Gaussian 09 GINC-KIMIK2167 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 31 31 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p)nosymm scf=(xqc,maxcyc=1024) 198.11130000000003 1 1 AuxInfo=1/0/N:1;6;12;13;14;15;17;19;23;28;2;3;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5151,.1658,.1232;2.3178,-.7875,-.19;1.5908,-2.0468,-.4591;2.2437,-2.8178,-.14;.7098,-2.0477,-.022;2.2149,1.4565,.4492;1.965,1.7377,1.4785;3.2968,1.319,.3899;3.1469,-3.7938,.3061;3.9707,-3.4963,.7102;3.3382,-4.5737,-.2277;.0408,.0766,.18;-.647,.5108,1.3304;-.7022,-.3557,-.9286;-2.0239,.4757,1.3778;-.097,.8635,2.1974;-2.0921,-.3741,-.8962;-.1963,-.6417,-1.8468;-2.7635,.036,.2638;-2.563,.7923,2.2633;-2.6363,-.6924,-1.7764;-4.0899,.0533,.4085;-4.9197,-.3516,-.676;-4.7269,-1.3951,-.946;-5.9408,-.2519,-.314;-4.7726,.2992,-1.5439;1.8082,2.5131,-.4243;2.7901,3.5521,-.5298;3.7215,3.1591,-.9519;2.3624,4.2915,-1.2034;2.9768,4.0065,.4494; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11482.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=( 1/8=9,10=4,14=-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=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 1/8=9,10=4,14=-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 1/8=9,14=-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 calcfc 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 12 14 16 1 1 12 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 6 12 3 4 5 9 7 8 27 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.285 1.504 1.478 1.4788 1.0594 0.9834 1.4026 1.0959 1.0922 1.43 0.9647 0.9642 1.4089 1.4028 1.3782 1.0855 1.3904 1.0867 1.4075 1.084 1.4016 1.0827 1.3344 1.4243 1.0949 1.088 1.0947 1.4334 1.0955 1.0878 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 19 22 22 22 24 24 25 6 27 27 27 29 29 30 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 6 12 12 3 4 5 5 7 8 27 8 27 27 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 113.5049 125.9886 120.5065 111.6554 105.185 111.1188 114.6802 108.523 109.9455 111.6761 108.0128 108.6176 109.972 117.9462 120.9688 108.1665 119.9782 121.1036 118.7923 120.5251 120.3276 119.1408 121.0096 120.144 118.7923 120.3799 121.1646 118.453 119.6171 119.1707 121.2058 119.6516 115.6224 124.7251 119.5291 110.865 105.5104 110.875 109.5465 110.3305 109.5963 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 3 3 4 4 9 9 8 8 -1 -2 177.4018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8145 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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 27 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 28 3 3 7 8 27 7 8 27 13 14 13 14 4 5 10 11 10 11 28 28 28 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 31 178.1293 -1.8235 -120.0243 -2.0862 120.2742 59.9314 177.8695 -59.7701 128.7836 -55.345 -51.1663 124.7052 -147.2902 -22.6345 3.1095 -133.3782 -118.6027 104.9096 -155.8513 84.503 -33.5061 177.753 -3.1831 1.7866 -179.1495 -176.6879 0.606 -0.7686 176.5254 -1.5743 179.0086 179.3508 -0.0662 -0.4533 178.6387 -177.7831 1.3088 0.3248 -179.3531 179.7575 0.0796 0.6866 -179.6667 -178.3863 1.2603 178.8678 -0.7916 61.3688 179.8822 -61.5398 61.9081 -179.3381 -60.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 144 186 0.10000e-02 0.10000e-05 F 31 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= 365 RedAO= T EigKep= 1.59D-06 NBF= 365 NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365 Berny optimization. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00234 0.00344 0.00500 0.00592 0.00618 0.00647 0.00984 0.01339 0.01499 0.01817 0.01983 0.02073 0.02238 0.02289 0.02395 0.02506 0.02634 0.02934 0.02973 0.03186 0.03399 0.03476 0.04801 0.05371 0.06438 0.07597 0.08667 0.08757 0.08805 0.08908 0.09117 0.10250 0.10782 0.11227 0.11961 0.12179 0.12872 0.13003 0.13438 0.13575 0.13728 0.14968 0.16794 0.17857 0.18179 0.18754 0.19059 0.19208 0.19271 0.19866 0.20142 0.20393 0.22336 0.23649 0.25744 0.28799 0.31541 0.32143 0.33041 0.33730 0.33792 0.33857 0.34130 0.34390 0.34883 0.35158 0.35843 0.36050 0.36632 0.36928 0.37228 0.37422 0.38078 0.38108 0.40188 0.41831 0.43272 0.44999 0.46157 0.47314 0.52464 0.53052 0.54749 0.55487 0.58708 0.79696 -1.35948697e-10 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 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.42549 2.85711 2.78268 2.79222 1.99452 1.86080 2.66793 2.08726 2.07695 2.63255 1.82256 1.82200 2.66135 2.64979 2.60298 2.05067 2.62751 2.05306 2.65901 2.04833 2.64761 2.04603 2.52426 2.68966 2.06928 2.05616 2.06874 2.68048 2.07394 2.05805 2.07503 1.97154 2.21273 2.09851 1.94476 1.84228 1.93615 2.00589 1.88169 1.91094 1.87362 1.87962 1.94904 1.96714 2.05845 2.10896 1.88662 2.09050 2.11676 2.07410 2.10381 2.10034 2.07899 2.11118 2.09752 2.07316 2.09993 2.11478 2.06836 2.08714 2.07970 2.11611 2.08961 2.01744 2.17612 2.08463 1.93464 1.84216 1.93623 1.91185 1.92428 1.91291 1.96911 1.93889 1.86005 1.93542 1.90986 1.90938 1.90948 3.09890 3.14159 3.07441 -0.03639 -1.89801 0.14219 2.28295 1.21504 -3.02794 -0.88718 2.28030 -0.92682 -0.82848 2.24759 -2.55453 -0.37123 0.02426 -2.35162 -2.10485 1.80246 3.11192 1.05294 -1.06569 3.11683 -0.03452 0.03916 -3.11219 -3.09943 -0.01380 -0.02276 3.06287 -0.03027 3.12821 3.12096 -0.00374 -0.00240 3.11654 -3.08879 0.03014 0.00451 -3.13038 3.12965 -0.00524 0.01181 -3.13714 -3.10665 0.02759 3.12392 -0.01059 1.07452 -3.14011 -1.06946 1.05665 3.13576 -1.07069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00004 0.00005 0.00004 0.00003 0.00003 0.00013 0.00012 0.00015 0.00014 -0.00006 -0.00007 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00010 -0.00008 -0.00011 -0.00008 -0.00006 -0.00008 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 0.00014 0.00015 0.00012 0.00012 0.00008 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 0.00012 0.00011 0.00011 0.00010 -0.00011 -0.00010 0.00014 0.00016 0.00012 0.00014 0.00009 0.00007 0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00004 0.00004 0.00005 -0.00016 -0.00016 -0.00016 2.42550 2.85711 2.78268 2.79223 1.99452 1.86079 2.66793 2.08726 2.07695 2.63256 1.82256 1.82200 2.66135 2.64979 2.60298 2.05067 2.62751 2.05306 2.65901 2.04833 2.64761 2.04603 2.52426 2.68966 2.06928 2.05616 2.06874 2.68048 2.07394 2.05805 2.07503 1.97153 2.21274 2.09851 1.94476 1.84227 1.93616 2.00590 1.88170 1.91094 1.87362 1.87962 1.94904 1.96713 2.05846 2.10894 1.88662 2.09050 2.11677 2.07410 2.10381 2.10035 2.07899 2.11119 2.09752 2.07316 2.09993 2.11478 2.06836 2.08714 2.07970 2.11611 2.08960 2.01744 2.17612 2.08463 1.93464 1.84216 1.93624 1.91185 1.92428 1.91291 1.96910 1.93888 1.86005 1.93542 1.90986 1.90938 1.90948 3.09891 3.14160 3.07442 -0.03640 -1.89806 0.14215 2.28290 1.21500 -3.02797 -0.88723 2.28042 -0.92671 -0.82837 2.24769 -2.55464 -0.37134 0.02440 -2.35145 -2.10472 1.80261 3.11201 1.05301 -1.06561 3.11682 -0.03454 0.03916 -3.11220 -3.09942 -0.01379 -0.02276 3.06287 -0.03027 3.12822 3.12097 -0.00373 -0.00239 3.11655 -3.08879 0.03015 0.00451 -3.13037 3.12966 -0.00523 0.01180 -3.13715 -3.10665 0.02758 3.12397 -0.01054 1.07456 -3.14007 -1.06941 1.05649 3.13560 -1.07085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000712 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.398108e-10 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 R28 R29 R30 R31 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 6 12 3 4 5 9 7 8 27 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2835 1.5119 1.4725 1.4776 1.0555 0.9847 1.4118 1.1045 1.0991 1.3931 0.9645 0.9642 1.4083 1.4022 1.3774 1.0852 1.3904 1.0864 1.4071 1.0839 1.4011 1.0827 1.3358 1.4233 1.095 1.0881 1.0947 1.4185 1.0975 1.0891 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 19 22 22 22 24 24 25 6 27 27 27 29 29 30 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 6 12 12 3 4 5 5 7 8 27 8 27 27 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 112.9611 126.7801 120.2356 111.4263 105.5546 110.933 114.9293 107.8131 109.4888 107.3504 107.6943 111.6715 112.7089 117.9407 120.8343 108.0956 119.7769 121.2815 118.8374 120.5393 120.3409 119.1176 120.9619 120.1788 118.7835 120.3171 121.1678 118.5082 119.5845 119.1582 121.2443 119.7256 115.5905 124.6826 119.4404 110.8469 105.548 110.9378 109.541 110.2532 109.6018 112.8219 111.09 106.5728 110.8913 109.4269 109.3993 109.4052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 3 4 9 8 -1 177.5539 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 3 3 7 8 27 7 8 27 13 14 13 14 4 5 10 11 10 11 28 28 28 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 176.1509 -2.085 -108.7481 8.147 130.8036 69.6165 -173.4883 -50.8317 130.6515 -53.1028 -47.4683 128.7773 -146.364 -21.2702 1.3899 -134.7377 -120.5988 103.2736 178.2999 60.3289 -61.0597 178.5812 -1.9781 2.2438 -178.3154 -177.5841 -0.7905 -1.3041 175.4896 -1.7345 179.2335 178.818 -0.214 -0.1373 178.5646 -176.9748 1.7271 0.2583 -179.3576 179.3158 -0.3001 0.6764 -179.7448 -177.9977 1.581 178.9875 -0.6069 61.5654 -179.9152 -61.2756 60.5413 179.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0176310590 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 0 0 0 0 0 198.11130000000003 AuxInfo=1/0/N:1;6;12;13;14;15;17;19;23;28;2;3;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5151,.1658,.1232;2.3178,-.7875,-.19;1.5908,-2.0468,-.4591;2.2437,-2.8178,-.14;.7098,-2.0477,-.022;2.2149,1.4565,.4492;1.965,1.7377,1.4785;3.2968,1.319,.3899;3.1469,-3.7938,.3061;3.9707,-3.4963,.7102;3.3382,-4.5737,-.2277;.0408,.0766,.18;-.647,.5108,1.3304;-.7022,-.3557,-.9286;-2.0239,.4757,1.3778;-.097,.8635,2.1974;-2.0921,-.3742,-.8962;-.1963,-.6417,-1.8468;-2.7635,.036,.2638;-2.563,.7923,2.2633;-2.6363,-.6924,-1.7764;-4.0899,.0533,.4085;-4.9197,-.3516,-.676;-4.7269,-1.3951,-.946;-5.9408,-.2519,-.314;-4.7726,.2992,-1.5439;1.8082,2.5132,-.4242;2.7901,3.5521,-.5298;3.7215,3.1591,-.9519;2.3624,4.2915,-1.2034;2.9768,4.0065,.4494; 0.000000 1.285031 0.000000 2.289257 1.478808 0.000000 3.082533 2.032246 1.059433 0.000000 2.359938 2.049861 0.983410 1.720335 0.000000 1.503961 2.335546 3.672598 4.314790 3.842771 0.000000 2.123699 3.047170 4.268147 4.842482 4.261028 1.095897 0.000000 2.139032 2.394189 3.867839 4.301485 4.265777 1.092191 1.770346 0.000000 4.286565 3.157726 2.461427 1.402617 3.015862 5.334263 5.776560 5.115660 0.000000 4.448181 3.298569 3.022003 2.041109 3.642545 5.261324 5.657597 4.872803 0.964670 0.000000 5.090188 3.921472 3.080924 2.070989 3.651207 6.171150 6.680602 5.925099 0.964249 1.562173 0.000000 1.478024 2.463334 2.705473 3.651316 2.236292 2.589072 2.854459 3.491264 4.964164 5.337698 5.715240 0.000000 2.500144 3.575906 3.840733 4.647292 3.196235 3.140244 2.889553 4.134119 5.828538 6.145334 6.645418 1.408936 0.000000 2.508935 3.138839 2.887582 3.919407 2.382998 3.700320 4.158224 4.531597 5.306597 5.863931 5.882830 1.402845 2.420124 0.000000 3.767507 4.785788 4.775235 5.600236 3.974941 4.448768 4.184970 5.476919 6.790707 7.222083 7.538318 2.420129 1.378188 2.785176 0.000000 2.718051 3.775843 4.286657 4.949146 3.748563 2.958516 2.352232 3.872032 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3.04014 3.05840 3.11073 3.14820 3.17976 3.23987 3.24524 3.24826 3.26307 3.29898 3.35160 3.36183 3.41206 3.41605 3.42272 3.44153 3.44966 3.47342 3.47907 3.51720 3.64443 3.80293 4.10576 4.22931 4.28619 4.30332 4.33030 4.36228 4.40211 4.47923 4.49192 4.56078 4.57717 4.59840 4.61722 4.63414 4.86637 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 27 28 29 30 31 C N O H H C H H O H H C C C C H C H C H H O C H H H O C H H H -0.586534 -0.114834 -0.286277 0.563490 0.404535 -0.229822 0.162002 0.164234 -0.762118 0.424928 0.430913 0.690865 -0.619968 -0.417729 0.180506 0.172187 0.592903 0.190642 -0.415316 0.196845 0.176884 -0.320491 -0.154821 0.162780 0.191886 0.169707 -0.282634 -0.175279 0.151318 0.185466 0.153734 1.00000 5.6141 -7.3853 0.1940 9.2789 -30.4133 -43.9316 -81.0979 -17.4197 9.4125 4.5735 21.4010 7.8826 -29.2836 -17.4197 9.4125 4.5735 39.2569 -135.3017 2.9974 164.6999 -99.8284 -20.2591 -0.0782 -0.9264 -13.6927 -7.8300 -2464.4969 -901.7268 -372.7805 -359.1541 193.7037 -472.2285 22.9210 -1.1323 14.0359 -321.8167 -631.9353 -338.9101 -16.1654 -27.7641 -25.1111 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 0 0 0 0 0 198.11130000000003 AuxInfo=1/0/N:1;6;12;13;14;15;17;19;23;28;2;3;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6046,.0854,-.0132;2.3722,-.9079,-.2806;1.5994,-2.1545,-.4593;2.2187,-2.9265,-.0926;.7183,-2.0876,-.0248;2.3665,1.3607,.2678;2.2796,1.5752,1.3478;3.4314,1.2089,.0421;3.0881,-3.9175,.4126;3.9379,-3.6337,.7697;3.2246,-4.7446,-.0637;.1347,.0658,.0718;-.509,.633,1.1886;-.6486,-.4387,-.9762;-1.8839,.6494,1.2706;.0735,1.0554,2.001;-2.0371,-.4084,-.9101;-.1759,-.8141,-1.8795;-2.6642,.1311,.2207;-2.3896,1.0722,2.1311;-2.6133,-.7845,-1.746;-3.9867,.2068,.3929;-4.8538,-.2736,-.6283;-4.7019,-1.3449,-.7965;-5.8627,-.1028,-.2585;-4.7055,.2811,-1.5604;1.7912,2.3672,-.5045;2.3981,3.6328,-.2997;3.4628,3.6077,-.5647;1.8793,4.3351,-.9507;2.2896,3.9547,.7444; 0.000000 1.283516 0.000000 2.283912 1.477581 0.000000 3.074898 2.033132 1.055455 0.000000 2.346783 2.047560 0.984691 1.720386 0.000000 1.511919 2.333961 3.670686 4.304856 3.833106 0.000000 2.127820 2.970916 4.199919 4.726949 4.211599 1.104532 0.000000 2.145374 2.388939 3.862708 4.311681 4.269931 1.099073 1.779295 0.000000 4.290145 3.170272 2.466714 1.411809 3.025931 5.329242 5.630118 5.151237 0.000000 4.459708 3.314278 3.027730 2.049239 3.658942 5.259748 5.497003 4.923103 0.964456 0.000000 5.094697 3.936215 3.083255 2.078027 3.652845 6.174199 6.544126 5.958049 0.964158 1.561228 0.000000 1.472532 2.465572 2.712445 3.650244 2.233141 2.587747 2.916729 3.489445 4.970513 5.351476 5.718956 0.000000 2.492294 3.582525 3.864111 4.663926 3.221831 3.105773 2.947704 4.144007 5.852251 6.177001 6.665378 1.408324 0.000000 2.505753 3.135170 2.874828 3.897607 2.343548 3.725086 4.246286 4.516403 5.290934 5.855957 5.863057 1.402207 2.419611 0.000000 3.759739 4.790163 4.794511 5.610373 3.992481 4.424639 4.265839 5.484028 6.805382 7.244904 7.547984 2.419118 1.377439 2.785278 0.000000 2.709665 3.787409 4.322605 4.984031 3.794422 2.890529 2.358736 3.890577 6.028313 6.199776 6.916103 2.169092 1.085169 3.408419 2.128293 0.000000 3.782893 4.481959 4.059083 5.012088 3.345956 4.889718 5.259926 5.781626 6.350697 6.994647 6.870581 2.430128 2.797246 1.390420 2.428553 3.882267 0.000000 2.731723 3.009710 2.639241 3.659205 2.421033 3.975508 4.706785 4.560465 5.053641 5.647341 5.505474 2.162901 3.408601 1.086431 3.870645 4.314569 2.137360 0.000000 4.275441 5.166854 4.885139 5.769746 4.052640 5.179027 5.272268 6.192739 7.036870 7.619921 7.650617 2.803566 2.415358 2.412416 1.407086 3.393956 1.401053 3.390510 0.000000 4.639513 5.693124 5.747469 6.493886 4.928534 5.116185 4.761024 6.185979 7.606281 8.002239 8.376846 3.409567 2.148880 3.868937 1.083930 2.466558 3.400750 4.954073 2.147252 0.000000 4.642230 5.197924 4.612973 5.538096 3.969910 5.784168 6.251469 6.611361 6.854344 7.574007 7.252199 3.402777 3.879452 2.138337 3.418809 4.964341 1.082712 2.441236 2.169988 4.304569 0.000000 5.607305 6.490884 6.124202 6.968481 5.251176 6.458348 6.484607 7.493680 8.189185 8.814192 8.759420 4.136209 3.592937 3.665219 2.321187 4.448698 2.424283 4.552788 1.335783 2.514096 2.728360 0.000000 6.497578 7.262161 6.723848 7.572673 5.890914 7.457063 7.629478 8.443500 8.799775 9.515207 9.250399 5.048792 4.795969 4.222824 3.643981 5.740937 2.833982 4.872398 2.383085 3.936764 2.555401 1.423308 0.000000 6.513900 7.106325 6.361980 7.133799 5.524939 7.643007 7.865496 8.565964 8.292415 9.073983 8.655873 5.112343 5.043182 4.157240 4.023848 6.032563 2.826822 4.683900 2.713943 4.445216 2.361712 2.081863 1.095017 0.000000 7.473744 8.274262 7.741651 8.562162 6.877768 8.374962 8.467201 9.391086 9.752976 10.467916 10.206112 6.008854 5.594522 5.274026 4.328442 6.456457 3.892752 5.955970 3.242690 4.376477 3.638167 2.009957 1.088071 1.783255 0.000000 6.499965 7.290120 6.848075 7.770950 6.114401 7.383895 7.676206 8.344968 9.069818 9.770543 9.507084 5.112487 5.029129 4.161486 4.013969 6.010180 2.831720 4.671002 2.713228 4.429036 2.355236 2.082753 1.094732 1.796508 1.783690 0.000000 2.341540 3.333785 4.526009 5.326890 4.607167 1.393086 2.072950 2.081061 6.482328 6.499457 7.268202 2.893535 3.341368 3.748036 4.428088 3.308947 4.745964 3.985004 5.037479 5.109008 5.556449 6.233475 7.151593 7.484964 8.046362 6.904609 0.000000 3.646319 4.540810 5.844336 6.565008 5.968208 2.342128 2.638593 2.657011 7.615131 7.504432 8.421363 4.240802 4.434478 5.129968 5.449940 4.164160 6.031146 5.375447 6.177305 5.948694 6.835092 7.278895 8.243683 8.685264 9.066298 7.955147 1.418450 0.000000 4.020387 4.654100 6.056930 6.668299 6.345038 2.635126 3.031296 2.474507 7.597606 7.378607 8.370673 4.901683 5.262846 5.783242 6.380191 4.958281 6.818897 5.875432 7.088255 6.924306 7.589881 8.244864 9.177967 9.552176 10.041291 8.875767 2.082497 1.097481 0.000000 4.360506 5.308568 6.514187 7.319974 6.592060 3.251026 3.613898 3.628704 8.451311 8.408267 9.221555 4.723952 4.897488 5.401806 5.716628 4.767579 6.151459 5.621388 6.299875 6.194071 6.857573 7.297775 8.165718 8.694706 8.950592 7.756696 2.019737 1.089073 1.784833 0.000000 4.001843 4.970170 6.264819 6.932293 6.290426 2.638558 2.454823 3.055551 7.919547 7.765399 8.786650 4.496622 4.366061 5.558339 5.349737 3.859541 6.363527 5.975346 6.279645 5.667968 7.259551 7.318581 8.413774 8.907357 9.161316 8.230383 2.080521 1.098060 1.791857 1.785067 0.000000 0.6176541 0.3407327 0.2407844 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= 362 362 362 362 362 MxSgAt= 31 MxSgA2= 31. 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= 365 RedAO= T EigKep= 1.61D-06 NBF= 365 NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365 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= 362 362 362 362 362 MxSgAt= 31 MxSgA2= 31. 1 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2952789337 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.83D-14 1.04D-09 XBig12= 1.94D-01 8.80D-02. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.04D-09 XBig12= 2.21D-02 3.67D-02. 90 vectors produced by pass 2 Test12= 1.83D-14 1.04D-09 XBig12= 8.11D-04 4.76D-03. 90 vectors produced by pass 3 Test12= 1.83D-14 1.04D-09 XBig12= 9.79D-06 5.32D-04. 90 vectors produced by pass 4 Test12= 1.83D-14 1.04D-09 XBig12= 9.11D-08 3.33D-05. 90 vectors produced by pass 5 Test12= 1.83D-14 1.04D-09 XBig12= 6.62D-10 2.24D-06. 89 vectors produced by pass 6 Test12= 1.83D-14 1.04D-09 XBig12= 5.70D-12 2.40D-07. 63 vectors produced by pass 7 Test12= 1.83D-14 1.04D-09 XBig12= 3.46D-13 4.83D-08. 34 vectors produced by pass 8 Test12= 1.83D-14 1.04D-09 XBig12= 2.37D-14 1.24D-08. 10 vectors produced by pass 9 Test12= 1.83D-14 1.04D-09 XBig12= 8.47D-16 1.83D-09. 10 vectors produced by pass 10 Test12= 1.83D-14 1.04D-09 XBig12= 3.55D-15 5.37D-09. 10 vectors produced by pass 11 Test12= 1.83D-14 1.04D-09 XBig12= 2.16D-14 1.15D-08. 10 vectors produced by pass 12 Test12= 1.83D-14 1.04D-09 XBig12= 2.07D-14 1.16D-08. 10 vectors produced by pass 13 Test12= 1.83D-14 1.04D-09 XBig12= 4.79D-15 4.94D-09. 10 vectors produced by pass 14 Test12= 1.83D-14 1.04D-09 XBig12= 3.28D-15 5.26D-09. 10 vectors produced by pass 15 Test12= 1.83D-14 1.04D-09 XBig12= 3.84D-15 4.17D-09. 10 vectors produced by pass 16 Test12= 1.83D-14 1.04D-09 XBig12= 6.86D-15 6.47D-09. 7 vectors produced by pass 17 Test12= 1.83D-14 1.04D-09 XBig12= 2.24D-15 3.38D-09. 7 vectors produced by pass 18 Test12= 1.83D-14 1.04D-09 XBig12= 4.92D-15 5.69D-09. 7 vectors produced by pass 19 Test12= 1.83D-14 1.04D-09 XBig12= 5.39D-15 5.25D-09. 7 vectors produced by pass 20 Test12= 1.83D-14 1.04D-09 XBig12= 3.04D-15 3.97D-09. 6 vectors produced by pass 21 Test12= 1.83D-14 1.04D-09 XBig12= 1.96D-15 3.06D-09. 5 vectors produced by pass 22 Test12= 1.83D-14 1.04D-09 XBig12= 1.58D-15 3.66D-09. 5 vectors produced by pass 23 Test12= 1.83D-14 1.04D-09 XBig12= 2.05D-15 3.09D-09. 5 vectors produced by pass 24 Test12= 1.83D-14 1.04D-09 XBig12= 3.66D-15 4.95D-09. 5 vectors produced by pass 25 Test12= 1.83D-14 1.04D-09 XBig12= 1.98D-15 3.77D-09. 5 vectors produced by pass 26 Test12= 1.83D-14 1.04D-09 XBig12= 5.87D-15 5.16D-09. 5 vectors produced by pass 27 Test12= 1.83D-14 1.04D-09 XBig12= 4.79D-15 4.75D-09. 5 vectors produced by pass 28 Test12= 1.83D-14 1.04D-09 XBig12= 3.04D-15 4.68D-09. 4 vectors produced by pass 29 Test12= 1.83D-14 1.04D-09 XBig12= 2.42D-15 3.68D-09. 4 vectors produced by pass 30 Test12= 1.83D-14 1.04D-09 XBig12= 4.72D-15 5.34D-09. 4 vectors produced by pass 31 Test12= 1.83D-14 1.04D-09 XBig12= 1.50D-15 2.92D-09. 4 vectors produced by pass 32 Test12= 1.83D-14 1.04D-09 XBig12= 1.95D-15 3.31D-09. 4 vectors produced by pass 33 Test12= 1.83D-14 1.04D-09 XBig12= 4.13D-15 4.24D-09. 3 vectors produced by pass 34 Test12= 1.83D-14 1.04D-09 XBig12= 9.96D-16 2.54D-09. 2 vectors produced by pass 35 Test12= 1.83D-14 1.04D-09 XBig12= 4.84D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 900 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 188.355 -5.215 134.191 -1.279 17.255 141.938 2.20877031e+00 -2.90558195e+00 7.63389413e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 7 8 1 1 6 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 8 6 1 1 1 -0.007352822 -0.000758482 -0.007645760 0.000406767 0.002679822 0.000647080 0.001607346 0.000463868 0.001240734 -0.000411924 0.000411881 -0.000296403 -0.001058750 0.000609697 0.000046136 0.004006389 0.023579018 -0.005301348 0.000121815 -0.002116749 0.004269694 0.002739228 -0.003905532 0.000070953 0.000319858 -0.000246739 0.000239020 -0.000109012 -0.000071306 -0.000126657 -0.000049794 0.000087837 -0.000030694 0.000765136 0.001238043 -0.000005209 0.000351153 0.000024039 -0.000445567 0.000324366 -0.000294735 -0.000030081 -0.000087829 -0.000577023 0.000020622 -0.000210712 0.000297165 -0.000131314 0.000177665 -0.000308079 0.000476993 -0.000041902 0.000584468 0.000090322 0.001570804 0.000428205 -0.000098836 0.000054531 0.000105320 -0.000033347 -0.000000123 0.000066487 -0.000095259 -0.001283075 -0.000179843 -0.000109493 0.000469520 0.000121402 0.000146687 0.000007885 -0.000089976 0.000106080 -0.000076644 0.000092775 0.000022627 0.000057913 0.000033504 0.000042140 0.003182881 -0.016684712 0.004544945 -0.007952801 -0.008192110 0.002660699 0.001071024 0.000457357 0.000059476 0.000361245 0.001082455 -0.000420502 0.001039865 0.001061940 0.000086262 0.023579018 0.003641409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.815841692459 -745.815845378955 -0.000003686496 -745.815845574327 -0.000000195372 -745.815845597643 -0.000000023317 -745.815845605186 -0.000000007543 -745.815845605439 -0.000000000253 -745.815845605505 -0.000000000066 -745.815845605492 0.000000000013 -745.815845605512 -0.000000000020 -745.815845605500 0.000000000013 -745.815845605524 -0.000000000024 -745.815845606 11 7.391558920475e+02 -3.743759599391e+03 1.248877279480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424857 IEndB= 424857 NGot= 2952790016 MDV= 2952515390 LenX= 2952515390 LenY= 2952381724 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) PT30494S 2024-12-29T11:23:46.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 19 22 23 27 28 C N O C O C C C C C C O C O C -0.586534 -0.114834 0.681748 0.096415 0.093723 0.690865 -0.447781 -0.227087 0.377351 0.769786 -0.415316 -0.320491 0.369552 -0.282634 0.315238 1.00000 -10.52263 -10.49929 -10.49176 -10.45768 -10.45406 -10.45342 -10.44718 -10.44287 -10.43407 -10.42860 -1.40920 -1.32686 -1.29806 -1.27003 -1.17246 -1.09518 -1.00436 -0.98961 -0.96649 -0.92593 -0.89377 -0.87782 -0.84693 -0.83505 -0.83186 -0.81944 -0.77487 -0.73962 -0.73209 -0.71537 -0.69618 -0.68687 -0.68467 -0.67849 -0.67274 -0.66195 -0.64301 -0.62388 -0.61965 -0.61602 -0.60305 -0.60011 -0.59316 -0.57377 -0.55891 -0.55328 -0.53143 -0.52908 -0.52407 -0.46895 -0.46287 -0.42669 -0.11740 -0.08122 -0.07129 -0.05221 -0.04288 -0.03247 -0.02192 -0.01779 -0.00598 -0.00172 0.00026 0.00721 0.01341 0.01928 0.02244 0.02516 0.03164 0.03546 0.04510 0.05157 0.05278 0.05955 0.06496 0.06947 0.07172 0.07583 0.08131 0.08515 0.08872 0.09975 0.10349 0.10532 0.11019 0.11109 0.11544 0.12253 0.12814 0.13103 0.13460 0.13533 0.14477 0.15281 0.15547 0.16014 0.16443 0.17343 0.17445 0.17879 0.18273 0.18605 0.18966 0.19487 0.19863 0.20055 0.20438 0.21319 0.21376 0.21871 0.22054 0.22595 0.22789 0.22925 0.23445 0.23719 0.24524 0.25445 0.25820 0.25916 0.26669 0.27185 0.27465 0.27924 0.28478 0.28881 0.29537 0.29562 0.30866 0.31727 0.31816 0.32581 0.32989 0.33707 0.34236 0.36076 0.38326 0.38607 0.39362 0.40131 0.42210 0.43447 0.43729 0.45709 0.53474 0.58584 0.62803 0.63773 0.64490 0.64799 0.66606 0.66620 0.67141 0.67651 0.68273 0.69216 0.71316 0.72487 0.72926 0.74081 0.75400 0.76562 0.78589 0.79461 0.80236 0.80933 0.82793 0.83451 0.85779 0.87384 0.88027 0.89338 0.90146 0.90694 0.91201 0.92031 0.92251 0.93490 0.94412 0.94967 0.96483 0.97082 0.97972 0.98612 0.99853 1.00759 1.01242 1.02607 1.03173 1.03990 1.05812 1.07076 1.08264 1.09864 1.10718 1.11884 1.12732 1.13774 1.15394 1.16837 1.17928 1.18344 1.19702 1.21439 1.22221 1.23814 1.25146 1.26557 1.26658 1.27229 1.28468 1.29385 1.33721 1.34680 1.35864 1.37321 1.38012 1.38926 1.39545 1.40896 1.42490 1.44006 1.44483 1.45367 1.45879 1.47665 1.49288 1.50516 1.52515 1.53922 1.61074 1.61158 1.63752 1.64585 1.66321 1.69778 1.70884 1.72341 1.75109 1.76912 1.80897 1.83083 1.84005 1.85912 1.87605 1.87893 1.89486 1.90588 1.91355 1.92809 1.93142 1.95899 1.97423 1.97711 1.98962 1.99332 2.00804 2.01317 2.01950 2.03070 2.04256 2.05377 2.05805 2.06753 2.09135 2.09675 2.10655 2.12156 2.12787 2.13592 2.14689 2.16501 2.18413 2.20930 2.23796 2.24971 2.25653 2.29646 2.31081 2.32429 2.36815 2.37977 2.38889 2.40075 2.41203 2.43823 2.46271 2.46614 2.49136 2.50992 2.51082 2.51859 2.53430 2.54734 2.56110 2.56620 2.58009 2.59253 2.60965 2.62277 2.62937 2.63521 2.66090 2.67040 2.68547 2.70205 2.71657 2.72405 2.73992 2.74929 2.77183 2.79291 2.80810 2.81539 2.82584 2.84566 2.84900 2.87239 2.91588 2.93165 2.95842 2.97293 3.02019 3.04836 3.06049 3.11773 3.15118 3.17921 3.24078 3.24250 3.24827 3.26328 3.29351 3.35270 3.36305 3.40790 3.41289 3.42025 3.44415 3.45746 3.46699 3.47828 3.51782 3.64444 3.80515 4.11204 4.23064 4.29059 4.31398 4.34699 4.36066 4.39636 4.47250 4.49416 4.56372 4.57461 4.59487 4.61584 4.64899 4.86754 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 27 28 29 30 31 C N O H H C H H O H H C C C C H C H C H H O C H H H O C H H H -0.649982 -0.101085 -0.288836 0.561704 0.401177 -0.232555 0.149976 0.172708 -0.763328 0.424464 0.430114 0.819665 -0.697782 -0.612974 0.220858 0.167673 0.812310 0.193513 -0.467199 0.196439 0.176798 -0.319769 -0.151645 0.162846 0.191640 0.168662 -0.280298 -0.169096 0.153544 0.182989 0.147467 1.00000 2.07907975e+00 -2.85950093e+00 1.88809704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2845 -7.2681 0.4799 8.9990 -33.5148 -39.2142 -82.9397 -18.5254 10.6919 4.4476 18.3748 12.6754 -31.0502 -18.5254 10.6919 4.4476 23.4110 -145.4545 9.0856 163.5542 -102.6683 -10.2371 -3.5965 -1.5707 -2.7410 -9.4191 -2369.2763 -831.7913 -346.8890 -303.0338 180.2481 -466.1260 0.0336 -11.6930 5.7908 -320.2357 -611.4747 -355.1507 -32.7248 -6.5582 -5.1328 0 -745.8158456 4.836E-9 8.984E-7 13.6611962,9.4238311,-23.0850274,-13.7731599,7.9491697,3.3067161 C01 [X(C10H16N1O4)] 2.0289146 -2.8420135 0.2377729 0.000000613 0.000000015 0.000000530 0.000000058 -0.000000143 0.000000583 -0.000000534 -0.000000174 0.000001185 -0.000000093 -0.000000108 0.000001743 0.000000290 -0.000000609 0.000001070 0.000000731 -0.000002371 0.000001403 -0.000000038 0.000000685 -0.000000922 0.000000274 0.000000255 -0.000000542 -0.000000141 0.000000093 0.000002341 -0.000000217 0.000000291 0.000002349 -0.000000171 -0.000000108 0.000002773 -0.000000391 0.000000250 0.000000188 0.000000164 0.000000827 -0.000000357 0.000000158 -0.000000159 0.000000173 -0.000000224 0.000000375 -0.000000522 -0.000000614 0.000000813 -0.000000376 0.000000067 -0.000000376 -0.000000240 0.000000390 -0.000001248 0.000000676 0.000000032 0.000000389 -0.000000381 -0.000000170 0.000001324 -0.000000870 0.000000054 -0.000000804 0.000000181 -0.000000056 0.000000281 -0.000000536 -0.000000077 0.000000415 -0.000000973 -0.000000040 -0.000000481 0.000001063 -0.000000083 0.000000126 -0.000000641 0.000000445 -0.000000934 -0.000001037 -0.000001276 0.000001261 -0.000002492 0.000000596 0.000000310 -0.000001412 -0.000000254 -0.000001150 -0.000000897 0.000000715 -0.000000353 -0.000001877 -0.000000207 0.000001309 -0.000002184 198.11130000000003 AuxInfo=1/0/N:1;6;12;13;14;15;17;19;23;28;2;3;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6046,.0854,-.0132;2.3722,-.9079,-.2806;1.5994,-2.1545,-.4593;2.2187,-2.9265,-.0926;.7183,-2.0876,-.0248;2.3665,1.3607,.2678;2.2796,1.5752,1.3478;3.4314,1.2089,.0421;3.0881,-3.9175,.4126;3.9379,-3.6337,.7697;3.2246,-4.7446,-.0637;.1347,.0658,.0718;-.509,.633,1.1886;-.6486,-.4387,-.9762;-1.8839,.6494,1.2706;.0735,1.0554,2.001;-2.0371,-.4084,-.9101;-.1759,-.8141,-1.8795;-2.6642,.1311,.2207;-2.3896,1.0722,2.1311;-2.6133,-.7845,-1.746;-3.9867,.2068,.3929;-4.8538,-.2736,-.6283;-4.7019,-1.3449,-.7965;-5.8627,-.1028,-.2585;-4.7055,.2811,-1.5604;1.7912,2.3672,-.5045;2.3981,3.6328,-.2997;3.4628,3.6077,-.5647;1.8793,4.3351,-.9507;2.2896,3.9547,.7444; Gaussian 09 GINC-KIMIK2167 EGARCIAP opt freq calcfc 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 0 0 0 0 0 198.11130000000003 AuxInfo=1/0/N:1;6;12;13;14;15;17;19;23;28;2;3;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6046,.0854,-.0132;2.3722,-.9079,-.2806;1.5994,-2.1545,-.4593;2.2187,-2.9265,-.0926;.7183,-2.0876,-.0248;2.3665,1.3607,.2678;2.2796,1.5752,1.3478;3.4314,1.2089,.0421;3.0881,-3.9175,.4126;3.9379,-3.6337,.7697;3.2246,-4.7446,-.0637;.1347,.0658,.0718;-.509,.633,1.1886;-.6486,-.4387,-.9762;-1.8839,.6494,1.2706;.0735,1.0554,2.001;-2.0371,-.4084,-.9101;-.1759,-.8141,-1.8795;-2.6642,.1311,.2207;-2.3896,1.0722,2.1311;-2.6133,-.7845,-1.746;-3.9867,.2068,.3929;-4.8538,-.2736,-.6283;-4.7019,-1.3449,-.7965;-5.8627,-.1028,-.2585;-4.7055,.2811,-1.5604;1.7912,2.3672,-.5045;2.3981,3.6328,-.2997;3.4628,3.6077,-.5647;1.8793,4.3351,-.9507;2.2896,3.9547,.7444; opt freq calcfc 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 27 28 29 30 31 12 14 16 1 1 12 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-11483.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 R28 R29 R30 R31 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 6 12 3 4 5 9 7 8 27 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2835 1.5119 1.4725 1.4776 1.0555 0.9847 1.4118 1.1045 1.0991 1.3931 0.9645 0.9642 1.4083 1.4022 1.3774 1.0852 1.3904 1.0864 1.4071 1.0839 1.4011 1.0827 1.3358 1.4233 1.095 1.0881 1.0947 1.4185 1.0975 1.0891 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 19 22 22 22 24 24 25 6 27 27 27 29 29 30 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 6 12 12 3 4 5 5 7 8 27 8 27 27 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 112.9611 126.7801 120.2356 111.4263 105.5546 110.933 114.9293 107.8131 109.4888 107.3504 107.6943 111.6715 112.7089 117.9407 120.8343 108.0956 119.7769 121.2815 118.8374 120.5393 120.3409 119.1176 120.9619 120.1788 118.7835 120.3171 121.1678 118.5082 119.5845 119.1582 121.2443 119.7256 115.5905 124.6826 119.4404 110.8469 105.548 110.9378 109.541 110.2532 109.6018 112.8219 111.09 106.5728 110.8913 109.4269 109.3993 109.4052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 3 3 4 4 9 9 8 8 -1 -2 177.5539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9996 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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 27 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 28 3 3 7 8 27 7 8 27 13 14 13 14 4 5 10 11 10 11 28 28 28 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 31 176.1509 -2.085 -108.7481 8.147 130.8036 69.6165 -173.4883 -50.8317 130.6515 -53.1028 -47.4683 128.7773 -146.364 -21.2702 1.3899 -134.7377 -120.5988 103.2736 178.2999 60.3289 -61.0597 178.5812 -1.9781 2.2438 -178.3154 -177.5841 -0.7905 -1.3041 175.4896 -1.7345 179.2335 178.818 -0.214 -0.1373 178.5646 -176.9748 1.7271 0.2583 -179.3576 179.3158 -0.3001 0.6764 -179.7448 -177.9977 1.581 178.9875 -0.6069 61.5654 -179.9152 -61.2756 60.5413 179.6657 -61.3461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00177 0.00341 0.00494 0.00578 0.00597 0.00666 0.01009 0.01321 0.01536 0.01829 0.01923 0.02082 0.02247 0.02367 0.02499 0.02523 0.02565 0.02918 0.03016 0.03114 0.03391 0.03448 0.04696 0.05693 0.06567 0.07771 0.08711 0.08734 0.08838 0.08935 0.09361 0.10228 0.10797 0.11308 0.11980 0.12182 0.12981 0.13270 0.13592 0.13607 0.13661 0.15123 0.16899 0.17626 0.18225 0.18626 0.19064 0.19289 0.19359 0.19941 0.20058 0.21128 0.22377 0.23889 0.25943 0.29120 0.31705 0.31885 0.32633 0.33060 0.33289 0.33560 0.33881 0.34160 0.35135 0.35847 0.35926 0.36194 0.36740 0.37083 0.37420 0.38229 0.38674 0.39638 0.40579 0.43357 0.44025 0.44924 0.46041 0.47603 0.52713 0.54105 0.54815 0.55549 0.60309 0.81400 Angle between quadratic step and forces= 67.86 degrees. 1 2 0.00018920 0.00000002 0.00000002 0.00000000 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 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.42549 2.85711 2.78268 2.79222 1.99452 1.86080 2.66793 2.08726 2.07695 2.63255 1.82256 1.82200 2.66135 2.64979 2.60298 2.05067 2.62751 2.05306 2.65901 2.04833 2.64761 2.04603 2.52426 2.68966 2.06928 2.05616 2.06874 2.68048 2.07394 2.05805 2.07503 1.97154 2.21273 2.09851 1.94476 1.84228 1.93615 2.00589 1.88169 1.91094 1.87362 1.87962 1.94904 1.96714 2.05845 2.10896 1.88662 2.09050 2.11676 2.07410 2.10381 2.10034 2.07899 2.11118 2.09752 2.07316 2.09993 2.11478 2.06836 2.08714 2.07970 2.11611 2.08961 2.01744 2.17612 2.08463 1.93464 1.84216 1.93623 1.91185 1.92428 1.91291 1.96911 1.93889 1.86005 1.93542 1.90986 1.90938 1.90948 3.09890 3.14159 3.07441 -0.03639 -1.89801 0.14219 2.28295 1.21504 -3.02794 -0.88718 2.28030 -0.92682 -0.82848 2.24759 -2.55453 -0.37123 0.02426 -2.35162 -2.10485 1.80246 3.11192 1.05294 -1.06569 3.11683 -0.03452 0.03916 -3.11219 -3.09943 -0.01380 -0.02276 3.06287 -0.03027 3.12821 3.12096 -0.00374 -0.00240 3.11654 -3.08879 0.03014 0.00451 -3.13038 3.12965 -0.00524 0.01181 -3.13714 -3.10665 0.02759 3.12392 -0.01059 1.07452 -3.14011 -1.06946 1.05665 3.13576 -1.07069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00014 -0.00013 -0.00015 -0.00012 -0.00011 -0.00013 0.00007 0.00007 0.00005 0.00005 -0.00012 -0.00010 0.00020 0.00025 0.00016 0.00021 0.00007 0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00003 0.00004 -0.00023 -0.00023 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00014 -0.00013 -0.00015 -0.00012 -0.00011 -0.00013 0.00007 0.00007 0.00005 0.00005 -0.00012 -0.00010 0.00020 0.00025 0.00016 0.00021 0.00007 0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00003 0.00004 -0.00023 -0.00023 -0.00023 2.42550 2.85711 2.78268 2.79223 1.99453 1.86079 2.66792 2.08726 2.07695 2.63256 1.82256 1.82200 2.66135 2.64979 2.60298 2.05067 2.62751 2.05306 2.65901 2.04833 2.64761 2.04603 2.52426 2.68966 2.06928 2.05616 2.06874 2.68049 2.07394 2.05805 2.07503 1.97153 2.21274 2.09851 1.94476 1.84228 1.93616 2.00590 1.88170 1.91094 1.87362 1.87963 1.94904 1.96713 2.05845 2.10893 1.88662 2.09050 2.11676 2.07410 2.10381 2.10035 2.07899 2.11118 2.09752 2.07316 2.09993 2.11478 2.06836 2.08714 2.07970 2.11611 2.08961 2.01744 2.17612 2.08463 1.93464 1.84216 1.93624 1.91185 1.92428 1.91291 1.96910 1.93888 1.86006 1.93543 1.90986 1.90938 1.90948 3.09892 3.14162 3.07444 -0.03639 -1.89815 0.14207 2.28280 1.21492 -3.02805 -0.88731 2.28037 -0.92675 -0.82843 2.24764 -2.55465 -0.37133 0.02446 -2.35137 -2.10468 1.80268 3.11199 1.05299 -1.06564 3.11682 -0.03454 0.03916 -3.11220 -3.09942 -0.01379 -0.02276 3.06287 -0.03027 3.12822 3.12097 -0.00373 -0.00239 3.11655 -3.08879 0.03015 0.00451 -3.13038 3.12966 -0.00523 0.01180 -3.13715 -3.10666 0.02758 3.12397 -0.01054 1.07456 -3.14008 -1.06942 1.05642 3.13553 -1.07092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000892 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.378542e-10 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 R28 R29 R30 R31 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 6 12 3 4 5 9 7 8 27 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2835 1.5119 1.4725 1.4776 1.0555 0.9847 1.4118 1.1045 1.0991 1.3931 0.9645 0.9642 1.4083 1.4022 1.3774 1.0852 1.3904 1.0864 1.4071 1.0839 1.4011 1.0827 1.3358 1.4233 1.095 1.0881 1.0947 1.4185 1.0975 1.0891 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 19 22 22 22 24 24 25 6 27 27 27 29 29 30 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 6 12 12 3 4 5 5 7 8 27 8 27 27 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 112.9611 126.7801 120.2356 111.4263 105.5546 110.933 114.9293 107.8131 109.4888 107.3504 107.6943 111.6715 112.7089 117.9407 120.8343 108.0956 119.7769 121.2815 118.8374 120.5393 120.3409 119.1176 120.9619 120.1788 118.7835 120.3171 121.1678 118.5082 119.5845 119.1582 121.2443 119.7256 115.5905 124.6826 119.4404 110.8469 105.548 110.9378 109.541 110.2532 109.6018 112.8219 111.09 106.5728 110.8913 109.4269 109.3993 109.4052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 3 4 9 8 -1 177.5539 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 3 3 7 8 27 7 8 27 13 14 13 14 4 5 10 11 10 11 28 28 28 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 176.1509 -2.085 -108.7481 8.147 130.8036 69.6165 -173.4883 -50.8317 130.6515 -53.1028 -47.4683 128.7773 -146.364 -21.2702 1.3899 -134.7377 -120.5988 103.2736 178.2999 60.3289 -61.0597 178.5812 -1.9781 2.2438 -178.3154 -177.5841 -0.7905 -1.3041 175.4896 -1.7345 179.2335 178.818 -0.214 -0.1373 178.5646 -176.9748 1.7271 0.2583 -179.3576 179.3158 -0.3001 0.6764 -179.7448 -177.9977 1.581 178.9875 -0.6069 61.5654 -179.9152 -61.2756 60.5413 179.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 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 -0.0178571895 0.000000 1.283516 0.000000 2.283912 1.477581 0.000000 3.074898 2.033132 1.055455 0.000000 2.346783 2.047560 0.984691 1.720386 0.000000 1.511919 2.333961 3.670686 4.304856 3.833106 0.000000 2.127820 2.970916 4.199919 4.726949 4.211599 1.104532 0.000000 2.145374 2.388939 3.862708 4.311681 4.269931 1.099073 1.779295 0.000000 4.290145 3.170272 2.466714 1.411809 3.025931 5.329242 5.630118 5.151237 0.000000 4.459708 3.314278 3.027730 2.049239 3.658942 5.259748 5.497003 4.923103 0.964456 0.000000 5.094697 3.936215 3.083255 2.078027 3.652845 6.174199 6.544126 5.958049 0.964158 1.561228 0.000000 1.472532 2.465572 2.712445 3.650244 2.233141 2.587747 2.916729 3.489445 4.970513 5.351476 5.718956 0.000000 2.492294 3.582525 3.864111 4.663926 3.221831 3.105773 2.947704 4.144007 5.852251 6.177001 6.665378 1.408324 0.000000 2.505753 3.135170 2.874828 3.897607 2.343548 3.725086 4.246286 4.516403 5.290934 5.855957 5.863057 1.402207 2.419611 0.000000 3.759739 4.790163 4.794511 5.610373 3.992481 4.424639 4.265839 5.484028 6.805382 7.244904 7.547984 2.419118 1.377439 2.785278 0.000000 2.709665 3.787409 4.322605 4.984031 3.794422 2.890529 2.358736 3.890577 6.028313 6.199776 6.916103 2.169092 1.085169 3.408419 2.128293 0.000000 3.782893 4.481959 4.059083 5.012088 3.345956 4.889718 5.259926 5.781626 6.350697 6.994647 6.870581 2.430128 2.797246 1.390420 2.428553 3.882267 0.000000 2.731723 3.009710 2.639241 3.659205 2.421033 3.975508 4.706785 4.560465 5.053641 5.647341 5.505474 2.162901 3.408601 1.086431 3.870645 4.314569 2.137360 0.000000 4.275441 5.166854 4.885139 5.769746 4.052640 5.179027 5.272268 6.192739 7.036870 7.619921 7.650617 2.803566 2.415358 2.412416 1.407086 3.393956 1.401053 3.390510 0.000000 4.639513 5.693124 5.747469 6.493886 4.928534 5.116185 4.761024 6.185979 7.606281 8.002239 8.376846 3.409567 2.148880 3.868937 1.083930 2.466558 3.400750 4.954073 2.147252 0.000000 4.642230 5.197924 4.612973 5.538096 3.969910 5.784168 6.251469 6.611361 6.854344 7.574007 7.252199 3.402777 3.879452 2.138337 3.418809 4.964341 1.082712 2.441236 2.169988 4.304569 0.000000 5.607305 6.490884 6.124202 6.968481 5.251176 6.458348 6.484607 7.493680 8.189185 8.814192 8.759420 4.136209 3.592937 3.665219 2.321187 4.448698 2.424283 4.552788 1.335783 2.514096 2.728360 0.000000 6.497578 7.262161 6.723848 7.572673 5.890914 7.457063 7.629478 8.443500 8.799775 9.515207 9.250399 5.048792 4.795969 4.222824 3.643981 5.740937 2.833982 4.872398 2.383085 3.936764 2.555401 1.423308 0.000000 6.513900 7.106325 6.361980 7.133799 5.524939 7.643007 7.865496 8.565964 8.292415 9.073983 8.655873 5.112343 5.043182 4.157240 4.023848 6.032563 2.826822 4.683900 2.713943 4.445216 2.361712 2.081863 1.095017 0.000000 7.473744 8.274262 7.741651 8.562162 6.877768 8.374962 8.467201 9.391086 9.752976 10.467916 10.206112 6.008854 5.594522 5.274026 4.328442 6.456457 3.892752 5.955970 3.242690 4.376477 3.638167 2.009957 1.088071 1.783255 0.000000 6.499965 7.290120 6.848075 7.770950 6.114401 7.383895 7.676206 8.344968 9.069818 9.770543 9.507084 5.112487 5.029129 4.161486 4.013969 6.010180 2.831720 4.671002 2.713228 4.429036 2.355236 2.082753 1.094732 1.796508 1.783690 0.000000 2.341540 3.333785 4.526009 5.326890 4.607167 1.393086 2.072950 2.081061 6.482328 6.499457 7.268202 2.893535 3.341368 3.748036 4.428088 3.308947 4.745964 3.985004 5.037479 5.109008 5.556449 6.233475 7.151593 7.484964 8.046362 6.904609 0.000000 3.646319 4.540810 5.844336 6.565008 5.968208 2.342128 2.638593 2.657011 7.615131 7.504432 8.421363 4.240802 4.434478 5.129968 5.449940 4.164160 6.031146 5.375447 6.177305 5.948694 6.835092 7.278895 8.243683 8.685264 9.066298 7.955147 1.418450 0.000000 4.020387 4.654100 6.056930 6.668299 6.345038 2.635126 3.031296 2.474507 7.597606 7.378607 8.370673 4.901683 5.262846 5.783242 6.380191 4.958281 6.818897 5.875432 7.088255 6.924306 7.589881 8.244864 9.177967 9.552176 10.041291 8.875767 2.082497 1.097481 0.000000 4.360506 5.308568 6.514187 7.319974 6.592060 3.251026 3.613898 3.628704 8.451311 8.408267 9.221555 4.723952 4.897488 5.401806 5.716628 4.767579 6.151459 5.621388 6.299875 6.194071 6.857573 7.297775 8.165718 8.694706 8.950592 7.756696 2.019737 1.089073 1.784833 0.000000 4.001843 4.970170 6.264819 6.932293 6.290426 2.638558 2.454823 3.055551 7.919547 7.765399 8.786650 4.496622 4.366061 5.558339 5.349737 3.859541 6.363527 5.975346 6.279645 5.667968 7.259551 7.318581 8.413774 8.907357 9.161316 8.230383 2.080521 1.098060 1.791857 1.785067 0.000000 0.6176541 0.3407327 0.2407844 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= 365 RedAO= T EigKep= 1.61D-06 NBF= 365 NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365 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= 362 362 362 362 362 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -745.815845605481 -745.815845605 1 7.391558920233e+02 -3.743759599428e+03 1.248877279541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424857 IEndB= 424857 NGot= 2952790016 MDV= 2952515390 LenX= 2952515390 LenY= 2952381724 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2952789337 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.83D-14 1.04D-09 XBig12= 9.15D+01 5.82D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.83D-14 1.04D-09 XBig12= 1.08D+01 3.74D-01. 93 vectors produced by pass 2 Test12= 1.83D-14 1.04D-09 XBig12= 2.69D-01 6.07D-02. 93 vectors produced by pass 3 Test12= 1.83D-14 1.04D-09 XBig12= 2.77D-03 5.80D-03. 93 vectors produced by pass 4 Test12= 1.83D-14 1.04D-09 XBig12= 2.19D-05 4.10D-04. 93 vectors produced by pass 5 Test12= 1.83D-14 1.04D-09 XBig12= 1.36D-07 3.31D-05. 89 vectors produced by pass 6 Test12= 1.83D-14 1.04D-09 XBig12= 7.56D-10 2.39D-06. 35 vectors produced by pass 7 Test12= 1.83D-14 1.04D-09 XBig12= 7.83D-12 2.61D-07. 25 vectors produced by pass 8 Test12= 1.83D-14 1.04D-09 XBig12= 5.44D-13 5.06D-08. 25 vectors produced by pass 9 Test12= 1.83D-14 1.04D-09 XBig12= 5.39D-14 1.84D-08. 19 vectors produced by pass 10 Test12= 1.83D-14 1.04D-09 XBig12= 2.81D-15 4.69D-09. 13 vectors produced by pass 11 Test12= 1.83D-14 1.04D-09 XBig12= 1.05D-15 4.42D-09. 13 vectors produced by pass 12 Test12= 1.83D-14 1.04D-09 XBig12= 4.69D-15 5.35D-09. 13 vectors produced by pass 13 Test12= 1.83D-14 1.04D-09 XBig12= 8.10D-15 6.47D-09. 13 vectors produced by pass 14 Test12= 1.83D-14 1.04D-09 XBig12= 5.15D-15 7.45D-09. 13 vectors produced by pass 15 Test12= 1.83D-14 1.04D-09 XBig12= 6.86D-15 6.08D-09. 13 vectors produced by pass 16 Test12= 1.83D-14 1.04D-09 XBig12= 5.48D-15 7.07D-09. 12 vectors produced by pass 17 Test12= 1.83D-14 1.04D-09 XBig12= 4.12D-15 4.96D-09. 12 vectors produced by pass 18 Test12= 1.83D-14 1.04D-09 XBig12= 1.76D-15 2.71D-09. 12 vectors produced by pass 19 Test12= 1.83D-14 1.04D-09 XBig12= 6.60D-15 6.36D-09. 10 vectors produced by pass 20 Test12= 1.83D-14 1.04D-09 XBig12= 1.35D-15 3.22D-09. 10 vectors produced by pass 21 Test12= 1.83D-14 1.04D-09 XBig12= 1.86D-15 3.52D-09. 10 vectors produced by pass 22 Test12= 1.83D-14 1.04D-09 XBig12= 6.78D-15 6.15D-09. 10 vectors produced by pass 23 Test12= 1.83D-14 1.04D-09 XBig12= 3.62D-15 4.36D-09. 7 vectors produced by pass 24 Test12= 1.83D-14 1.04D-09 XBig12= 1.81D-15 3.17D-09. 7 vectors produced by pass 25 Test12= 1.83D-14 1.04D-09 XBig12= 1.87D-15 3.28D-09. 7 vectors produced by pass 26 Test12= 1.83D-14 1.04D-09 XBig12= 2.65D-15 4.05D-09. 7 vectors produced by pass 27 Test12= 1.83D-14 1.04D-09 XBig12= 2.75D-15 3.71D-09. 7 vectors produced by pass 28 Test12= 1.83D-14 1.04D-09 XBig12= 2.25D-15 3.41D-09. 7 vectors produced by pass 29 Test12= 1.83D-14 1.04D-09 XBig12= 4.25D-15 5.48D-09. 6 vectors produced by pass 30 Test12= 1.83D-14 1.04D-09 XBig12= 1.23D-15 2.37D-09. 6 vectors produced by pass 31 Test12= 1.83D-14 1.04D-09 XBig12= 7.14D-16 1.89D-09. 6 vectors produced by pass 32 Test12= 1.83D-14 1.04D-09 XBig12= 8.74D-16 2.02D-09. 6 vectors produced by pass 33 Test12= 1.83D-14 1.04D-09 XBig12= 2.18D-15 3.50D-09. 6 vectors produced by pass 34 Test12= 1.83D-14 1.04D-09 XBig12= 7.81D-16 2.42D-09. 6 vectors produced by pass 35 Test12= 1.83D-14 1.04D-09 XBig12= 1.81D-15 3.09D-09. 6 vectors produced by pass 36 Test12= 1.83D-14 1.04D-09 XBig12= 5.67D-16 1.92D-09. 6 vectors produced by pass 37 Test12= 1.83D-14 1.04D-09 XBig12= 6.32D-16 1.81D-09. 6 vectors produced by pass 38 Test12= 1.83D-14 1.04D-09 XBig12= 1.43D-15 2.34D-09. 6 vectors produced by pass 39 Test12= 1.83D-14 1.04D-09 XBig12= 1.06D-15 2.17D-09. 6 vectors produced by pass 40 Test12= 1.83D-14 1.04D-09 XBig12= 6.47D-16 1.72D-09. 6 vectors produced by pass 41 Test12= 1.83D-14 1.04D-09 XBig12= 9.36D-16 2.25D-09. 6 vectors produced by pass 42 Test12= 1.83D-14 1.04D-09 XBig12= 1.08D-15 2.88D-09. 5 vectors produced by pass 43 Test12= 1.83D-14 1.04D-09 XBig12= 8.37D-16 1.70D-09. 5 vectors produced by pass 44 Test12= 1.83D-14 1.04D-09 XBig12= 1.03D-15 2.09D-09. 3 vectors produced by pass 45 Test12= 1.83D-14 1.04D-09 XBig12= 5.01D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1038 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.529 -4.360 132.757 2.411 13.158 113.527 188.412 -7.509 137.166 -0.587 19.801 138.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19004.600S 2024-12-29T11:50:14.000 -10.52263 -10.49929 -10.49176 -10.45768 -10.45406 -10.45342 -10.44718 -10.44287 -10.43407 -10.42860 -1.40920 -1.32686 -1.29806 -1.27003 -1.17246 -1.09518 -1.00436 -0.98961 -0.96649 -0.92593 -0.89377 -0.87782 -0.84693 -0.83505 -0.83186 -0.81944 -0.77487 -0.73962 -0.73209 -0.71537 -0.69618 -0.68687 -0.68467 -0.67849 -0.67274 -0.66195 -0.64301 -0.62388 -0.61965 -0.61602 -0.60305 -0.60011 -0.59316 -0.57377 -0.55891 -0.55328 -0.53143 -0.52908 -0.52407 -0.46895 -0.46287 -0.42669 -0.11740 -0.08122 -0.07129 -0.05221 -0.04288 -0.03247 -0.02192 -0.01779 -0.00598 -0.00172 0.00026 0.00721 0.01341 0.01928 0.02244 0.02516 0.03164 0.03546 0.04510 0.05157 0.05278 0.05955 0.06496 0.06947 0.07172 0.07583 0.08131 0.08515 0.08872 0.09975 0.10349 0.10532 0.11019 0.11109 0.11544 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1.33721 1.34680 1.35864 1.37321 1.38012 1.38926 1.39545 1.40896 1.42490 1.44006 1.44483 1.45367 1.45879 1.47665 1.49288 1.50516 1.52515 1.53922 1.61074 1.61158 1.63752 1.64585 1.66321 1.69778 1.70884 1.72341 1.75109 1.76912 1.80897 1.83083 1.84005 1.85912 1.87605 1.87893 1.89486 1.90588 1.91355 1.92809 1.93142 1.95899 1.97423 1.97711 1.98962 1.99332 2.00804 2.01317 2.01950 2.03070 2.04256 2.05377 2.05805 2.06753 2.09135 2.09675 2.10655 2.12156 2.12787 2.13592 2.14689 2.16501 2.18413 2.20930 2.23796 2.24971 2.25653 2.29646 2.31081 2.32429 2.36815 2.37977 2.38889 2.40075 2.41203 2.43823 2.46271 2.46614 2.49136 2.50992 2.51082 2.51859 2.53430 2.54734 2.56110 2.56620 2.58009 2.59253 2.60965 2.62277 2.62937 2.63521 2.66090 2.67040 2.68547 2.70205 2.71657 2.72405 2.73992 2.74929 2.77183 2.79291 2.80810 2.81539 2.82584 2.84566 2.84900 2.87239 2.91588 2.93165 2.95842 2.97293 3.02019 3.04836 3.06049 3.11773 3.15118 3.17921 3.24078 3.24250 3.24827 3.26328 3.29351 3.35270 3.36305 3.40790 3.41289 3.42025 3.44415 3.45746 3.46699 3.47828 3.51782 3.64444 3.80515 4.11204 4.23064 4.29059 4.31398 4.34699 4.36066 4.39636 4.47250 4.49416 4.56372 4.57461 4.59487 4.61584 4.64899 4.86754 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 27 28 29 30 31 C N O H H C H H O H H C C C C H C H C H H O C H H H O C H H H -0.649982 -0.101085 -0.288836 0.561704 0.401177 -0.232555 0.149976 0.172708 -0.763328 0.424464 0.430114 0.819665 -0.697782 -0.612974 0.220858 0.167673 0.812310 0.193513 -0.467199 0.196439 0.176798 -0.319769 -0.151645 0.162846 0.191640 0.168662 -0.280298 -0.169096 0.153544 0.182989 0.147467 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 19 22 23 27 28 C N O C O C C C C C C O C O C -0.649982 -0.101085 0.674046 0.090129 0.091250 0.819665 -0.530109 -0.419461 0.417297 0.989108 -0.467199 -0.319769 0.371503 -0.280298 0.314905 1.00000 2.07907972e+00 -2.85950096e+00 1.88809713e-01 1.93528913e+02 -4.36011040e+00 1.32756915e+02 2.41129524e+00 1.31575178e+01 1.13526684e+02 -11.3718 -5.5846 -3.7985 0.0005 0.0010 0.0011 32.4090 35.5853 40.1634 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2589 35.5791 40.0743 47.0923 71.8457 93.9983 105.1634 115.4354 144.9255 164.7052 204.2560 208.9257 273.6436 276.4464 306.0819 310.1852 342.2945 365.1620 371.5872 423.7655 435.2836 455.4399 510.1225 532.1306 543.5849 589.9762 624.8905 657.4980 686.4788 706.7489 765.3081 805.0344 843.6590 849.6758 870.6170 988.9634 1005.3005 1013.1042 1026.4332 1029.3102 1080.5968 1113.0118 1155.2473 1167.7756 1180.0999 1187.3420 1190.5304 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