Gaussian 09 GINC-KIMIK2145 EGARCIAP opt freq EM64L-G09RevD.01 3-Jan-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 26 26 (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) 194.16719999999995 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;26;7;8;9;10;12;17;19;21;22;23/rA:26nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.077,-3.7734,-.0457;.2927,-3.1247,1.1507;.6196,-1.7867,1.1172;.5803,-1.0764,-.1233;.203,-1.7555,-1.3238;-.1226,-3.0936,-1.2804;.3157,-3.6861,2.0863;.9092,-1.2565,2.0272;.177,-1.202,-2.2651;-.4133,-3.6316,-2.1842;.8932,.2566,-.1594;2.2978,1.6585,-.38;.3767,2.7082,-.0411;-1.0024,2.6034,.1989;.9794,3.9686,-.1372;-1.7665,3.7536,.3398;-1.4796,1.622,.2759;.2059,5.1172,.005;2.0531,4.0538,-.3231;-1.1629,5.0103,.2424;-2.8394,3.6736,.526;.676,6.0998,-.0704;-1.7677,5.913,.3528;1.219,1.5099,-.1985;-.4195,-5.1697,-.0054;-.6964,-6.2915,.0272; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17176.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 2 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 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 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 25 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 26 1.4103 1.4103 1.4382 1.3778 1.0913 1.43 1.0923 1.4301 1.3697 1.3778 1.0923 1.0913 1.2955 1.104 1.4037 1.4004 1.4732 1.388 1.094 1.3921 1.093 1.3976 1.0919 1.3933 1.0918 1.0922 1.156 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 121.9706 119.0285 119.0009 119.2277 119.7436 121.0288 119.8005 120.9304 119.269 119.9743 120.0012 120.0223 119.8101 119.2782 120.9117 119.2168 119.7384 121.0448 120.1168 121.2841 118.599 119.7574 120.5018 119.7408 119.7687 120.3092 119.9221 120.0205 119.8365 120.143 119.9932 119.7541 120.2527 120.3433 119.8038 119.853 112.392 129.7821 117.8259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 4 1 4 1 11 25 11 25 24 26 24 26 17 10 17 10 -1 -1 -2 -2 181.38 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9962 179.9808 180.1105 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 6 6 25 25 2 2 25 25 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 0.023 179.9967 -179.9047 0.069 -0.0043 179.9659 179.9234 -0.1064 -0.0064 179.9485 -179.9798 -0.0249 -0.0276 179.4306 -179.9832 -0.5251 0.0463 -179.9844 -179.4118 0.5576 89.8543 -90.2187 -89.9128 90.0142 -0.0301 -180.0 -179.9989 0.0312 0.0399 -179.9495 -179.8888 0.1218 -0.0524 179.9413 179.8782 -0.1281 0.4063 -179.6768 -179.5235 0.3934 0.0109 179.9663 -179.9996 -0.0442 0.0141 -179.9724 -179.9796 0.0338 -0.0494 179.9349 179.9953 -0.0204 0.0368 -179.9475 -179.9767 0.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 0.10000e-02 0.10000e-05 F 26 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= 354 RedAO= T EigKep= 1.67D-06 NBF= 354 NBsUse= 352 1.00D-06 EigRej= 1.03D-07 NBFU= 352 Berny optimization. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00730 0.00997 0.01287 0.01434 0.01779 0.01797 0.01985 0.02019 0.02045 0.02048 0.02130 0.02139 0.02143 0.02155 0.02170 0.02172 0.02180 0.02185 0.02199 0.02252 0.02335 0.03263 0.04919 0.04927 0.05712 0.10174 0.15439 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16017 0.16252 0.21875 0.22002 0.22004 0.22905 0.23432 0.24030 0.24368 0.25001 0.25025 0.33124 0.34355 0.34483 0.34549 0.34551 0.34578 0.34596 0.34636 0.34666 0.34745 0.36577 0.38661 0.39877 0.39957 0.41704 0.42257 0.43177 0.43430 0.45667 0.46437 0.46668 0.47055 0.47845 0.50611 0.53523 0.69803 1.30984 0.00000000e+00 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 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 2.66224 2.66236 2.71087 2.60075 2.04797 2.70065 2.04978 2.70066 2.58037 2.60082 2.04978 2.04799 2.44456 2.07105 2.64927 2.64333 2.78184 2.62111 2.05356 2.62876 2.05194 2.63891 2.04929 2.63092 2.04896 2.04973 2.18924 2.13177 2.07605 2.07536 2.07935 2.09146 2.11237 2.09003 2.11078 2.08237 2.09589 2.09274 2.09454 2.08976 2.08276 2.11067 2.07956 2.09123 2.11239 2.09855 2.11962 2.06501 2.08814 2.10516 2.08988 2.08971 2.10046 2.09301 2.09590 2.09031 2.09697 2.09401 2.08945 2.09972 2.10005 2.09153 2.09160 1.97328 2.25846 2.05144 3.16123 3.14140 3.13881 3.14219 -0.00101 3.14125 3.14121 0.00028 0.00056 3.14120 3.14152 -0.00102 0.00105 -3.14147 -3.14121 -0.00055 -0.00069 3.13422 -3.14137 -0.00646 0.00024 -3.14142 -3.13466 0.00687 1.57162 -1.56996 -1.56561 1.57599 -0.00017 -3.14080 3.14149 0.00086 0.00058 -3.13839 -3.14059 0.00363 -0.00105 3.14000 3.14012 -0.00200 0.01808 -3.12509 -3.12309 0.01693 0.00051 3.14142 3.13950 -0.00278 0.00044 -3.14022 -3.14062 0.00191 -0.00112 3.14152 3.14116 0.00062 0.00064 3.14118 3.14130 -0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00002 0.00002 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 -0.00001 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 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00008 -0.00014 -0.00011 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00020 0.00013 0.00021 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00016 0.00019 0.00046 0.00001 -0.00006 0.00007 0.00018 0.00018 -0.00015 -0.00014 -0.00016 -0.00017 0.00016 0.00015 0.00003 -0.00007 0.00002 -0.00008 -0.00025 -0.00009 -0.00015 0.00001 0.00026 0.00019 0.00010 0.00003 -0.00035 0.00022 0.00006 0.00063 -0.00006 -0.00005 0.00002 0.00002 0.00004 0.00008 0.00008 0.00012 -0.00005 -0.00005 -0.00009 -0.00009 0.00012 0.00068 0.00015 0.00072 0.00001 0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00005 0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00009 -0.00028 0.00020 0.00042 0.00001 -0.00007 0.00007 0.00017 0.00017 -0.00013 -0.00012 -0.00015 -0.00016 0.00014 0.00014 0.00002 -0.00007 0.00002 -0.00007 -0.00022 -0.00008 -0.00013 0.00001 0.00024 0.00017 0.00009 0.00003 -0.00043 0.00007 -0.00005 0.00046 -0.00006 -0.00005 0.00001 0.00002 0.00005 0.00010 0.00010 0.00016 -0.00006 -0.00006 -0.00011 -0.00011 0.00032 0.00081 0.00037 0.00086 0.00000 0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00006 0.00005 2.66222 2.66234 2.71088 2.60073 2.04795 2.70062 2.04976 2.70064 2.58037 2.60080 2.04976 2.04797 2.44456 2.07103 2.64926 2.64331 2.78183 2.62109 2.05356 2.62874 2.05192 2.63891 2.04926 2.63090 2.04893 2.04971 2.18923 2.13176 2.07605 2.07538 2.07936 2.09146 2.11237 2.09002 2.11077 2.08239 2.09590 2.09276 2.09451 2.08976 2.08278 2.11065 2.07957 2.09123 2.11239 2.09853 2.11959 2.06506 2.08817 2.10517 2.08984 2.08972 2.10044 2.09303 2.09588 2.09032 2.09698 2.09402 2.08944 2.09973 2.10005 2.09152 2.09162 1.97336 2.25818 2.05164 3.16165 3.14141 3.13874 3.14226 -0.00084 3.14142 3.14109 0.00016 0.00041 3.14104 -3.14152 -0.00089 0.00107 -3.14154 -3.14119 -0.00062 -0.00091 3.13414 -3.14150 -0.00645 0.00048 -3.14125 -3.13457 0.00689 1.57119 -1.56989 -1.56566 1.57645 -0.00022 -3.14085 3.14150 0.00088 0.00062 -3.13829 -3.14049 0.00378 -0.00111 3.13994 3.14002 -0.00211 0.01840 -3.12428 -3.12273 0.01778 0.00051 3.14143 3.13945 -0.00282 0.00046 -3.14023 -3.14060 0.00190 -0.00117 3.14148 3.14110 0.00057 0.00067 3.14121 3.14136 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001630 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.211886e-08 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 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 25 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 26 1.4088 1.4089 1.4345 1.3763 1.0837 1.4291 1.0847 1.4291 1.3655 1.3763 1.0847 1.0838 1.2936 1.096 1.4019 1.3988 1.4721 1.387 1.0867 1.3911 1.0858 1.3964 1.0844 1.3922 1.0843 1.0847 1.1585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 122.1416 118.9487 118.9096 119.1378 119.8321 121.0301 119.7502 120.9388 119.311 120.0855 119.9052 120.0082 119.7346 119.3331 120.9322 119.1502 119.8187 121.0311 120.2383 121.4455 118.3163 119.6417 120.6168 119.7413 119.7317 120.3474 119.9209 120.0865 119.766 120.1475 119.978 119.7167 120.3052 120.3238 119.8361 119.8401 113.0604 129.4005 117.5391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 4 1 4 11 25 11 24 26 24 17 10 17 -1 -1 -2 181.125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9889 179.8408 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 6 6 25 25 2 2 25 25 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 -0.0578 179.9801 179.9783 0.0163 0.032 179.9775 -180.0042 -0.0587 0.0603 -179.993 -179.9781 -0.0314 -0.0395 179.5774 -179.9872 -0.3702 0.0136 -179.9899 -179.6029 0.3935 90.0473 -89.9521 -89.7031 90.2976 -0.0097 -179.9546 179.9939 0.0491 0.0331 -179.8167 -179.9425 0.2077 -0.0604 179.909 179.9159 -0.1148 1.0358 -179.0542 -178.9401 0.9698 0.0292 179.9899 179.8803 -0.159 0.0253 -179.9213 -179.9441 0.1092 -0.0644 179.9958 179.9751 0.0353 0.0368 179.9766 179.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0138343459 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 0 194.16719999999995 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;26;7;8;9;10;12;17;19;21;22;23/rA:26nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.077,-3.7734,-.0456;.2927,-3.1247,1.1507;.6196,-1.7867,1.1172;.5803,-1.0764,-.1233;.203,-1.7555,-1.3238;-.1226,-3.0936,-1.2804;.3157,-3.6861,2.0863;.9092,-1.2565,2.0272;.177,-1.202,-2.2651;-.4134,-3.6316,-2.1842;.8932,.2566,-.1594;2.2978,1.6585,-.3801;.3767,2.7082,-.0411;-1.0024,2.6034,.1989;.9794,3.9686,-.1372;-1.7665,3.7536,.3398;-1.4796,1.622,.2759;.2059,5.1172,.005;2.0531,4.0538,-.3231;-1.1629,5.0103,.2424;-2.8394,3.6735,.526;.676,6.0998,-.0704;-1.7677,5.913,.3528;1.219,1.5099,-.1985;-.4195,-5.1697,-.0054;-.6964,-6.2916,.0272; 0.000000 1.410289 0.000000 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2.176404 3.453534 3.912849 2.492582 0.000000 3.396212 3.913162 3.453686 2.176650 1.084699 2.146040 4.996537 4.341348 0.000000 2.162842 3.438827 3.911667 3.420068 2.146276 1.083751 4.319170 4.996231 2.492531 0.000000 4.136851 3.668403 2.419244 1.365473 2.420506 3.669142 4.560561 2.651612 2.654012 4.561753 0.000000 5.934693 5.406595 4.113618 3.240326 4.115554 5.407908 6.204074 4.025246 4.029018 6.206141 1.996290 0.000000 6.476932 5.933960 4.629664 3.777153 4.635397 5.938472 6.712436 4.484052 4.494919 6.719721 2.501583 2.204546 0.000000 6.422392 5.920522 4.742534 4.001420 4.760020 5.934655 6.660179 4.648748 4.680523 6.682596 3.030994 3.470471 1.401932 0.000000 7.793066 7.223182 5.884602 5.045916 5.881161 7.220423 7.974522 5.640872 5.635042 7.970414 3.703919 2.655096 1.398789 2.428403 0.000000 7.696369 7.194864 6.054111 5.371681 6.069068 7.207628 7.880876 5.893766 5.921229 7.901754 4.413583 4.614461 2.410952 1.387031 2.792350 0.000000 5.562761 5.114004 4.063857 3.405015 4.094997 5.138902 5.850802 4.096107 4.150671 5.889350 2.768699 3.824591 2.167516 1.086698 3.416123 2.144820 0.000000 8.871429 8.299284 6.985082 6.189688 6.983127 8.297745 9.018280 6.704685 6.701611 9.016142 4.902126 4.043715 2.412830 2.794692 1.391082 2.418992 3.881377 0.000000 8.095651 7.520252 6.169296 5.325593 6.159503 7.512213 8.269837 5.907664 5.890122 8.257213 3.961922 2.392937 2.161121 3.414017 1.085840 3.878189 4.316716 2.149660 0.000000 8.828630 8.286403 7.056187 6.323957 7.061949 8.291474 8.976633 6.811542 6.822542 8.985265 5.185622 4.841534 2.780459 2.411619 2.410146 1.396450 3.395185 1.392223 3.393846 0.000000 7.931571 7.473966 6.456138 5.866167 6.476850 7.492081 8.110969 6.333169 6.370695 8.140728 5.093803 5.571871 3.394523 2.143210 3.876781 1.084436 2.464506 3.401201 4.962620 2.155732 0.000000 9.871497 9.285248 7.950395 7.153738 7.943708 9.279627 9.994462 7.630461 7.618718 9.985634 5.831034 4.715425 3.395001 3.878952 2.146181 3.402765 4.965635 1.084261 2.470186 2.153449 4.298354 0.000000 9.806750 9.268280 8.064718 7.363253 8.070500 9.273505 9.930922 7.800096 7.811116 9.939929 6.255443 5.906162 3.865130 3.392420 3.392025 2.152617 4.287238 2.148859 4.287804 1.084671 2.480732 2.479064 0.000000 5.430329 4.904980 3.590827 2.658946 3.594552 4.907636 5.731190 3.553959 3.560967 5.735343 1.293604 1.095953 1.472089 2.507138 2.465181 3.770233 2.742170 3.746544 2.669900 4.252175 4.647181 4.610244 5.336811 0.000000 1.434533 2.449285 3.705367 4.205928 3.705219 2.448847 2.660996 4.592081 4.591657 2.660037 5.571382 7.351910 7.893888 7.768030 9.220731 8.999509 6.855136 10.278218 9.529801 10.179483 9.148373 11.288485 11.131983 6.864860 0.000000 2.593029 3.499344 4.812995 5.364424 4.812578 3.498612 3.467886 5.639840 5.638968 3.466315 6.729876 8.500731 9.042166 8.874929 10.375019 10.077787 7.934380 11.419256 10.688072 11.285327 10.172290 12.435674 12.220055 8.023356 1.158496 0.000000 2.0662406 0.1835536 0.1796225 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= 348 348 349 349 349 MxSgAt= 26 MxSgA2= 26. 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= 354 RedAO= T EigKep= 1.63D-06 NBF= 354 NBsUse= 352 1.00D-06 EigRej= 1.01D-07 NBFU= 352 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= 348 349 349 349 349 MxSgAt= 26 MxSgA2= 26. 1 8.85123557e-01 7.32242077e-01 -1.65028132e-01 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 6 6 6 6 6 6 1 1 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 7 -0.000058266 -0.000238554 0.000041862 -0.000031979 -0.002334308 0.003375709 0.001132601 0.001894275 0.003620705 0.000324613 0.002113130 -0.000064706 -0.000097453 0.002002224 -0.003816028 -0.001121190 -0.002267659 -0.003152521 -0.000068496 0.002788264 -0.004391313 -0.001408459 -0.002603140 -0.004288616 0.000098823 -0.002729930 0.004458367 0.001413126 0.002660809 0.004223690 -0.000501699 -0.001213132 0.000084211 -0.004813820 -0.000112934 0.000828043 -0.000663894 0.000325877 0.000112736 -0.001521905 -0.003777887 0.000142149 0.003987268 -0.000258838 -0.000710359 -0.003586329 -0.000221338 0.000641620 0.002085118 0.004434386 -0.000262408 0.001650632 0.003610799 -0.000180739 -0.004796467 -0.000357964 0.000836955 -0.002366365 0.003337701 0.000359884 0.005089276 0.000283978 -0.000897955 -0.002167842 -0.004735094 0.000273917 0.002942044 -0.004271796 -0.000501293 0.003780851 -0.001056802 -0.000668588 0.002121335 0.008628505 -0.000239943 -0.001421522 -0.005900573 0.000174622 0.008628505 0.002652691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.825297188166 -631.825302313032 -0.000005124866 -631.825302509268 -0.000000196236 -631.825302525740 -0.000000016472 -631.825302535074 -0.000000009334 -631.825302535653 -0.000000000579 -631.825302535909 -0.000000000256 -631.825302535917 -0.000000000008 -631.825302535904 0.000000000013 -631.825302535976 -0.000000000073 -631.825302535940 0.000000000037 -631.825302535934 0.000000000006 -631.825302536 12 6.259493769569e+02 -3.158824939483e+03 1.044961936831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 400922 IEndB= 400922 NGot= 2952790016 MDV= 2952531405 LenX= 2952531405 LenY= 2952405648 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT9333.100S Fri Jan 3 10:33:33 2025 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 26 C C C C C C H H H H C H C C C C H C H C H H H C C N 0.458354 -0.082444 0.065368 -0.335416 0.062176 -0.079400 0.233239 0.225130 0.225224 0.233250 0.241336 0.247435 0.642313 -0.430625 -0.078534 -0.319320 0.152763 -0.175387 0.172838 -0.141766 0.188415 0.192482 0.192163 -0.198190 -0.344926 -0.346477 1.00000 -10.52030 -10.51531 -10.50136 -10.50135 -10.48981 -10.47146 -10.44701 -10.44545 -10.43440 -10.43376 -10.43182 -1.17900 -1.15477 -1.12077 -1.09301 -1.05406 -1.05292 -0.98671 -0.98160 -0.94764 -0.90324 -0.85558 -0.83738 -0.82947 -0.81611 -0.76147 -0.75581 -0.74122 -0.71571 -0.70662 -0.69702 -0.67265 -0.66622 -0.65590 -0.64852 -0.63914 -0.63498 -0.61259 -0.60148 -0.59258 -0.56586 -0.56535 -0.55760 -0.55557 -0.52987 -0.52502 -0.46214 -0.45454 -0.24850 -0.13295 -0.12705 -0.11409 -0.07055 -0.06765 -0.04238 -0.04185 -0.03846 -0.03590 -0.02670 -0.02576 -0.02032 -0.01148 -0.00510 -0.00039 0.00259 0.00565 0.00820 0.01532 0.02382 0.02407 0.03141 0.03478 0.04231 0.04339 0.04662 0.04829 0.06190 0.06640 0.06966 0.07170 0.07322 0.07826 0.08061 0.08744 0.08950 0.09909 0.10487 0.10843 0.10941 0.11080 0.11591 0.12245 0.12255 0.12610 0.12688 0.12935 0.13325 0.14191 0.14405 0.15285 0.15472 0.16521 0.16720 0.16815 0.17061 0.17404 0.17839 0.17958 0.18799 0.19697 0.19981 0.20017 0.20436 0.20667 0.21045 0.21450 0.21807 0.22335 0.22423 0.23297 0.23856 0.24062 0.24543 0.24986 0.25172 0.25659 0.26065 0.26366 0.26993 0.27456 0.27839 0.28858 0.30268 0.30287 0.30573 0.31467 0.32584 0.33465 0.36384 0.37122 0.40831 0.45875 0.49256 0.51686 0.53025 0.57047 0.58647 0.60117 0.60692 0.62292 0.62981 0.63871 0.64768 0.64958 0.65639 0.66135 0.66603 0.67849 0.68805 0.69112 0.69247 0.69511 0.69875 0.70048 0.70948 0.71203 0.72550 0.73624 0.73745 0.75084 0.76001 0.76317 0.77530 0.78651 0.79505 0.80444 0.82575 0.83180 0.83463 0.85117 0.86560 0.86784 0.88006 0.89756 0.90824 0.91523 0.91721 0.94628 0.95744 0.96009 0.97275 0.98083 0.98469 1.00201 1.00628 1.02281 1.04337 1.05124 1.05504 1.06956 1.09973 1.10471 1.11073 1.11693 1.12582 1.13496 1.14705 1.16550 1.19452 1.19858 1.20795 1.22600 1.24513 1.24700 1.26132 1.27601 1.28080 1.29415 1.30777 1.30907 1.31747 1.34608 1.35461 1.37179 1.37400 1.39655 1.42247 1.42978 1.46088 1.46630 1.48940 1.49801 1.54351 1.58754 1.65549 1.69381 1.69731 1.70361 1.72739 1.73429 1.76217 1.79121 1.79571 1.79847 1.84199 1.84568 1.84836 1.86746 1.87291 1.88007 1.89066 1.90415 1.90812 1.91453 1.94453 1.95366 1.95771 1.97778 1.98061 1.98425 2.01083 2.01349 2.02207 2.05276 2.07411 2.09294 2.09458 2.16905 2.18334 2.19960 2.22352 2.25229 2.25571 2.31048 2.31453 2.31669 2.32911 2.35629 2.35898 2.36446 2.37054 2.38313 2.41014 2.41272 2.42470 2.43514 2.43720 2.45189 2.45972 2.49979 2.50680 2.51376 2.51794 2.52365 2.52980 2.53854 2.55849 2.57345 2.61226 2.61289 2.64981 2.66332 2.68060 2.71166 2.71202 2.76866 2.77525 2.78633 2.79858 2.95286 2.97187 2.99329 3.01058 3.02699 3.04106 3.09857 3.14239 3.17948 3.19862 3.22602 3.25242 3.25654 3.28285 3.28328 3.31988 3.41772 3.46142 3.46284 3.52114 3.76251 3.88344 4.20792 4.20857 4.24471 4.25571 4.26864 4.27791 4.29888 4.33887 4.35028 4.40848 4.43918 4.47721 4.53616 4.64706 4.83649 4.89516 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 26 C C C C C C H H H H C H C C C C H C H C H H H C C N 0.469652 -0.084660 0.060107 -0.332667 0.055820 -0.078960 0.232413 0.224018 0.224381 0.232405 0.239715 0.246624 0.663146 -0.428119 -0.078330 -0.327378 0.151928 -0.180881 0.171910 -0.141014 0.187449 0.191636 0.191333 -0.194806 -0.351110 -0.344612 1.00000 8.83757493e-01 7.11742752e-01 -1.65524988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2463 1.8091 -0.4207 2.9147 -78.5549 -56.3631 -80.5865 -3.6699 -0.6179 0.8293 -6.7201 15.4717 -8.7516 -3.6699 -0.6179 0.8293 1.9908 277.6496 -0.4463 12.9887 39.9180 2.5514 3.0759 -44.0841 2.2251 -14.6930 -439.0865 -6940.1596 -299.7438 34.1436 -1.5134 -193.3768 -17.3587 30.2714 -48.5228 -1142.3186 -149.2324 -1189.4477 -11.3374 -13.0246 19.2530 0 -631.8253025 5.169E-9 8.706E-6 -4.996223,11.5028501,-6.5066271,-2.7284669,-0.4594234,0.6165645 C01 [X(C15H10N1)] 0.884399 0.7080863 -0.1414414 -0.000014236 0.000007038 0.000007445 0.000003258 0.000003754 0.000002410 0.000013120 0.000004052 -0.000000645 -0.000006568 -0.000012207 0.000014518 0.000015151 0.000003683 0.000003607 0.000008646 -0.000003343 0.000008400 0.000002114 0.000005139 0.000006422 -0.000003259 0.000001838 0.000003512 0.000006166 -0.000006817 0.000003771 0.000008822 -0.000002941 0.000007816 -0.000019406 0.000002590 -0.000000372 0.000003756 -0.000012702 0.000009120 0.000010430 -0.000013040 -0.000000812 -0.000003331 0.000008243 -0.000005591 -0.000012780 0.000007507 -0.000005307 -0.000011896 -0.000011893 -0.000006412 -0.000003429 -0.000001936 -0.000001446 -0.000006560 -0.000004991 -0.000008826 -0.000004030 -0.000000395 -0.000001249 0.000001423 0.000002988 -0.000010391 -0.000000787 -0.000002130 -0.000010345 -0.000005883 -0.000001864 -0.000007463 -0.000006338 -0.000003749 -0.000013411 0.000004579 0.000034388 -0.000013469 0.000014553 -0.000007044 0.000008170 0.000006483 0.000003835 0.000010546 194.16719999999995 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;26;7;8;9;10;12;17;19;21;22;23/rA:26nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0809,-3.7602,-.0463;.2816,-3.112,1.1508;.6119,-1.7764,1.1161;.5813,-1.0703,-.126;.2099,-1.7496,-1.3273;-.1182,-3.0855,-1.2825;.2974,-3.6674,2.0812;.8954,-1.2484,2.0202;.191,-1.2019,-2.2634;-.4021,-3.6214,-2.1807;.9001,.2569,-.1627;2.2967,1.6674,-.375;.3781,2.7004,-.0405;-.9974,2.5913,.2077;.9775,3.96,-.1444;-1.7621,3.7398,.3492;-1.4688,1.6159,.2926;.2027,5.1065,-.0017;2.0429,4.0465,-.3351;-1.1632,4.997,.244;-2.8263,3.6578,.5411;.6673,6.0828,-.0836;-1.7651,5.8924,.3553;1.2269,1.5081,-.1985;-.4239,-5.1526,-.0056;-.7016,-6.2768,.0271; Gaussian 09 GINC-KIMIK2145 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999995 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;26;7;8;9;10;12;17;19;21;22;23/rA:26nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0809,-3.7602,-.0463;.2816,-3.112,1.1508;.6119,-1.7764,1.1161;.5813,-1.0703,-.126;.2099,-1.7496,-1.3273;-.1182,-3.0855,-1.2825;.2974,-3.6674,2.0812;.8954,-1.2484,2.0202;.191,-1.2019,-2.2634;-.4021,-3.6214,-2.1807;.9001,.2569,-.1627;2.2967,1.6674,-.375;.3781,2.7004,-.0405;-.9974,2.5913,.2077;.9775,3.96,-.1444;-1.7621,3.7398,.3492;-1.4688,1.6159,.2926;.2027,5.1065,-.0017;2.0429,4.0465,-.3351;-1.1632,4.997,.244;-2.8263,3.6578,.5411;.6673,6.0828,-.0836;-1.7651,5.8924,.3553;1.2269,1.5081,-.1985;-.4239,-5.1526,-.0056;-.7016,-6.2768,.0271; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 2 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -4.5500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-17177.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 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 25 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 26 1.4088 1.4089 1.4345 1.3763 1.0837 1.4291 1.0847 1.4291 1.3655 1.3763 1.0847 1.0838 1.2936 1.096 1.4019 1.3988 1.4721 1.387 1.0867 1.3911 1.0858 1.3964 1.0844 1.3922 1.0843 1.0847 1.1585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 122.1416 118.9487 118.9096 119.1378 119.8321 121.0301 119.7502 120.9388 119.311 120.0855 119.9052 120.0082 119.7346 119.3331 120.9322 119.1502 119.8187 121.0311 120.2383 121.4455 118.3163 119.6417 120.6168 119.7413 119.7317 120.3474 119.9209 120.0865 119.766 120.1475 119.978 119.7167 120.3052 120.3238 119.8361 119.8401 113.0604 129.4005 117.5391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 4 1 4 1 11 25 11 25 24 26 24 26 17 10 17 10 -1 -1 -2 -2 181.125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9889 179.8408 180.0344 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 6 6 25 25 2 2 25 25 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 -0.0578 179.9801 179.9783 0.0163 0.032 179.9775 179.9958 -0.0587 0.0603 -179.993 -179.9781 -0.0314 -0.0395 179.5774 -179.9872 -0.3702 0.0136 -179.9899 -179.6029 0.3935 90.0473 -89.9521 -89.7031 90.2976 -0.0097 -179.9546 179.9939 0.0491 0.0331 -179.8167 -179.9425 0.2077 -0.0604 179.909 179.9159 -0.1148 1.0358 -179.0542 -178.9401 0.9698 0.0292 179.9899 179.8803 -0.159 0.0253 -179.9213 -179.9441 0.1092 -0.0644 179.9958 179.9751 0.0353 0.0368 179.9766 179.9832 -0.077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00276 0.00991 0.01087 0.01513 0.01532 0.01703 0.01747 0.01808 0.02155 0.02209 0.02331 0.02354 0.02385 0.02442 0.02654 0.02818 0.02836 0.02868 0.02878 0.02890 0.03255 0.03777 0.05015 0.06241 0.06615 0.11196 0.11298 0.11716 0.11721 0.11787 0.11971 0.12079 0.12479 0.12658 0.12882 0.13139 0.15040 0.17099 0.18001 0.18955 0.19396 0.19402 0.19605 0.19664 0.20659 0.29269 0.29860 0.32620 0.34672 0.35010 0.36254 0.36772 0.37013 0.37089 0.37187 0.37234 0.37241 0.37327 0.37455 0.37890 0.42382 0.43021 0.43180 0.45327 0.45397 0.48241 0.48403 0.52491 0.52901 0.53953 0.69567 1.28668 Angle between quadratic step and forces= 71.86 degrees. 1 2 0.00085356 0.00000035 0.00000021 0.00000001 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 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 2.66224 2.66236 2.71087 2.60075 2.04797 2.70065 2.04978 2.70066 2.58037 2.60082 2.04978 2.04799 2.44456 2.07105 2.64927 2.64333 2.78184 2.62111 2.05356 2.62876 2.05194 2.63891 2.04929 2.63092 2.04896 2.04973 2.18924 2.13177 2.07605 2.07536 2.07935 2.09146 2.11237 2.09003 2.11078 2.08237 2.09589 2.09274 2.09454 2.08976 2.08276 2.11067 2.07956 2.09123 2.11239 2.09855 2.11962 2.06501 2.08814 2.10516 2.08988 2.08971 2.10046 2.09301 2.09590 2.09031 2.09697 2.09401 2.08945 2.09972 2.10005 2.09153 2.09160 1.97328 2.25846 2.05144 3.16123 3.14140 3.13881 3.14219 -0.00101 3.14125 3.14121 0.00028 0.00056 3.14120 3.14152 -0.00102 0.00105 -3.14147 -3.14121 -0.00055 -0.00069 3.13422 -3.14137 -0.00646 0.00024 -3.14142 -3.13466 0.00687 1.57162 -1.56996 -1.56561 1.57599 -0.00017 -3.14080 3.14149 0.00086 0.00058 -3.13839 -3.14059 0.00363 -0.00105 3.14000 3.14012 -0.00200 0.01808 -3.12509 -3.12309 0.01693 0.00051 3.14142 3.13950 -0.00278 0.00044 -3.14022 -3.14062 0.00191 -0.00112 3.14152 3.14116 0.00062 0.00064 3.14118 3.14130 -0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00002 0.00002 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 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00010 -0.00013 0.00023 0.00012 0.00001 -0.00006 0.00006 0.00013 0.00014 -0.00007 -0.00007 -0.00012 -0.00012 0.00009 0.00008 0.00001 -0.00006 0.00000 -0.00006 -0.00016 -0.00008 -0.00010 -0.00002 0.00018 0.00014 0.00010 0.00006 -0.00015 -0.00004 0.00000 0.00010 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00017 0.00014 0.00025 -0.00008 -0.00009 -0.00015 -0.00016 0.00114 0.00123 0.00122 0.00130 0.00000 0.00001 -0.00010 -0.00009 0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00003 -0.00006 -0.00004 0.00004 0.00001 0.00008 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00010 -0.00013 0.00023 0.00012 0.00001 -0.00006 0.00006 0.00013 0.00014 -0.00007 -0.00007 -0.00012 -0.00012 0.00009 0.00008 0.00001 -0.00006 0.00000 -0.00006 -0.00016 -0.00008 -0.00010 -0.00002 0.00018 0.00014 0.00010 0.00006 -0.00015 -0.00004 0.00000 0.00010 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00017 0.00014 0.00025 -0.00008 -0.00009 -0.00015 -0.00016 0.00114 0.00123 0.00122 0.00130 0.00000 0.00001 -0.00010 -0.00009 0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00003 -0.00006 -0.00004 0.00004 0.00001 0.00008 0.00005 2.66224 2.66235 2.71088 2.60074 2.04797 2.70063 2.04978 2.70065 2.58038 2.60082 2.04978 2.04799 2.44458 2.07105 2.64928 2.64331 2.78179 2.62109 2.05357 2.62875 2.05194 2.63892 2.04928 2.63091 2.04895 2.04973 2.18924 2.13177 2.07604 2.07538 2.07936 2.09147 2.11236 2.09002 2.11077 2.08239 2.09590 2.09277 2.09450 2.08976 2.08278 2.11065 2.07956 2.09123 2.11239 2.09854 2.11957 2.06508 2.08817 2.10516 2.08985 2.08971 2.10044 2.09304 2.09588 2.09033 2.09698 2.09402 2.08944 2.09973 2.10005 2.09152 2.09161 1.97318 2.25833 2.05167 3.16135 3.14141 3.13875 3.14225 -0.00088 3.14138 3.14114 0.00022 0.00044 3.14108 -3.14158 -0.00094 0.00106 -3.14153 -3.14121 -0.00061 -0.00085 3.13413 -3.14147 -0.00648 0.00041 -3.14128 -3.13457 0.00693 1.57147 -1.57000 -1.56562 1.57609 -0.00021 -3.14083 3.14149 0.00086 0.00064 -3.13823 -3.14045 0.00387 -0.00113 3.13992 3.13997 -0.00217 0.01922 -3.12386 -3.12188 0.01823 0.00051 3.14143 3.13940 -0.00287 0.00047 -3.14023 -3.14058 0.00190 -0.00118 3.14149 3.14109 0.00058 0.00068 3.14120 3.14138 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004215 0.000854 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.005383e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0138790385 0.000000 1.408797 0.000000 2.401438 1.376257 0.000000 2.771395 2.426612 1.429123 0.000000 2.401676 2.828767 2.476386 1.429130 0.000000 1.408861 2.466065 2.828461 2.426457 1.376292 0.000000 2.162919 1.083742 2.146226 3.420157 3.911970 3.438922 0.000000 3.396057 2.146077 1.084699 2.176404 3.453534 3.912849 2.492582 0.000000 3.396212 3.913162 3.453686 2.176650 1.084699 2.146040 4.996537 4.341348 0.000000 2.162842 3.438827 3.911667 3.420068 2.146276 1.083751 4.319170 4.996231 2.492531 0.000000 4.136851 3.668403 2.419244 1.365473 2.420506 3.669142 4.560561 2.651612 2.654012 4.561753 0.000000 5.934693 5.406595 4.113618 3.240326 4.115554 5.407908 6.204074 4.025246 4.029018 6.206141 1.996290 0.000000 6.476932 5.933960 4.629664 3.777153 4.635397 5.938472 6.712436 4.484052 4.494919 6.719721 2.501583 2.204546 0.000000 6.422392 5.920522 4.742534 4.001420 4.760020 5.934655 6.660179 4.648748 4.680523 6.682596 3.030994 3.470471 1.401932 0.000000 7.793066 7.223182 5.884602 5.045916 5.881161 7.220423 7.974522 5.640872 5.635042 7.970414 3.703919 2.655096 1.398789 2.428403 0.000000 7.696369 7.194864 6.054111 5.371681 6.069068 7.207628 7.880876 5.893766 5.921229 7.901754 4.413583 4.614461 2.410952 1.387031 2.792350 0.000000 5.562761 5.114004 4.063857 3.405015 4.094997 5.138902 5.850802 4.096107 4.150671 5.889350 2.768699 3.824591 2.167516 1.086698 3.416123 2.144820 0.000000 8.871429 8.299284 6.985082 6.189688 6.983127 8.297745 9.018280 6.704685 6.701611 9.016142 4.902126 4.043715 2.412830 2.794692 1.391082 2.418992 3.881377 0.000000 8.095651 7.520252 6.169296 5.325593 6.159503 7.512213 8.269837 5.907664 5.890122 8.257213 3.961922 2.392937 2.161121 3.414017 1.085840 3.878189 4.316716 2.149660 0.000000 8.828630 8.286403 7.056187 6.323957 7.061949 8.291474 8.976633 6.811542 6.822542 8.985265 5.185622 4.841534 2.780459 2.411619 2.410146 1.396450 3.395185 1.392223 3.393846 0.000000 7.931571 7.473966 6.456138 5.866167 6.476850 7.492081 8.110969 6.333169 6.370695 8.140728 5.093803 5.571871 3.394523 2.143210 3.876781 1.084436 2.464506 3.401201 4.962620 2.155732 0.000000 9.871497 9.285248 7.950395 7.153738 7.943708 9.279627 9.994462 7.630461 7.618718 9.985634 5.831034 4.715425 3.395001 3.878952 2.146181 3.402765 4.965635 1.084261 2.470186 2.153449 4.298354 0.000000 9.806750 9.268280 8.064718 7.363253 8.070500 9.273505 9.930922 7.800096 7.811116 9.939929 6.255443 5.906162 3.865130 3.392420 3.392025 2.152617 4.287238 2.148859 4.287804 1.084671 2.480732 2.479064 0.000000 5.430329 4.904980 3.590827 2.658946 3.594552 4.907636 5.731190 3.553959 3.560967 5.735343 1.293604 1.095953 1.472089 2.507138 2.465181 3.770233 2.742170 3.746544 2.669900 4.252175 4.647181 4.610244 5.336811 0.000000 1.434533 2.449285 3.705367 4.205928 3.705219 2.448847 2.660996 4.592081 4.591657 2.660037 5.571382 7.351910 7.893888 7.768030 9.220731 8.999509 6.855136 10.278218 9.529801 10.179483 9.148373 11.288485 11.131983 6.864860 0.000000 2.593029 3.499344 4.812995 5.364424 4.812578 3.498612 3.467886 5.639840 5.638968 3.466315 6.729876 8.500731 9.042166 8.874929 10.375019 10.077787 7.934380 11.419256 10.688072 11.285327 10.172290 12.435674 12.220055 8.023356 1.158496 0.000000 2.0662406 0.1835536 0.1796225 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= 354 RedAO= T EigKep= 1.63D-06 NBF= 354 NBsUse= 352 1.00D-06 EigRej= 1.01D-07 NBFU= 352 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= 348 349 349 349 349 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -631.825302535909 -631.825302536 1 6.259493770090e+02 -3.158824939467e+03 1.044961936763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 400922 IEndB= 400922 NGot= 2952790016 MDV= 2952531405 LenX= 2952531405 LenY= 2952405648 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2952789400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.96D-14 1.23D-09 XBig12= 1.93D+02 8.67D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.96D-14 1.23D-09 XBig12= 2.08D+01 1.24D+00. 78 vectors produced by pass 2 Test12= 1.96D-14 1.23D-09 XBig12= 1.80D+00 1.63D-01. 78 vectors produced by pass 3 Test12= 1.96D-14 1.23D-09 XBig12= 1.78D-02 1.92D-02. 78 vectors produced by pass 4 Test12= 1.96D-14 1.23D-09 XBig12= 1.38D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 1.96D-14 1.23D-09 XBig12= 8.66D-07 1.10D-04. 78 vectors produced by pass 6 Test12= 1.96D-14 1.23D-09 XBig12= 4.85D-09 6.79D-06. 43 vectors produced by pass 7 Test12= 1.96D-14 1.23D-09 XBig12= 3.17D-11 4.62D-07. 29 vectors produced by pass 8 Test12= 1.96D-14 1.23D-09 XBig12= 1.82D-12 1.30D-07. 28 vectors produced by pass 9 Test12= 1.96D-14 1.23D-09 XBig12= 1.24D-13 4.36D-08. 28 vectors produced by pass 10 Test12= 1.96D-14 1.23D-09 XBig12= 1.32D-14 1.03D-08. 28 vectors produced by pass 11 Test12= 1.96D-14 1.23D-09 XBig12= 8.11D-15 8.49D-09. 28 vectors produced by pass 12 Test12= 1.96D-14 1.23D-09 XBig12= 1.02D-14 7.58D-09. 27 vectors produced by pass 13 Test12= 1.96D-14 1.23D-09 XBig12= 9.40D-15 9.38D-09. 17 vectors produced by pass 14 Test12= 1.96D-14 1.23D-09 XBig12= 2.92D-15 4.42D-09. 17 vectors produced by pass 15 Test12= 1.96D-14 1.23D-09 XBig12= 6.01D-15 6.51D-09. 17 vectors produced by pass 16 Test12= 1.96D-14 1.23D-09 XBig12= 1.35D-14 9.64D-09. 17 vectors produced by pass 17 Test12= 1.96D-14 1.23D-09 XBig12= 1.11D-14 9.59D-09. 15 vectors produced by pass 18 Test12= 1.96D-14 1.23D-09 XBig12= 6.75D-15 8.42D-09. 15 vectors produced by pass 19 Test12= 1.96D-14 1.23D-09 XBig12= 1.06D-14 9.07D-09. 15 vectors produced by pass 20 Test12= 1.96D-14 1.23D-09 XBig12= 7.65D-15 7.03D-09. 12 vectors produced by pass 21 Test12= 1.96D-14 1.23D-09 XBig12= 4.67D-15 4.63D-09. 12 vectors produced by pass 22 Test12= 1.96D-14 1.23D-09 XBig12= 6.64D-15 6.26D-09. 12 vectors produced by pass 23 Test12= 1.96D-14 1.23D-09 XBig12= 1.14D-14 9.72D-09. 12 vectors produced by pass 24 Test12= 1.96D-14 1.23D-09 XBig12= 9.10D-15 8.38D-09. 11 vectors produced by pass 25 Test12= 1.96D-14 1.23D-09 XBig12= 7.04D-15 5.96D-09. 11 vectors produced by pass 26 Test12= 1.96D-14 1.23D-09 XBig12= 1.49D-14 9.97D-09. 2 vectors produced by pass 27 Test12= 1.96D-14 1.23D-09 XBig12= 2.31D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 942 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.276 17.841 360.218 -2.223 -0.208 116.395 154.247 28.191 313.895 -2.824 -2.917 140.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14470S Fri Jan 3 10:53:43 2025 -10.52030 -10.51531 -10.50136 -10.50135 -10.48981 -10.47146 -10.44701 -10.44545 -10.43440 -10.43376 -10.43182 -1.17900 -1.15477 -1.12077 -1.09301 -1.05406 -1.05292 -0.98671 -0.98160 -0.94764 -0.90324 -0.85558 -0.83738 -0.82947 -0.81611 -0.76147 -0.75581 -0.74122 -0.71571 -0.70662 -0.69702 -0.67265 -0.66622 -0.65590 -0.64852 -0.63914 -0.63498 -0.61259 -0.60148 -0.59258 -0.56586 -0.56535 -0.55760 -0.55557 -0.52987 -0.52502 -0.46214 -0.45454 -0.24850 -0.13295 -0.12705 -0.11409 -0.07055 -0.06765 -0.04238 -0.04185 -0.03846 -0.03590 -0.02670 -0.02576 -0.02032 -0.01148 -0.00510 -0.00039 0.00259 0.00565 0.00820 0.01532 0.02382 0.02407 0.03141 0.03478 0.04231 0.04339 0.04662 0.04829 0.06190 0.06640 0.06966 0.07170 0.07322 0.07826 0.08061 0.08744 0.08950 0.09909 0.10487 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4.29888 4.33887 4.35028 4.40848 4.43918 4.47721 4.53616 4.64706 4.83649 4.89516 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 26 C C C C C C H H H H C H C C C C H C H C H H H C C N 0.469652 -0.084660 0.060107 -0.332667 0.055820 -0.078961 0.232413 0.224018 0.224381 0.232405 0.239715 0.246624 0.663146 -0.428119 -0.078330 -0.327378 0.151928 -0.180881 0.171910 -0.141014 0.187449 0.191636 0.191333 -0.194806 -0.351110 -0.344612 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 13 14 15 16 18 20 24 25 26 C C C C C C C C C C C C C C C N 0.469652 0.147753 0.284125 -0.332667 0.280201 0.153444 0.239715 0.663146 -0.276192 0.093580 -0.139929 0.010755 0.050319 0.051818 -0.351110 -0.344612 1.00000 8.83757581e-01 7.11742788e-01 -1.65524979e-01 1.27276190e+02 1.78410633e+01 3.60218469e+02 -2.22297632e+00 -2.08335969e-01 1.16394574e+02 -6.9185 -4.9336 0.0003 0.0005 0.0007 1.8144 28.4662 34.3814 50.2616 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 70 71 72 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|A|A|A 28.3928 32.3403 50.2280 85.0690 113.2795 166.1529 187.2192 253.8929 279.4694 349.8643 393.1003 409.8057 419.4362 476.3790 479.9927 494.6029 555.8535 560.6593 627.3330 640.3780 652.7579 700.5628 712.8482 752.1909 768.1588 818.5022 850.2739 851.6092 863.6977 873.1437 886.8600 962.5207 1016.6189 1023.6137 1024.9845 1028.2062 1030.7108 1044.2548 1063.4475 1125.0367 1150.7317 1156.1032 1194.6068 1203.5605 1219.3940 1230.1436 1241.6708 1330.2411 1334.7514 1364.1589 1372.7962 1381.4115 1466.2694 1506.4548 1532.2149 1550.0833 1573.3284 1662.1746 1672.9406 1677.1717 1948.4496 2393.9350 3124.5788 3205.2430 3225.1128 3238.4336 3245.9487 3249.4704 3250.0082 3256.5793 3261.8929 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