80727 0.83532 0.83615 0.84813 0.88130 0.91145 0.91442 0.92618 0.95042 0.95276 0.97737 0.98902 1.01077 1.03706 1.04855 1.07318 1.07724 1.09768 1.12359 1.13239 1.13352 1.14306 1.22058 1.25472 1.25997 1.26379 1.28125 1.29211 1.32015 1.32957 1.35304 1.35513 1.39995 1.40226 1.40902 1.45609 1.47542 1.51450 1.52631 1.53457 1.55185 1.55435 1.58527 1.60577 1.60769 1.61400 1.61956 1.63011 1.67063 1.68136 1.73309 1.75176 1.75595 1.76236 1.76397 1.77522 1.78134 1.79591 1.79776 1.80350 1.82530 1.87015 1.87764 1.88763 1.91892 1.92051 1.92113 1.94104 1.95496 1.97027 1.97898 2.00851 2.03581 2.05080 2.05393 2.08911 2.09094 2.11138 2.15588 2.18190 2.21775 2.21835 2.23272 2.23380 2.25805 2.29135 2.32236 2.35153 2.38082 2.38843 2.40459 2.41019 2.44970 2.45101 2.49332 2.50983 2.56627 2.57687 2.60083 2.60186 2.66093 2.67557 2.69260 2.72064 2.73633 2.75646 2.77244 2.90986 2.97959 2.98728 3.10322 3.11788 3.15053 3.15684 3.19126 3.19944 3.21364 3.25635 3.29606 3.37114 3.47056 3.62535 3.76291 4.14913 4.18885 4.24331 4.24929 4.40247 4.41621 4.48461 4.51523 4.77234 4.84531 5.47305 5.71006 6.20699 -4.0076 -0.1098 -1.5804 4.3093 -66.3955 -57.0555 -51.8177 0.0316 -7.0029 -0.1839 -7.9726 1.3674 6.6052 0.0316 -7.0029 -0.1839 0.9897 0.0369 58.2936 0.0009 0.0374 38.8180 -13.6279 -0.6804 -13.2351 0.6045 -200.8811 -316.1760 -3768.9751 -0.1269 5.7454 -0.1201 -0.5855 8.4521 1.1805 -95.6027 -637.8595 -532.6691 0.3128 -10.4910 -0.3619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.0942096 AuxInfo=1/0/N:1;3;6;7;8;9;10;12;17;18;19;2;16;4;5;11;13;14;15/rA:19nC0N0C0H0H0C0C0C0C0C0H0C0H0H0H0N0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6022,-.0422,-.3345;-.8807,-.0626,.7812;-1.1298,-.0881,2.1843;-1.5894,-1.0465,2.4362;-1.8092,.7298,2.4349;.195,.076,2.9472;-.2673,-.0216,-1.7129;-.0479,1.2054,-2.3536;-.1541,-1.2307,-2.4129;.2832,1.1539,-3.7048;-.128,2.1516,-1.8313;.1812,-1.1431,-3.7609;-.3159,-2.1904,-1.9361;.4672,2.0704,-4.2563;.2833,-2.0442,-4.3573;.394,.0143,-4.3895;-.0602,.0348,4.2484;.7672,1.244,2.6408;1.043,-.9052,2.6267; 0.000000 1.150115 0.000000 2.573881 1.425279 0.000000 3.107972 2.051620 1.092306 0.000000 3.118034 2.055329 1.092315 1.789785 0.000000 3.379209 2.422412 1.537615 2.169221 2.169490 0.000000 1.418624 2.568723 3.992037 4.473546 4.488373 4.683979 0.000000 2.437409 3.482637 4.841174 5.512668 5.124288 5.425291 1.401526 0.000000 2.435784 3.477766 4.836523 5.060359 5.484855 5.528113 1.401749 2.439175 0.000000 3.684296 4.791577 6.182352 6.786764 6.500318 6.739389 2.377565 1.392121 2.747143 0.000000 2.697884 3.506385 4.705917 5.529486 4.800911 5.219874 2.180893 1.083765 3.432087 2.162075 0.000000 3.683196 4.788109 6.178786 6.445745 6.771765 6.818006 2.377709 2.747460 1.391831 2.299987 3.830705 0.000000 2.694733 3.497183 4.696778 4.695380 5.464637 5.407798 2.180817 3.431873 1.083747 3.830377 4.347356 2.161900 0.000000 4.581283 5.634156 6.977974 7.663844 7.193882 7.479512 3.374230 2.152643 3.831719 1.085391 2.498307 3.264110 4.914439 0.000000 4.579871 5.629068 6.972545 7.117139 7.629369 7.606544 3.374529 3.832040 2.152650 3.263999 4.914766 1.085402 2.498572 4.120008 0.000000 4.176022 5.326122 6.748947 7.186736 7.206846 7.339729 2.757406 2.399794 2.399493 1.334120 3.374207 1.334194 3.374020 2.061794 2.061705 0.000000 4.615494 3.564330 2.328062 2.606190 2.613592 1.326650 5.965163 6.705073 6.781113 8.038951 6.438097 8.099081 6.577629 8.760888 8.859993 8.649946 0.000000 3.518810 2.807305 2.362556 3.292703 2.635252 1.336191 4.650431 5.060698 5.701996 6.364720 4.650308 6.857381 5.823759 6.952977 7.747292 7.146870 2.175101 0.000000 3.495642 2.795784 2.363166 2.643087 3.293132 1.335894 4.618341 5.517981 5.189951 6.701094 5.530731 6.449792 4.931207 7.520732 7.116901 7.105889 2.175060 2.166861 0.000000 2.4601443 0.3003646 0.2900898 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= 275 275 275 275 275 MxSgAt= 19 MxSgA2= 19. 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= 277 RedAO= T EigKep= 6.52D-06 NBF= 277 NBsUse= 276 1.00D-06 EigRej= 9.53D-07 NBFU= 276 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= 275 275 275 275 275 MxSgAt= 19 MxSgA2= 19. 1 -1.57670240e+00 -4.31995417e-02 -6.21780930e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 6 1 1 6 6 6 6 6 1 6 1 1 1 7 9 9 9 0.001035111 0.000021850 -0.002292606 0.000576273 -0.000017976 0.002573519 -0.000011048 0.000238889 -0.008555492 0.002291666 -0.000551782 0.002268084 0.002217891 0.000606056 0.002350529 -0.003089337 -0.000130181 0.025366032 -0.000453732 0.000014429 0.001831276 -0.000009590 0.000874056 0.000080209 0.000080577 -0.000990126 -0.000043003 0.000011779 0.000264372 -0.000070926 0.000064995 0.000024788 -0.000003825 -0.000013565 -0.000169411 0.000015877 0.000043166 -0.000011643 -0.000019363 -0.000010128 -0.000017797 0.000208875 0.000016676 -0.000023172 0.000096681 -0.000103101 -0.000067574 0.000194215 0.012384516 0.000003818 -0.027721606 -0.007078911 -0.018547729 0.002160711 -0.007953239 0.018479133 0.001560812 0.027721606 0.006615257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.000267566430 -717.000312623463 -0.000045057033 -717.000315779265 -0.000003155802 -717.000315927202 -0.000000147937 -717.000315949777 -0.000000022575 -717.000315952321 -0.000000002544 -717.000315952948 -0.000000000627 -717.000315953020 -0.000000000072 -717.000315953039 -0.000000000019 -717.000315953042 -0.000000000003 -717.000315953 10 7.111045706481e+02 -3.146924892304e+03 9.778147609011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1493515610. IVT= 253761 IEndB= 253761 NGot= 2952790016 MDV= 1470016744 LenX= 1470016744 LenY= 1469939574 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT9750.200S 2024-12-10T18:18:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H C C C C C H C H H H N F F F 0.158235 0.027406 -0.305146 0.266413 0.266383 0.920369 -0.677254 0.506398 0.504643 -0.337774 0.215145 -0.338142 0.214907 0.208039 0.208011 -0.045214 -0.274435 -0.259319 -0.258665 1.00000 -10.73114 -10.64318 -10.58108 -10.55038 -10.50905 -10.50895 -10.50795 -10.50792 -1.59157 -1.50155 -1.49898 -1.32725 -1.22339 -1.14223 -1.10914 -1.04556 -0.97651 -0.95480 -0.91122 -0.88453 -0.85749 -0.85563 -0.83469 -0.81075 -0.79174 -0.75889 -0.74725 -0.73568 -0.72073 -0.71797 -0.70089 -0.69599 -0.68636 -0.68329 -0.66877 -0.66387 -0.66084 -0.63585 -0.62244 -0.55394 -0.51668 -0.50388 -0.20582 -0.15698 -0.11986 -0.08805 -0.07429 -0.04995 -0.04795 -0.03563 -0.02779 -0.02291 -0.01823 -0.00833 -0.00089 0.00144 0.00979 0.01115 0.01837 0.02026 0.02872 0.03180 0.03818 0.04436 0.04639 0.07211 0.07581 0.07833 0.08079 0.08697 0.08832 0.09066 0.09689 0.10005 0.10149 0.11898 0.12577 0.12697 0.13504 0.13753 0.14738 0.15273 0.16215 0.16519 0.16950 0.17344 0.17750 0.19126 0.19471 0.19733 0.19857 0.20196 0.21026 0.21260 0.21323 0.24029 0.25484 0.25922 0.26470 0.26982 0.27433 0.28135 0.28581 0.29323 0.30916 0.31262 0.32044 0.32568 0.32761 0.33776 0.36715 0.37845 0.39330 0.43225 0.47394 0.47723 0.51557 0.57030 0.59705 0.61010 0.62357 0.62881 0.63823 0.64081 0.64898 0.65584 0.66681 0.67026 0.69647 0.70465 0.71855 0.72661 0.74875 0.78292 0.78913 0.81158 0.83639 0.83840 0.84993 0.88133 0.91175 0.91605 0.93160 0.95173 0.95611 0.97846 0.98909 1.01451 1.03795 1.04954 1.07444 1.07796 1.09745 1.12605 1.13223 1.13432 1.14392 1.21521 1.23718 1.25863 1.26404 1.28284 1.29588 1.32636 1.33215 1.34959 1.35690 1.40259 1.40683 1.41004 1.45719 1.47921 1.51241 1.51578 1.53672 1.54964 1.56320 1.57464 1.60231 1.60704 1.61264 1.62132 1.62436 1.66472 1.69011 1.73413 1.75427 1.75886 1.76457 1.76591 1.77863 1.78436 1.79540 1.80175 1.80652 1.83759 1.87024 1.88176 1.88883 1.92200 1.94543 1.94746 1.97030 1.97483 1.98110 1.99009 2.00777 2.04407 2.05142 2.05577 2.08412 2.11101 2.13180 2.16813 2.19914 2.21846 2.22325 2.23471 2.24002 2.28582 2.29729 2.32302 2.36392 2.38090 2.39316 2.40898 2.41342 2.44971 2.45258 2.49549 2.51074 2.56666 2.57773 2.60011 2.60216 2.67483 2.68421 2.71492 2.73977 2.75321 2.76620 2.79365 2.92028 2.98028 2.99409 3.11461 3.13404 3.15412 3.18316 3.19525 3.20025 3.22599 3.25808 3.29707 3.37498 3.47184 3.62484 3.76340 4.15028 4.18957 4.24433 4.25240 4.40188 4.41699 4.48666 4.52650 4.78872 4.84661 5.48757 5.78532 6.28679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H C C C C C H C H H H N F F F 0.170513 0.022653 -0.313557 0.264110 0.264240 0.925495 -0.676776 0.503163 0.507089 -0.334812 0.215908 -0.339736 0.214516 0.207878 0.207830 -0.045314 -0.258889 -0.268403 -0.265910 1.00000 -1.64601406e+00 -1.53975791e-01 -4.74898403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1838 -0.3914 -1.2071 4.3720 -66.2447 -57.0032 -50.0486 0.9397 -7.4719 -0.4151 -8.4792 0.7623 7.7169 0.9397 -7.4719 -0.4151 1.4006 -4.3401 72.0071 0.3568 -0.6487 40.1480 -15.5872 -4.8627 -11.4523 -1.0218 -208.8687 -314.5036 -3615.1306 -10.0356 11.0908 -4.7381 -19.6015 7.5264 -8.6965 -96.3588 -618.6210 -514.8669 -5.8214 -9.6371 5.2559 0 -717.000316 5.461E-9 8.768E-6 -6.3040721,0.566763,5.7373092,0.6986538,-5.5551605,-0.3086402 C01 [X(C8H6F3N2)] -1.6460028 -0.1968038 -0.4348597 0.000001131 0.000010596 0.000003435 0.000002059 -0.000003540 0.000001749 0.000009064 -0.000008007 -0.000005751 0.000012137 -0.000009467 0.000003694 0.000000401 -0.000010235 0.000003599 -0.000015673 -0.000007488 0.000007829 -0.000001889 -0.000030957 -0.000002667 -0.000012289 0.000007129 0.000003487 0.000006770 0.000006269 -0.000001822 -0.000012179 0.000004435 -0.000000278 -0.000016783 0.000000713 -0.000000081 0.000004268 0.000004340 -0.000000909 0.000012854 -0.000000717 0.000000561 -0.000021185 0.000003932 -0.000001625 0.000007731 0.000003137 -0.000000923 -0.000006493 0.000003812 -0.000000627 0.000012617 0.000001240 -0.000003606 0.000002458 0.000018226 -0.000004894 0.000015001 0.000006583 -0.000001171 181.0942096 AuxInfo=1/0/N:1;3;6;7;8;9;10;12;17;18;19;2;16;4;5;11;13;14;15/rA:19nC0N0C0H0H0C0C0C0C0C0H0C0H0H0H0N0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6022,-.0422,-.3345;-.8807,-.0626,.7812;-1.1298,-.0881,2.1843;-1.5894,-1.0465,2.4362;-1.8092,.7298,2.4349;.195,.076,2.9472;-.2673,-.0216,-1.7129;-.0479,1.2054,-2.3536;-.1541,-1.2307,-2.4129;.2832,1.1539,-3.7048;-.128,2.1516,-1.8313;.1812,-1.1431,-3.7609;-.3159,-2.1904,-1.9361;.4672,2.0704,-4.2563;.2833,-2.0442,-4.3573;.394,.0143,-4.3895;-.0602,.0348,4.2484;.7672,1.244,2.6408;1.043,-.9052,2.6266; Gaussian 09 GINC-KIMIK2143 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 0 181.0942096 AuxInfo=1/0/N:1;3;6;7;8;9;10;12;17;18;19;2;16;4;5;11;13;14;15/rA:19nC0N0C0H0H0C0C0C0C0C0H0C0H0H0H0N0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6022,-.0422,-.3345;-.8807,-.0626,.7812;-1.1298,-.0881,2.1843;-1.5894,-1.0465,2.4362;-1.8092,.7298,2.4349;.195,.076,2.9472;-.2673,-.0216,-1.7129;-.0479,1.2054,-2.3536;-.1541,-1.2307,-2.4129;.2832,1.1539,-3.7048;-.128,2.1516,-1.8313;.1812,-1.1431,-3.7609;-.3159,-2.1904,-1.9361;.4672,2.0704,-4.2563;.2833,-2.0442,-4.3573;.394,.0143,-4.3895;-.0602,.0348,4.2484;.7672,1.244,2.6408;1.043,-.9052,2.6267; 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 12 14 12 1 1 12 12 12 12 12 1 12 1 1 1 14 19 19 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 0 0 0 0 1 0 1 1 1 2 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-29323.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 6 6 6 7 7 8 8 9 9 10 10 12 12 2 7 3 4 5 6 17 18 19 8 9 10 11 12 13 14 16 15 16 1.1501 1.4186 1.4253 1.0923 1.0923 1.5376 1.3267 1.3362 1.3359 1.4015 1.4017 1.3921 1.0838 1.3918 1.0837 1.0854 1.3341 1.0854 1.3342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 3 3 3 17 17 18 1 1 8 7 7 10 7 7 12 8 8 14 9 9 15 10 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 4 5 6 5 6 6 17 18 19 18 19 19 8 9 9 10 11 11 12 13 13 14 16 16 15 16 16 12 108.4342 108.7294 109.6291 110.0228 109.9864 110.0071 108.5161 110.3954 110.4548 109.5378 109.5529 108.3728 119.6008 119.4541 120.9443 116.6542 122.1704 121.1753 116.6699 122.1449 121.1852 120.1491 123.3328 116.5181 120.1735 123.3233 116.5032 119.0754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 2 1 2 1 1 2 1 2 7 3 7 3 13 18 13 18 -1 -1 -2 -2 179.8053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7209 179.5596 182.5747 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 4 4 5 5 6 6 2 2 2 4 4 4 5 5 5 1 1 9 9 1 1 8 8 7 7 11 11 7 7 13 13 8 14 9 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 12 12 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 11 10 11 12 13 12 13 14 16 14 16 15 16 15 16 12 12 10 10 161.0793 -20.5811 40.0315 -141.6289 -79.7165 98.6231 -179.3416 60.6058 -59.2347 -60.2009 179.7466 59.906 61.1423 -58.9102 -178.7508 179.7014 -0.1918 0.0316 -179.8616 -179.7922 0.1057 -0.1219 179.776 -179.8761 0.0788 0.0182 179.9732 -179.9581 0.1156 0.1429 -179.7834 -0.0896 179.8669 -0.0129 -179.9417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00269 0.01046 0.01451 0.02041 0.02236 0.02656 0.02779 0.03021 0.03445 0.03490 0.03994 0.04294 0.04993 0.05768 0.07585 0.08441 0.09905 0.10052 0.11727 0.11921 0.12483 0.12887 0.13364 0.15193 0.18874 0.19257 0.21077 0.21849 0.23027 0.24050 0.24717 0.27182 0.34311 0.35111 0.35219 0.36484 0.36794 0.36920 0.37219 0.37365 0.39866 0.40536 0.41527 0.42784 0.45215 0.48287 0.52143 0.55343 0.56132 1.35616 Angle between quadratic step and forces= 81.54 degrees. 1 2 0.00072067 0.00000023 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.17340 2.68081 2.69339 2.06416 2.06418 2.90567 2.50701 2.52504 2.52447 2.64850 2.64892 2.63073 2.04802 2.63018 2.04799 2.05109 2.52112 2.05111 2.52126 1.89253 1.89769 1.91339 1.92026 1.91962 1.91999 1.89396 1.92676 1.92780 1.91180 1.91206 1.89146 2.08743 2.08487 2.11088 2.03600 2.13228 2.11491 2.03627 2.13183 2.11508 2.09700 2.15256 2.03362 2.09742 2.15240 2.03336 2.07826 3.13820 3.08436 3.13391 3.18653 2.81136 -0.35921 0.69868 -2.47189 -1.39132 1.72130 -3.13010 1.05777 -1.03384 -1.05070 3.13717 1.04556 1.06714 -1.02818 -3.11979 3.13638 -0.00335 0.00055 -3.13918 -3.13797 0.00184 -0.00213 3.13768 -3.13943 0.00138 0.00032 3.14112 -3.14086 0.00202 0.00249 -3.13781 -0.00156 3.13927 -0.00022 -3.14057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00009 0.00082 0.00093 0.00081 0.00092 0.00090 0.00101 -0.00022 -0.00022 -0.00019 -0.00018 -0.00018 -0.00015 -0.00020 -0.00020 -0.00017 0.00008 0.00008 0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00022 0.00021 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00017 -0.00004 -0.00005 -0.00009 0.00082 0.00093 0.00081 0.00092 0.00090 0.00101 -0.00022 -0.00022 -0.00019 -0.00018 -0.00018 -0.00015 -0.00020 -0.00020 -0.00017 0.00008 0.00008 0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00002 2.17340 2.68081 2.69337 2.06416 2.06418 2.90565 2.50698 2.52509 2.52448 2.64853 2.64889 2.63072 2.04802 2.63019 2.04798 2.05109 2.52112 2.05111 2.52126 1.89257 1.89768 1.91338 1.92026 1.91963 1.91996 1.89401 1.92673 1.92781 1.91179 1.91205 1.89145 2.08721 2.08508 2.11089 2.03600 2.13228 2.11490 2.03626 2.13183 2.11510 2.09701 2.15255 2.03363 2.09742 2.15241 2.03335 2.07826 3.13837 3.08433 3.13386 3.18644 2.81219 -0.35828 0.69949 -2.47098 -1.39041 1.72231 -3.13033 1.05755 -1.03403 -1.05089 3.13699 1.04540 1.06694 -1.02838 -3.11996 3.13646 -0.00327 0.00056 -3.13917 -3.13805 0.00178 -0.00214 3.13769 -3.13946 0.00138 0.00029 3.14113 -3.14083 0.00202 0.00251 -3.13783 -0.00158 3.13928 -0.00021 -3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002216 0.000721 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.067949e-09 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0084383290 0.000000 1.150115 0.000000 2.573881 1.425279 0.000000 3.107972 2.051620 1.092306 0.000000 3.118034 2.055329 1.092315 1.789785 0.000000 3.379209 2.422412 1.537615 2.169221 2.169490 0.000000 1.418624 2.568723 3.992037 4.473546 4.488373 4.683979 0.000000 2.437409 3.482637 4.841174 5.512668 5.124288 5.425291 1.401526 0.000000 2.435784 3.477766 4.836523 5.060359 5.484855 5.528113 1.401749 2.439175 0.000000 3.684296 4.791577 6.182352 6.786764 6.500318 6.739389 2.377565 1.392121 2.747143 0.000000 2.697884 3.506385 4.705917 5.529486 4.800911 5.219874 2.180893 1.083765 3.432087 2.162075 0.000000 3.683196 4.788109 6.178786 6.445745 6.771765 6.818006 2.377709 2.747460 1.391831 2.299987 3.830705 0.000000 2.694733 3.497183 4.696778 4.695380 5.464637 5.407798 2.180817 3.431873 1.083747 3.830377 4.347356 2.161900 0.000000 4.581283 5.634156 6.977974 7.663844 7.193882 7.479512 3.374230 2.152643 3.831719 1.085391 2.498307 3.264110 4.914439 0.000000 4.579871 5.629068 6.972545 7.117139 7.629369 7.606544 3.374529 3.832040 2.152650 3.263999 4.914766 1.085402 2.498572 4.120008 0.000000 4.176022 5.326122 6.748947 7.186736 7.206846 7.339729 2.757406 2.399794 2.399493 1.334120 3.374207 1.334194 3.374020 2.061794 2.061705 0.000000 4.615494 3.564330 2.328062 2.606190 2.613592 1.326650 5.965163 6.705073 6.781113 8.038951 6.438097 8.099081 6.577629 8.760888 8.859993 8.649946 0.000000 3.518810 2.807305 2.362556 3.292703 2.635252 1.336191 4.650431 5.060698 5.701996 6.364720 4.650308 6.857381 5.823759 6.952977 7.747292 7.146870 2.175101 0.000000 3.495642 2.795784 2.363166 2.643087 3.293132 1.335894 4.618341 5.517981 5.189951 6.701094 5.530731 6.449792 4.931207 7.520732 7.116901 7.105889 2.175060 2.166861 0.000000 2.4601443 0.3003646 0.2900898 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= 277 RedAO= T EigKep= 6.52D-06 NBF= 277 NBsUse= 276 1.00D-06 EigRej= 9.53D-07 NBFU= 276 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= 275 275 275 275 275 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -717.000315953026 -717.000315953 1 7.111045714789e+02 -3.146924893014e+03 9.778147607804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1493515610. IVT= 253761 IEndB= 253761 NGot= 2952790016 MDV= 1470016744 LenX= 1470016744 LenY= 1469939574 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2952789546 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1493268470. 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.79D-14 1.67D-09 XBig12= 6.87D+01 5.06D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.79D-14 1.67D-09 XBig12= 8.14D+00 5.83D-01. 57 vectors produced by pass 2 Test12= 1.79D-14 1.67D-09 XBig12= 1.91D-01 1.05D-01. 57 vectors produced by pass 3 Test12= 1.79D-14 1.67D-09 XBig12= 2.84D-03 1.09D-02. 57 vectors produced by pass 4 Test12= 1.79D-14 1.67D-09 XBig12= 2.74D-05 7.28D-04. 57 vectors produced by pass 5 Test12= 1.79D-14 1.67D-09 XBig12= 1.88D-07 6.15D-05. 57 vectors produced by pass 6 Test12= 1.79D-14 1.67D-09 XBig12= 9.96D-10 3.77D-06. 25 vectors produced by pass 7 Test12= 1.79D-14 1.67D-09 XBig12= 4.39D-12 2.39D-07. 7 vectors produced by pass 8 Test12= 1.79D-14 1.67D-09 XBig12= 7.63D-14 7.37D-08. 7 vectors produced by pass 9 Test12= 1.79D-14 1.67D-09 XBig12= 9.84D-16 4.12D-09. 3 vectors produced by pass 10 Test12= 1.79D-14 1.67D-09 XBig12= 2.41D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 441 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.016 1.925 95.733 -17.941 0.050 154.342 71.759 2.207 115.832 -21.302 -0.161 153.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3344.700S 2024-12-10T18:23:23.000 -10.73114 -10.64318 -10.58108 -10.55038 -10.50905 -10.50895 -10.50795 -10.50792 -1.59157 -1.50155 -1.49898 -1.32725 -1.22339 -1.14223 -1.10914 -1.04556 -0.97651 -0.95480 -0.91122 -0.88453 -0.85749 -0.85563 -0.83469 -0.81075 -0.79174 -0.75889 -0.74725 -0.73568 -0.72073 -0.71797 -0.70089 -0.69599 -0.68636 -0.68329 -0.66877 -0.66387 -0.66084 -0.63585 -0.62244 -0.55394 -0.51668 -0.50388 -0.20582 -0.15698 -0.11986 -0.08805 -0.07429 -0.04995 -0.04795 -0.03563 -0.02779 -0.02291 -0.01823 -0.00833 -0.00089 0.00144 0.00979 0.01115 0.01837 0.02026 0.02872 0.03180 0.03818 0.04436 0.04639 0.07211 0.07581 0.07833 0.08079 0.08697 0.08832 0.09066 0.09689 0.10005 0.10149 0.11898 0.12577 0.12697 0.13504 0.13753 0.14738 0.15273 0.16215 0.16519 0.16950 0.17344 0.17750 0.19126 0.19471 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2.19914 2.21846 2.22325 2.23471 2.24002 2.28582 2.29729 2.32302 2.36392 2.38090 2.39316 2.40898 2.41342 2.44971 2.45258 2.49549 2.51074 2.56666 2.57773 2.60011 2.60216 2.67483 2.68421 2.71492 2.73977 2.75321 2.76620 2.79365 2.92028 2.98028 2.99409 3.11461 3.13404 3.15412 3.18316 3.19525 3.20025 3.22599 3.25808 3.29707 3.37498 3.47184 3.62484 3.76340 4.15028 4.18957 4.24433 4.25240 4.40188 4.41699 4.48666 4.52650 4.78872 4.84661 5.48757 5.78532 6.28679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H C C C C C H C H H H N F F F 0.170513 0.022653 -0.313557 0.264110 0.264240 0.925495 -0.676776 0.503163 0.507089 -0.334812 0.215908 -0.339736 0.214516 0.207878 0.207830 -0.045314 -0.258889 -0.268403 -0.265910 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 10 12 16 17 18 19 C N C C C C C C C N F F F 0.170513 0.022653 0.214793 0.925495 -0.676776 0.719071 0.721605 -0.126934 -0.131906 -0.045314 -0.258889 -0.268403 -0.265910 1.00000 -1.64601421e+00 -1.53975411e-01 -4.74897374e-01 6.30159524e+01 1.92488215e+00 9.57332885e+01 -1.79411758e+01 4.96281972e-02 1.54342412e+02 -14.8696 -9.3688 -0.0008 0.0006 0.0012 11.1916 16.0179 35.9938 39.4411 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 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 9.5099 35.4066 39.2015 100.1345 119.9324 260.9841 277.5581 303.2145 358.8933 363.9435 408.6537 466.5882 530.6545 548.3884 578.9943 583.3366 666.8455 682.0731 736.2618 750.5037 836.2905 854.6678 887.2891 948.5293 1003.6368 1009.1706 1017.6616 1032.4241 1107.3632 1129.9823 1207.3974 1240.3718 1256.1913 1272.9140 1282.4917 1293.7304 1332.4015 1369.6883 1406.5016 1455.9387 1471.5003 1532.2049 1627.2922 1643.9879 2482.0893 3124.0171 3194.4065 3236.9976 3238.9315 3253.9638 3259.5824 4.6517 12.1679 10.7875 4.8960 8.0593 11.8553 6.5967 9.5949 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