Gaussian 09 GINC-KIMIK2112 EGARCIAP ts EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 20 20 (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) 102.0703 1 1 AuxInfo=1/0/N:1;3;9;12;13;17;2;6;4;5;7;8;10;11;14;15;16;18;19;20/rA:20nC0N0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2193,.4516,.0741;-.6979,1.4591,.5188;-1.5733,-.2709,.6819;-1.1018,-1.0295,1.3122;-2.2661,.3247,1.2798;1.0842,2.8793,-.186;.7907,3.5578,-.8038;1.4857,3.3539,.5501;.8777,-.2866,-.6127;.4505,-.7326,-1.5169;1.5954,.4902,-.8951;1.4748,-1.3333,.2961;1.3591,-2.64,.0693;2.0426,-.9634,1.1461;1.8307,-3.3611,.728;.8195,-3.0333,-.7887;-2.2736,-.7806,-.5915;-2.6452,.0519,-1.1517;-1.5745,-1.3285,-1.188;-3.0879,-1.4193,-.3194; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18781.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 20 12 14 12 1 1 16 1 1 12 1 1 12 12 1 1 1 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 12.0000000 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 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 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 1 1 1 2 3 3 3 6 6 6 9 9 9 12 12 13 13 17 17 17 2 3 9 6 4 5 17 7 8 11 10 11 12 13 14 15 16 18 19 20 1.2008 1.6507 1.4899 2.3854 1.0932 1.0919 1.54 0.9634 0.9634 2.5441 1.095 1.0947 1.5093 1.3313 1.0871 1.0846 1.0872 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 1 1 1 10 10 11 6 9 9 13 12 12 15 3 3 3 18 18 19 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 11 12 12 12 13 13 13 17 17 17 17 17 17 3 9 9 6 4 5 17 5 17 17 7 8 11 8 11 11 10 11 12 11 12 12 9 13 14 14 15 16 16 18 19 20 19 20 20 84.4887 151.6222 123.8364 95.2999 99.3364 118.8992 102.3254 109.6607 116.3107 110.169 112.4028 112.2671 70.9336 105.6643 122.9442 126.2863 107.172 104.488 110.9365 109.3755 111.6545 112.8322 117.5604 122.9369 116.197 120.8391 120.7496 122.188 117.0399 109.4712 109.4712 109.4712 109.4712 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 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 3 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 7 8 1 10 12 1 1 10 10 11 11 9 9 14 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 9 9 9 9 9 9 9 9 9 12 12 12 12 2 2 3 3 3 3 3 3 9 9 9 9 9 9 6 6 6 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 6 6 4 5 17 4 5 17 10 11 12 10 11 12 7 8 11 18 19 20 18 19 20 18 19 20 9 9 9 6 6 6 13 14 13 14 13 14 15 16 15 16 179.7952 3.0511 -124.4937 -5.7938 115.7897 53.644 172.3439 -66.0726 -120.7707 -4.7632 117.1052 63.1318 179.1393 -58.9923 118.53 -122.4991 -0.1477 -69.6942 50.3058 170.3058 -176.7492 -56.7492 63.2508 57.6964 177.6964 -62.3036 -1.8351 -106.6992 102.2649 2.6273 117.0909 -117.9857 113.0174 -68.8634 -6.4558 171.6635 -130.1288 47.9904 177.9507 -0.272 -0.0838 -178.3065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 107 120 0.10000e-02 0.10000e-05 F 20 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= 212 RedAO= T EigKep= 3.47D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Berny optimization. saddle point Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00564 0.00030 0.00146 0.00191 0.00270 0.00383 0.00470 0.00641 0.00717 0.00867 0.01454 0.01871 0.03119 0.03330 0.03611 0.03875 0.04474 0.04553 0.04671 0.04778 0.05277 0.05846 0.06425 0.07598 0.08743 0.09969 0.10791 0.11585 0.11964 0.12783 0.12855 0.13566 0.15509 0.16729 0.18098 0.22045 0.23976 0.27377 0.31790 0.32879 0.33486 0.34924 0.35049 0.35474 0.36611 0.36683 0.37302 0.39851 0.39913 0.40607 0.54962 0.55963 0.65796 0.91871 9.389683215e-11 0.00000000e+00 Linear search 1 2 0.00008063 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.27585 3.11474 2.82876 4.28776 2.07258 2.06436 2.85978 1.82207 1.82214 4.80391 2.06883 2.06721 2.84693 2.51606 2.05490 2.04962 2.05468 2.06379 2.06205 2.06797 1.57802 2.55980 2.14512 1.74995 1.69624 1.98399 1.88640 1.88346 2.03365 1.96611 1.90253 1.87960 1.24447 1.84756 2.19059 2.20787 1.86710 1.83134 1.94235 1.90001 1.94681 1.96993 2.03799 2.14928 2.02921 2.10430 2.10992 2.13220 2.04071 1.94794 1.96123 1.86930 1.91430 1.88052 1.88726 3.11965 0.00575 -2.16050 -0.18493 2.01135 0.96296 2.93854 -1.14837 -1.98345 0.03321 2.16914 1.19113 -3.07540 -0.93947 2.11276 -2.17362 -0.01902 -1.15888 0.99998 3.07001 -3.04490 -0.88603 1.18399 1.04788 -3.07645 -1.00642 0.04506 -1.70764 1.76512 -0.04588 1.94783 -2.16382 1.97370 -1.19789 -0.11003 3.00156 -2.25572 0.85586 3.11015 -0.00194 -0.00019 -3.11228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00017 -0.00007 0.00002 -0.00003 0.00015 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00012 -0.00003 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00010 0.00033 0.00005 -0.00008 -0.00008 -0.00010 0.00002 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00017 -0.00007 0.00002 -0.00003 0.00015 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00012 -0.00003 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00010 0.00033 0.00005 -0.00008 -0.00008 -0.00010 0.00002 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00001 2.27586 3.11472 2.82876 4.28771 2.07258 2.06436 2.85978 1.82207 1.82215 4.80381 2.06883 2.06721 2.84694 2.51606 2.05490 2.04962 2.05468 2.06379 2.06205 2.06797 1.57805 2.55977 2.14512 1.74995 1.69625 1.98399 1.88642 1.88345 2.03365 1.96610 1.90237 1.87953 1.24449 1.84754 2.19074 2.20781 1.86710 1.83135 1.94236 1.90001 1.94680 1.96992 2.03799 2.14928 2.02922 2.10429 2.10992 2.13220 2.04071 1.94794 1.96124 1.86931 1.91430 1.88052 1.88726 3.11977 0.00585 -2.16054 -0.18497 2.01131 0.96294 2.93851 -1.14840 -1.98346 0.03319 2.16913 1.19110 -3.07543 -0.93950 2.11288 -2.17365 -0.01909 -1.15890 0.99996 3.06999 -3.04494 -0.88608 1.18395 1.04786 -3.07646 -1.00644 0.04516 -1.70731 1.76517 -0.04597 1.94774 -2.16392 1.97373 -1.19788 -0.11001 3.00157 -2.25569 0.85589 3.11013 -0.00196 -0.00020 -3.11228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000423 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.926252e-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 1 1 1 2 3 3 3 6 6 6 9 9 9 12 12 13 13 17 17 17 2 3 9 6 4 5 17 7 8 11 10 11 12 13 14 15 16 18 19 20 1.2043 1.6482 1.4969 2.269 1.0968 1.0924 1.5133 0.9642 0.9642 2.5421 1.0948 1.0939 1.5065 1.3314 1.0874 1.0846 1.0873 1.0921 1.0912 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 1 1 1 10 10 11 6 9 9 13 12 12 15 3 3 3 18 18 19 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 11 12 12 12 13 13 13 17 17 17 17 17 17 3 9 9 6 4 5 17 5 17 17 7 8 11 8 11 11 10 11 12 11 12 12 9 13 14 14 15 16 16 18 19 20 19 20 20 90.4138 146.6657 122.9061 100.2649 97.1872 113.6744 108.083 107.9146 116.5196 112.6496 109.0072 107.6931 71.3032 105.8576 125.5114 126.5015 106.9769 104.9282 111.2887 108.8626 111.5439 112.8686 116.7684 123.1448 116.2654 120.5673 120.8897 122.166 116.924 111.6088 112.3704 107.1032 109.6814 107.7457 108.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 7 8 1 10 12 1 1 10 10 11 11 9 9 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 9 9 9 9 9 9 9 9 9 12 12 12 2 2 3 3 3 3 3 3 9 9 9 9 9 9 6 6 6 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 6 4 5 17 4 5 17 10 11 12 10 11 12 7 8 11 18 19 20 18 19 20 18 19 20 9 9 9 6 6 6 13 14 13 14 13 14 15 16 15 178.7429 0.3295 -123.7878 -10.5959 115.2416 55.1738 168.3657 -65.7968 -113.6431 1.9025 124.2824 68.2468 -176.2076 -53.8276 121.0521 -124.5393 -1.0896 -66.3989 57.2948 175.8983 -174.4597 -50.766 67.8376 60.0389 -176.2674 -57.6638 2.5816 -97.8408 101.134 -2.629 111.6022 -123.9779 113.085 -68.6342 -6.3044 171.9765 -129.2434 49.0374 178.1985 -0.111 -0.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0110434287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:1;3;9;12;13;17;2;6;4;5;7;8;10;11;14;15;16;18;19;20/rA:20nC0N0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2193,.4516,.0741;-.6979,1.4591,.5188;-1.5733,-.2709,.6819;-1.1018,-1.0295,1.3122;-2.2661,.3247,1.2798;1.0842,2.8793,-.186;.7907,3.5578,-.8038;1.4857,3.3539,.5501;.8777,-.2866,-.6127;.4505,-.7326,-1.5169;1.5954,.4902,-.8951;1.4748,-1.3333,.2961;1.3591,-2.64,.0693;2.0426,-.9634,1.1461;1.8307,-3.3611,.7281;.8195,-3.0333,-.7887;-2.2737,-.7806,-.5914;-2.6452,.0519,-1.1517;-1.5745,-1.3285,-1.188;-3.0879,-1.4193,-.3194; 0.000000 1.200781 0.000000 1.650653 1.945715 0.000000 2.122530 2.643039 1.093164 0.000000 2.378829 2.079640 1.091869 1.786157 0.000000 2.767846 2.385363 4.211876 4.722535 4.460829 0.000000 3.382263 2.893079 4.738674 5.394672 4.913039 0.963443 0.000000 3.399592 2.891319 4.744941 5.146887 4.876914 0.963414 1.535453 0.000000 1.489943 2.609600 2.771906 2.859277 3.719962 3.201192 3.850115 3.869707 0.000000 2.093397 3.204125 3.023838 3.240599 4.039691 3.901173 4.362587 4.695061 1.094997 0.000000 2.057744 2.863125 3.620394 3.802230 4.434952 2.544064 3.172753 3.209597 1.094669 1.786798 0.000000 2.470851 3.545121 3.250955 2.786399 4.208440 4.258058 5.059710 4.694068 1.509317 2.167205 2.181412 0.000000 3.471178 4.608234 3.819265 3.192918 4.837001 5.532047 6.284750 6.014470 2.497071 2.641831 3.283878 1.331286 0.000000 2.875330 3.711144 3.710802 3.149545 4.499096 4.178434 5.080415 4.393661 2.215481 3.111157 2.545460 1.087061 2.106600 0.000000 4.377914 5.447152 4.597619 3.791692 5.538272 6.350999 7.162339 6.726179 3.486865 3.721963 4.185950 2.103597 1.084582 2.443078 0.000000 3.737378 4.918711 3.939401 3.481458 5.007554 5.949187 6.591214 6.559942 2.753004 2.441187 3.609501 2.120495 1.087241 3.086152 1.852179 0.000000 2.486263 2.954918 1.540000 2.249215 2.173314 4.983455 5.315730 5.703502 3.189895 2.877477 4.083742 3.891588 4.134106 4.656478 5.024473 3.831591 0.000000 2.747213 2.926136 2.148263 3.101926 2.475920 4.778653 4.921146 5.555495 3.579897 3.214389 4.270922 4.581414 4.977066 5.318465 5.934204 4.653386 1.070000 0.000000 2.568703 3.384091 2.148263 2.562028 3.049833 5.077281 5.442216 5.857540 2.725793 2.136348 3.666328 3.391358 3.450654 4.320330 4.404321 2.965985 1.070000 1.747303 0.000000 3.447237 3.833940 2.148263 2.599649 2.504825 5.991848 6.328450 6.667593 4.134562 3.798121 5.090271 4.604831 4.627811 5.355123 5.390677 4.253540 1.070000 1.747303 1.747303 0.000000 2.0438249 1.3921407 0.9269085 -10.47281 -10.46798 -10.45667 -1.29043 -1.27325 -1.08942 -1.05722 -0.98947 -0.91895 -0.83493 -0.80496 -0.78116 -0.76954 -0.74254 -0.71061 -0.70590 -0.69316 -0.67708 -0.65553 -0.63262 -0.63120 -0.62926 -0.62020 -0.59180 -0.55869 -0.50937 -0.20384 -0.13293 -0.07408 -0.06486 -0.04672 -0.04457 -0.03436 -0.02531 -0.01608 -0.01019 -0.00264 0.00095 0.01162 0.02128 0.02520 0.03229 0.03893 0.03965 0.04912 0.05123 0.06722 0.06873 0.08101 0.08915 0.09597 0.09993 0.10643 0.11486 0.11972 0.12876 0.13166 0.13730 0.14717 0.14978 0.17479 0.17906 0.18543 0.18699 0.19433 0.19724 0.20575 0.22300 0.22611 0.23149 0.24733 0.26259 0.26553 0.28305 0.28891 0.31724 0.36097 0.37537 0.44565 0.51183 0.52031 0.53811 0.57398 0.57751 0.59924 0.60805 0.63347 0.64784 0.66705 0.67304 0.71316 0.72353 0.74030 0.76412 0.81719 0.83964 0.84957 0.86087 0.88052 0.89597 0.90095 0.90798 0.92798 0.93838 0.95833 0.97594 0.99024 1.00250 1.01689 1.02239 1.04184 1.07087 1.08092 1.08876 1.09594 1.11551 1.14558 1.15513 1.18409 1.20476 1.25872 1.30126 1.32573 1.34358 1.39496 1.40934 1.44791 1.45798 1.49574 1.54045 1.55886 1.58023 1.58854 1.63365 1.70437 1.73469 1.75196 1.76683 1.80004 1.82700 1.86396 1.87334 1.91749 1.92407 1.96271 1.99448 2.01557 2.04218 2.05981 2.07160 2.07506 2.10481 2.14714 2.18402 2.18925 2.19289 2.20172 2.22289 2.25506 2.30380 2.32291 2.33615 2.35518 2.40886 2.41475 2.45205 2.47024 2.48428 2.49971 2.53233 2.56903 2.57584 2.58294 2.59132 2.60973 2.63876 2.66584 2.70150 2.75137 2.77262 2.81132 2.83852 2.85004 2.87383 2.96885 2.98432 3.06508 3.21595 3.23375 3.25942 3.28617 3.34072 3.35439 3.38192 3.42606 3.44800 3.46030 3.47093 3.63244 4.05620 4.17308 4.26020 4.30617 4.37825 4.51473 4.56349 4.62947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C H H O H H C H H C C H H H C H H H -0.201984 0.072833 -0.233469 0.258543 0.276101 -0.740191 0.400718 0.400185 -0.142887 0.214558 0.267960 -0.052534 -0.270925 0.197950 0.203088 0.169200 -0.440508 0.217016 0.172617 0.231730 1.00000 -1.1673 0.8335 0.1053 1.4382 -34.9219 -23.3551 -42.2852 4.5792 1.0010 -0.7984 -1.4011 10.1656 -8.7645 4.5792 1.0010 -0.7984 -19.8688 65.4517 -1.3949 30.2132 2.1979 8.9023 0.3204 7.7415 -3.6668 0.5750 -558.6272 -474.1906 -136.9233 40.0108 9.7092 74.7088 -25.2811 -2.8117 -3.6306 -201.2483 -111.5073 -138.3114 0.2814 22.6567 9.1565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:1;3;9;12;13;17;2;6;4;5;7;8;10;11;14;15;16;18;19;20/rA:20nC0N0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.1916,.4918,.0594;-.6194,1.5583,.42;-1.5454,-.2569,.6281;-1.0402,-.9647,1.2964;-2.1795,.3888,1.2399;1.0978,2.91,-.1905;.7706,3.5735,-.8088;1.3806,3.3963,.5926;.9401,-.2503,-.5804;.5689,-.6387,-1.5343;1.6994,.5115,-.7802;1.4413,-1.3571,.3102;1.3133,-2.6479,.0096;1.9509,-1.0492,1.2201;1.7137,-3.4144,.6641;.8326,-2.984,-.9059;-2.2843,-.8509,-.5514;-2.6734,-.0752,-1.2144;-1.6658,-1.5456,-1.1219;-3.138,-1.4057,-.1501; 0.000000 1.204326 0.000000 1.648249 2.048365 0.000000 2.090921 2.703875 1.096764 0.000000 2.314320 2.115215 1.092410 1.770121 0.000000 2.751832 2.268982 4.205427 4.668549 4.375287 0.000000 3.343139 2.739159 4.701130 5.320413 4.800290 0.964195 0.000000 3.345504 2.721742 4.680661 5.037293 4.705162 0.964237 1.538672 0.000000 1.496914 2.589114 2.763739 2.820406 3.667978 3.188099 3.834344 3.855834 0.000000 2.096734 3.171456 3.048324 3.272427 4.038092 3.831281 4.279017 4.632919 1.094776 0.000000 2.069078 2.812944 3.619699 3.741237 4.375122 2.542122 3.199934 3.210655 1.093921 1.780327 0.000000 2.479503 3.571830 3.198751 2.698996 4.125910 4.310074 5.100323 4.762175 1.506533 2.163211 2.178810 0.000000 3.482059 4.647067 3.777773 3.166712 4.789063 5.565585 6.298387 6.072561 2.497163 2.640893 3.279334 1.331443 0.000000 2.883114 3.747680 3.633489 2.993280 4.373625 4.288617 5.184473 4.525583 2.214049 3.108901 2.549519 1.087407 2.104227 0.000000 4.387994 5.498219 4.537939 3.739616 5.472955 6.411510 7.203484 6.819211 3.487018 3.721318 4.183162 2.105206 1.084613 2.441276 0.000000 3.749965 4.949638 3.930070 3.526379 5.005363 5.943185 6.558574 6.576811 2.755181 2.442333 3.603569 2.120457 1.087289 3.084535 1.851099 0.000000 2.560344 3.085481 1.513333 2.230527 2.181008 5.070845 5.382813 5.725346 3.280008 3.025262 4.216440 3.857331 4.060377 4.595077 4.902355 3.793554 0.000000 2.846576 3.091687 2.167987 3.124534 2.546123 4.917452 5.033744 5.634835 3.672829 3.306436 4.433251 4.571489 4.900051 5.315961 5.824580 4.566025 1.092108 0.000000 2.778387 3.620310 2.176659 2.564568 3.095832 5.325122 5.677974 6.053291 2.959968 2.446691 3.958835 3.426403 3.371930 4.337233 4.254742 2.890920 1.091190 1.784965 0.000000 3.510767 3.931148 2.112296 2.586053 2.463972 6.047197 6.364244 6.635412 4.260391 4.030577 5.241439 4.602649 4.624147 5.282197 5.313838 4.339133 1.094321 1.766003 1.769596 0.000000 2.0969113 1.3641180 0.9145046 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= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 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= 212 RedAO= T EigKep= 3.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 1 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2952789600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=514626865. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 8.91D-15 1.59D-09 XBig12= 1.29D-01 1.06D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.91D-15 1.59D-09 XBig12= 4.60D-02 8.80D-02. 57 vectors produced by pass 2 Test12= 8.91D-15 1.59D-09 XBig12= 1.39D-03 5.64D-03. 57 vectors produced by pass 3 Test12= 8.91D-15 1.59D-09 XBig12= 1.27D-05 4.54D-04. 57 vectors produced by pass 4 Test12= 8.91D-15 1.59D-09 XBig12= 7.75D-08 2.96D-05. 57 vectors produced by pass 5 Test12= 8.91D-15 1.59D-09 XBig12= 4.19D-10 2.60D-06. 46 vectors produced by pass 6 Test12= 8.91D-15 1.59D-09 XBig12= 2.15D-12 1.56D-07. 11 vectors produced by pass 7 Test12= 8.91D-15 1.59D-09 XBig12= 2.47D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 399 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 80.645 4.115 111.467 -2.330 4.912 71.189 -4.59264057e-01 3.27941579e-01 4.14413759e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 7 6 1 1 8 1 1 6 1 1 6 6 1 1 1 6 1 1 1 0.005111036 0.008167275 0.004909054 0.001864437 -0.004522311 0.000027393 -0.016956124 -0.008469472 -0.015152350 0.003237216 0.002023075 0.002555571 0.003399224 0.001260502 0.002860858 0.000981630 0.001287409 -0.000659110 0.000327154 -0.000019001 0.000220806 -0.000103116 -0.000091679 -0.000211585 -0.000300441 -0.000125795 0.000346477 0.002158688 0.000826914 0.000138288 -0.000174099 -0.000097979 -0.000090214 -0.000163880 0.000112198 -0.000394388 0.000022591 0.000348729 0.000215286 -0.000135047 -0.000010031 0.000067910 -0.000162116 -0.000165949 -0.000039783 0.000139859 -0.000099980 -0.000026976 0.015478225 0.008702387 0.018445910 -0.007396127 0.010768419 -0.008693718 0.004498993 -0.010800405 -0.010060218 -0.011828102 -0.009094305 0.005540787 0.018445910 0.006020403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.379291819863 -365.379292442689 -0.000000622827 -365.379292479849 -0.000000037159 -365.379292481235 -0.000000001386 -365.379292482028 -0.000000000793 -365.379292482120 -0.000000000093 -365.379292482140 -0.000000000020 -365.379292482151 -0.000000000011 -365.379292482 8 3.619692829741e+02 -1.569991967060e+03 4.765589906919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=514776744. IVT= 156390 IEndB= 156390 NGot= 2952790016 MDV= 2442844965 LenX= 2442844965 LenY= 2442799580 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4733.600S Mon Dec 9 11:20:12 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 17 C N C O C C C C -0.201984 0.072833 0.301174 0.060712 0.339630 0.145416 0.101363 0.180855 1.00000 -10.47017 -10.46852 -10.45488 -1.29408 -1.27165 -1.08474 -1.05506 -0.98501 -0.91348 -0.83032 -0.79875 -0.79480 -0.76277 -0.73531 -0.70977 -0.70069 -0.69011 -0.67613 -0.65874 -0.63272 -0.62758 -0.62282 -0.61630 -0.58987 -0.56817 -0.50690 -0.22000 -0.12900 -0.07278 -0.06522 -0.04473 -0.04294 -0.03250 -0.01981 -0.01509 -0.00922 0.00002 0.00170 0.01352 0.02216 0.02739 0.03102 0.03961 0.04180 0.05133 0.05378 0.07025 0.07233 0.08050 0.09056 0.09481 0.09770 0.10255 0.11387 0.11938 0.12963 0.13170 0.14158 0.14605 0.15170 0.17256 0.17685 0.18259 0.18708 0.19693 0.19837 0.20770 0.21911 0.22240 0.22891 0.25018 0.26170 0.27171 0.28057 0.30087 0.31955 0.35771 0.37732 0.44635 0.51727 0.52244 0.53521 0.57539 0.58140 0.60724 0.61537 0.62947 0.65214 0.66462 0.68436 0.71783 0.73037 0.74484 0.76228 0.80615 0.84027 0.84788 0.86655 0.87991 0.88728 0.90159 0.90639 0.92120 0.93254 0.95573 0.96924 0.98839 1.00246 1.01402 1.01938 1.03194 1.06551 1.07389 1.07857 1.09200 1.11067 1.14405 1.17027 1.19438 1.20103 1.25719 1.29388 1.32396 1.35088 1.40328 1.42650 1.43590 1.45507 1.49813 1.52302 1.55497 1.58656 1.59399 1.65805 1.69527 1.72730 1.75443 1.76785 1.80616 1.84074 1.86691 1.87021 1.92716 1.93297 1.96467 1.98503 2.01026 2.01967 2.04797 2.06145 2.09116 2.11673 2.14981 2.15982 2.18366 2.18675 2.19383 2.22229 2.26114 2.29648 2.31736 2.33306 2.35524 2.39941 2.42488 2.44828 2.46437 2.47477 2.50210 2.53629 2.56208 2.57111 2.57468 2.59047 2.60884 2.63245 2.66652 2.70750 2.73964 2.77340 2.79209 2.81536 2.82177 2.86761 2.96834 2.97235 3.04913 3.19579 3.22590 3.23579 3.27910 3.32949 3.36200 3.38609 3.41583 3.42818 3.43388 3.45980 3.63366 4.06623 4.15353 4.25983 4.30997 4.37359 4.51069 4.56756 4.61923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C H H O H H C H H C C H H H C H H H -0.210615 0.082929 -0.205955 0.251179 0.262138 -0.708545 0.408876 0.407277 -0.185238 0.224756 0.258775 -0.052740 -0.266500 0.195928 0.201956 0.168205 -0.462835 0.214784 0.187241 0.228383 1.00000 -3.83029010e-01 5.74933895e-01 3.53119993e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9736 1.4613 0.0898 1.7582 -36.3333 -21.5307 -42.1228 4.5586 1.0905 -0.3166 -3.0044 11.7983 -8.7939 4.5586 1.0905 -0.3166 -21.8352 71.1756 0.3439 28.8248 0.6629 8.0555 0.6657 7.8823 -2.4224 0.8870 -561.1871 -470.9048 -128.5757 32.4064 8.3061 65.5246 -21.4315 -1.1267 -4.2758 -213.4904 -110.6666 -137.5857 0.0984 21.7108 6.6865 0 -365.3792925 4.169E-9 5.613E-6 -2.2336988,8.7717146,-6.5380158,3.3892319,0.8107664,-0.2353893 C01 [X(C6H12N1O1)] -0.4042038 0.5523723 0.0603062 0.000000554 -0.000000768 -0.000003821 -0.000003783 0.000002690 -0.000005422 0.000000141 0.000001951 -0.000000598 0.000001364 0.000004877 0.000003904 0.000000009 0.000002533 -0.000000958 -0.000001968 -0.000000375 -0.000016288 -0.000005411 -0.000001725 -0.000016129 -0.000004849 0.000005124 -0.000016779 -0.000000870 -0.000000892 -0.000000033 -0.000000417 -0.000005457 0.000001451 -0.000000328 -0.000001024 -0.000004838 0.000001757 0.000003229 0.000003717 0.000003199 0.000001892 0.000009566 0.000001839 0.000007967 0.000002269 0.000004574 0.000005400 0.000012538 0.000002594 -0.000002350 0.000011305 0.000000466 -0.000004349 0.000005128 -0.000000955 -0.000008035 0.000001312 0.000000771 -0.000006523 0.000006769 0.000001314 -0.000004165 0.000006908 102.0703 AuxInfo=1/0/N:1;3;9;12;13;17;2;6;4;5;7;8;10;11;14;15;16;18;19;20/rA:20nC0N0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.1916,.4918,.0594;-.6194,1.5583,.42;-1.5454,-.2569,.6281;-1.0402,-.9647,1.2964;-2.1795,.3888,1.2399;1.0978,2.91,-.1905;.7706,3.5735,-.8088;1.3806,3.3963,.5926;.9401,-.2503,-.5804;.5689,-.6387,-1.5343;1.6994,.5115,-.7802;1.4413,-1.3571,.3102;1.3133,-2.6479,.0096;1.9509,-1.0492,1.2201;1.7137,-3.4144,.6641;.8326,-2.984,-.9059;-2.2843,-.8509,-.5514;-2.6734,-.0752,-1.2144;-1.6658,-1.5456,-1.1219;-3.138,-1.4057,-.1501; Gaussian 09 GINC-KIMIK2112 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 0 102.0703 AuxInfo=1/0/N:1;3;9;12;13;17;2;6;4;5;7;8;10;11;14;15;16;18;19;20/rA:20nC0N0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.1916,.4918,.0594;-.6194,1.5583,.42;-1.5454,-.2569,.6281;-1.0402,-.9647,1.2964;-2.1795,.3888,1.2399;1.0978,2.91,-.1905;.7706,3.5735,-.8088;1.3806,3.3963,.5926;.9401,-.2503,-.5804;.5689,-.6387,-1.5343;1.6994,.5115,-.7802;1.4413,-1.3571,.3102;1.3133,-2.6479,.0096;1.9509,-1.0492,1.2201;1.7137,-3.4144,.6641;.8326,-2.984,-.9059;-2.2843,-.8509,-.5514;-2.6734,-.0752,-1.2144;-1.6658,-1.5456,-1.1219;-3.138,-1.4057,-.1501; 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 12 14 12 1 1 16 1 1 12 1 1 12 12 1 1 1 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 12.0000000 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 0 1 1 1 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 -3.6000000 -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-18782.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 3 6 6 6 9 9 9 12 12 13 13 17 17 17 2 3 9 6 4 5 17 7 8 11 10 11 12 13 14 15 16 18 19 20 1.2043 1.6482 1.4969 2.269 1.0968 1.0924 1.5133 0.9642 0.9642 2.5421 1.0948 1.0939 1.5065 1.3314 1.0874 1.0846 1.0873 1.0921 1.0912 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 1 1 1 10 10 11 6 9 9 13 12 12 15 3 3 3 18 18 19 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 11 12 12 12 13 13 13 17 17 17 17 17 17 3 9 9 6 4 5 17 5 17 17 7 8 11 8 11 11 10 11 12 11 12 12 9 13 14 14 15 16 16 18 19 20 19 20 20 90.4138 146.6657 122.9061 100.2649 97.1872 113.6744 108.083 107.9146 116.5196 112.6496 109.0072 107.6931 71.3032 105.8576 125.5114 126.5015 106.9769 104.9282 111.2887 108.8626 111.5439 112.8686 116.7684 123.1448 116.2654 120.5673 120.8897 122.166 116.924 111.6088 112.3704 107.1032 109.6814 107.7457 108.1321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 7 8 1 10 12 1 1 10 10 11 11 9 9 14 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 9 9 9 9 9 9 9 9 9 12 12 12 12 2 2 3 3 3 3 3 3 9 9 9 9 9 9 6 6 6 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 6 6 4 5 17 4 5 17 10 11 12 10 11 12 7 8 11 18 19 20 18 19 20 18 19 20 9 9 9 6 6 6 13 14 13 14 13 14 15 16 15 16 178.7429 0.3295 -123.7878 -10.5959 115.2416 55.1738 168.3657 -65.7968 -113.6431 1.9025 124.2824 68.2468 -176.2076 -53.8276 121.0521 -124.5393 -1.0896 -66.3989 57.2948 175.8983 -174.4597 -50.766 67.8376 60.0389 -176.2674 -57.6638 2.5816 -97.8408 101.134 -2.629 111.6022 -123.9779 113.085 -68.6342 -6.3044 171.9765 -129.2434 49.0374 178.1985 -0.111 -0.011 -178.3205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00693 0.00041 0.00159 0.00192 0.00311 0.00433 0.00501 0.00658 0.00893 0.01025 0.01582 0.01929 0.03243 0.03284 0.03734 0.04024 0.04375 0.04576 0.04684 0.04881 0.05100 0.06030 0.07016 0.07755 0.08875 0.10588 0.10777 0.11522 0.12223 0.12661 0.12914 0.13356 0.14753 0.16487 0.17916 0.19170 0.21393 0.26387 0.31757 0.32247 0.33483 0.34158 0.34672 0.34788 0.35190 0.35281 0.35593 0.36520 0.36619 0.37307 0.54646 0.55676 0.65775 0.89007 R4 A1 A2 R2 A4 1 0.70327 -0.31974 0.28255 0.23954 -0.23508 D28 A11 R10 A12 D29 Angle between quadratic step and forces= 67.40 degrees. 1 2 0.00007587 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 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 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 2.27585 3.11474 2.82876 4.28776 2.07258 2.06436 2.85978 1.82207 1.82214 4.80391 2.06883 2.06721 2.84693 2.51606 2.05490 2.04962 2.05468 2.06379 2.06205 2.06797 1.57802 2.55980 2.14512 1.74995 1.69624 1.98399 1.88640 1.88346 2.03365 1.96611 1.90253 1.87960 1.24447 1.84756 2.19059 2.20787 1.86710 1.83134 1.94235 1.90001 1.94681 1.96993 2.03799 2.14928 2.02921 2.10430 2.10992 2.13220 2.04071 1.94794 1.96123 1.86930 1.91430 1.88052 1.88726 3.11965 0.00575 -2.16050 -0.18493 2.01135 0.96296 2.93854 -1.14837 -1.98345 0.03321 2.16914 1.19113 -3.07540 -0.93947 2.11276 -2.17362 -0.01902 -1.15888 0.99998 3.07001 -3.04490 -0.88603 1.18399 1.04788 -3.07645 -1.00642 0.04506 -1.70764 1.76512 -0.04588 1.94783 -2.16382 1.97370 -1.19789 -0.11003 3.00156 -2.25572 0.85586 3.11015 -0.00194 -0.00019 -3.11228 0.00000 0.00000 0.00000 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-0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00012 -0.00005 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00005 0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00012 -0.00005 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 2.27585 3.11473 2.82876 4.28773 2.07258 2.06436 2.85978 1.82207 1.82215 4.80386 2.06883 2.06721 2.84694 2.51606 2.05490 2.04962 2.05468 2.06379 2.06205 2.06797 1.57803 2.55978 2.14512 1.74995 1.69624 1.98399 1.88641 1.88346 2.03365 1.96610 1.90244 1.87955 1.24449 1.84755 2.19066 2.20785 1.86710 1.83135 1.94235 1.90001 1.94681 1.96992 2.03799 2.14928 2.02921 2.10430 2.10992 2.13220 2.04071 1.94794 1.96124 1.86931 1.91430 1.88052 1.88726 3.11972 0.00582 -2.16054 -0.18497 2.01131 0.96293 2.93850 -1.14841 -1.98353 0.03313 2.16906 1.19105 -3.07548 -0.93955 2.11283 -2.17363 -0.01904 -1.15890 0.99996 3.06999 -3.04493 -0.88607 1.18396 1.04786 -3.07646 -1.00644 0.04505 -1.70753 1.76507 -0.04586 1.94786 -2.16380 1.97373 -1.19788 -0.11001 3.00157 -2.25569 0.85589 3.11014 -0.00195 -0.00020 -3.11228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000248 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.606693e-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 1 1 1 2 3 3 3 6 6 6 9 9 9 12 12 13 13 17 17 17 2 3 9 6 4 5 17 7 8 11 10 11 12 13 14 15 16 18 19 20 1.2043 1.6482 1.4969 2.269 1.0968 1.0924 1.5133 0.9642 0.9642 2.5421 1.0948 1.0939 1.5065 1.3314 1.0874 1.0846 1.0873 1.0921 1.0912 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 1 1 1 10 10 11 6 9 9 13 12 12 15 3 3 3 18 18 19 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 11 12 12 12 13 13 13 17 17 17 17 17 17 3 9 9 6 4 5 17 5 17 17 7 8 11 8 11 11 10 11 12 11 12 12 9 13 14 14 15 16 16 18 19 20 19 20 20 90.4138 146.6657 122.9061 100.2649 97.1872 113.6744 108.083 107.9146 116.5196 112.6496 109.0072 107.6931 71.3032 105.8576 125.5114 126.5015 106.9769 104.9282 111.2887 108.8626 111.5439 112.8686 116.7684 123.1448 116.2654 120.5673 120.8897 122.166 116.924 111.6088 112.3704 107.1032 109.6814 107.7457 108.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 7 8 1 10 12 1 1 10 10 11 11 9 9 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 9 9 9 9 9 9 9 9 9 12 12 12 2 2 3 3 3 3 3 3 9 9 9 9 9 9 6 6 6 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 6 4 5 17 4 5 17 10 11 12 10 11 12 7 8 11 18 19 20 18 19 20 18 19 20 9 9 9 6 6 6 13 14 13 14 13 14 15 16 15 178.7429 0.3295 -123.7878 -10.5959 115.2416 55.1738 168.3657 -65.7968 -113.6431 1.9025 124.2824 68.2468 -176.2076 -53.8276 121.0521 -124.5393 -1.0896 -66.3989 57.2948 175.8983 -174.4597 -50.766 67.8376 60.0389 -176.2674 -57.6638 2.5816 -97.8408 101.134 -2.629 111.6022 -123.9779 113.085 -68.6342 -6.3044 171.9765 -129.2434 49.0374 178.1985 -0.111 -0.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 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 -0.0110755619 0.000000 1.204326 0.000000 1.648249 2.048365 0.000000 2.090921 2.703875 1.096764 0.000000 2.314320 2.115215 1.092410 1.770121 0.000000 2.751832 2.268982 4.205427 4.668549 4.375287 0.000000 3.343139 2.739159 4.701130 5.320413 4.800290 0.964195 0.000000 3.345504 2.721742 4.680661 5.037293 4.705162 0.964237 1.538672 0.000000 1.496914 2.589114 2.763739 2.820406 3.667978 3.188099 3.834344 3.855834 0.000000 2.096734 3.171456 3.048324 3.272427 4.038092 3.831281 4.279017 4.632919 1.094776 0.000000 2.069078 2.812944 3.619699 3.741237 4.375122 2.542122 3.199934 3.210655 1.093921 1.780327 0.000000 2.479503 3.571830 3.198751 2.698996 4.125910 4.310074 5.100323 4.762175 1.506533 2.163211 2.178810 0.000000 3.482059 4.647067 3.777773 3.166712 4.789063 5.565585 6.298387 6.072561 2.497163 2.640893 3.279334 1.331443 0.000000 2.883114 3.747680 3.633489 2.993280 4.373625 4.288617 5.184473 4.525583 2.214049 3.108901 2.549519 1.087407 2.104227 0.000000 4.387994 5.498219 4.537939 3.739616 5.472955 6.411510 7.203484 6.819211 3.487018 3.721318 4.183162 2.105206 1.084613 2.441276 0.000000 3.749965 4.949638 3.930070 3.526379 5.005363 5.943185 6.558574 6.576811 2.755181 2.442333 3.603569 2.120457 1.087289 3.084535 1.851099 0.000000 2.560344 3.085481 1.513333 2.230527 2.181008 5.070845 5.382813 5.725346 3.280008 3.025262 4.216440 3.857331 4.060377 4.595077 4.902355 3.793554 0.000000 2.846576 3.091687 2.167987 3.124534 2.546123 4.917452 5.033744 5.634835 3.672829 3.306436 4.433251 4.571489 4.900051 5.315961 5.824580 4.566025 1.092108 0.000000 2.778387 3.620310 2.176659 2.564568 3.095832 5.325122 5.677974 6.053291 2.959968 2.446691 3.958835 3.426403 3.371930 4.337233 4.254742 2.890920 1.091190 1.784965 0.000000 3.510767 3.931148 2.112296 2.586053 2.463972 6.047197 6.364244 6.635412 4.260391 4.030577 5.241439 4.602649 4.624147 5.282197 5.313838 4.339133 1.094321 1.766003 1.769596 0.000000 2.0969113 1.3641180 0.9145046 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= 212 RedAO= T EigKep= 3.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -365.379292482137 -365.379292482 1 3.619692832286e+02 -1.569991966775e+03 4.765589901531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=514776744. IVT= 156390 IEndB= 156390 NGot= 2952790016 MDV= 2442844965 LenX= 2442844965 LenY= 2442799580 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2952789600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=514626865. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.91D-15 1.59D-09 XBig12= 5.54D+01 2.63D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.91D-15 1.59D-09 XBig12= 8.53D+00 4.87D-01. 60 vectors produced by pass 2 Test12= 8.91D-15 1.59D-09 XBig12= 2.19D-01 7.42D-02. 60 vectors produced by pass 3 Test12= 8.91D-15 1.59D-09 XBig12= 1.93D-03 6.10D-03. 60 vectors produced by pass 4 Test12= 8.91D-15 1.59D-09 XBig12= 1.16D-05 4.13D-04. 60 vectors produced by pass 5 Test12= 8.91D-15 1.59D-09 XBig12= 5.34D-08 2.37D-05. 46 vectors produced by pass 6 Test12= 8.91D-15 1.59D-09 XBig12= 2.86D-10 2.09D-06. 6 vectors produced by pass 7 Test12= 8.91D-15 1.59D-09 XBig12= 1.40D-12 1.35D-07. 3 vectors produced by pass 8 Test12= 8.91D-15 1.59D-09 XBig12= 1.84D-14 1.61D-08. 1 vectors produced by pass 9 Test12= 8.91D-15 1.59D-09 XBig12= 7.79D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.725 7.712 112.251 -1.286 1.738 62.501 82.926 7.356 118.454 -2.489 4.329 71.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.700S Mon Dec 9 11:23:10 2024 -10.47017 -10.46852 -10.45488 -1.29408 -1.27165 -1.08474 -1.05506 -0.98501 -0.91348 -0.83032 -0.79875 -0.79480 -0.76277 -0.73531 -0.70977 -0.70069 -0.69011 -0.67613 -0.65874 -0.63272 -0.62758 -0.62282 -0.61630 -0.58987 -0.56817 -0.50690 -0.22000 -0.12900 -0.07278 -0.06522 -0.04473 -0.04294 -0.03250 -0.01981 -0.01509 -0.00922 0.00002 0.00170 0.01352 0.02216 0.02739 0.03102 0.03961 0.04180 0.05133 0.05378 0.07025 0.07233 0.08050 0.09056 0.09481 0.09770 0.10255 0.11387 0.11938 0.12963 0.13170 0.14158 0.14605 0.15170 0.17256 0.17685 0.18259 0.18708 0.19693 0.19837 0.20770 0.21911 0.22240 0.22891 0.25018 0.26170 0.27171 0.28057 0.30087 0.31955 0.35771 0.37732 0.44635 0.51727 0.52244 0.53521 0.57539 0.58140 0.60724 0.61537 0.62947 0.65214 0.66462 0.68436 0.71783 0.73037 0.74484 0.76228 0.80615 0.84027 0.84788 0.86655 0.87991 0.88728 0.90159 0.90639 0.92120 0.93254 0.95573 0.96924 0.98839 1.00246 1.01402 1.01938 1.03194 1.06551 1.07389 1.07857 1.09200 1.11067 1.14405 1.17027 1.19438 1.20103 1.25719 1.29388 1.32396 1.35088 1.40328 1.42650 1.43590 1.45507 1.49813 1.52302 1.55497 1.58656 1.59399 1.65805 1.69527 1.72730 1.75443 1.76785 1.80616 1.84074 1.86691 1.87021 1.92716 1.93297 1.96467 1.98503 2.01026 2.01967 2.04797 2.06145 2.09116 2.11673 2.14981 2.15982 2.18366 2.18675 2.19383 2.22229 2.26114 2.29648 2.31736 2.33306 2.35524 2.39941 2.42488 2.44828 2.46437 2.47477 2.50210 2.53629 2.56208 2.57111 2.57468 2.59047 2.60884 2.63245 2.66652 2.70750 2.73964 2.77340 2.79209 2.81536 2.82177 2.86761 2.96834 2.97235 3.04913 3.19579 3.22590 3.23579 3.27910 3.32949 3.36200 3.38609 3.41583 3.42818 3.43388 3.45980 3.63366 4.06623 4.15353 4.25983 4.30997 4.37359 4.51069 4.56756 4.61923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C H H O H H C H H C C H H H C H H H -0.210615 0.082929 -0.205955 0.251179 0.262138 -0.708545 0.408876 0.407277 -0.185238 0.224756 0.258775 -0.052740 -0.266500 0.195928 0.201956 0.168205 -0.462835 0.214784 0.187241 0.228383 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 17 C N C O C C C C -0.210615 0.082929 0.307362 0.107608 0.298293 0.143188 0.103662 0.167573 1.00000 -3.83029071e-01 5.74933739e-01 3.53121966e-02 8.37252224e+01 7.71157967e+00 1.12250802e+02 -1.28632583e+00 1.73789857e+00 6.25005497e+01 -186.4634 -15.4206 -0.0005 -0.0004 -0.0002 7.9980 13.7879 36.3338 78.8780 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 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 -186.4627 33.0722 78.8663 86.6397 127.5613 144.9928 176.8262 207.9567 242.9543 264.3788 289.8148 406.5655 426.5809 433.2146 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