Gaussian 09 GINC-KIMIK2146 EGARCIAP ts EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 27 (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) 166.1125 1 1 AuxInfo=1/0/N:1;3;9;13;14;15;16;18;20;24;2;6;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0803,1.9541,.2027;.9163,2.8577,.1824;-1.1529,2.9831,.2159;-1.6628,2.701,1.1427;-.8162,4.0149,.3545;2.8145,2.0536,.1542;3.2661,2.7385,-.3566;3.1436,2.1302,1.0598;-1.9532,2.8342,-1.068;-1.3588,3.1331,-1.9342;-2.3156,1.8165,-1.2188;-2.8134,3.5063,-1.0034;-.0815,.5084,.19;-1.2799,-.0591,.6495;.9541,-.3049,-.2977;-1.4336,-1.4374,.6345;-2.0863,.5607,1.026;.7778,-1.6817,-.321;1.8744,.1384,-.6549;-.4084,-2.247,.1454;-2.3543,-1.88,.9972;1.5685,-2.3157,-.706;-.5782,-3.6666,.1168;.5951,-4.2762,-.4279;1.4468,-3.9948,.1555;.4857,-5.3404,-.4091;.7308,-3.9494,-1.4377; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18201.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 14 12 1 1 16 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 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 0 2 0 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 3 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 3 13 6 4 5 9 7 8 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.2312 1.6061 1.4548 2.0617 1.0948 1.0942 1.5202 0.9664 0.9666 1.0922 1.0907 1.0936 1.4033 1.4043 1.3869 1.0846 1.3882 1.0822 1.3949 1.0841 1.3943 1.0842 1.43 1.43 1.07 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 4 4 5 2 2 7 3 3 3 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 3 13 13 6 4 5 9 5 9 9 7 8 8 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 92.9409 143.583 123.458 109.8265 101.5053 111.652 109.5467 106.1998 116.3916 111.1837 99.2671 105.6474 106.256 110.8819 112.5264 107.7014 109.0513 107.861 108.6816 119.6032 119.7756 120.6158 119.5367 121.1682 119.2923 119.1172 120.3003 120.5818 119.9437 119.752 120.3029 120.3002 119.5596 120.1402 120.4786 119.7306 119.7902 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 13 2 2 2 13 13 13 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 23 2 2 3 3 3 3 3 3 13 13 13 13 6 6 9 9 9 9 9 9 9 9 9 7 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 24 6 6 4 5 9 4 5 9 14 15 14 15 7 8 10 11 12 10 11 12 10 11 12 8 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 27 -179.9296 -1.6377 -121.349 -8.5732 115.0349 59.8664 172.6422 -63.7498 159.845 -20.9981 -22.1999 156.957 148.4908 -101.6171 -65.2759 57.1662 176.9266 -179.6353 -57.1932 62.5673 58.6071 -178.9508 -59.1903 109.4049 179.8872 -0.7234 0.7375 -179.8731 -179.105 0.5792 0.0432 179.7274 -0.9961 179.4358 179.6029 0.0348 -0.562 179.3399 179.7547 -0.3434 0.4859 -179.227 -179.9484 0.3387 0.3049 -179.9823 -179.5964 0.1164 179.715 0.0 57.4977 177.4977 -62.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 134 162 0.10000e-02 0.10000e-05 F 27 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= 317 RedAO= T EigKep= 1.86D-06 NBF= 317 NBsUse= 316 1.00D-06 EigRej= 8.74D-07 NBFU= 316 Berny optimization. saddle point Step number 31 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00453 0.00067 0.00196 0.00682 0.00807 0.01213 0.01307 0.01397 0.01569 0.01834 0.01888 0.02212 0.02216 0.02401 0.02798 0.02855 0.03019 0.03496 0.03638 0.03756 0.04182 0.04392 0.04643 0.05020 0.06962 0.09214 0.09311 0.09445 0.10468 0.11124 0.11487 0.11842 0.12090 0.12678 0.12883 0.13431 0.14068 0.15895 0.16646 0.17500 0.17930 0.18796 0.19038 0.19163 0.19474 0.20983 0.21666 0.24294 0.29455 0.31469 0.33811 0.34444 0.34608 0.34850 0.35029 0.35143 0.35574 0.35771 0.36884 0.37270 0.37852 0.37977 0.39094 0.39703 0.40223 0.42634 0.43306 0.47441 0.47756 0.51820 0.52790 0.54246 0.54808 0.74785 0.83138 3.212227056e-10 0.00000000e+00 Linear search 1 2 0.00017584 0.00000004 0.00000004 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 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 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 2.35925 2.98354 2.73233 3.67449 2.06852 2.06769 2.87884 1.82887 1.82963 2.06443 2.06182 2.06551 2.66821 2.65618 2.59713 2.04938 2.61519 2.04409 2.66221 2.04781 2.65509 2.04579 2.51195 2.69577 2.06779 2.05569 2.06786 1.68431 2.45580 2.14289 1.92793 1.80575 1.93202 1.92661 1.85228 2.00898 1.93337 1.71380 1.81053 1.85771 1.93515 1.96005 1.88904 1.89851 1.88333 1.89585 2.08885 2.11720 2.07686 2.10420 2.11189 2.06700 2.10643 2.09846 2.07809 2.09714 2.11625 2.06979 2.09133 2.07841 2.11345 2.09013 2.01741 2.17563 2.09231 1.93400 1.83913 1.93201 1.91421 1.92877 1.91370 3.12534 -0.03831 -2.11394 -0.13624 2.01082 1.04427 3.02197 -1.11416 2.78513 -0.38181 -0.38253 2.73372 2.63505 -1.74154 -1.09919 1.02878 3.12152 -3.13496 -1.00699 1.08575 1.04708 -3.10814 -1.01540 1.86774 3.13843 -0.01852 0.02160 -3.13535 -3.12109 -0.00135 -0.00468 3.11507 -0.02046 3.12486 3.13610 -0.00176 -0.01304 3.12508 -3.13304 0.00508 0.00247 -3.13397 3.14042 0.00399 0.01430 -3.13295 -3.12375 0.01219 3.13056 -0.00559 1.06629 3.13555 -1.08003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00001 0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00004 -0.00001 -0.00007 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00016 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00054 0.00059 -0.00041 -0.00042 -0.00042 -0.00033 -0.00034 -0.00035 -0.00036 -0.00037 -0.00037 0.00018 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 0.00007 -0.00001 0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00004 -0.00001 -0.00007 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00016 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00054 0.00059 -0.00041 -0.00042 -0.00042 -0.00033 -0.00034 -0.00035 -0.00036 -0.00037 -0.00037 0.00018 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 2.35920 2.98361 2.73231 3.67490 2.06852 2.06769 2.87883 1.82886 1.82963 2.06442 2.06181 2.06551 2.66821 2.65618 2.59713 2.04938 2.61519 2.04410 2.66222 2.04781 2.65509 2.04579 2.51187 2.69577 2.06780 2.05569 2.06786 1.68421 2.45587 2.14293 1.92791 1.80568 1.93206 1.92659 1.85227 2.00902 1.93339 1.71380 1.81069 1.85772 1.93515 1.96005 1.88903 1.89851 1.88334 1.89585 2.08888 2.11715 2.07688 2.10419 2.11189 2.06700 2.10642 2.09845 2.07811 2.09714 2.11626 2.06978 2.09133 2.07841 2.11344 2.09014 2.01740 2.17563 2.09230 1.93400 1.83912 1.93201 1.91421 1.92877 1.91370 3.12532 -0.03834 -2.11396 -0.13629 2.01081 1.04425 3.02193 -1.11416 2.78516 -0.38179 -0.38251 2.73372 2.63559 -1.74096 -1.09960 1.02836 3.12110 -3.13529 -1.00732 1.08541 1.04672 -3.10851 -1.01577 1.86791 3.13843 -0.01851 0.02161 -3.13533 -3.12109 -0.00135 -0.00469 3.11505 -0.02046 3.12485 3.13609 -0.00178 -0.01303 3.12508 -3.13303 0.00509 0.00246 -3.13399 3.14042 0.00398 0.01431 -3.13293 -3.12373 0.01221 3.13055 -0.00561 1.06626 3.13551 -1.08005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001054 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.078987e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 3 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 3 13 6 4 5 9 7 8 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.2485 1.5788 1.4459 1.9445 1.0946 1.0942 1.5234 0.9678 0.9682 1.0924 1.0911 1.093 1.412 1.4056 1.3743 1.0845 1.3839 1.0817 1.4088 1.0837 1.405 1.0826 1.3293 1.4265 1.0942 1.0878 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 7 3 3 3 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 3 13 13 6 4 5 9 5 9 9 7 8 8 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 96.504 140.7072 122.7783 110.462 103.4616 110.6967 110.3865 106.1278 115.1063 110.774 98.1935 103.7355 106.439 110.8759 112.3029 108.2338 108.7767 107.9066 108.6244 119.6821 121.3067 118.9956 120.5618 121.0023 118.4303 120.6894 120.233 119.0659 120.1574 121.2521 118.5901 119.8243 119.0839 121.0915 119.7558 115.5888 124.6546 119.8803 110.8102 105.3742 110.6959 109.6761 110.5104 109.6468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 13 2 2 2 13 13 13 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 2 2 3 3 3 3 3 3 13 13 13 13 6 6 9 9 9 9 9 9 9 9 9 7 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 6 6 4 5 9 4 5 9 14 15 14 15 7 8 10 11 12 10 11 12 10 11 12 8 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 179.069 -2.1949 -121.1196 -7.8057 115.2113 59.8324 173.1462 -63.8367 159.5765 -21.8759 -21.9172 156.6305 150.9771 -99.7829 -62.9789 58.9447 178.8499 -179.6197 -57.6961 62.2092 59.9931 -178.0833 -58.1781 107.0135 179.8188 -1.0609 1.2375 -179.6422 -178.8253 -0.0771 -0.2679 178.4803 -1.1724 179.0415 179.6851 -0.1011 -0.7471 179.054 -179.5098 0.2913 0.1413 -179.5631 179.9331 0.2286 0.8194 -179.5046 -178.9775 0.6984 179.368 -0.3201 61.094 179.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0160016914 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 0 166.1125 AuxInfo=1/0/N:1;3;9;13;14;15;16;18;20;24;2;6;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0803,1.9541,.2027;.9163,2.8577,.1824;-1.1529,2.9831,.2159;-1.6628,2.701,1.1427;-.8162,4.0149,.3545;2.8145,2.0536,.1542;3.2661,2.7385,-.3566;3.1436,2.1302,1.0598;-1.9532,2.8342,-1.068;-1.3588,3.1331,-1.9342;-2.3156,1.8165,-1.2188;-2.8134,3.5063,-1.0034;-.0815,.5084,.19;-1.2799,-.0591,.6495;.9541,-.3049,-.2977;-1.4336,-1.4374,.6345;-2.0863,.5607,1.026;.7778,-1.6817,-.321;1.8744,.1384,-.6549;-.4084,-2.247,.1454;-2.3543,-1.88,.9972;1.5685,-2.3158,-.706;-.5782,-3.6666,.1168;.5951,-4.2762,-.4279;1.4468,-3.9948,.1555;.4857,-5.3404,-.4091;.7308,-3.9494,-1.4377; 0.000000 1.231152 0.000000 1.606097 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3.072915 2.369036 4.344573 4.729167 4.339266 0.968201 1.550607 0.000000 2.547389 3.186457 1.523418 2.221277 2.168050 4.923336 5.230392 5.479060 0.000000 2.815020 3.165345 2.168028 3.114269 2.517472 4.739857 4.878662 5.431094 1.092448 0.000000 2.802738 3.737007 2.184675 2.588682 3.088376 5.265312 5.698992 5.839171 1.091066 1.775158 0.000000 3.489157 4.018814 2.134835 2.555178 2.466294 5.861413 6.114469 6.357873 1.093020 1.767034 1.773932 0.000000 1.445884 2.538365 2.656128 2.855888 3.542531 3.179467 3.974036 3.578128 3.217372 3.569079 2.946459 4.212442 0.000000 2.471046 3.691569 3.040472 2.814221 4.077612 4.537195 5.353239 4.814225 3.403634 4.064926 2.820974 4.203717 1.411955 0.000000 2.485626 3.190640 3.913836 4.236920 4.688998 2.982119 3.782556 3.468187 4.333038 4.422566 4.004595 5.394462 1.405591 2.427627 0.000000 3.733905 4.914517 4.401583 4.142831 5.448707 5.428200 6.291489 5.686188 4.585535 5.186717 3.808518 5.357066 2.419876 1.374341 2.792612 0.000000 2.706379 3.900245 2.691405 2.166462 3.714635 5.101475 5.862553 5.318827 3.068526 3.954533 2.556259 3.638917 2.178788 1.084483 3.419597 2.117567 0.000000 3.752357 4.559802 5.052083 5.225040 5.928774 4.225697 5.031226 4.616319 5.313360 5.470271 4.750936 6.336418 2.424142 2.796713 1.383900 2.433814 3.881051 0.000000 2.718244 2.999980 4.238354 4.742802 4.820296 2.272408 2.958459 2.903974 4.698277 4.568034 4.559102 5.781636 2.162601 3.412858 1.081688 3.874216 4.324249 2.130660 0.000000 4.245844 5.279080 5.257796 5.193876 6.254726 5.311337 6.168189 5.613935 5.428465 5.807647 4.678582 6.330724 2.800126 2.412226 2.413150 1.408782 3.386486 1.405011 3.389254 0.000000 4.615828 5.826823 5.038600 4.614985 6.096457 6.460113 7.328102 6.670464 5.133275 5.847961 4.279240 5.749174 3.411018 2.146730 3.875943 1.083656 2.453010 3.406367 4.957494 2.149440 0.000000 4.615286 5.260932 5.994726 6.241456 6.812695 4.575058 5.302435 4.975150 6.224424 6.256154 5.684603 7.273627 3.398058 3.879135 2.131590 3.422784 4.963487 1.082584 2.435639 2.171864 4.308808 0.000000 5.571408 6.605459 6.526737 6.396396 7.545597 6.539054 7.394543 6.806155 6.609610 7.001533 5.768403 7.458823 4.126463 3.584057 3.657897 2.317164 4.434088 2.421774 4.543992 1.329268 2.513684 2.725035 0.000000 6.471084 7.372915 7.593761 7.576934 8.567071 6.968502 7.770708 7.252624 7.669025 7.915597 6.864007 8.586738 5.047495 4.795367 4.222495 3.647129 5.734801 2.840051 4.871716 2.385655 3.939938 2.559875 1.426538 0.000000 6.481648 7.263111 7.741655 7.722211 8.645844 6.616928 7.428598 6.799279 8.005521 8.234067 7.306295 8.968166 5.109118 5.039918 4.152825 4.025507 6.022672 2.830542 4.671693 2.715327 4.445238 2.359398 2.083622 1.094229 0.000000 7.442685 8.390527 8.486709 8.397681 9.489360 8.035642 8.849666 8.290381 8.515254 8.812808 7.649703 9.380532 6.003234 5.587208 5.271499 4.323994 6.441510 3.896710 5.954231 3.239958 4.370804 3.643190 2.010277 1.087824 1.783893 0.000000 6.485630 7.339340 7.618136 7.748306 8.576717 6.903551 7.618787 7.316742 7.538941 7.648063 6.733182 8.483983 5.117150 5.034717 4.168954 4.020606 6.012968 2.843796 4.687494 2.718858 4.435544 2.372355 2.082252 1.094265 1.798283 1.783600 0.000000 1.3836049 0.4299195 0.3478958 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= 316 316 316 316 316 MxSgAt= 27 MxSgA2= 27. 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= 317 RedAO= T EigKep= 1.07D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 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= 316 316 316 316 316 MxSgAt= 27 MxSgA2= 27. 1 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2952789426 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2556600289. 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.53D-14 1.19D-09 XBig12= 1.87D-01 1.17D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.53D-14 1.19D-09 XBig12= 3.52D-02 6.25D-02. 78 vectors produced by pass 2 Test12= 1.53D-14 1.19D-09 XBig12= 1.41D-03 6.28D-03. 78 vectors produced by pass 3 Test12= 1.53D-14 1.19D-09 XBig12= 1.40D-05 4.40D-04. 78 vectors produced by pass 4 Test12= 1.53D-14 1.19D-09 XBig12= 9.12D-08 2.88D-05. 78 vectors produced by pass 5 Test12= 1.53D-14 1.19D-09 XBig12= 5.21D-10 2.12D-06. 76 vectors produced by pass 6 Test12= 1.53D-14 1.19D-09 XBig12= 4.99D-12 1.59D-07. 53 vectors produced by pass 7 Test12= 1.53D-14 1.19D-09 XBig12= 2.33D-13 4.88D-08. 26 vectors produced by pass 8 Test12= 1.53D-14 1.19D-09 XBig12= 8.23D-15 8.02D-09. 8 vectors produced by pass 9 Test12= 1.53D-14 1.19D-09 XBig12= 1.51D-16 1.32D-09. 2 vectors produced by pass 10 Test12= 1.53D-14 1.19D-09 XBig12= 1.92D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 633 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 168.072 6.362 188.806 -13.883 2.797 99.233 1.04974148e+00 2.39924177e+00 1.19715023e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 7 6 1 1 8 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 -0.001584289 -0.006278239 0.000059984 0.000798673 0.002874497 -0.000330609 0.000445311 -0.000204472 0.000235629 -0.000077342 0.000082697 -0.000054503 -0.000067966 -0.000026572 0.000037961 0.000775062 -0.000377684 -0.000141250 -0.000158546 -0.000065593 0.000172533 -0.000114925 0.000084980 -0.000082585 0.000002538 0.000332284 0.000192386 -0.000020411 -0.000096906 -0.000038710 0.000073564 -0.000066167 0.000070583 -0.000005973 0.000017488 -0.000091756 0.003034898 0.009263384 -0.000727062 0.001136921 -0.009440803 -0.001321810 -0.004398468 -0.003664802 0.002113303 -0.008763871 0.002527398 0.003458065 -0.000370397 -0.001242688 -0.000008900 0.008535053 0.011756544 -0.003255693 -0.000044764 -0.000768384 -0.000246407 -0.003641924 -0.053598364 -0.002475126 0.000886068 -0.001966901 -0.000317751 -0.001131100 0.010381820 0.000812382 0.011247943 0.060913042 0.000151998 -0.015061212 -0.006228239 0.006424292 0.013967827 -0.002205807 0.009860245 -0.007754228 -0.012360799 0.002937412 0.002291556 0.000358288 -0.017434612 0.060913042 0.010289017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.191363214160 -594.191364125324 -0.000000911163 -594.191364174230 -0.000000048906 -594.191364178604 -0.000000004374 -594.191364180284 -0.000000001679 -594.191364180373 -0.000000000089 -594.191364180422 -0.000000000049 -594.191364180440 -0.000000000018 -594.191364180422 0.000000000017 -594.191364180442 -0.000000000020 -594.191364180436 0.000000000006 -594.191364180440 -0.000000000004 -594.191364180 12 5.887689968600e+02 -2.915665678199e+03 9.586307197753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2556917146. IVT= 325777 IEndB= 325777 NGot= 2952790016 MDV= 411951428 LenX= 411951428 LenY= 411850498 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT46455.900S Mon Dec 9 23:59:23 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 13 14 15 16 18 20 23 24 C N C O C C C C C C C O C -0.953847 0.042917 0.264425 0.216446 0.129520 1.139497 -0.180610 0.560364 -0.237007 0.355836 -0.368759 -0.312014 0.343232 1.00000 -10.49921 -10.47678 -10.46378 -10.46347 -10.46317 -10.44383 -10.43982 -10.43730 -1.33830 -1.31287 -1.22941 -1.10974 -1.03206 -1.01156 -0.99888 -0.93928 -0.89249 -0.86122 -0.84603 -0.83511 -0.79528 -0.76478 -0.74270 -0.72398 -0.70072 -0.69917 -0.68601 -0.68243 -0.66715 -0.65643 -0.64796 -0.63423 -0.62559 -0.61193 -0.60239 -0.59324 -0.58784 -0.57729 -0.57033 -0.54394 -0.53893 -0.47940 -0.43990 -0.19308 -0.14123 -0.08227 -0.06673 -0.04163 -0.03278 -0.02838 -0.02406 -0.01337 -0.01121 -0.00135 0.00367 0.00865 0.01468 0.01762 0.02627 0.03362 0.03513 0.04115 0.04650 0.04868 0.05902 0.06444 0.06654 0.07359 0.07747 0.08049 0.08465 0.09361 0.10074 0.10431 0.10674 0.11251 0.11532 0.11695 0.12178 0.12383 0.12590 0.13309 0.14263 0.14786 0.14925 0.15818 0.16338 0.16866 0.17515 0.17819 0.18443 0.18866 0.19464 0.19654 0.20302 0.20780 0.20992 0.21287 0.21558 0.22150 0.22882 0.23518 0.23691 0.24515 0.25084 0.25304 0.26604 0.26756 0.27542 0.28203 0.29076 0.29451 0.30127 0.30577 0.31927 0.32374 0.33276 0.33786 0.36938 0.37530 0.38355 0.42007 0.43499 0.46969 0.52171 0.56582 0.56837 0.60023 0.62046 0.63447 0.63904 0.64719 0.65453 0.66022 0.66317 0.67010 0.67944 0.69220 0.71084 0.71546 0.72123 0.73620 0.74455 0.75604 0.76710 0.79734 0.81827 0.83642 0.85166 0.86213 0.88680 0.90155 0.90235 0.90962 0.92386 0.93525 0.94008 0.94312 0.94781 0.96153 0.97669 0.99128 0.99470 1.00698 1.01608 1.02805 1.04977 1.05842 1.07189 1.08857 1.09058 1.09952 1.11089 1.13124 1.14346 1.16775 1.17232 1.17759 1.18299 1.19381 1.21546 1.22932 1.25295 1.25623 1.26764 1.28747 1.30949 1.32672 1.34130 1.35329 1.36982 1.37526 1.38844 1.41954 1.44055 1.45024 1.47450 1.49890 1.52791 1.56568 1.57873 1.63491 1.63897 1.66021 1.68537 1.70208 1.73931 1.74671 1.77257 1.79651 1.82468 1.84475 1.85127 1.86969 1.88728 1.89368 1.91786 1.92733 1.93823 1.95030 1.95679 1.98489 1.99493 2.00283 2.00835 2.03776 2.04664 2.05965 2.06971 2.08354 2.10089 2.10754 2.12454 2.13770 2.16977 2.17262 2.18692 2.20459 2.23091 2.23794 2.26086 2.28744 2.29989 2.34209 2.36114 2.36790 2.39281 2.41419 2.41704 2.44154 2.45047 2.46900 2.47959 2.50452 2.51661 2.53368 2.55304 2.55411 2.55752 2.57448 2.58041 2.60281 2.63778 2.64072 2.66419 2.67804 2.69862 2.70510 2.72191 2.73225 2.77327 2.79206 2.80120 2.82313 2.82785 2.83716 2.85662 2.89485 2.94764 2.99823 3.03058 3.06345 3.15435 3.17194 3.23544 3.23977 3.25900 3.27935 3.30419 3.34969 3.37004 3.39229 3.40395 3.45262 3.45474 3.46964 3.48914 3.51498 3.80083 4.09156 4.23579 4.26722 4.31282 4.35436 4.37236 4.39592 4.46717 4.47389 4.57654 4.59309 4.65287 4.86492 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 C N C H H O H H C H H H C C C C H C H C H H O C H H H -1.043383 0.017259 -0.137764 0.210583 0.234817 -0.557183 0.426674 0.428916 -0.482215 0.196568 0.190298 0.206508 1.303301 -0.502622 -0.627644 0.036325 0.162892 0.732878 0.195493 -0.448288 0.200539 0.178961 -0.309607 -0.149432 0.169515 0.195642 0.170967 1.00000 1.34678511e+00 1.88832570e+00 1.70742835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4232 4.7996 0.4340 5.9113 -47.1118 -28.8125 -72.4992 2.1539 0.0430 4.6818 2.3627 20.6620 -23.0247 2.1539 0.0430 4.6818 58.9095 -22.2835 2.7260 39.8811 63.4476 11.9273 7.7183 7.8768 -12.2646 10.6924 -614.6226 -2187.7882 -205.4244 195.3319 17.2993 -18.6877 49.0566 7.3104 1.4897 -412.9585 -144.9836 -492.8952 7.2364 1.8129 19.9627 0 -594.1913642 8.051E-9 3.969E-6 1.7566051,15.3617148,-17.1183199,1.6013799,0.0319763,3.4808346 C01 [X(C10H14N1O2)] 1.3014198 1.8346399 0.184068 0.000000680 0.000000779 -0.000002102 0.000005774 -0.000002260 -0.000004137 0.000005511 0.000001480 -0.000000893 0.000004885 0.000003664 -0.000000364 0.000005629 0.000001436 -0.000001942 0.000002002 -0.000003000 -0.000005382 0.000003738 -0.000004383 -0.000006093 0.000004122 -0.000003349 -0.000005353 0.000001734 0.000002645 -0.000000055 0.000001730 -0.000000124 -0.000000824 0.000001374 0.000002057 0.000001304 0.000003175 0.000002566 0.000000663 0.000001813 0.000000570 0.000001055 0.000000946 0.000001624 0.000000734 -0.000001083 -0.000001856 -0.000000820 -0.000002017 0.000001163 0.000002837 0.000001951 0.000002822 0.000002259 -0.000002673 -0.000002374 0.000000482 -0.000000378 -0.000002891 -0.000002765 -0.000004786 -0.000014145 0.000000788 -0.000001095 0.000003235 0.000004344 -0.000003805 -0.000003934 -0.000000778 -0.000003922 0.000016610 0.000005705 -0.000005575 0.000002196 0.000002545 -0.000004746 -0.000002161 0.000002549 -0.000008115 -0.000000594 0.000004689 -0.000006868 -0.000001775 0.000001550 166.1125 AuxInfo=1/0/N:1;3;9;13;14;15;16;18;20;24;2;6;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.095,2.0124,.1994;.9581,2.9145,.1931;-1.1618,2.9676,.2288;-1.6824,2.6756,1.1464;-.8538,4.0077,.3719;2.7443,2.1462,.1862;3.1997,2.8601,-.2825;3.0231,2.2044,1.1116;-1.9737,2.8158,-1.0513;-1.3879,3.1189,-1.9221;-2.3226,1.7929,-1.2015;-2.8431,3.4749,-.985;-.0177,.5713,.1684;-1.2037,-.0473,.6205;1.0214,-.2319,-.3327;-1.3316,-1.4154,.5955;-2.028,.5414,1.0079;.8903,-1.6088,-.3788;1.9288,.2224,-.7071;-.2859,-2.215,.0937;-2.2307,-1.9027,.954;1.7007,-2.2013,-.7841;-.5095,-3.5253,.1037;.4832,-4.4195,-.3964;1.409,-4.3346,.1806;.0636,-5.4153,-.2713;.674,-4.2313,-1.4573; Gaussian 09 GINC-KIMIK2146 EGARCIAP ts EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.1125 AuxInfo=1/0/N:1;3;9;13;14;15;16;18;20;24;2;6;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.095,2.0124,.1994;.9581,2.9145,.1931;-1.1618,2.9676,.2288;-1.6824,2.6756,1.1464;-.8538,4.0077,.3719;2.7443,2.1462,.1862;3.1997,2.8601,-.2825;3.0231,2.2044,1.1116;-1.9737,2.8157,-1.0513;-1.3879,3.1189,-1.9221;-2.3226,1.7929,-1.2015;-2.8431,3.4749,-.985;-.0177,.5713,.1684;-1.2037,-.0473,.6205;1.0214,-.2319,-.3327;-1.3316,-1.4154,.5955;-2.028,.5414,1.0079;.8903,-1.6088,-.3788;1.9288,.2224,-.7071;-.2859,-2.215,.0937;-2.2307,-1.9027,.954;1.7007,-2.2013,-.7841;-.5095,-3.5253,.1037;.4832,-4.4195,-.3964;1.409,-4.3346,.1806;.0636,-5.4153,-.2713;.674,-4.2313,-1.4573; ts Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 14 12 1 1 16 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 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 0 2 0 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -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 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18202.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 3 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 3 13 6 4 5 9 7 8 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.2485 1.5788 1.4459 1.9445 1.0946 1.0942 1.5234 0.9678 0.9682 1.0924 1.0911 1.093 1.412 1.4056 1.3743 1.0845 1.3839 1.0817 1.4088 1.0837 1.405 1.0826 1.3293 1.4265 1.0942 1.0878 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 4 4 5 2 2 7 3 3 3 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 3 13 13 6 4 5 9 5 9 9 7 8 8 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 96.504 140.7072 122.7783 110.462 103.4616 110.6967 110.3865 106.1278 115.1063 110.774 98.1935 103.7355 106.439 110.8759 112.3029 108.2338 108.7767 107.9066 108.6244 119.6821 121.3067 118.9956 120.5618 121.0023 118.4303 120.6894 120.233 119.0659 120.1574 121.2521 118.5901 119.8243 119.0839 121.0915 119.7558 115.5888 124.6546 119.8803 110.8102 105.3742 110.6959 109.6761 110.5104 109.6468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 13 2 2 2 13 13 13 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 23 2 2 3 3 3 3 3 3 13 13 13 13 6 6 9 9 9 9 9 9 9 9 9 7 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 24 6 6 4 5 9 4 5 9 14 15 14 15 7 8 10 11 12 10 11 12 10 11 12 8 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 27 179.069 -2.1949 -121.1196 -7.8057 115.2113 59.8324 173.1462 -63.8367 159.5765 -21.8759 -21.9172 156.6305 150.9771 -99.7829 -62.9789 58.9447 178.8499 -179.6197 -57.6961 62.2092 59.9931 -178.0833 -58.1781 107.0135 179.8188 -1.0609 1.2375 -179.6422 -178.8253 -0.0771 -0.2679 178.4803 -1.1724 179.0415 179.6851 -0.1011 -0.7471 179.054 -179.5098 0.2913 0.1413 -179.5631 179.9331 0.2286 0.8194 -179.5046 -178.9775 0.6984 179.368 -0.3201 61.094 179.6536 -61.8809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00535 0.00139 0.00258 0.00535 0.00736 0.01093 0.01286 0.01511 0.01656 0.01851 0.02006 0.02099 0.02147 0.02344 0.02392 0.02835 0.03021 0.03414 0.03465 0.03925 0.04359 0.04493 0.04633 0.05614 0.07251 0.08655 0.08910 0.10341 0.10790 0.11408 0.11996 0.12282 0.12441 0.12810 0.13235 0.13647 0.14301 0.16393 0.16503 0.18083 0.18664 0.19149 0.19427 0.19528 0.19942 0.22200 0.23046 0.23657 0.28948 0.31293 0.34019 0.34277 0.34314 0.34673 0.34871 0.35096 0.35178 0.35654 0.35779 0.36010 0.36957 0.37378 0.37687 0.38071 0.38748 0.42377 0.43958 0.46516 0.48264 0.53150 0.53638 0.54184 0.57560 0.59576 0.78082 R4 A1 D10 D12 A2 1 -0.77902 0.24422 -0.23047 -0.22127 -0.19707 D9 D11 R2 D14 D13 Angle between quadratic step and forces= 85.25 degrees. 1 2 0.00006578 0.00000000 0.00000000 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 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 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 2.35925 2.98354 2.73233 3.67449 2.06852 2.06769 2.87884 1.82887 1.82963 2.06443 2.06182 2.06551 2.66821 2.65618 2.59713 2.04938 2.61519 2.04409 2.66221 2.04781 2.65509 2.04579 2.51195 2.69577 2.06779 2.05569 2.06786 1.68431 2.45580 2.14289 1.92793 1.80575 1.93202 1.92661 1.85228 2.00898 1.93337 1.71380 1.81053 1.85771 1.93515 1.96005 1.88904 1.89851 1.88333 1.89585 2.08885 2.11720 2.07686 2.10420 2.11189 2.06700 2.10643 2.09846 2.07809 2.09714 2.11625 2.06979 2.09133 2.07841 2.11345 2.09013 2.01741 2.17563 2.09231 1.93400 1.83913 1.93201 1.91421 1.92877 1.91370 3.12534 -0.03831 -2.11394 -0.13624 2.01082 1.04427 3.02197 -1.11416 2.78513 -0.38181 -0.38253 2.73372 2.63505 -1.74154 -1.09919 1.02878 3.12152 -3.13496 -1.00699 1.08575 1.04708 -3.10814 -1.01540 1.86774 3.13843 -0.01852 0.02160 -3.13535 -3.12109 -0.00135 -0.00468 3.11507 -0.02046 3.12486 3.13610 -0.00176 -0.01304 3.12508 -3.13304 0.00508 0.00247 -3.13397 3.14042 0.00399 0.01430 -3.13295 -3.12375 0.01219 3.13056 -0.00559 1.06629 3.13555 -1.08003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00006 0.00006 0.00005 0.00012 0.00012 -0.00010 -0.00011 -0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00007 0.00007 0.00007 -0.00003 0.00004 -0.00001 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00006 0.00006 0.00005 0.00012 0.00012 -0.00010 -0.00011 -0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00007 0.00007 0.00007 2.35923 2.98358 2.73231 3.67473 2.06852 2.06769 2.87884 1.82886 1.82963 2.06443 2.06181 2.06551 2.66821 2.65618 2.59713 2.04938 2.61519 2.04410 2.66222 2.04781 2.65509 2.04579 2.51192 2.69577 2.06780 2.05569 2.06786 1.68424 2.45585 2.14291 1.92792 1.80571 1.93204 1.92660 1.85227 2.00900 1.93338 1.71380 1.81055 1.85771 1.93515 1.96005 1.88903 1.89851 1.88333 1.89585 2.08886 2.11718 2.07687 2.10420 2.11189 2.06700 2.10642 2.09846 2.07810 2.09714 2.11626 2.06978 2.09133 2.07841 2.11344 2.09014 2.01740 2.17563 2.09230 1.93400 1.83912 1.93201 1.91421 1.92878 1.91370 3.12534 -0.03831 -2.11396 -0.13627 2.01080 1.04425 3.02193 -1.11418 2.78520 -0.38175 -0.38246 2.73377 2.63516 -1.74142 -1.09929 1.02867 3.12141 -3.13502 -1.00706 1.08568 1.04700 -3.10822 -1.01548 1.86776 3.13843 -0.01852 0.02160 -3.13535 -3.12109 -0.00134 -0.00468 3.11507 -0.02046 3.12486 3.13610 -0.00177 -0.01304 3.12508 -3.13304 0.00508 0.00246 -3.13398 3.14043 0.00398 0.01430 -3.13293 -3.12374 0.01220 3.13054 -0.00562 1.06636 3.13561 -1.07996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000252 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.016341e-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 1 1 1 2 3 3 3 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 3 13 6 4 5 9 7 8 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.2485 1.5788 1.4459 1.9445 1.0946 1.0942 1.5234 0.9678 0.9682 1.0924 1.0911 1.093 1.412 1.4056 1.3743 1.0845 1.3839 1.0817 1.4088 1.0837 1.405 1.0826 1.3293 1.4265 1.0942 1.0878 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 7 3 3 3 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 3 13 13 6 4 5 9 5 9 9 7 8 8 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 96.504 140.7072 122.7783 110.462 103.4616 110.6967 110.3865 106.1278 115.1063 110.774 98.1935 103.7355 106.439 110.8759 112.3029 108.2338 108.7767 107.9066 108.6244 119.6821 121.3067 118.9956 120.5618 121.0023 118.4303 120.6894 120.233 119.0659 120.1574 121.2521 118.5901 119.8243 119.0839 121.0915 119.7558 115.5888 124.6546 119.8803 110.8102 105.3742 110.6959 109.6761 110.5104 109.6468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 13 2 2 2 13 13 13 2 2 3 3 1 1 1 1 1 4 4 4 5 5 5 2 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 2 2 3 3 3 3 3 3 13 13 13 13 6 6 9 9 9 9 9 9 9 9 9 7 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 6 6 4 5 9 4 5 9 14 15 14 15 7 8 10 11 12 10 11 12 10 11 12 8 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 179.069 -2.1949 -121.1196 -7.8057 115.2113 59.8324 173.1462 -63.8367 159.5765 -21.8759 -21.9172 156.6305 150.9771 -99.7829 -62.9789 58.9447 178.8499 -179.6197 -57.6961 62.2092 59.9931 -178.0833 -58.1781 107.0135 179.8188 -1.0609 1.2375 -179.6422 -178.8253 -0.0771 -0.2679 178.4803 -1.1724 179.0415 179.6851 -0.1011 -0.7471 179.054 -179.5098 0.2913 0.1413 -179.5631 179.9331 0.2286 0.8194 -179.5046 -178.9775 0.6984 179.368 -0.3201 61.094 179.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 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 -0.0163133374 0.000000 1.248463 0.000000 1.578821 2.120820 0.000000 2.120257 2.817390 1.094615 0.000000 2.216068 2.123620 1.094172 1.749511 0.000000 2.652707 1.944454 3.991731 4.560426 4.055309 0.000000 3.254196 2.292142 4.392641 5.090177 4.263276 0.967794 0.000000 3.072915 2.369036 4.344573 4.729167 4.339266 0.968201 1.550607 0.000000 2.547389 3.186457 1.523418 2.221277 2.168050 4.923336 5.230392 5.479060 0.000000 2.815020 3.165345 2.168028 3.114269 2.517472 4.739857 4.878662 5.431094 1.092448 0.000000 2.802738 3.737007 2.184675 2.588682 3.088376 5.265312 5.698992 5.839171 1.091066 1.775158 0.000000 3.489157 4.018814 2.134835 2.555178 2.466294 5.861413 6.114469 6.357873 1.093020 1.767034 1.773932 0.000000 1.445884 2.538365 2.656128 2.855888 3.542531 3.179467 3.974036 3.578128 3.217372 3.569079 2.946459 4.212442 0.000000 2.471046 3.691569 3.040472 2.814221 4.077612 4.537195 5.353239 4.814225 3.403634 4.064926 2.820974 4.203717 1.411955 0.000000 2.485626 3.190640 3.913836 4.236920 4.688998 2.982119 3.782556 3.468187 4.333038 4.422566 4.004595 5.394462 1.405591 2.427627 0.000000 3.733905 4.914517 4.401583 4.142831 5.448707 5.428200 6.291489 5.686188 4.585535 5.186717 3.808518 5.357066 2.419876 1.374341 2.792612 0.000000 2.706379 3.900245 2.691405 2.166462 3.714635 5.101475 5.862553 5.318827 3.068526 3.954533 2.556259 3.638917 2.178788 1.084483 3.419597 2.117567 0.000000 3.752357 4.559802 5.052083 5.225040 5.928774 4.225697 5.031226 4.616319 5.313360 5.470271 4.750936 6.336418 2.424142 2.796713 1.383900 2.433814 3.881051 0.000000 2.718244 2.999980 4.238354 4.742802 4.820296 2.272408 2.958459 2.903974 4.698277 4.568034 4.559102 5.781636 2.162601 3.412858 1.081688 3.874216 4.324249 2.130660 0.000000 4.245844 5.279080 5.257796 5.193876 6.254726 5.311337 6.168189 5.613935 5.428465 5.807647 4.678582 6.330724 2.800126 2.412226 2.413150 1.408782 3.386486 1.405011 3.389254 0.000000 4.615828 5.826823 5.038600 4.614985 6.096457 6.460113 7.328102 6.670464 5.133275 5.847961 4.279240 5.749174 3.411018 2.146730 3.875943 1.083656 2.453010 3.406367 4.957494 2.149440 0.000000 4.615286 5.260932 5.994726 6.241456 6.812695 4.575058 5.302435 4.975150 6.224424 6.256154 5.684603 7.273627 3.398058 3.879135 2.131590 3.422784 4.963487 1.082584 2.435639 2.171864 4.308808 0.000000 5.571408 6.605459 6.526737 6.396396 7.545597 6.539054 7.394543 6.806155 6.609610 7.001533 5.768403 7.458823 4.126463 3.584057 3.657897 2.317164 4.434088 2.421774 4.543992 1.329268 2.513684 2.725035 0.000000 6.471084 7.372915 7.593761 7.576934 8.567071 6.968502 7.770708 7.252624 7.669025 7.915597 6.864007 8.586738 5.047495 4.795367 4.222495 3.647129 5.734801 2.840051 4.871716 2.385655 3.939938 2.559875 1.426538 0.000000 6.481648 7.263111 7.741655 7.722211 8.645844 6.616928 7.428598 6.799279 8.005521 8.234067 7.306295 8.968166 5.109118 5.039918 4.152825 4.025507 6.022672 2.830542 4.671693 2.715327 4.445238 2.359398 2.083622 1.094229 0.000000 7.442685 8.390527 8.486709 8.397681 9.489360 8.035642 8.849666 8.290381 8.515254 8.812808 7.649703 9.380532 6.003234 5.587208 5.271499 4.323994 6.441510 3.896710 5.954231 3.239958 4.370804 3.643190 2.010277 1.087824 1.783893 0.000000 6.485630 7.339340 7.618136 7.748306 8.576717 6.903551 7.618787 7.316742 7.538941 7.648063 6.733182 8.483983 5.117150 5.034717 4.168954 4.020606 6.012968 2.843796 4.687494 2.718858 4.435544 2.372355 2.082252 1.094265 1.798283 1.783600 0.000000 1.3836049 0.4299195 0.3478958 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= 317 RedAO= T EigKep= 1.07D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 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= 316 316 316 316 316 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -594.191364180396 -594.191364180431 -0.000000000035 -594.191364180 2 5.887689968600e+02 -2.915665678053e+03 9.586307196298e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2556917146. IVT= 325777 IEndB= 325777 NGot= 2952790016 MDV= 411951428 LenX= 411951428 LenY= 411850498 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2952789425 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2556600305. 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.54D-14 1.19D-09 XBig12= 1.05D+02 7.40D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.54D-14 1.19D-09 XBig12= 1.18D+01 4.91D-01. 81 vectors produced by pass 2 Test12= 1.54D-14 1.19D-09 XBig12= 2.72D-01 6.24D-02. 81 vectors produced by pass 3 Test12= 1.54D-14 1.19D-09 XBig12= 2.67D-03 6.45D-03. 81 vectors produced by pass 4 Test12= 1.54D-14 1.19D-09 XBig12= 1.84D-05 3.57D-04. 81 vectors produced by pass 5 Test12= 1.54D-14 1.19D-09 XBig12= 1.11D-07 3.00D-05. 79 vectors produced by pass 6 Test12= 1.54D-14 1.19D-09 XBig12= 6.57D-10 2.15D-06. 26 vectors produced by pass 7 Test12= 1.54D-14 1.19D-09 XBig12= 5.00D-12 2.04D-07. 22 vectors produced by pass 8 Test12= 1.54D-14 1.19D-09 XBig12= 4.37D-13 6.30D-08. 21 vectors produced by pass 9 Test12= 1.54D-14 1.19D-09 XBig12= 4.60D-14 2.14D-08. 15 vectors produced by pass 10 Test12= 1.54D-14 1.19D-09 XBig12= 2.73D-15 5.71D-09. 7 vectors produced by pass 11 Test12= 1.54D-14 1.19D-09 XBig12= 3.93D-16 2.98D-09. 3 vectors produced by pass 12 Test12= 1.54D-14 1.19D-09 XBig12= 2.99D-16 1.36D-09. 1 vectors produced by pass 13 Test12= 1.54D-14 1.19D-09 XBig12= 4.68D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 660 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.301 0.671 197.132 -5.980 3.332 85.206 165.850 7.164 193.502 -13.125 3.284 99.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6343.200S 2024-12-10T00:08:14.000 -10.49921 -10.47678 -10.46378 -10.46347 -10.46317 -10.44383 -10.43982 -10.43730 -1.33830 -1.31287 -1.22941 -1.10974 -1.03206 -1.01156 -0.99888 -0.93928 -0.89249 -0.86122 -0.84603 -0.83511 -0.79528 -0.76478 -0.74270 -0.72398 -0.70072 -0.69917 -0.68601 -0.68243 -0.66715 -0.65643 -0.64796 -0.63423 -0.62559 -0.61193 -0.60239 -0.59324 -0.58784 -0.57729 -0.57033 -0.54394 -0.53893 -0.47940 -0.43990 -0.19308 -0.14123 -0.08227 -0.06673 -0.04163 -0.03278 -0.02838 -0.02406 -0.01337 -0.01121 -0.00135 0.00367 0.00865 0.01468 0.01762 0.02627 0.03362 0.03513 0.04115 0.04650 0.04868 0.05902 0.06444 0.06654 0.07359 0.07747 0.08049 0.08465 0.09361 0.10074 0.10431 0.10674 0.11251 0.11532 0.11695 0.12178 0.12383 0.12590 0.13309 0.14263 0.14786 0.14925 0.15818 0.16338 0.16866 0.17515 0.17819 0.18443 0.18866 0.19464 0.19654 0.20302 0.20780 0.20992 0.21287 0.21558 0.22150 0.22882 0.23518 0.23691 0.24515 0.25084 0.25304 0.26604 0.26756 0.27542 0.28203 0.29076 0.29451 0.30127 0.30577 0.31927 0.32374 0.33276 0.33786 0.36938 0.37530 0.38355 0.42007 0.43499 0.46969 0.52171 0.56582 0.56837 0.60023 0.62046 0.63447 0.63904 0.64719 0.65453 0.66022 0.66317 0.67010 0.67944 0.69220 0.71084 0.71546 0.72123 0.73620 0.74455 0.75604 0.76710 0.79734 0.81827 0.83642 0.85166 0.86213 0.88680 0.90155 0.90235 0.90962 0.92386 0.93525 0.94008 0.94312 0.94781 0.96153 0.97669 0.99128 0.99470 1.00698 1.01608 1.02805 1.04977 1.05842 1.07189 1.08857 1.09058 1.09952 1.11089 1.13124 1.14346 1.16775 1.17232 1.17759 1.18299 1.19381 1.21546 1.22932 1.25295 1.25623 1.26764 1.28747 1.30949 1.32672 1.34130 1.35329 1.36982 1.37526 1.38844 1.41954 1.44055 1.45024 1.47450 1.49890 1.52791 1.56568 1.57873 1.63491 1.63897 1.66021 1.68537 1.70208 1.73931 1.74671 1.77257 1.79651 1.82468 1.84475 1.85127 1.86969 1.88728 1.89368 1.91786 1.92733 1.93823 1.95030 1.95679 1.98489 1.99493 2.00283 2.00835 2.03776 2.04664 2.05965 2.06971 2.08354 2.10089 2.10754 2.12454 2.13770 2.16977 2.17262 2.18692 2.20459 2.23091 2.23794 2.26086 2.28744 2.29989 2.34209 2.36114 2.36790 2.39281 2.41419 2.41704 2.44154 2.45047 2.46900 2.47959 2.50452 2.51661 2.53368 2.55304 2.55411 2.55752 2.57448 2.58041 2.60281 2.63778 2.64072 2.66419 2.67804 2.69862 2.70510 2.72191 2.73225 2.77327 2.79206 2.80120 2.82313 2.82785 2.83716 2.85662 2.89485 2.94764 2.99823 3.03058 3.06345 3.15435 3.17194 3.23544 3.23977 3.25900 3.27935 3.30419 3.34969 3.37004 3.39229 3.40395 3.45262 3.45474 3.46964 3.48914 3.51498 3.80083 4.09156 4.23579 4.26722 4.31282 4.35436 4.37236 4.39592 4.46717 4.47389 4.57654 4.59309 4.65287 4.86492 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 C N C H H O H H C H H H C C C C H C H C H H O C H H H -1.043383 0.017259 -0.137764 0.210583 0.234817 -0.557183 0.426674 0.428916 -0.482215 0.196568 0.190298 0.206508 1.303301 -0.502622 -0.627644 0.036325 0.162892 0.732878 0.195493 -0.448288 0.200539 0.178961 -0.309607 -0.149432 0.169515 0.195642 0.170967 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 13 14 15 16 18 20 23 24 C N C O C C C C C C C O C -1.043383 0.017259 0.307636 0.298407 0.111159 1.303301 -0.339730 -0.432151 0.236864 0.911840 -0.448288 -0.309607 0.386692 1.00000 1.34678509e+00 1.88832567e+00 1.70742849e-01 1.44301223e+02 6.71129014e-01 1.97131574e+02 -5.98040858e+00 3.33231375e+00 8.52060815e+01 -97.0201 -13.5355 -5.6598 -0.0002 0.0004 0.0005 6.8763 59.3302 70.4971 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 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 -97.0178 59.1695 70.4853 111.2593 126.5258 148.6984 159.5723 163.6536 179.6440 228.9884 252.1880 285.3970 305.4837 335.8384 342.0935 403.1848 426.5248 503.7173 519.6796 535.5777 637.4399 646.7835 661.9872 664.8454 704.3381 734.0578 790.3505 832.2517 837.7701 863.9325 885.7404 982.8276 992.0581 1005.2590 1029.4263 1073.5620 1076.4619 1084.5417 1183.7321 1190.4541 1216.1461 1224.4214 1246.8114 1269.8639 1327.2535 1359.8290 1363.1238 1387.5718 1429.7339 1487.1638 1490.5062 1495.1963 1503.0694 1508.9750 1512.9801 1522.3898 1580.1089 1628.2263 1636.4924 1671.1311 1791.9031 3064.1873 3084.8739 3101.6012 3147.0567 3150.6946 3169.8208 3192.1344 3211.1554 3247.3606 3264.0088 3269.0416 3287.6268 3804.9140 3919.1518 5.6026 3.6853 3.7421 3.0578 3.3456 2.0419 1.0816 1.7254 3.0465 2.0013 1.8314 3.3207 2.8971 3.8460 4.0382 4.5307 3.0490 3.9195 2.8367 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