Gaussian 09 GINC-KIMIK2088 EGARCIAP ts EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 19 19 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 94.0483 1 1 AuxInfo=1/0/N:1;3;12;16;2;6;9;4;5;7;8;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0O0H0H0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8306,.1471,.4774;-.3509,1.0305,-.1689;-2.1825,.6802,-.4128;-2.842,.9756,.4031;-2.0979,1.4968,-1.1315;1.8231,.5413,.9;2.4762,.2208,.2454;2.2452,1.2723,1.3602;3.5837,-.4525,-.9648;3.9048,.0244,-1.7355;4.2637,-1.0929,-.7359;-.8441,-.9445,1.4543;-1.5604,-.7184,2.2477;-1.1296,-1.876,.9597;.1734,-1.0052,1.8477;-2.5379,-.6236,-1.1512;-1.7894,-.8323,-1.8868;-2.583,-1.4301,-.4495;-3.4883,-.5143,-1.6305; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2992.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 12 1 1 16 1 1 16 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 16 16 16 2 3 12 6 4 5 16 7 8 15 9 10 11 13 14 15 17 18 19 1.1951 1.7042 1.465 2.4715 1.0899 1.0911 1.54 0.9786 0.9614 2.4518 1.7733 0.9616 0.9617 1.0925 1.0926 1.0925 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 3 3 3 17 17 18 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 3 12 12 6 4 5 16 5 16 16 7 8 15 8 15 15 10 11 11 13 14 15 14 15 15 12 17 18 19 18 19 19 78.734 156.2281 125.0378 88.4436 100.0104 121.1131 99.7125 109.7045 116.6622 109.6105 111.2582 116.28 72.5508 106.0345 120.0647 126.1536 124.5588 122.1415 106.5542 109.6371 109.6171 105.8337 109.5055 111.1435 111.0355 116.9016 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 A33 A34 6 6 7 7 9 9 17 17 -1 -2 176.8124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3721 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 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 15 15 2 7 8 1 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 15 6 6 4 5 16 4 5 16 13 14 15 13 14 15 7 8 15 17 18 19 17 18 19 17 18 19 10 11 10 11 10 11 12 12 12 6 6 6 -179.4549 0.6771 -119.8916 0.5356 120.603 60.0434 -179.5294 -59.462 120.9584 -118.8073 1.0061 -58.8835 61.3508 -178.8358 115.2442 -123.2451 -0.9362 -70.3082 49.6918 169.6918 -176.7642 -56.7642 63.2358 57.826 177.826 -62.174 62.9859 -148.0191 -65.2444 83.7506 143.2187 -67.7863 2.0103 -102.8933 112.2007 -2.0147 -120.9756 116.8641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 101 114 0.10000e-02 0.10000e-05 F 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 193 RedAO= T EigKep= 4.59D-05 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Berny optimization. saddle point Step number 16 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01422 0.00059 0.00069 0.00174 0.00202 0.00230 0.00320 0.00354 0.00406 0.00552 0.00645 0.00947 0.01076 0.01286 0.01971 0.02059 0.02689 0.03646 0.04012 0.04332 0.04588 0.04775 0.05515 0.06044 0.06794 0.07762 0.08897 0.09627 0.10100 0.10436 0.12923 0.13934 0.15594 0.16857 0.24828 0.27853 0.29603 0.33191 0.33745 0.35312 0.35505 0.35695 0.35856 0.39867 0.39872 0.40695 0.49829 0.55659 0.56203 0.56643 0.94968 1.538285471e-11 0.00000000e+00 Linear search 1 2 0.00015539 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.25704 3.25703 2.77351 4.57022 2.06765 2.06241 2.85182 1.84933 1.81700 4.67719 3.35413 1.81707 1.81740 2.06343 2.06411 2.06405 2.06340 2.06179 2.06902 1.43043 2.67896 2.17367 1.59618 1.65799 2.02129 1.86644 1.87289 2.05686 1.97187 1.93958 1.98304 1.26075 1.85391 2.09089 2.23418 2.17664 2.11995 1.85911 1.92152 1.91072 1.84886 1.91378 1.94191 1.92607 2.02847 1.94085 1.97224 1.86677 1.91520 1.88078 1.88430 3.09043 3.20479 -3.13726 -0.01792 -2.18766 -0.23352 1.98159 0.96598 2.92013 -1.14794 2.23544 -1.94268 0.13407 -0.93290 1.17216 -3.03426 1.97505 -2.21850 -0.04650 -1.22220 0.94068 3.01179 -3.06004 -0.89715 1.17396 1.02186 -3.09844 -1.02733 1.12044 -2.58184 -1.06656 1.51435 2.51117 -1.19110 0.13205 -1.69425 1.99039 -0.14515 -2.23320 1.92145 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 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 0.00001 -0.00002 0.00002 0.00012 0.00000 0.00000 0.00002 0.00000 0.00000 0.00011 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00004 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00008 -0.00004 0.00000 -0.00012 0.00020 -0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00010 0.00006 -0.00005 0.00007 0.00004 0.00001 0.00001 -0.00003 -0.00005 -0.00006 -0.00029 -0.00030 -0.00027 -0.00015 -0.00015 -0.00012 -0.00008 -0.00015 0.00007 0.00010 0.00012 0.00012 0.00007 0.00008 0.00008 0.00009 0.00011 0.00011 0.00065 0.00043 0.00074 0.00053 0.00052 0.00031 -0.00022 -0.00020 -0.00037 0.00024 0.00028 0.00030 0.00001 -0.00002 0.00002 0.00012 0.00000 0.00000 0.00002 0.00000 0.00000 0.00011 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00004 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00008 -0.00004 0.00000 -0.00012 0.00020 -0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00010 0.00006 -0.00005 0.00007 0.00004 0.00001 0.00001 -0.00003 -0.00005 -0.00006 -0.00029 -0.00030 -0.00027 -0.00015 -0.00015 -0.00012 -0.00008 -0.00015 0.00007 0.00010 0.00012 0.00012 0.00007 0.00008 0.00008 0.00009 0.00011 0.00011 0.00065 0.00043 0.00074 0.00053 0.00052 0.00031 -0.00022 -0.00020 -0.00037 0.00024 0.00028 0.00030 2.25705 3.25700 2.77353 4.57034 2.06765 2.06242 2.85184 1.84933 1.81700 4.67730 3.35419 1.81707 1.81740 2.06343 2.06411 2.06405 2.06340 2.06179 2.06903 1.43043 2.67893 2.17370 1.59623 1.65798 2.02125 1.86651 1.87288 2.05687 1.97184 1.93956 1.98296 1.26071 1.85391 2.09076 2.23438 2.17659 2.11989 1.85911 1.92149 1.91075 1.84888 1.91377 1.94189 1.92607 2.02851 1.94085 1.97224 1.86675 1.91521 1.88078 1.88431 3.09033 3.20485 -3.13731 -0.01784 -2.18763 -0.23351 1.98160 0.96596 2.92008 -1.14800 2.23514 -1.94298 0.13380 -0.93305 1.17201 -3.03439 1.97497 -2.21865 -0.04643 -1.22210 0.94080 3.01191 -3.05997 -0.89707 1.17404 1.02195 -3.09833 -1.02722 1.12108 -2.58140 -1.06582 1.51488 2.51169 -1.19080 0.13184 -1.69445 1.99002 -0.14490 -2.23291 1.92175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000507 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.131945e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 16 16 16 2 3 12 6 4 5 16 7 8 15 9 10 11 13 14 15 17 18 19 1.1944 1.7235 1.4677 2.4185 1.0942 1.0914 1.5091 0.9786 0.9615 2.4751 1.7749 0.9615 0.9617 1.0919 1.0923 1.0922 1.0919 1.0911 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 3 3 3 17 17 18 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 3 12 12 6 4 5 16 5 16 16 7 8 15 8 15 15 10 11 11 13 14 15 14 15 15 12 17 18 19 18 19 19 81.9575 153.493 124.5419 91.4545 94.996 115.8114 106.9389 107.3085 117.8493 112.9799 111.1297 113.62 72.2357 106.2213 119.7989 128.0093 124.7121 121.464 106.5194 110.0952 109.4761 105.9321 109.6513 111.2631 110.3555 116.2226 111.2023 113.0008 106.958 109.7329 107.7608 107.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 6 7 9 17 -1 177.0685 -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 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 15 15 2 7 8 1 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 6 6 4 5 16 4 5 16 13 14 15 13 14 15 7 8 15 17 18 19 17 18 19 17 18 19 10 11 10 11 10 11 12 12 12 6 6 -179.7518 -1.0265 -125.3438 -13.3795 113.537 55.3468 167.3112 -65.7724 128.0811 -111.3076 7.6818 -53.4513 67.16 -173.8506 113.162 -127.1109 -2.664 -70.0272 53.8971 172.5629 -175.3272 -51.403 67.2628 58.5483 -177.5274 -58.8616 64.1964 -147.9283 -61.1095 86.7657 143.8795 -68.2453 7.5661 -97.0731 114.0407 -8.3164 -127.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0082948856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:1;3;12;16;2;6;9;4;5;7;8;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0O0H0H0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8306,.1471,.4774;-.3509,1.0305,-.1689;-2.1825,.6802,-.4128;-2.842,.9756,.4031;-2.0979,1.4968,-1.1315;1.8231,.5413,.9;2.4762,.2208,.2454;2.2452,1.2723,1.3602;3.5837,-.4525,-.9648;3.9048,.0244,-1.7355;4.2637,-1.0929,-.7359;-.8441,-.9445,1.4543;-1.5605,-.7184,2.2477;-1.1296,-1.876,.9597;.1734,-1.0052,1.8477;-2.5379,-.6236,-1.1512;-1.7894,-.8323,-1.8868;-2.583,-1.4301,-.4494;-3.4883,-.5143,-1.6306; 0.000000 1.195118 0.000000 1.704181 1.880624 0.000000 2.176634 2.556487 1.089861 0.000000 2.452845 2.048399 1.091118 1.783322 0.000000 2.715888 2.471474 4.217478 4.711538 4.518192 0.000000 3.315712 2.969806 4.727280 5.373776 4.944305 0.978624 0.000000 3.392018 3.022651 4.806046 5.184936 5.012134 0.961372 1.549737 0.000000 4.682450 4.279494 5.902235 6.723094 6.008998 2.750443 1.773315 3.189409 0.000000 5.228381 4.645181 6.263743 7.141252 6.210077 3.398042 2.450246 3.727635 0.961551 0.000000 5.381550 5.111243 6.693349 7.487743 6.879856 3.362035 2.425695 3.749944 0.961674 1.541536 0.000000 1.464961 2.603639 2.813713 2.963695 3.770744 3.103071 3.720730 3.803515 5.069489 5.802251 5.559554 0.000000 2.101313 3.218928 3.069342 2.813263 4.076108 3.853773 4.602774 4.385563 6.070657 6.803419 6.554573 1.092542 0.000000 2.101136 3.213701 3.086485 3.372504 4.084896 3.816450 4.231809 4.632601 5.286262 6.018326 5.707467 1.092641 1.784571 0.000000 2.052603 2.912989 3.674237 3.886224 4.504879 2.451809 3.061562 3.117171 4.454841 5.274725 4.838703 1.092548 1.802339 1.801255 0.000000 2.482205 2.912733 1.540000 2.250707 2.165653 4.958114 5.273016 5.725351 6.126818 6.501507 6.830379 3.124239 3.537915 2.829800 4.060779 0.000000 2.732740 2.913843 2.148263 3.101603 2.467884 4.764757 4.883673 5.590166 5.464796 5.760231 6.166974 3.474057 4.142332 3.102696 4.222340 1.070000 0.000000 2.533271 3.333993 2.148263 2.565332 3.044171 5.012119 5.366923 5.821437 6.264950 6.772094 6.860980 2.623733 2.970946 2.072925 3.613166 1.070000 1.747303 0.000000 3.456045 3.790243 2.148263 2.602509 2.495337 5.977347 6.295583 6.708885 7.103496 7.413404 7.824813 4.085732 4.335746 3.758580 5.074106 1.070000 1.747303 1.747303 0.000000 3.2543505 0.9136603 0.8532765 -10.50729 -10.46878 -1.28932 -1.25689 -1.23089 -1.06257 -1.04771 -0.91574 -0.81176 -0.76434 -0.76249 -0.74961 -0.74500 -0.71850 -0.69669 -0.67086 -0.66793 -0.64193 -0.63023 -0.62632 -0.61374 -0.58941 -0.54145 -0.52281 -0.17644 -0.12236 -0.06682 -0.05661 -0.03857 -0.03028 -0.02578 -0.00946 -0.00236 0.00405 0.00956 0.01289 0.02525 0.03370 0.03626 0.04874 0.05422 0.06456 0.07741 0.07947 0.09245 0.10890 0.11040 0.11889 0.12450 0.12892 0.14789 0.15667 0.16236 0.16467 0.17948 0.18813 0.19174 0.19743 0.20881 0.21048 0.22810 0.23515 0.25068 0.26021 0.26948 0.28444 0.29114 0.30462 0.38569 0.43183 0.51008 0.53294 0.53914 0.56762 0.59709 0.62005 0.62678 0.64959 0.65444 0.67586 0.73048 0.82669 0.83946 0.85750 0.87141 0.88993 0.89056 0.90923 0.92005 0.92922 0.95191 0.96844 0.98733 1.00130 1.01791 1.03761 1.05253 1.07048 1.08149 1.09636 1.11216 1.13069 1.14827 1.16857 1.17438 1.20363 1.23544 1.24686 1.27758 1.34974 1.39280 1.45781 1.46341 1.47111 1.50107 1.52529 1.54680 1.57355 1.57960 1.61260 1.63510 1.66761 1.72543 1.75853 1.78383 1.79057 1.82080 1.88488 1.94678 1.95945 1.97095 1.99542 2.01991 2.04555 2.06387 2.07293 2.10909 2.15981 2.18755 2.19560 2.19976 2.22540 2.24744 2.29783 2.33090 2.33800 2.35826 2.43593 2.48741 2.49314 2.51431 2.54664 2.56006 2.57706 2.59054 2.62328 2.62528 2.63059 2.66565 2.67201 2.70462 2.75204 2.82793 2.83578 2.85155 2.90128 2.98520 3.02158 3.05697 3.20950 3.22788 3.25482 3.30434 3.33424 3.35357 3.35618 3.41124 3.44518 3.46066 3.48204 3.62574 4.03714 4.12435 4.16290 4.32356 4.38643 4.54118 4.56241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H O H H O H H C H H H C H H H 0.222484 0.039526 -0.288989 0.256437 0.282055 -0.825450 0.455990 0.390432 -0.781955 0.397697 0.399345 -0.473393 0.242959 0.227839 0.291446 -0.461117 0.219909 0.170920 0.233865 1.00000 -1.8942 -0.5674 -0.0920 1.9795 0.3452 -36.1936 -31.8723 -1.6299 -4.3443 -0.9447 22.9188 -13.6200 -9.2987 -1.6299 -4.3443 -0.9447 101.6722 -1.7771 -1.8138 10.0782 -6.6869 -37.3999 11.3464 1.6815 3.8811 6.3109 -568.5400 -178.7662 -251.6117 -93.0018 -122.8810 -5.5909 1.7345 -35.7370 -1.8861 -177.4296 -154.3147 -69.7955 15.7295 5.3464 13.8153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:1;3;12;16;2;6;9;4;5;7;8;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0O0H0H0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8134,.133,.5076;-.3133,.9864,-.1617;-2.2132,.5872,-.3895;-2.831,.7852,.4916;-2.1367,1.5212,-.9489;1.8409,.6238,.876;2.4843,.259,.2352;2.2383,1.4251,1.229;3.575,-.5237,-.9259;3.8931,-.1181,-1.7376;4.2607,-1.1336,-.638;-.7842,-.9236,1.5259;-1.5624,-.7477,2.2714;-.9445,-1.8932,1.0493;.2109,-.8805,1.9742;-2.5806,-.5912,-1.2577;-1.8491,-.7375,-2.0551;-2.6992,-1.5168,-.6923;-3.5421,-.3558,-1.7255; 0.000000 1.194372 0.000000 1.723544 1.954766 0.000000 2.120433 2.608887 1.094154 0.000000 2.408271 2.056863 1.091382 1.760353 0.000000 2.724354 2.418458 4.247233 4.690478 4.467380 0.000000 3.311334 2.917703 4.750217 5.347413 4.934473 0.978625 0.000000 3.391562 2.938856 4.810138 5.162434 4.888079 0.961515 1.551750 0.000000 4.663116 4.240682 5.918267 6.690269 6.066835 2.751507 1.774930 3.198137 0.000000 5.220690 4.625705 6.293059 7.141372 6.298305 3.404826 2.453306 3.730984 0.961550 0.000000 5.353788 5.063822 6.703309 7.433000 6.933352 3.352002 2.420180 3.757985 0.961727 1.541227 0.000000 1.467681 2.591907 2.827245 2.859891 3.732419 3.115764 3.707758 3.839238 5.017367 5.759909 5.493385 0.000000 2.108937 3.238481 3.047327 2.669643 3.981023 3.925625 4.640602 4.500288 6.055224 6.799340 6.520842 1.091920 0.000000 2.101469 3.187082 3.135640 3.323194 4.131872 3.758223 4.129368 4.601496 5.118918 5.858401 5.524326 1.092282 1.785373 0.000000 2.056009 2.884839 3.690184 3.771670 4.452412 2.475065 3.080759 3.159332 4.455925 5.283707 4.825816 1.092248 1.802865 1.793341 0.000000 2.600704 2.971667 1.509117 2.239937 2.180498 5.057528 5.348292 5.785355 6.164908 6.508697 6.890628 3.329530 3.676415 3.113514 4.280299 0.000000 2.897896 2.985877 2.159071 3.125426 2.531372 4.905172 5.001640 5.671719 5.544552 5.784282 6.284455 3.740591 4.336021 3.433814 4.527586 1.091904 0.000000 2.778048 3.498576 2.180498 2.591915 3.100217 5.258707 5.557125 6.060041 6.356592 6.819642 6.970587 2.989861 3.266103 2.500698 3.997911 1.091054 1.785250 0.000000 3.559687 3.830423 2.107142 2.592914 2.470031 6.058393 6.367029 6.731489 7.163841 7.439012 7.916456 4.301156 4.477567 4.100054 5.296019 1.094879 1.766458 1.768038 0.000000 3.1681132 0.9100338 0.8409420 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= 192 192 192 192 192 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 193 RedAO= T EigKep= 4.66D-05 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 192 192 192 192 192 MxSgAt= 19 MxSgA2= 19. 1 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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= 2952789629 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=354151320. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 7.93D-15 1.67D-09 XBig12= 9.76D-02 1.03D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.93D-15 1.67D-09 XBig12= 2.19D-02 8.13D-02. 54 vectors produced by pass 2 Test12= 7.93D-15 1.67D-09 XBig12= 8.45D-04 4.83D-03. 54 vectors produced by pass 3 Test12= 7.93D-15 1.67D-09 XBig12= 8.87D-06 3.03D-04. 54 vectors produced by pass 4 Test12= 7.93D-15 1.67D-09 XBig12= 5.05D-08 2.51D-05. 54 vectors produced by pass 5 Test12= 7.93D-15 1.67D-09 XBig12= 2.51D-10 1.53D-06. 42 vectors produced by pass 6 Test12= 7.93D-15 1.67D-09 XBig12= 1.18D-12 1.15D-07. 8 vectors produced by pass 7 Test12= 7.93D-15 1.67D-09 XBig12= 9.58D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 374 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 78.132 5.158 66.589 2.708 -6.997 64.500 -7.45220566e-01 -2.23224788e-01 -3.61849188e-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 6 7 6 1 1 8 1 1 8 1 1 6 1 1 1 6 1 1 1 0.007578782 0.007966859 0.002606445 -0.001610693 -0.001999983 0.003715866 -0.009707094 -0.015874764 -0.015557301 0.002303083 0.002699527 0.002900232 0.001424466 0.002646947 0.003316155 0.001557858 -0.000438341 0.000205375 -0.000326791 0.000310847 0.000637129 -0.000014408 -0.000179880 -0.000081784 0.000137267 -0.000175553 -0.000284727 0.000028929 0.000004521 0.000080833 0.000019481 0.000020300 -0.000001010 -0.000163394 0.000087158 0.000401847 0.000052483 0.000136509 0.000228827 0.002163034 0.000311577 0.001752295 0.000016128 0.000106002 -0.000023893 0.007186855 0.017848650 0.014516752 0.009183650 -0.003700034 -0.012213568 -0.005864424 -0.013119278 0.004527652 -0.013965213 0.003348938 -0.006727126 0.017848650 0.006063476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.435645770458 -364.435647717795 -0.000001947337 -364.435647831228 -0.000000113434 -364.435647833597 -0.000000002368 -364.435647835669 -0.000000002073 -364.435647835761 -0.000000000092 -364.435647835782 -0.000000000021 -364.435647836 7 3.610959767979e+02 -1.449694198513e+03 4.194986760673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=354278194. IVT= 133037 IEndB= 133037 NGot= 2952790016 MDV= 2602162418 LenX= 2602162418 LenY= 2602124728 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT3647.800S Mon Dec 9 11:17:54 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 16 C N C O O C C 0.222484 0.039526 0.249503 0.020972 0.015087 0.288851 0.163577 1.00000 -10.50394 -10.47049 -1.27952 -1.25828 -1.23486 -1.05921 -1.04487 -0.91256 -0.80470 -0.76370 -0.75551 -0.75168 -0.73801 -0.71568 -0.69197 -0.67518 -0.66702 -0.63732 -0.62764 -0.61889 -0.61508 -0.59188 -0.54290 -0.52602 -0.18906 -0.11735 -0.06607 -0.05013 -0.03708 -0.03121 -0.02665 -0.00788 -0.00120 0.00398 0.00737 0.01401 0.02388 0.03146 0.03787 0.04844 0.05709 0.06431 0.07827 0.08978 0.09023 0.10416 0.10985 0.11551 0.12833 0.13444 0.14278 0.15887 0.16361 0.16855 0.17299 0.18604 0.18688 0.19501 0.20796 0.21531 0.22455 0.23764 0.24935 0.26037 0.27092 0.28495 0.28992 0.30356 0.38647 0.43619 0.51741 0.52641 0.53593 0.57914 0.60475 0.61975 0.62371 0.65105 0.65849 0.69579 0.73260 0.81338 0.83473 0.85236 0.87810 0.88864 0.89160 0.90996 0.91056 0.92528 0.94579 0.96872 0.98976 1.00156 1.01260 1.03072 1.04572 1.05973 1.06968 1.08394 1.10746 1.12103 1.14378 1.16346 1.17946 1.20042 1.23489 1.25284 1.27772 1.37073 1.39944 1.43162 1.45724 1.47214 1.49641 1.50989 1.53967 1.58365 1.58821 1.60982 1.63537 1.67541 1.72852 1.75350 1.79655 1.81888 1.82000 1.87827 1.94517 1.94924 1.96734 1.98986 2.01625 2.02824 2.04643 2.06730 2.10455 2.14777 2.17274 2.19325 2.19865 2.23032 2.24739 2.27860 2.30587 2.32674 2.35439 2.44049 2.48662 2.49567 2.51544 2.54373 2.55762 2.57572 2.58805 2.61974 2.62302 2.62542 2.65040 2.66325 2.71102 2.74616 2.78340 2.81084 2.83692 2.88395 2.98441 3.01838 3.05559 3.18393 3.21114 3.23339 3.30279 3.33864 3.35086 3.36739 3.40711 3.41139 3.42203 3.48147 3.62094 4.04367 4.12277 4.15196 4.31458 4.37450 4.54636 4.55807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H O H H O H H C H H H C H H H 0.200720 0.056893 -0.276586 0.250286 0.275783 -0.812706 0.457619 0.392950 -0.781804 0.398117 0.399548 -0.474552 0.233163 0.234993 0.285435 -0.482329 0.219953 0.191105 0.231412 1.00000 -6.72530878e-01 -2.49207727e-01 -1.55623730e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7094 -0.6334 -0.0396 1.8234 0.5939 -35.8871 -32.0631 -1.5916 -4.2531 -0.6461 23.0460 -13.4350 -9.6110 -1.5916 -4.2531 -0.6461 100.3086 0.5949 -3.5119 11.6742 -8.6904 -37.3753 9.9824 0.0699 4.8900 6.1951 -575.8089 -170.3947 -266.8691 -100.5597 -122.8987 -0.6453 -0.0511 -47.8865 -4.4474 -177.3763 -161.2391 -74.0075 16.4811 4.8255 11.0683 0 -364.4356478 9.978E-9 4.343E-6 17.134146,-9.9886197,-7.1455263,-1.1833212,-3.1621129,-0.4803683 C01 [X(C4H12N1O2)] -0.6823962 -0.2346498 -0.0232663 -0.000004798 -0.000000855 0.000004805 -0.000003201 0.000007303 -0.000001996 0.000003073 -0.000007595 0.000001067 -0.000000617 -0.000003845 -0.000001084 -0.000002763 -0.000004513 -0.000002955 0.000001825 0.000003694 0.000004596 -0.000000983 0.000006435 0.000005193 -0.000004333 0.000004255 0.000001771 0.000000473 0.000006692 0.000002766 0.000002688 0.000010343 0.000004326 0.000002854 0.000008796 0.000004565 0.000002803 -0.000006422 -0.000000482 -0.000001426 -0.000003512 -0.000002053 0.000004702 -0.000001386 0.000002656 -0.000001365 -0.000003705 0.000000112 -0.000004173 -0.000009149 -0.000006477 0.000004134 -0.000002543 -0.000003282 0.000000926 -0.000000419 -0.000007864 0.000000181 -0.000003574 -0.000005664 94.0483 AuxInfo=1/0/N:1;3;12;16;2;6;9;4;5;7;8;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0O0H0H0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8134,.133,.5076;-.3133,.9864,-.1617;-2.2132,.5872,-.3895;-2.831,.7852,.4916;-2.1367,1.5212,-.9489;1.8409,.6238,.876;2.4843,.259,.2352;2.2383,1.4251,1.229;3.575,-.5237,-.9259;3.8931,-.1181,-1.7376;4.2607,-1.1336,-.638;-.7842,-.9236,1.5259;-1.5624,-.7477,2.2714;-.9445,-1.8932,1.0493;.2109,-.8805,1.9742;-2.5806,-.5912,-1.2577;-1.8491,-.7375,-2.0551;-2.6992,-1.5168,-.6923;-3.5421,-.3558,-1.7255; Gaussian 09 GINC-KIMIK2088 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 94.0483 AuxInfo=1/0/N:1;3;12;16;2;6;9;4;5;7;8;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0O0H0H0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8134,.133,.5076;-.3133,.9864,-.1617;-2.2132,.5872,-.3895;-2.831,.7852,.4916;-2.1367,1.5212,-.9489;1.8409,.6238,.876;2.4843,.259,.2352;2.2383,1.4251,1.229;3.575,-.5237,-.9259;3.8931,-.1181,-1.7376;4.2607,-1.1336,-.638;-.7842,-.9236,1.5259;-1.5624,-.7477,2.2714;-.9445,-1.8932,1.0493;.2109,-.8805,1.9742;-2.5806,-.5912,-1.2577;-1.8491,-.7375,-2.0551;-2.6992,-1.5168,-.6923;-3.5421,-.3558,-1.7255; 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 12 14 12 1 1 16 1 1 16 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-2993.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 16 16 16 2 3 12 6 4 5 16 7 8 15 9 10 11 13 14 15 17 18 19 1.1944 1.7235 1.4677 2.4185 1.0942 1.0914 1.5091 0.9786 0.9615 2.4751 1.7749 0.9615 0.9617 1.0919 1.0923 1.0922 1.0919 1.0911 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 3 3 3 17 17 18 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 3 12 12 6 4 5 16 5 16 16 7 8 15 8 15 15 10 11 11 13 14 15 14 15 15 12 17 18 19 18 19 19 81.9575 153.493 124.5419 91.4545 94.996 115.8114 106.9389 107.3085 117.8493 112.9799 111.1297 113.62 72.2357 106.2213 119.7989 128.0093 124.7121 121.464 106.5194 110.0952 109.4761 105.9321 109.6513 111.2631 110.3555 116.2226 111.2023 113.0008 106.958 109.7329 107.7608 107.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 6 6 7 7 9 9 17 17 -1 -2 177.0685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.6212 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 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 15 15 2 7 8 1 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 15 6 6 4 5 16 4 5 16 13 14 15 13 14 15 7 8 15 17 18 19 17 18 19 17 18 19 10 11 10 11 10 11 12 12 12 6 6 6 -179.7518 -1.0265 -125.3438 -13.3795 113.537 55.3468 167.3112 -65.7724 128.0811 -111.3076 7.6818 -53.4513 67.16 -173.8506 113.162 -127.1109 -2.664 -70.0272 53.8971 172.5629 -175.3272 -51.403 67.2628 58.5483 -177.5274 -58.8616 64.1964 -147.9283 -61.1095 86.7657 143.8795 -68.2453 7.5661 -97.0731 114.0407 -8.3164 -127.9527 110.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01675 0.00051 0.00058 0.00148 0.00196 0.00246 0.00334 0.00366 0.00429 0.00615 0.00646 0.01004 0.01119 0.01308 0.01896 0.02061 0.02655 0.03449 0.04129 0.04276 0.04355 0.04621 0.05150 0.06524 0.06866 0.07794 0.08923 0.09907 0.10092 0.10432 0.12739 0.13274 0.14272 0.16427 0.20645 0.22124 0.29299 0.31951 0.33747 0.34679 0.34746 0.35134 0.35256 0.35428 0.35593 0.35655 0.49784 0.55651 0.56157 0.56629 0.95107 R4 R2 A1 A2 A4 1 -0.71152 -0.32004 0.30628 -0.30477 0.28888 A5 A6 D18 D20 D19 Angle between quadratic step and forces= 79.81 degrees. 1 2 0.00040899 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.25704 3.25703 2.77351 4.57022 2.06765 2.06241 2.85182 1.84933 1.81700 4.67719 3.35413 1.81707 1.81740 2.06343 2.06411 2.06405 2.06340 2.06179 2.06902 1.43043 2.67896 2.17367 1.59618 1.65799 2.02129 1.86644 1.87289 2.05686 1.97187 1.93958 1.98304 1.26075 1.85391 2.09089 2.23418 2.17664 2.11995 1.85911 1.92152 1.91072 1.84886 1.91378 1.94191 1.92607 2.02847 1.94085 1.97224 1.86677 1.91520 1.88078 1.88430 3.09043 3.20479 -3.13726 -0.01792 -2.18766 -0.23352 1.98159 0.96598 2.92013 -1.14794 2.23544 -1.94268 0.13407 -0.93290 1.17216 -3.03426 1.97505 -2.21850 -0.04650 -1.22220 0.94068 3.01179 -3.06004 -0.89715 1.17396 1.02186 -3.09844 -1.02733 1.12044 -2.58184 -1.06656 1.51435 2.51117 -1.19110 0.13205 -1.69425 1.99039 -0.14515 -2.23320 1.92145 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 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 0.00001 -0.00002 0.00002 0.00010 0.00000 0.00000 0.00003 0.00000 0.00000 0.00012 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00007 0.00007 0.00000 -0.00004 0.00012 -0.00002 0.00002 -0.00007 0.00012 -0.00023 -0.00004 0.00001 -0.00048 0.00056 -0.00011 -0.00011 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00015 0.00011 -0.00019 -0.00008 0.00014 0.00010 0.00008 0.00008 0.00004 0.00002 -0.00007 -0.00007 -0.00005 0.00007 0.00007 0.00009 -0.00048 -0.00054 0.00008 0.00030 0.00032 0.00033 0.00021 0.00023 0.00024 0.00029 0.00031 0.00032 0.00070 0.00026 0.00087 0.00043 0.00050 0.00006 -0.00015 -0.00035 -0.00053 0.00014 0.00016 0.00018 0.00001 -0.00002 0.00002 0.00010 0.00000 0.00000 0.00003 0.00000 0.00000 0.00012 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00007 0.00007 0.00000 -0.00004 0.00012 -0.00002 0.00002 -0.00007 0.00012 -0.00023 -0.00004 0.00001 -0.00048 0.00056 -0.00011 -0.00011 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00015 0.00011 -0.00019 -0.00008 0.00014 0.00010 0.00008 0.00008 0.00004 0.00002 -0.00007 -0.00007 -0.00005 0.00007 0.00007 0.00009 -0.00048 -0.00054 0.00008 0.00030 0.00032 0.00033 0.00021 0.00023 0.00024 0.00029 0.00031 0.00032 0.00070 0.00026 0.00087 0.00043 0.00050 0.00006 -0.00015 -0.00035 -0.00053 0.00014 0.00016 0.00018 2.25705 3.25700 2.77353 4.57032 2.06765 2.06242 2.85184 1.84933 1.81700 4.67731 3.35421 1.81707 1.81740 2.06343 2.06411 2.06405 2.06340 2.06178 2.06903 1.43043 2.67889 2.17374 1.59625 1.65799 2.02125 1.86656 1.87286 2.05688 1.97180 1.93970 1.98281 1.26071 1.85392 2.09040 2.23474 2.17653 2.11983 1.85910 1.92150 1.91076 1.84888 1.91377 1.94189 1.92606 2.02851 1.94086 1.97224 1.86674 1.91521 1.88077 1.88432 3.09028 3.20491 -3.13745 -0.01799 -2.18752 -0.23341 1.98168 0.96606 2.92017 -1.14792 2.23537 -1.94275 0.13402 -0.93284 1.17223 -3.03418 1.97457 -2.21904 -0.04642 -1.22191 0.94100 3.01212 -3.05983 -0.89692 1.17420 1.02215 -3.09812 -1.02701 1.12114 -2.58158 -1.06569 1.51477 2.51167 -1.19104 0.13191 -1.69460 1.98986 -0.14501 -2.23303 1.92163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001482 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.477235e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 16 16 16 2 3 12 6 4 5 16 7 8 15 9 10 11 13 14 15 17 18 19 1.1944 1.7235 1.4677 2.4185 1.0942 1.0914 1.5091 0.9786 0.9615 2.4751 1.7749 0.9615 0.9617 1.0919 1.0923 1.0922 1.0919 1.0911 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 3 3 3 17 17 18 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 3 12 12 6 4 5 16 5 16 16 7 8 15 8 15 15 10 11 11 13 14 15 14 15 15 12 17 18 19 18 19 19 81.9575 153.493 124.5419 91.4545 94.996 115.8114 106.9389 107.3085 117.8493 112.9799 111.1297 113.62 72.2357 106.2213 119.7989 128.0093 124.7121 121.464 106.5194 110.0952 109.4761 105.9321 109.6513 111.2631 110.3555 116.2226 111.2023 113.0008 106.958 109.7329 107.7608 107.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 6 7 9 17 -1 177.0685 -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 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 15 15 2 7 8 1 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 6 6 4 5 16 4 5 16 13 14 15 13 14 15 7 8 15 17 18 19 17 18 19 17 18 19 10 11 10 11 10 11 12 12 12 6 6 -179.7518 -1.0265 -125.3438 -13.3795 113.537 55.3468 167.3112 -65.7724 128.0811 -111.3076 7.6818 -53.4513 67.16 -173.8506 113.162 -127.1109 -2.664 -70.0272 53.8971 172.5629 -175.3272 -51.403 67.2628 58.5483 -177.5274 -58.8616 64.1964 -147.9283 -61.1095 86.7657 143.8795 -68.2453 7.5661 -97.0731 114.0407 -8.3164 -127.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0082294162 0.000000 1.194372 0.000000 1.723544 1.954766 0.000000 2.120433 2.608887 1.094154 0.000000 2.408271 2.056863 1.091382 1.760353 0.000000 2.724354 2.418458 4.247233 4.690478 4.467380 0.000000 3.311334 2.917703 4.750217 5.347413 4.934473 0.978625 0.000000 3.391562 2.938856 4.810138 5.162434 4.888079 0.961515 1.551750 0.000000 4.663116 4.240682 5.918267 6.690269 6.066835 2.751507 1.774930 3.198137 0.000000 5.220690 4.625705 6.293059 7.141372 6.298305 3.404826 2.453306 3.730984 0.961550 0.000000 5.353788 5.063822 6.703309 7.433000 6.933352 3.352002 2.420180 3.757985 0.961727 1.541227 0.000000 1.467681 2.591907 2.827245 2.859891 3.732419 3.115764 3.707758 3.839238 5.017367 5.759909 5.493385 0.000000 2.108937 3.238481 3.047327 2.669643 3.981023 3.925625 4.640602 4.500288 6.055224 6.799340 6.520842 1.091920 0.000000 2.101469 3.187082 3.135640 3.323194 4.131872 3.758223 4.129368 4.601496 5.118918 5.858401 5.524326 1.092282 1.785373 0.000000 2.056009 2.884839 3.690184 3.771670 4.452412 2.475065 3.080759 3.159332 4.455925 5.283707 4.825816 1.092248 1.802865 1.793341 0.000000 2.600704 2.971667 1.509117 2.239937 2.180498 5.057528 5.348292 5.785355 6.164908 6.508697 6.890628 3.329530 3.676415 3.113514 4.280299 0.000000 2.897896 2.985877 2.159071 3.125426 2.531372 4.905172 5.001640 5.671719 5.544552 5.784282 6.284455 3.740591 4.336021 3.433814 4.527586 1.091904 0.000000 2.778048 3.498576 2.180498 2.591915 3.100217 5.258707 5.557125 6.060041 6.356592 6.819642 6.970587 2.989861 3.266103 2.500698 3.997911 1.091054 1.785250 0.000000 3.559687 3.830423 2.107142 2.592914 2.470031 6.058393 6.367029 6.731489 7.163841 7.439012 7.916456 4.301156 4.477567 4.100054 5.296019 1.094879 1.766458 1.768038 0.000000 3.1681132 0.9100338 0.8409420 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= 193 RedAO= T EigKep= 4.66D-05 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 192 192 192 192 192 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -364.435647835779 -364.435647836 1 3.610959767915e+02 -1.449694198107e+03 4.194986756678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=354278194. IVT= 133037 IEndB= 133037 NGot= 2952790016 MDV= 2602162418 LenX= 2602162418 LenY= 2602124728 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789629 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=354151327. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.93D-15 1.67D-09 XBig12= 3.56D+01 3.04D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.93D-15 1.67D-09 XBig12= 4.54D+00 5.50D-01. 57 vectors produced by pass 2 Test12= 7.93D-15 1.67D-09 XBig12= 9.77D-02 4.24D-02. 57 vectors produced by pass 3 Test12= 7.93D-15 1.67D-09 XBig12= 7.41D-04 3.64D-03. 57 vectors produced by pass 4 Test12= 7.93D-15 1.67D-09 XBig12= 3.67D-06 2.67D-04. 57 vectors produced by pass 5 Test12= 7.93D-15 1.67D-09 XBig12= 1.73D-08 1.86D-05. 40 vectors produced by pass 6 Test12= 7.93D-15 1.67D-09 XBig12= 8.51D-11 1.71D-06. 6 vectors produced by pass 7 Test12= 7.93D-15 1.67D-09 XBig12= 3.78D-13 1.29D-07. 3 vectors produced by pass 8 Test12= 7.93D-15 1.67D-09 XBig12= 4.70D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 391 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.545 3.782 58.883 8.277 -3.345 62.688 82.870 5.923 66.443 3.305 -6.648 65.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.700S Mon Dec 9 11:20:02 2024 -10.50394 -10.47049 -1.27952 -1.25828 -1.23486 -1.05921 -1.04487 -0.91256 -0.80470 -0.76370 -0.75551 -0.75168 -0.73801 -0.71568 -0.69197 -0.67518 -0.66702 -0.63732 -0.62764 -0.61889 -0.61508 -0.59188 -0.54290 -0.52602 -0.18906 -0.11735 -0.06607 -0.05013 -0.03708 -0.03121 -0.02665 -0.00788 -0.00120 0.00398 0.00737 0.01401 0.02388 0.03146 0.03787 0.04844 0.05709 0.06431 0.07827 0.08978 0.09023 0.10416 0.10985 0.11551 0.12833 0.13444 0.14278 0.15887 0.16361 0.16855 0.17299 0.18604 0.18688 0.19501 0.20796 0.21531 0.22455 0.23764 0.24935 0.26037 0.27092 0.28495 0.28992 0.30356 0.38647 0.43619 0.51741 0.52641 0.53593 0.57914 0.60475 0.61975 0.62371 0.65105 0.65849 0.69579 0.73260 0.81338 0.83473 0.85236 0.87810 0.88864 0.89160 0.90996 0.91056 0.92528 0.94579 0.96872 0.98976 1.00156 1.01260 1.03072 1.04572 1.05973 1.06968 1.08394 1.10746 1.12103 1.14378 1.16346 1.17946 1.20041 1.23489 1.25284 1.27772 1.37073 1.39944 1.43162 1.45724 1.47214 1.49641 1.50989 1.53967 1.58365 1.58821 1.60982 1.63537 1.67541 1.72852 1.75350 1.79655 1.81888 1.82000 1.87827 1.94517 1.94924 1.96734 1.98986 2.01625 2.02824 2.04643 2.06730 2.10455 2.14777 2.17274 2.19325 2.19865 2.23032 2.24739 2.27860 2.30587 2.32674 2.35439 2.44049 2.48662 2.49567 2.51544 2.54373 2.55762 2.57572 2.58805 2.61974 2.62302 2.62542 2.65040 2.66325 2.71102 2.74616 2.78340 2.81084 2.83692 2.88395 2.98441 3.01838 3.05559 3.18393 3.21114 3.23339 3.30279 3.33864 3.35086 3.36739 3.40711 3.41139 3.42203 3.48147 3.62094 4.04367 4.12277 4.15196 4.31458 4.37450 4.54636 4.55807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H O H H O H H C H H H C H H H 0.200719 0.056893 -0.276587 0.250286 0.275783 -0.812706 0.457619 0.392950 -0.781804 0.398117 0.399547 -0.474551 0.233163 0.234993 0.285436 -0.482329 0.219953 0.191105 0.231412 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 16 C N C O O C C 0.200719 0.056893 0.249483 0.037863 0.015861 0.279040 0.160142 1.00000 -6.72531603e-01 -2.49207661e-01 -1.55624472e-02 8.55446308e+01 3.78176099e+00 5.88827236e+01 8.27692628e+00 -3.34540572e+00 6.26884017e+01 -291.2296 -5.6975 0.0009 0.0010 0.0010 10.3831 12.3786 26.7612 33.2560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -291.2246 26.2379 32.4110 77.5356 107.5912 138.4176 162.1070 165.4082 215.7100 250.4415 264.7708 278.7074 285.2087 300.7814 328.5104 382.5991 442.6844 485.1681 499.0729 747.9681 812.2405 909.3726 955.6895 1004.1591 1066.1046 1090.1424 1110.9298 1255.7591 1273.8843 1407.2198 1430.5076 1456.2823 1465.0878 1478.2110 1498.2221 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