Gaussian 16 GINC-COMP-2-20 MICNIC Scaling factors ES64L-G16RevC.01 21-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 3 11 11 81 (5D, 7F) 6-311++G(2d,2p) 2 2 C*V[C*(NNO)] C*V[C*(NNO)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity pbe1pbe 44.0128 0 1 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; g16 /share/apps/G16revC.01/AVX/g16/l1.exe "/scratch/25641.1.all.q/Gau-26199.inp" -scrdir="/scratch/25641.1.all.q/" nprocshared=4 mem=16GB chk=N2O.chk # opt freq 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Scaling factors Berny optimization. R1 R2 1 2 2 3 1.1934 1.3742 estimate D2E/DX2|estimate D2E/DX2 A1 A2 1 1 2 2 3 3 -1 -2 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 45 6 18 18 A1 A2 B1 B2 39 6 18 18 A1 A2 B1 B2 126 87 54.8331262860 3 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01636 0.01636 0.86432 1.27434 R1 R2 A1 A2 2.11429 2.22710 3.14159 3.14159 -0.00027 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00021 0.00006 0.00000 0.00000 -0.00021 0.00002 0.00000 0.00000 2.11407 2.22712 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000133 0.000137 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.859483e-08 Optimization completed. -- Stationary point found. R1 R2 1 2 2 3 1.1188 1.1785 -DE/DX = -0.0003|-DE/DX = 0.0 A1 1 2 3 -1 -1 180.0 -DE/DX|=|0.0 1 10071000 10071000 10081000 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; 0.000000 1.193424 0.000000 2.567618 1.374194 0.000000 N2O C*V 4 C2V 4 C1 1 10071000 10071000 10081000 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; 0.0000000 10.2059363 10.2059363 -19.31375 -14.62404 -14.53404 -1.18662 -1.06401 -0.64497 -0.53482 -0.53482 -0.51933 -0.35996 -0.35996 -0.07706 -0.07706 -0.03004 0.07077 0.08583 0.10239 0.10239 0.14684 0.16851 0.16851 0.23633 0.26105 0.26105 0.31477 0.36430 0.51025 0.71048 0.71048 0.74568 0.78182 0.78182 0.79897 0.79897 0.85018 0.97534 0.97534 1.02282 1.08109 1.09863 1.09863 1.13771 1.13771 1.20931 1.54224 1.54224 1.56334 1.56334 1.60158 1.90549 2.18117 2.18117 2.28815 2.61650 3.63804 3.63804 3.92278 3.92278 4.10871 4.57868 4.57868 4.62987 4.65327 4.65327 4.71026 4.71026 4.81286 4.94545 4.94545 5.12775 5.12775 5.65927 5.86399 6.69541 6.69541 6.90108 6.90108 7.27013 35.28614 35.78183 49.99170 1-SG. 0.0000 0.0000 -0.9230 0.9230 -15.8914 -15.8914 -18.3082 0.0000 0.0000 0.0000 0.8056 0.8056 -1.6112 0.0000 0.0000 0.0000 0.0000 0.0000 4.1734 0.0000 0.0000 0.4848 0.0000 0.0000 0.4848 0.0000 -13.3013 -13.3013 -122.5262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.4338 -23.1451 -23.1451 0.0000 0.0000 0.0000 10071000 10071000 10081000 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; 0.000000 1.118834 0.000000 2.297365 1.178531 0.000000 N2O C*V 4 C2V 4 C1 1 10071000 10071000 10081000 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; 0.0000000 12.7897122 12.7897122 = 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI) (PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) 1 2 3 7 7 8 -0.000000000 -0.000000000 0.167284249 -0.000000000 -0.000000000 -0.015934906 -0.000000000 -0.000000000 -0.151349343 0.167284249 0.075383880 11 -184.525462818 PT45.300S 2023-08-21T16:14:32.000 1-SG. Mulliken charges: 1 1 2 3 N N O -0.198803 0.340052 -0.141249 -0.00000 -19.30885 -14.61498 -14.48043 -1.29086 -1.12869 -0.63106 -0.59133 -0.59133 -0.49993 -0.36323 -0.36323 -0.01303 -0.01303 0.01650 0.09239 0.10472 0.10472 0.15017 0.16796 0.16796 0.18810 0.24234 0.27074 0.27074 0.33110 0.36588 0.60283 0.70244 0.70244 0.77050 0.77050 0.80355 0.80355 0.81408 0.87562 1.03338 1.05789 1.05789 1.09248 1.09930 1.09930 1.13897 1.13897 1.20987 1.59836 1.59836 1.66445 1.70653 1.70653 1.96900 2.33916 2.33916 2.57574 2.72770 3.70008 3.70008 4.00452 4.00452 4.38830 4.45062 4.55900 4.55900 4.56281 4.56281 4.72908 4.75305 4.75305 5.06984 5.06984 5.20389 5.20389 5.95517 6.14589 6.69394 6.69394 6.96601 6.96601 7.26926 35.35755 36.18232 50.11942 1-SG. Mulliken charges: 1 1 2 3 N N O -0.129577 0.355826 -0.226249 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0586 0.0586 -15.2891 -15.2891 -19.0603 0.0000 0.0000 0.0000 1.2571 1.2571 -2.5141 0.0000 0.0000 0.0000 0.0000 0.0000 5.2103 0.0000 0.0000 1.0273 0.0000 0.0000 1.0273 0.0000 -12.3330 -12.3330 -105.3614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.1110 -19.3559 -19.3559 0.0000 0.0000 0.0000 (PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) 0 1-SG -184.5254628 5.146E-9 1.252E-4 0.9345917,0.9345917,-1.8691834,0.,0.,0. C*V [C*(N1N1O1)] 0. 0. -0.0230577 -0.000000000 -0.000000000 0.000266446 -0.000000000 -0.000000000 -0.000264662 -0.000000000 -0.000000000 -0.000001784 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; Gaussian 16 GINC-COMP-2-20 MICNIC Scaling factors ES64L-G16RevC.01 2 C*V[C*(NNO)] RPBE1PBE 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-311++G(2d,2p) Freq 10071000 10071000 10081000 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 1 2 2 3 1.1188 1.1785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 1 1 2 2 3 3 -1 -2 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.16984 0.16984 0.81720 1.31810 R1 R2 A1 A2 2.11429 2.22710 3.14159 3.14159 -0.00027 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00002 0.00000 -0.00000 -0.00021 0.00002 0.00000 0.00000 2.11408 2.22712 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000133 0.000131 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.739449e-08 Optimization completed. -- Stationary point found. R1 R2 1 2 2 3 1.1188 1.1785 -DE/DX = -0.0003|-DE/DX = 0.0 A1 1 2 3 -1 -1 180.0 -DE/DX|=|0.0 1 6-311++G(2d,2p) (5D, 7F) 45 6 18 18 A1 A2 B1 B2 39 6 18 18 A1 A2 B1 B2 81 126 87 11 11 61.2195189403 3 3 3 1.00e+00 60 F 0.000000 1.118834 0.000000 2.297365 1.178531 0.000000 N2O C*V 4 C2V 4 C1 1 10071000 10071000 10081000 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;; 0.0000000 12.7897122 12.7897122 (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) 1 -184.525462818 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=9155657. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 6.42D-15 8.33D-09 XBig12= 4.34D+01 4.46D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.42D-15 8.33D-09 XBig12= 3.25D+01 1.79D+00. 9 vectors produced by pass 2 Test12= 6.42D-15 8.33D-09 XBig12= 3.48D-01 1.50D-01. 9 vectors produced by pass 3 Test12= 6.42D-15 8.33D-09 XBig12= 4.09D-03 1.49D-02. 9 vectors produced by pass 4 Test12= 6.42D-15 8.33D-09 XBig12= 1.75D-05 9.94D-04. 9 vectors produced by pass 5 Test12= 6.42D-15 8.33D-09 XBig12= 5.95D-08 5.70D-05. 5 vectors produced by pass 6 Test12= 6.42D-15 8.33D-09 XBig12= 1.01D-10 2.53D-06. 2 vectors produced by pass 7 Test12= 6.42D-15 8.33D-09 XBig12= 2.55D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 17.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30.200S 2023-08-21T16:14:44.000 -19.30885 -14.61498 -14.48043 -1.29086 -1.12869 -0.63106 -0.59133 -0.59133 -0.49993 -0.36323 -0.36323 -0.01303 -0.01303 0.01650 0.09239 0.10472 0.10472 0.15017 0.16796 0.16796 0.18810 0.24234 0.27074 0.27074 0.33110 0.36588 0.60283 0.70244 0.70244 0.77050 0.77050 0.80355 0.80355 0.81408 0.87562 1.03338 1.05789 1.05789 1.09248 1.09930 1.09930 1.13897 1.13897 1.20987 1.59836 1.59836 1.66445 1.70653 1.70653 1.96900 2.33916 2.33916 2.57574 2.72770 3.70008 3.70008 4.00452 4.00452 4.38830 4.45062 4.55900 4.55900 4.56281 4.56281 4.72908 4.75305 4.75305 5.06984 5.06984 5.20389 5.20389 5.95517 6.14589 6.69394 6.69394 6.96601 6.96601 7.26926 35.35755 36.18232 50.11942 1-SG. Mulliken charges: 1 1 2 3 N N O -0.129577 0.355826 -0.226249 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 N N O -0.129577 0.355826 -0.226249 -0.00000 10.650 -0.000 10.650 0.000 0.000 31.335 13.682 -0.000 13.682 -0.000 -0.000 66.784 -0.0016 -0.0016 -0.0012 10.3974 10.3974 633.3036 633.3036 1363.1025 2383.0635 1 2 3 4 PI|PI|SG|SG 633.3035 633.3035 1363.1025 2383.0635 14.2537 14.2537 15.1054 14.0916 3.3682 3.3682 16.5364 47.1502 5.2578 5.2578 70.4883 412.4306 0.27 -0.33 -0.00 -0.52 0.65 -0.00 0.22 -0.28 0.00 -0.33 -0.27 0.00 0.65 0.52 0.00 -0.28 -0.22 -0.00 -0.00 0.00 -0.63 0.00 -0.00 -0.22 -0.00 0.00 0.74 0.00 -0.00 -0.56 -0.00 0.00 0.80 0.00 -0.00 -0.21 7 7 8 298.150 1.00000 1 2 3 7 7 8 14.00307 14.00307 15.99491 44.00106 0.00000 141.10882 141.10882 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 0.61381 29983.0 911.18 911.18 1961.20 3428.70 0.011420 0.014074 0.015018 -0.009861 -184.514043 -184.511389 -184.510444 -184.535324 8.832 7.015 52.363 0.000 0.000 0.000 0.889 2.981 37.271 0.592 1.987 14.279 7.350 2.047 0.813 0.343348e+05 4.535735 10.443916 0.614521e+10 9.788537 22.538939 0.616148e-05 -5.210315 -11.997194 0.110277e+01 0.042487 0.097829 0.100000e+01 0.000000 0.000000 0.114723e+08 7.059649 16.255442 0.485737e+03 2.686401 6.185668 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0586 0.0586 -15.2891 -15.2891 -19.0603 0.0000 0.0000 0.0000 1.2571 1.2571 -2.5141 0.0000 0.0000 0.0000 0.0000 0.0000 5.2103 0.0000 0.0000 1.0273 0.0000 0.0000 1.0273 0.0000 -12.3330 -12.3330 -105.3614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.1110 -19.3559 -19.3559 0.0000 0.0000 0.0000 (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) 0 1-SG -184.5254628 1.526E-9 1.252E-4 0.0114199 0.0140742 -184.5113886 -184.5104444 -184.5353238 0.9345917,0.9345917,-1.8691834,0.,0.,0. C*V [C*(N1N1O1)] 0. 0. -0.0230571 -0.111092 0. 0. 0. -0.111092 0. 0. 0. -0.7472198 0.2269127 0. 0. 0. 0.2269127 0. 0. 0. 2.1548797 -0.1158208 0. 0. 0. -0.1158208 0. 0. 0. -1.40766 10.6496455|0.|10.6496455|0.|0.|31.3345796 -0.000000000 -0.000000000 0.000266417 -0.000000000 -0.000000000 -0.000264609 -0.000000000 -0.000000000 -0.000001807 44.0128 AuxInfo=1/0/N:1,2,3/CRV:1.1,2.2,3.1/rA:3N1N2O1/rB:s1;s2;/rC:;;;