Gaussian 09 GINC-KIMIK2088 EGARCIAP opt freq EM64L-G09RevD.01 5-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 17 17 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 94.0483 1 1 AuxInfo=1/0/N:1;3;13;15;2;7;10;4;5;6;8;9;11;12;14;16;17/rA:17nC0N0C0H0H0H0O0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3774,-.3896,.2532;.0824,.4498,-.4323;-1.5126,.1036,-1.0902;-1.5601,-.8423,-1.6396;-1.3547,.9414,-1.7824;-.6053,-1.1651,.9928;1.9227,.3446,1.2224;2.6431,.129,.594;2.1275,1.237,1.5232;3.9205,-.2724,-.5228;3.9211,-.787,-1.3366;4.7329,-.5243,-.0705;-2.696,.4368,-.1627;-3.0633,1.4402,-.1066;-3.2736,-.5365,.5827;-3.025,-1.5634,.4139;-3.9807,-.2771,1.3428; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16636.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 14 12 1 1 1 16 1 1 16 1 1 12 1 12 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 1 0 1 0 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 (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 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 15 15 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 17 1.1773 1.8266 1.0956 2.6018 2.4771 1.0949 1.0982 1.54 0.9799 0.9637 1.7436 0.9629 0.9634 1.07 1.3552 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 14 13 13 16 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 15 15 15 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 15 16 17 17 67.7897 123.9445 138.3465 97.5914 99.3635 125.4629 95.3366 110.4295 117.1188 108.9684 110.4222 124.4362 97.3031 109.0917 104.3356 131.6753 112.1698 104.8661 119.8865 120.2269 119.8865 120.2269 119.8865 119.8865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 2 7 2 7 1 8 1 8 6 10 6 10 3 4 3 4 -1 -1 -2 -2 191.7342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7677 179.0494 180.5873 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 4 4 5 5 1 1 2 2 9 9 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 13 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 15 15 15 15 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 14 15 14 15 11 12 11 12 11 12 16 17 16 17 116.124 -7.3665 -125.2293 -62.9254 173.5841 55.7213 121.9983 -1.4923 -119.3551 -69.703 55.4413 114.4162 -120.4395 116.241 -63.759 -140.3778 39.6222 -14.1701 165.8299 -8.56 -145.5104 -32.6156 -169.5661 -144.6017 78.4478 -10.2417 169.7583 169.7583 -10.2417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 84 102 0.10000e-02 0.10000e-05 F 17 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= 183 RedAO= T EigKep= 1.13D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Berny optimization. saddle point Step number 42 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03847 0.00028 0.00041 0.00152 0.00214 0.00297 0.00416 0.00502 0.00656 0.00961 0.01269 0.01372 0.01627 0.01922 0.01985 0.02039 0.02581 0.03278 0.03629 0.04387 0.04603 0.05066 0.06413 0.08422 0.09453 0.10612 0.11149 0.11314 0.13186 0.18392 0.20259 0.30678 0.31751 0.34056 0.34837 0.35595 0.40187 0.40385 0.40647 0.49658 0.55325 0.55435 0.55983 0.57834 1.09128 2.473126746e-08 -1.29123828e-08 Linear search 1 2 0.00025496 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.23633 3.39443 2.04222 4.92551 4.77072 2.06626 2.05790 2.77351 1.84970 1.81745 3.35491 1.81688 1.81699 2.05139 2.53017 2.05531 2.05012 1.51929 2.09169 2.79047 1.40100 1.64035 1.93936 1.82386 1.92508 2.06589 2.02399 2.11909 2.27471 1.99282 2.10820 1.84928 2.17063 2.14446 1.86099 2.04502 2.11564 2.12076 2.13299 2.10890 2.04079 3.61098 3.07855 3.14689 3.16759 2.21418 0.23219 -1.96308 -0.93271 -2.91470 1.17322 2.22291 0.24092 -1.95435 -1.43176 1.36487 1.72218 -1.76438 1.58305 -1.62148 -2.90628 0.17238 -0.55800 2.52065 1.64773 -2.00965 1.14593 -2.51145 -1.23290 1.39290 0.06404 -3.04221 3.13995 0.03370 0.00000 0.00000 0.00000 0.00001 -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 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00004 0.00049 -0.00001 -0.00003 0.00075 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00013 0.00020 -0.00006 -0.00018 -0.00008 0.00003 0.00006 0.00004 0.00005 -0.00010 0.00012 0.00001 -0.00001 -0.00006 0.00016 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00029 0.00015 -0.00009 0.00005 0.00016 0.00019 0.00015 0.00025 0.00028 0.00024 -0.00035 -0.00031 -0.00035 0.00034 0.00020 -0.00018 -0.00032 0.00006 -0.00001 -0.00011 -0.00019 0.00011 0.00003 0.00009 0.00035 0.00009 0.00035 0.00014 0.00040 0.00004 0.00005 -0.00004 -0.00002 -0.00004 0.00049 -0.00001 -0.00003 0.00075 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00013 0.00020 -0.00007 -0.00018 -0.00008 0.00003 0.00006 0.00004 0.00005 -0.00010 0.00012 0.00001 -0.00001 -0.00006 0.00016 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00029 0.00015 -0.00009 0.00005 0.00016 0.00019 0.00015 0.00025 0.00028 0.00024 -0.00035 -0.00031 -0.00035 0.00034 0.00020 -0.00018 -0.00032 0.00006 -0.00001 -0.00011 -0.00019 0.00011 0.00003 0.00009 0.00035 0.00009 0.00035 0.00014 0.00040 0.00004 0.00005 -0.00004 -0.00002 2.23629 3.39492 2.04221 4.92548 4.77147 2.06625 2.05789 2.77344 1.84969 1.81745 3.35503 1.81688 1.81699 2.05139 2.53018 2.05531 2.05012 1.51914 2.09156 2.79067 1.40093 1.64017 1.93928 1.82389 1.92514 2.06594 2.02404 2.11900 2.27483 1.99283 2.10819 1.84922 2.17079 2.14443 1.86099 2.04503 2.11563 2.12075 2.13299 2.10890 2.04079 3.61070 3.07869 3.14680 3.16763 2.21434 0.23238 -1.96293 -0.93246 -2.91442 1.17346 2.22256 0.24061 -1.95470 -1.43142 1.36507 1.72200 -1.76470 1.58311 -1.62149 -2.90639 0.17219 -0.55790 2.52069 1.64782 -2.00930 1.14602 -2.51110 -1.23276 1.39330 0.06408 -3.04216 3.13991 0.03368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000816 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 5.909507e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 15 15 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 17 1.1834 1.7963 1.0807 2.6065 2.5246 1.0934 1.089 1.4677 0.9788 0.9618 1.7753 0.9615 0.9615 1.0855 1.3389 1.0876 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 14 13 13 16 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 15 15 15 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 15 16 17 17 87.0491 119.845 159.8822 80.2711 93.985 111.1172 104.4993 110.2991 118.367 115.9659 121.4152 130.3312 114.1802 120.7907 105.9559 124.3681 122.8683 106.6268 117.171 121.2171 121.5107 122.2111 120.8309 116.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 7 2 1 8 1 6 10 6 3 4 3 -1 -1 -2 206.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3877 180.3033 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 4 4 5 5 1 1 2 2 9 9 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 15 15 15 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 14 15 14 15 11 12 11 12 11 12 16 17 16 126.8631 13.3035 -112.4763 -53.4402 -166.9998 67.2204 127.3633 13.8038 -111.976 -82.0336 78.2014 98.6736 -101.0915 90.7022 -92.9038 -166.5175 9.8764 -31.9712 144.4227 94.4079 -115.1446 65.657 -143.8955 -70.6402 79.8074 3.6692 -174.3057 179.906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0066125586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:1;3;13;15;2;7;10;4;5;6;8;9;11;12;14;16;17/rA:17nC0N0C0H0H0H0O0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3774,-.3896,.2532;.0824,.4498,-.4323;-1.5126,.1036,-1.0902;-1.5601,-.8423,-1.6396;-1.3547,.9414,-1.7824;-.6053,-1.1651,.9928;1.9227,.3446,1.2224;2.6431,.1291,.594;2.1275,1.237,1.5232;3.9205,-.2724,-.5228;3.9211,-.787,-1.3366;4.7329,-.5243,-.0705;-2.696,.4368,-.1627;-3.0633,1.4402,-.1066;-3.2736,-.5365,.5827;-3.025,-1.5634,.4139;-3.9807,-.2771,1.3428; 0.000000 1.177302 0.000000 1.826631 1.759778 0.000000 2.277294 2.413431 1.094863 0.000000 2.621100 2.032143 1.098169 1.801129 0.000000 1.095586 2.260937 2.602273 2.818775 3.563798 0.000000 2.601766 2.477055 4.148210 4.661479 4.486209 2.953409 0.000000 3.083616 2.777259 4.484086 4.857866 4.721154 3.519317 0.979926 0.000000 3.245538 2.937007 4.622208 5.284364 4.810369 3.676858 0.963677 1.535110 0.000000 4.368966 3.906455 5.475577 5.622134 5.557656 4.855535 2.723492 1.743601 3.111070 0.000000 4.600319 4.133147 5.511746 5.489823 5.569588 5.104657 3.438442 2.489980 3.935973 0.962907 0.000000 5.122366 4.765171 6.359314 6.493453 6.491379 5.480651 3.213075 2.288206 3.525595 0.963357 1.526836 0.000000 2.496285 2.791471 1.540000 2.259975 2.162637 2.876130 4.822752 5.401158 5.171872 6.664071 6.830918 7.491354 0.000000 3.269809 3.314026 2.271265 3.133596 2.444667 3.746746 5.275122 5.896853 5.444470 7.202761 7.433423 8.040021 1.070000 0.000000 2.918548 3.642256 2.511867 2.822849 3.385273 2.771869 5.309149 5.953993 5.762081 7.283306 7.450545 8.033129 1.355200 2.103938 0.000000 2.900531 3.798037 2.707109 2.623519 3.726599 2.519689 5.364134 5.918087 5.968326 7.126244 7.205236 7.842159 2.107479 3.048587 1.070000 0.000000 3.766090 4.493154 3.486498 3.882437 4.259938 3.507783 5.937288 6.678330 6.295673 8.118432 8.359304 8.830952 2.103938 2.427184 1.070000 1.852234 0.000000 5.7845183 0.7625893 0.7191269 -10.49938 -10.48404 -1.31608 -1.25981 -1.22625 -1.08201 -0.98235 -0.91956 -0.84781 -0.77491 -0.76231 -0.75716 -0.73851 -0.73756 -0.70710 -0.67109 -0.64696 -0.63731 -0.62481 -0.58688 -0.54441 -0.53289 -0.51276 -0.16191 -0.15273 -0.14855 -0.07457 -0.05998 -0.04999 -0.03929 -0.02396 -0.01248 -0.00519 0.00132 0.00587 0.01072 0.03084 0.03985 0.04427 0.04669 0.05649 0.07022 0.07140 0.08386 0.10390 0.10587 0.11794 0.12404 0.12581 0.12885 0.13405 0.16139 0.16231 0.17181 0.18951 0.19766 0.20946 0.21213 0.22407 0.23192 0.24678 0.25654 0.27483 0.28367 0.29961 0.31402 0.38883 0.41546 0.48807 0.52417 0.54322 0.56020 0.59370 0.63328 0.66767 0.67050 0.69691 0.71819 0.77147 0.81975 0.83839 0.85407 0.87227 0.89221 0.91675 0.92744 0.93093 0.95161 0.97113 0.98898 0.99694 1.00985 1.03178 1.05478 1.09016 1.10017 1.10643 1.11872 1.13099 1.15822 1.19519 1.21082 1.23994 1.24282 1.28646 1.31478 1.36117 1.38454 1.39887 1.46011 1.46659 1.48604 1.49852 1.52285 1.54566 1.55782 1.58622 1.59914 1.68720 1.71777 1.75144 1.79188 1.82065 1.89499 1.93048 1.94309 1.97812 1.99471 2.03048 2.05124 2.10122 2.16145 2.18853 2.20305 2.23894 2.26731 2.29635 2.33016 2.34582 2.36888 2.40116 2.42306 2.44237 2.46136 2.48251 2.49691 2.55149 2.56295 2.58438 2.62203 2.62617 2.64661 2.66692 2.68826 2.71979 2.77163 2.79640 2.83294 2.93316 2.98843 3.02596 3.17763 3.26478 3.30003 3.35011 3.40640 3.41420 3.47591 3.49336 3.59676 3.64901 4.05797 4.11846 4.26243 4.28626 4.35689 4.51027 4.56690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C H H H O H H O H H C H C H H 0.191781 -0.051780 -0.376137 0.272911 0.283220 0.346410 -0.814413 0.454452 0.392325 -0.776684 0.392895 0.399386 -0.028262 0.221998 -0.300581 0.173115 0.219364 1.00000 -1.8425 -2.1993 -1.4369 3.2088 -1.9461 -33.5892 -34.9188 -3.4532 -3.4744 1.7480 21.5386 -10.1045 -11.4341 -3.4532 -3.4744 1.7480 112.9113 0.1079 -10.0621 6.8208 -24.2648 2.7150 6.3955 0.2344 2.8755 17.0368 -808.0439 -88.8865 -181.3592 -142.0086 -92.5387 0.5861 5.9871 -16.8981 10.4217 -229.5929 -241.9595 -34.7226 37.3987 5.2379 -2.0843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:1;3;13;15;2;7;10;4;5;6;8;9;11;12;14;16;17/rA:17nC0N0C0H0H0H0O0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3276,-.1344,.0054;.0727,.8008,-.5994;-1.8206,-.02,-.9867;-1.7804,-1.0653,-1.3052;-1.675,.6408,-1.8399;-.2401,-.9042,.7589;2.0455,.4211,.9294;2.8554,.1177,.4709;2.3299,1.1032,1.5448;4.2584,-.5166,-.413;4.7524,-.0226,-1.0735;4.8688,-1.1554,-.0338;-2.8643,.3793,-.0353;-3.0338,1.4434,.0968;-3.6232,-.5325,.5854;-3.4645,-1.6012,.4601;-4.4521,-.2295,1.2164; 0.000000 1.183413 0.000000 1.796257 2.099558 0.000000 2.166813 2.722889 1.093415 0.000000 2.412867 2.149182 1.088993 1.790987 0.000000 1.080698 2.202164 2.515264 2.580456 3.346583 0.000000 2.606468 2.524556 4.337358 4.673334 4.643240 2.647562 0.000000 3.226667 3.058729 4.899835 5.103366 5.112563 3.272508 0.978820 0.000000 3.311109 3.127963 4.989683 5.451556 5.264015 3.354470 0.961752 1.549394 0.000000 4.620801 4.392087 6.126113 6.128903 6.211333 4.664731 2.752746 1.775342 3.189894 0.000000 5.194437 4.775192 6.573516 6.619479 6.506810 5.390697 3.396337 2.450174 3.740457 0.961452 0.000000 5.295845 5.210519 6.851617 6.770220 7.022089 5.176116 3.373962 2.434987 3.746867 0.961510 1.542053 0.000000 2.588574 3.020192 1.467676 2.207837 2.177051 3.027303 5.003892 5.748032 5.477308 7.188734 7.697610 7.883924 0.000000 3.133888 3.247676 2.188052 3.135319 2.498308 3.708626 5.247614 6.048112 5.566099 7.568123 8.008897 8.319917 1.085547 0.000000 3.369901 4.103749 2.446155 2.693408 3.324830 3.407867 5.758669 6.512157 6.247865 7.944572 8.553494 8.537289 1.338906 2.119054 0.000000 3.492673 4.404931 2.701055 2.497979 3.676799 3.312376 5.888156 6.549496 6.485821 7.847388 8.506531 8.359815 2.127922 3.096276 1.087624 0.000000 4.299698 4.983166 3.438372 3.767638 4.220289 4.290152 6.536448 7.353639 6.919553 8.866203 9.487294 9.449823 2.111519 2.462488 1.084878 1.851658 0.000000 6.3819612 0.6374494 0.6236901 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= 182 182 182 182 182 MxSgAt= 17 MxSgA2= 17. 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= 183 RedAO= T EigKep= 9.85D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 182 182 182 182 182 MxSgAt= 17 MxSgA2= 17. 1 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789659 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=286588003. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 8.04D-15 1.85D-09 XBig12= 7.97D-02 6.61D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.04D-15 1.85D-09 XBig12= 1.28D-02 3.14D-02. 48 vectors produced by pass 2 Test12= 8.04D-15 1.85D-09 XBig12= 4.96D-04 3.17D-03. 48 vectors produced by pass 3 Test12= 8.04D-15 1.85D-09 XBig12= 6.68D-06 4.95D-04. 48 vectors produced by pass 4 Test12= 8.04D-15 1.85D-09 XBig12= 4.78D-08 3.34D-05. 48 vectors produced by pass 5 Test12= 8.04D-15 1.85D-09 XBig12= 3.06D-10 3.10D-06. 42 vectors produced by pass 6 Test12= 8.04D-15 1.85D-09 XBig12= 1.61D-12 1.85D-07. 8 vectors produced by pass 7 Test12= 8.04D-15 1.85D-09 XBig12= 1.17D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 338 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 75.627 8.992 66.246 -4.152 -10.245 65.789 -7.24901056e-01 -8.65272911e-01 -5.65335735e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 6 1 1 1 8 1 1 8 1 1 6 1 6 1 1 0.005885530 -0.008225366 0.008296670 0.008626839 0.004742068 -0.001955891 -0.040051376 0.012667322 0.000465435 0.002836546 0.001979477 0.002747615 0.002828466 -0.007411073 0.000358887 0.004354085 0.008237897 -0.007521272 0.005388657 0.003058487 0.000352447 -0.002184182 -0.001939673 0.002039043 -0.001622011 -0.002458638 0.002516265 0.004613048 -0.004627915 -0.001289498 -0.001709086 0.002239906 0.000105647 0.000047686 0.001714553 0.000509775 0.002359589 -0.038322032 0.005497181 0.004931756 0.013087721 0.001318719 0.013340935 0.030161566 -0.021112158 0.003489314 -0.013686535 0.005012026 -0.013135796 -0.001217764 0.002659110 0.040051376 0.010869275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -363.166636351049 -363.166651784372 -0.000015433322 -363.166652952840 -0.000001168468 -363.166653070878 -0.000000118038 -363.166653131754 -0.000000060876 -363.166653134508 -0.000000002754 -363.166653135197 -0.000000000689 -363.166653135281 -0.000000000084 -363.166653135293 -0.000000000012 -363.166653135298 -0.000000000005 -363.166653135 10 3.598478752424e+02 -1.382694924849e+03 3.874989471175e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=286704005. IVT= 121613 IEndB= 121613 NGot= 2952790016 MDV= 2669200672 LenX= 2669200672 LenY= 2669166742 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT6828.200S Thu Dec 5 18:16:53 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 15 C N C O O C C 0.538191 -0.051780 0.179994 0.032364 0.015597 0.193736 0.091897 1.00000 -10.49452 -10.49186 -1.27353 -1.25467 -1.23129 -1.09490 -0.98301 -0.89348 -0.84638 -0.76032 -0.75848 -0.74776 -0.73415 -0.72885 -0.68946 -0.66369 -0.65674 -0.63100 -0.62310 -0.59113 -0.54056 -0.53765 -0.52009 -0.22799 -0.13373 -0.10681 -0.06250 -0.05414 -0.03811 -0.03469 -0.01687 -0.00919 0.00118 0.00224 0.00985 0.01027 0.03287 0.04174 0.04738 0.04968 0.06512 0.07117 0.07758 0.10055 0.10522 0.11129 0.11828 0.12669 0.12928 0.14014 0.15033 0.15765 0.16833 0.17325 0.18795 0.20067 0.20761 0.21575 0.22470 0.23197 0.24663 0.25365 0.26439 0.29055 0.29544 0.31273 0.34520 0.38818 0.50262 0.52753 0.56441 0.58874 0.59494 0.64159 0.65407 0.68637 0.72143 0.74829 0.77938 0.80909 0.84161 0.85629 0.86227 0.90363 0.91992 0.92341 0.94928 0.95589 0.96879 0.97697 0.98573 1.00148 1.02185 1.05952 1.06629 1.10106 1.10427 1.12166 1.13050 1.16172 1.17218 1.19396 1.22336 1.24117 1.28762 1.31603 1.33954 1.37516 1.39131 1.42865 1.45941 1.48821 1.49964 1.51366 1.54917 1.57892 1.60430 1.64160 1.72720 1.74210 1.75886 1.81424 1.82837 1.83373 1.90430 1.92042 1.96695 2.00770 2.08815 2.11870 2.14160 2.16886 2.19486 2.19799 2.20167 2.23876 2.24448 2.31765 2.33836 2.35187 2.39103 2.43478 2.47136 2.48696 2.49389 2.49885 2.55745 2.57110 2.59305 2.61794 2.62455 2.64121 2.66020 2.66334 2.68423 2.71295 2.80289 2.83787 2.94982 2.98655 3.01635 3.19417 3.23605 3.30559 3.33230 3.39703 3.40561 3.48267 3.50202 3.62310 3.62792 3.98799 4.11019 4.25000 4.30401 4.35743 4.48006 4.54098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C H H H O H H O H H C H C H H 0.002802 0.072421 -0.379394 0.261235 0.278349 0.327084 -0.804780 0.456289 0.388433 -0.782915 0.398155 0.399618 0.072682 0.219075 -0.318649 0.187887 0.221706 1.00000 -5.45326672e-01 -5.97458426e-01 -1.84578812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3861 -1.5186 -0.4692 2.1089 13.8545 -35.2773 -35.3288 0.5262 -2.1256 0.2683 32.7717 -16.3601 -16.4116 0.5262 -2.1256 0.2683 144.7376 -7.3697 3.1142 10.3257 -21.6854 1.3323 12.1755 3.5619 6.9083 2.7245 -619.3309 -106.9209 -144.2937 -87.8989 -176.9680 1.3103 5.3046 12.9535 6.1601 -254.2621 -270.5205 -39.4758 -11.5598 14.6116 16.5875 0 -363.1666531 3.166E-9 7.864E-6 24.3649821,-12.163351,-12.2016311,0.3912241,-1.5803283,0.1994922 C01 [X(C4H10N1O2)] -0.5216655 -0.6413226 -0.1064776 -0.000018713 0.000010026 -0.000019404 0.000025605 0.000001824 0.000020204 -0.000003285 -0.000013785 0.000007070 0.000000709 0.000007092 -0.000006975 0.000007449 0.000012905 0.000007235 -0.000003089 -0.000004757 -0.000009400 -0.000005999 -0.000004714 0.000003607 -0.000001105 -0.000000511 0.000005293 0.000003779 -0.000007804 0.000003864 -0.000000012 0.000003204 0.000003245 0.000002636 0.000002845 0.000004960 -0.000001338 -0.000002261 -0.000001072 0.000000749 0.000004739 -0.000000250 -0.000002451 -0.000000039 0.000002056 -0.000002296 -0.000003278 -0.000003479 -0.000001731 -0.000000799 -0.000011897 -0.000000910 -0.000004686 -0.000005056 94.0483 AuxInfo=1/0/N:1;3;13;15;2;7;10;4;5;6;8;9;11;12;14;16;17/rA:17nC0N0C0H0H0H0O0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3276,-.1344,.0054;.0727,.8008,-.5994;-1.8206,-.02,-.9867;-1.7804,-1.0653,-1.3052;-1.675,.6408,-1.8399;-.2401,-.9042,.7589;2.0455,.4211,.9294;2.8554,.1177,.4709;2.3299,1.1032,1.5448;4.2584,-.5166,-.413;4.7524,-.0226,-1.0735;4.8688,-1.1554,-.0338;-2.8643,.3793,-.0353;-3.0338,1.4434,.0968;-3.6232,-.5325,.5854;-3.4645,-1.6012,.4601;-4.4521,-.2295,1.2164; Gaussian 09 GINC-KIMIK2088 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 94.0483 AuxInfo=1/0/N:1;3;13;15;2;7;10;4;5;6;8;9;11;12;14;16;17/rA:17nC0N0C0H0H0H0O0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3276,-.1344,.0054;.0727,.8008,-.5994;-1.8206,-.02,-.9867;-1.7804,-1.0653,-1.3052;-1.675,.6408,-1.8399;-.2401,-.9042,.7589;2.0455,.4211,.9294;2.8554,.1177,.4709;2.3299,1.1032,1.5448;4.2584,-.5166,-.413;4.7524,-.0226,-1.0735;4.8688,-1.1554,-.0338;-2.8643,.3793,-.0353;-3.0338,1.4434,.0968;-3.6232,-.5325,.5854;-3.4645,-1.6012,.4601;-4.4521,-.2295,1.2164; 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 12 14 12 1 1 1 16 1 1 16 1 1 12 1 12 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 1 0 1 0 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16637.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 15 15 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 17 1.1834 1.7963 1.0807 2.6065 2.5246 1.0934 1.089 1.4677 0.9788 0.9618 1.7753 0.9615 0.9615 1.0855 1.3389 1.0876 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 14 13 13 16 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 15 15 15 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 15 16 17 17 87.0491 119.845 159.8822 80.2711 93.985 111.1172 104.4993 110.2991 118.367 115.9659 121.4152 130.3312 114.1802 120.7907 105.9559 124.3681 122.8683 106.6268 117.171 121.2171 121.5107 122.2111 120.8309 116.9288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 2 7 2 7 1 8 1 8 6 10 6 10 3 4 3 4 -1 -1 -2 -2 206.8941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3877 180.3033 181.4894 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 4 4 5 5 1 1 2 2 9 9 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 13 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 15 15 15 15 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 14 15 14 15 11 12 11 12 11 12 16 17 16 17 126.8631 13.3035 -112.4763 -53.4402 -166.9998 67.2204 127.3633 13.8038 -111.976 -82.0336 78.2014 98.6736 -101.0915 90.7022 -92.9038 -166.5175 9.8764 -31.9712 144.4227 94.4079 -115.1446 65.657 -143.8955 -70.6402 79.8074 3.6692 -174.3057 179.906 1.9311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01672 0.00031 0.00042 0.00145 0.00175 0.00267 0.00411 0.00466 0.00551 0.00898 0.00964 0.01254 0.01294 0.01822 0.01874 0.01940 0.02291 0.02578 0.02945 0.04741 0.04832 0.05098 0.05534 0.07932 0.08729 0.10157 0.10909 0.11775 0.12690 0.13501 0.16146 0.18028 0.34884 0.35265 0.36275 0.36549 0.37011 0.37285 0.38402 0.49892 0.55708 0.55998 0.56695 0.63163 1.03768 R5 R2 A25 A1 R4 1 -0.71750 -0.36930 0.31273 0.29433 0.25183 A3 A4 A5 D17 D16 Angle between quadratic step and forces= 95.39 degrees. 1 2 0.00049464 0.00000017 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.23633 3.39443 2.04222 4.92551 4.77072 2.06626 2.05790 2.77351 1.84970 1.81745 3.35491 1.81688 1.81699 2.05139 2.53017 2.05531 2.05012 1.51929 2.09169 2.79047 1.40100 1.64035 1.93936 1.82386 1.92508 2.06589 2.02399 2.11909 2.27471 1.99282 2.10820 1.84928 2.17063 2.14446 1.86099 2.04502 2.11564 2.12076 2.13299 2.10890 2.04079 3.61098 3.07855 3.14689 3.16759 2.21418 0.23219 -1.96308 -0.93271 -2.91470 1.17322 2.22291 0.24092 -1.95435 -1.43176 1.36487 1.72218 -1.76438 1.58305 -1.62148 -2.90628 0.17238 -0.55800 2.52065 1.64773 -2.00965 1.14593 -2.51145 -1.23290 1.39290 0.06404 -3.04221 3.13995 0.03370 0.00000 0.00000 0.00000 0.00001 -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 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00007 0.00079 -0.00002 0.00013 0.00129 -0.00001 -0.00002 -0.00012 -0.00002 -0.00001 0.00021 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00010 -0.00028 0.00043 -0.00015 -0.00026 -0.00022 0.00004 0.00015 0.00009 0.00008 -0.00023 0.00033 -0.00005 0.00022 -0.00008 0.00010 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00039 0.00008 -0.00007 0.00003 0.00027 0.00029 0.00029 0.00034 0.00035 0.00035 -0.00016 -0.00015 -0.00015 0.00016 0.00023 -0.00029 -0.00021 0.00018 0.00008 -0.00008 -0.00018 0.00038 0.00027 0.00091 0.00100 0.00096 0.00105 0.00075 0.00084 0.00004 0.00007 -0.00007 -0.00004 -0.00007 0.00079 -0.00002 0.00013 0.00129 -0.00001 -0.00002 -0.00012 -0.00002 -0.00001 0.00021 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00010 -0.00028 0.00043 -0.00015 -0.00026 -0.00022 0.00004 0.00015 0.00009 0.00008 -0.00023 0.00033 -0.00005 0.00022 -0.00008 0.00010 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00039 0.00008 -0.00007 0.00003 0.00027 0.00029 0.00029 0.00034 0.00035 0.00035 -0.00016 -0.00015 -0.00015 0.00016 0.00023 -0.00029 -0.00021 0.00018 0.00008 -0.00008 -0.00018 0.00038 0.00027 0.00091 0.00100 0.00096 0.00105 0.00075 0.00084 0.00004 0.00007 -0.00007 -0.00004 2.23626 3.39523 2.04221 4.92565 4.77201 2.06624 2.05788 2.77339 1.84968 1.81744 3.35512 1.81688 1.81699 2.05138 2.53020 2.05531 2.05012 1.51919 2.09141 2.79090 1.40085 1.64008 1.93914 1.82390 1.92523 2.06598 2.02407 2.11887 2.27504 1.99278 2.10842 1.84920 2.17074 2.14442 1.86098 2.04504 2.11563 2.12075 2.13299 2.10890 2.04079 3.61060 3.07862 3.14682 3.16761 2.21445 0.23248 -1.96279 -0.93237 -2.91434 1.17357 2.22274 0.24077 -1.95450 -1.43160 1.36510 1.72189 -1.76459 1.58323 -1.62140 -2.90636 0.17219 -0.55763 2.52093 1.64864 -2.00865 1.14689 -2.51040 -1.23216 1.39374 0.06408 -3.04214 3.13989 0.03367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001704 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 5.789007e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 15 15 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 17 1.1834 1.7963 1.0807 2.6065 2.5246 1.0934 1.089 1.4677 0.9788 0.9618 1.7753 0.9615 0.9615 1.0855 1.3389 1.0876 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 14 13 13 16 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 15 15 15 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 15 16 17 17 87.0491 119.845 159.8822 80.2711 93.985 111.1172 104.4993 110.2991 118.367 115.9659 121.4152 130.3312 114.1802 120.7907 105.9559 124.3681 122.8683 106.6268 117.171 121.2171 121.5107 122.2111 120.8309 116.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 7 2 1 8 1 6 10 6 3 4 3 -1 -1 -2 206.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3877 180.3033 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 4 4 5 5 1 1 2 2 9 9 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 15 15 15 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 14 15 14 15 11 12 11 12 11 12 16 17 16 126.8631 13.3035 -112.4763 -53.4402 -166.9998 67.2204 127.3633 13.8038 -111.976 -82.0336 78.2014 98.6736 -101.0915 90.7022 -92.9038 -166.5175 9.8764 -31.9712 144.4227 94.4079 -115.1446 65.657 -143.8955 -70.6402 79.8074 3.6692 -174.3057 179.906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0061362503 0.000000 1.183413 0.000000 1.796257 2.099558 0.000000 2.166813 2.722889 1.093415 0.000000 2.412867 2.149182 1.088993 1.790987 0.000000 1.080698 2.202164 2.515264 2.580456 3.346583 0.000000 2.606468 2.524556 4.337358 4.673334 4.643240 2.647562 0.000000 3.226667 3.058729 4.899835 5.103366 5.112563 3.272508 0.978820 0.000000 3.311109 3.127963 4.989683 5.451556 5.264015 3.354470 0.961752 1.549394 0.000000 4.620801 4.392087 6.126113 6.128903 6.211333 4.664731 2.752746 1.775342 3.189894 0.000000 5.194437 4.775192 6.573516 6.619479 6.506810 5.390697 3.396337 2.450174 3.740457 0.961452 0.000000 5.295845 5.210519 6.851617 6.770220 7.022089 5.176116 3.373962 2.434987 3.746867 0.961510 1.542053 0.000000 2.588574 3.020192 1.467676 2.207837 2.177051 3.027303 5.003892 5.748032 5.477308 7.188734 7.697610 7.883924 0.000000 3.133888 3.247676 2.188052 3.135319 2.498308 3.708626 5.247614 6.048112 5.566099 7.568123 8.008897 8.319917 1.085547 0.000000 3.369901 4.103749 2.446155 2.693408 3.324830 3.407867 5.758669 6.512157 6.247865 7.944572 8.553494 8.537289 1.338906 2.119054 0.000000 3.492673 4.404931 2.701055 2.497979 3.676799 3.312376 5.888156 6.549496 6.485821 7.847388 8.506531 8.359815 2.127922 3.096276 1.087624 0.000000 4.299698 4.983166 3.438372 3.767638 4.220289 4.290152 6.536448 7.353639 6.919553 8.866203 9.487294 9.449823 2.111519 2.462488 1.084878 1.851658 0.000000 6.3819612 0.6374494 0.6236901 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= 183 RedAO= T EigKep= 9.85D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 182 182 182 182 182 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -363.166653135300 -363.166653135 1 3.598478755433e+02 -1.382694924407e+03 3.874989463752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=286704005. IVT= 121613 IEndB= 121613 NGot= 2952790016 MDV= 2669200672 LenX= 2669200672 LenY= 2669166742 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2952789659 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=286588003. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.04D-15 1.85D-09 XBig12= 5.55D+01 5.14D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.04D-15 1.85D-09 XBig12= 6.64D+00 6.90D-01. 51 vectors produced by pass 2 Test12= 8.04D-15 1.85D-09 XBig12= 1.81D-01 6.38D-02. 51 vectors produced by pass 3 Test12= 8.04D-15 1.85D-09 XBig12= 2.08D-03 7.57D-03. 51 vectors produced by pass 4 Test12= 8.04D-15 1.85D-09 XBig12= 1.42D-05 4.82D-04. 51 vectors produced by pass 5 Test12= 8.04D-15 1.85D-09 XBig12= 7.31D-08 2.81D-05. 40 vectors produced by pass 6 Test12= 8.04D-15 1.85D-09 XBig12= 3.47D-10 2.84D-06. 6 vectors produced by pass 7 Test12= 8.04D-15 1.85D-09 XBig12= 1.46D-12 2.03D-07. 3 vectors produced by pass 8 Test12= 8.04D-15 1.85D-09 XBig12= 7.93D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.446 12.221 57.977 -5.063 -4.754 56.655 99.326 17.569 69.520 -8.517 -9.773 61.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.200S Thu Dec 5 18:18:29 2024 -10.49452 -10.49186 -1.27353 -1.25467 -1.23129 -1.09490 -0.98301 -0.89348 -0.84638 -0.76032 -0.75848 -0.74776 -0.73415 -0.72885 -0.68946 -0.66369 -0.65674 -0.63100 -0.62310 -0.59113 -0.54056 -0.53765 -0.52009 -0.22799 -0.13373 -0.10681 -0.06250 -0.05414 -0.03811 -0.03469 -0.01687 -0.00919 0.00118 0.00224 0.00985 0.01027 0.03287 0.04174 0.04738 0.04968 0.06512 0.07117 0.07758 0.10055 0.10522 0.11129 0.11828 0.12669 0.12928 0.14014 0.15033 0.15765 0.16833 0.17325 0.18795 0.20067 0.20761 0.21575 0.22470 0.23197 0.24663 0.25365 0.26439 0.29055 0.29544 0.31273 0.34520 0.38818 0.50262 0.52753 0.56441 0.58874 0.59494 0.64159 0.65407 0.68637 0.72143 0.74829 0.77938 0.80909 0.84161 0.85629 0.86227 0.90363 0.91992 0.92341 0.94928 0.95589 0.96879 0.97697 0.98573 1.00148 1.02185 1.05952 1.06629 1.10106 1.10427 1.12166 1.13050 1.16172 1.17218 1.19396 1.22336 1.24117 1.28762 1.31603 1.33954 1.37516 1.39131 1.42865 1.45941 1.48821 1.49964 1.51366 1.54917 1.57892 1.60430 1.64160 1.72720 1.74210 1.75886 1.81424 1.82837 1.83373 1.90430 1.92042 1.96695 2.00770 2.08815 2.11870 2.14160 2.16886 2.19486 2.19799 2.20167 2.23876 2.24448 2.31765 2.33836 2.35187 2.39103 2.43478 2.47136 2.48696 2.49389 2.49885 2.55745 2.57110 2.59305 2.61794 2.62455 2.64121 2.66020 2.66334 2.68423 2.71295 2.80289 2.83787 2.94982 2.98655 3.01635 3.19417 3.23605 3.30559 3.33230 3.39703 3.40561 3.48267 3.50202 3.62310 3.62792 3.98799 4.11019 4.25000 4.30401 4.35743 4.48006 4.54098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C H H H O H H O H H C H C H H 0.002802 0.072421 -0.379394 0.261235 0.278349 0.327084 -0.804779 0.456289 0.388433 -0.782915 0.398155 0.399618 0.072682 0.219075 -0.318649 0.187887 0.221706 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 15 C N C O O C C 0.329886 0.072421 0.160191 0.039943 0.014858 0.291757 0.090944 1.00000 -5.45326534e-01 -5.97458475e-01 -1.84578576e-01 1.11446477e+02 1.22210522e+01 5.79766056e+01 -5.06261316e+00 -4.75449161e+00 5.66546344e+01 -279.1048 -19.8059 -9.5646 -0.0009 0.0004 0.0005 8.1605 23.0722 25.7294 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 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 -279.1038 21.9460 25.5409 57.3490 99.6620 120.6499 137.4353 161.1613 189.1881 238.6413 258.6674 284.2226 307.3992 330.4216 352.0621 427.6892 465.3827 662.8666 795.5938 812.0822 843.0054 922.2640 981.3547 1028.6403 1055.4682 1119.7097 1199.9236 1232.8510 1343.6757 1448.9226 1485.7364 1641.2456 1674.0751 1705.7883 2070.3265 3131.0403 3182.2196 3219.7647 3239.4470 3287.3657 3350.1371 3607.6100 3893.9787 3950.6681 4008.0065 6.3898 3.9445 5.1558 4.8913 2.7667 1.0892 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