Gaussian 03 31-Aug-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF STO-3G FOpt #N uhf/sto-3g FOpt=(CalcFC,z-matrix) Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6729;0,1.2229,-.508;0,-1.2229,-.508;0,2.1584,-.0313;0,.7791,-1.4596;0,-2.1584,-.0313;0,-.7791,-1.4596; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-11879.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_C2v_2.chk #N uhf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=2,16=1,25=1,30=1/1,2,3 4/7=2/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/6=3,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 PAm2_C2v_2 0 2 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.22733 0.76225 0.90855 0.99761 1.04286 3.01208 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000086 0.000090 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.218734e-09 Optimization completed. -- Stationary point found. 1 19.9420626 9.6271102 6.4927225 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.668;0,1.271,-.4769;0,-1.271,-.4769;0,2.2411,-.19;0,1.1422,-1.4814;0,-2.2411,-.19;0,-1.1422,-1.4814; 20.6823016 8.7135692 6.1306796 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|Beta|Orbitals: 0.7532 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5.926 0.000 23.127 0.000 0.000 16.511 3.263 0.000 18.824 0.000 0.000 15.818 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.16202 0.01611 0.01611 -0.00359 -0.00364 -0.00359 -0.00364 293.43445 5.20489 5.20489 -16.06278 -16.28120 -16.06278 -16.28120 104.70470 1.85723 1.85723 -5.73160 -5.80954 -5.73160 -5.80954 97.87920 1.73617 1.73617 -5.35797 -5.43082 -5.35797 -5.43082 1 2 3 4 5 6 7 2.907271 0.197848 0.197848 -0.010614 -0.010759 -0.010614 -0.010759 -1.369792 -0.098454 -0.098454 0.021621 -0.010262 0.021621 -0.010262 -1.537479 -0.099394 -0.099394 -0.011007 0.021021 -0.011007 0.021021 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.008846 -0.008846 0.002022 0.000242 -0.002022 -0.000242 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.5375 -1.3698 2.9073 -332.378 -296.127 628.505 -118.601 -105.665 224.266 -110.869 -98.777 209.647 1 P 31 0.0 -0.6881 0.7256 0.0 0.7256 0.6881 1.0 0.0 0.0 -0.1078 -0.0901 0.1978 -4.157 -3.474 7.631 -1.483 -1.239 2.723 -1.387 -1.159 2.545 2 N 14 0.0 0.6881 0.7256 0.0 0.7256 -0.6881 1.0 0.0 0.0 -0.1078 -0.0901 0.1978 -4.157 -3.474 7.631 -1.483 -1.239 2.723 -1.387 -1.159 2.545 3 N 14 0.0 -0.0616 0.9981 1.0 0.0 0.0 0.0 0.9981 0.0616 -0.0111 -0.0106 0.0217 -5.939 -5.663 11.602 -2.119 -2.021 4.14 -1.981 -1.889 3.87 4 H 1 1.0 0.0 0.0 0.0 1.0 -0.0077 0.0 0.0077 1.0 -0.0108 -0.0103 0.021 -5.74 -5.477 11.217 -2.048 -1.954 4.003 -1.915 -1.827 3.742 5 H 1 0.0 0.0616 0.9981 1.0 0.0 0.0 0.0 0.9981 -0.0616 -0.0111 -0.0106 0.0217 -5.939 -5.663 11.602 -2.119 -2.021 4.14 -1.981 -1.889 3.87 6 H 1 1 2 3 4 5 6 7 15 7 7 1 1 1 1 -0.017926913 0.000000000 0.000000000 -0.041299724 0.000000000 -0.019511061 -0.041299724 0.000000000 0.019511061 0.065960783 0.000000000 -0.014807668 -0.015697602 0.000000000 0.072934100 0.065960783 0.000000000 0.014807668 -0.015697602 0.000000000 -0.072934100 0.072934100 0.034341320 0.7530 0.7530 0.7530 0.7530 0.7530 7 -446.680980270 0.7530 0.7530 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.16935 0.01412 0.01412 -0.00366 -0.00364 -0.00366 -0.00364 306.70620 4.56202 4.56202 -16.37139 -16.24893 -16.37139 -16.24893 109.44039 1.62784 1.62784 -5.84172 -5.79802 -5.84172 -5.79802 102.30618 1.52173 1.52173 -5.46091 -5.42006 -5.46091 -5.42006 1 2 3 4 5 6 7 2.903150 0.195916 0.195916 -0.010062 -0.010025 -0.010062 -0.010025 -1.368381 -0.099320 -0.099320 0.024312 -0.013069 0.024312 -0.013069 -1.534769 -0.096596 -0.096596 -0.014250 0.023094 -0.014250 0.023094 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.001993 -0.001993 0.000060 -0.005527 -0.000060 0.005527 PT213.100S 2011-08-31T18:28:20.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.5348 -1.3684 2.9032 -331.792 -295.822 627.614 -118.392 -105.557 223.948 -110.674 -98.676 209.35 1 P 31 0.0 0.8844 -0.4667 0.0 0.4667 0.8844 1.0 0.0 0.0 -0.1004 -0.0955 0.1959 -3.871 -3.685 7.556 -1.381 -1.315 2.696 -1.291 -1.229 2.52 2 N 14 0.0 0.8844 0.4667 0.0 -0.4667 0.8844 1.0 0.0 0.0 -0.1004 -0.0955 0.1959 -3.871 -3.685 7.556 -1.381 -1.315 2.696 -1.291 -1.229 2.52 3 N 14 0.0 -0.0016 1.0 1.0 0.0 0.0 0.0 1.0 0.0016 -0.0142 -0.0101 0.0243 -7.603 -5.369 12.972 -2.713 -1.916 4.629 -2.536 -1.791 4.327 4 H 1 0.0 0.989 0.1478 1.0 0.0 0.0 0.0 -0.1478 0.989 -0.0139 -0.01 0.0239 -7.414 -5.349 12.762 -2.645 -1.909 4.554 -2.473 -1.784 4.257 5 H 1 0.0 0.0016 1.0 1.0 0.0 0.0 0.0 1.0 -0.0016 -0.0142 -0.0101 0.0243 -7.603 -5.369 12.972 -2.713 -1.916 4.629 -2.536 -1.791 4.327 6 H 1 (A1)|(B2)|(A1)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|The|electronic|state|is|2-B1.|Alpha|occ.|eigenvalues|--|-78.87965|-15.22860|-15.22851|-7.20416|-5.04267|Alpha|occ.|eigenvalues|--|-5.02379|-5.02108|-1.09063|-1.00176|-0.67809|Alpha|occ.|eigenvalues|--|-0.63878|-0.55880|-0.41254|-0.40872|-0.32196|Alpha|occ.|eigenvalues|--|-0.31449|-0.13740|Alpha|virt.|eigenvalues|--|0.45497|0.47612|0.62685|0.62827|0.78709|Alpha|virt.|eigenvalues|--|0.91548|Beta|occ.|eigenvalues|--|-78.87106|-15.22619|-15.22610|-7.19094|-5.01728|Beta|occ.|eigenvalues|--|-5.01622|-4.99513|-1.07500|-0.99249|-0.64435|Beta|occ.|eigenvalues|--|-0.61507|-0.55714|-0.40582|-0.33781|-0.28825|Beta|occ.|eigenvalues|--|-0.26909|Beta|virt.|eigenvalues|--|0.31655|0.46128|0.49918|0.63250|0.65869|Beta|virt.|eigenvalues|--|0.79354|0.91697|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.122105|0.252741|0.252741|-0.031895|-0.031353|-0.031895|2|N|0.252741|6.667044|-0.020313|0.344855|0.343156|0.000918|3|N|0.252741|-0.020313|6.667044|0.000918|-0.009817|0.344855|4|H|-0.031895|0.344855|0.000918|0.536142|-0.018192|-0.000048|5|H|-0.031353|0.343156|-0.009817|-0.018192|0.549152|0.000212|6|H|-0.031895|0.000918|0.344855|-0.000048|0.000212|0.536142|7|H|-0.031353|-0.009817|0.343156|0.000212|0.005722|-0.018192|7|1|P|-0.031353|2|N|-0.009817|3|N|0.343156|4|H|0.000212|5|H|0.005722|6|H|-0.018192|7|H|0.549152|Mulliken|atomic|charges:|1|1|P|0.498910|2|N|-0.578584|3|N|-0.578584|4|H|0.168008|5|H|0.161121|6|H|0.168008|7|H|0.161121|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.498910|2|N|-0.249455|3|N|-0.249455|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.013795|-0.049872|-0.049872|-0.000593|-0.000513|-0.000593|2|N|-0.049872|0.110889|0.001667|0.000227|0.000189|0.000006|3|N|-0.049872|0.001667|0.110889|0.000006|0.000057|0.000227|4|H|-0.000593|0.000227|0.000006|-0.008977|-0.000293|-0.000001|5|H|-0.000513|0.000189|0.000057|-0.000293|-0.009212|0.000001|6|H|-0.000593|0.000006|0.000227|-0.000001|0.000001|-0.008977|7|H|-0.000513|0.000057|0.000189|0.000001|0.000318|-0.000293|7|1|P|-0.000513|2|N|0.000057|3|N|0.000189|4|H|0.000001|5|H|0.000318|6|H|-0.000293|7|H|-0.009212|Mulliken|atomic|spin|densities:|1|1|P|0.911840|2|N|0.063164|3|N|0.063164|4|H|-0.009631|5|H|-0.009453|6|H|-0.009631|7|H|-0.009453|Sum|of|Mulliken|spin|densities=|1.00000|APT|atomic|charges:|1|1|P|0.505447|2|N|-0.586615|3|N|-0.586614|4|H|0.185008|5|H|0.148883|6|H|0.185008|7|H|0.148883|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.505447|2|N|-0.252723|3|N|-0.252723|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|213.5969|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.3609|Tot=|0.3609|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-24.1140|YY=|-20.0648|ZZ=|-21.5160|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-2.2157|YY=|1.8334|ZZ=|0.3823|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-7.6169|XYY=|0.0000|XXY=|0.0000|XXZ=|0.7022|XZZ=|0.0000|YZZ=|0.0000|YYZ=|4.5935|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-19.1436|YYYY=|-116.1096|ZZZZ=|-74.1591|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-30.4743|XXZZ=|-17.3914|YYZZ=|-38.0550|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|1.108977021578D+02|E-N=-1.283116950818D+03|KE=|4.420100702646D+02 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|The|electronic|state|is|2-B1.|Alpha|occ.|eigenvalues|--|-78.91658|-15.23173|-15.23163|-7.23482|-5.07329|Alpha|occ.|eigenvalues|--|-5.05424|-5.05153|-1.08383|-1.02202|-0.71483|Alpha|occ.|eigenvalues|--|-0.59474|-0.55781|-0.46430|-0.41462|-0.34154|Alpha|occ.|eigenvalues|--|-0.32014|-0.14915|Alpha|virt.|eigenvalues|--|0.44817|0.51747|0.70059|0.73659|0.78663|Alpha|virt.|eigenvalues|--|0.82836|Beta|occ.|eigenvalues|--|-78.90816|-15.22915|-15.22906|-7.22183|-5.04815|Beta|occ.|eigenvalues|--|-5.04707|-5.02628|-1.06756|-1.01184|-0.66356|Beta|occ.|eigenvalues|--|-0.59255|-0.55555|-0.46232|-0.33768|-0.30482|Beta|occ.|eigenvalues|--|-0.27297|Beta|virt.|eigenvalues|--|0.30189|0.47196|0.54761|0.70773|0.74007|Beta|virt.|eigenvalues|--|0.79556|0.83207|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.015115|0.250240|0.250240|-0.023554|-0.020202|-0.023554|2|N|0.250240|6.658876|-0.013108|0.351941|0.348947|0.000635|3|N|0.250240|-0.013108|6.658876|0.000635|-0.002694|0.351941|4|H|-0.023554|0.351941|0.000635|0.549850|-0.033258|-0.000028|5|H|-0.020202|0.348947|-0.002694|-0.033258|0.551138|0.000035|6|H|-0.023554|0.000635|0.351941|-0.000028|0.000035|0.549850|7|H|-0.020202|-0.002694|0.348947|0.000035|0.001535|-0.033258|7|1|P|-0.020202|2|N|-0.002694|3|N|0.348947|4|H|0.000035|5|H|0.001535|6|H|-0.033258|7|H|0.551138|Mulliken|atomic|charges:|1|1|P|0.571916|2|N|-0.594836|3|N|-0.594836|4|H|0.154379|5|H|0.154499|6|H|0.154379|7|H|0.154499|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.571916|2|N|-0.285958|3|N|-0.285958|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.996016|-0.049231|-0.049231|-0.000305|-0.000258|-0.000305|2|N|-0.049231|0.120050|0.001289|-0.000413|-0.000433|0.000003|3|N|-0.049231|0.001289|0.120050|0.000003|-0.000027|-0.000413|4|H|-0.000305|-0.000413|0.000003|-0.008837|-0.000203|0.000000|5|H|-0.000258|-0.000433|-0.000027|-0.000203|-0.008844|0.000001|6|H|-0.000305|0.000003|-0.000413|0.000000|0.000001|-0.008837|7|H|-0.000258|-0.000027|-0.000433|0.000001|0.000067|-0.000203|7|1|P|-0.000258|2|N|-0.000027|3|N|-0.000433|4|H|0.000001|5|H|0.000067|6|H|-0.000203|7|H|-0.008844|Mulliken|atomic|spin|densities:|1|1|P|0.896427|2|N|0.071238|3|N|0.071238|4|H|-0.009755|5|H|-0.009697|6|H|-0.009755|7|H|-0.009697|Sum|of|Mulliken|spin|densities=|1.00000|Electronic|spatial|extent|(au):|<R**2>=|225.4285|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.5344|Tot=|0.5344|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-24.0775|YY=|-19.6298|ZZ=|-21.2145|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-2.4369|YY=|2.0108|ZZ=|0.4261|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-7.6351|XYY=|0.0000|XXY=|0.0000|XXZ=|0.6484|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.4496|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-19.1114|YYYY=|-128.3866|ZZZZ=|-71.5571|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-33.2853|XXZZ=|-17.0517|YYZZ=|-36.6179|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|1.091422327806D+02|E-N=-1.279115216629D+03|KE=|4.419041174615D+02 (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.71061785 H1BN=1.01163857 H1CN=1.01274509 N1PX=132.00968823 H1BNP=121.514831 H1CNP=124.70054729 Version=AM64L-G03RevD.02 State=2-B1 HF=-446.6809803 S2=0.752995 S2-1=0. S2A=0.750004 RMSD=2.741e-09 RMSF=1.922e-05 Thermal=0. Dipole=0.2102461,0.,0. PG=C02V [C2(P1),SGV(H4N2)] 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 6 C2V[C2(P),SGV(H4N2)] UHF STO-3G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/STO-3G Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:1,0,0;2.1448,0,1.271;2.1448,0,-1.271;1.8579,0,2.2411;3.1494,0,1.1422;1.8579,0,-2.2411;3.1494,0,-1.1422; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/STO-3G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/6=3,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_C2v_2 Z-Matrix taken from the checkpoint file: PAm2_C2v_2.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. N,3,N1P,1,N1PX,2,0.,0 N,3,N1P,1,N1PX,2,180.,0 H,4,H1BN,3,H1BNP,1,0.,0 H,4,H1CN,3,H1CNP,1,180.,0 H,5,H1BN,3,H1BNP,1,0.,0 H,5,H1CN,3,H1CNP,1,180.,0 Variables: N1P=1.71061785 H1BN=1.01163857 H1CN=1.01274509 N1PX=132.00968823 H1BNP=121.514831 H1CNP=124.70054729 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.24978 0.79637 0.97129 1.20912 1.25530 1.98004 Angle between quadratic step and forces= 40.05 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000086 0.000099 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.285613e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.710618 0.000000 1.710618 2.542086 0.000000 2.399747 1.011639 3.523887 0.000000 2.434000 1.012745 2.613960 1.695716 0.000000 2.399747 3.523887 1.011639 4.482290 3.621434 0.000000 2.434000 2.613960 1.012745 3.621434 2.284398 1.695716 0.000000 H4N2P(2) C2V 4 C2 2 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.668;0,1.271,-.4769;0,-1.271,-.4769;0,2.2411,-.19;0,1.1422,-1.4814;0,-2.2411,-.19;0,-1.1422,-1.4814; 20.6823016 8.7135692 6.1306796 1 -446.680980270 0.7530 0.7530 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5.912 0.000 24.787 0.000 0.000 16.670 3.211 0.000 18.716 0.000 0.000 14.801 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.16935 0.01412 0.01412 -0.00366 -0.00364 -0.00366 -0.00364 306.70620 4.56201 4.56201 -16.37138 -16.24892 -16.37138 -16.24892 109.44039 1.62784 1.62784 -5.84172 -5.79802 -5.84172 -5.79802 102.30617 1.52172 1.52172 -5.46091 -5.42006 -5.46091 -5.42006 1 2 3 4 5 6 7 2.903150 0.195916 0.195916 -0.010062 -0.010025 -0.010062 -0.010025 -1.368381 -0.099320 -0.099320 0.024312 -0.013069 0.024312 -0.013069 -1.534769 -0.096596 -0.096596 -0.014250 0.023094 -0.014250 0.023094 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.001993 -0.001993 0.000060 -0.005527 -0.000060 0.005527 PT34.400S 2011-08-31T18:32:17.000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.5348 -1.3684 2.9032 -331.792 -295.822 627.614 -118.392 -105.557 223.948 -110.674 -98.676 209.35 1 P 31 0.0 0.8844 -0.4667 0.0 0.4667 0.8844 1.0 0.0 0.0 -0.1004 -0.0955 0.1959 -3.871 -3.685 7.556 -1.381 -1.315 2.696 -1.291 -1.229 2.52 2 N 14 0.0 0.8844 0.4667 0.0 -0.4667 0.8844 1.0 0.0 0.0 -0.1004 -0.0955 0.1959 -3.871 -3.685 7.556 -1.381 -1.315 2.696 -1.291 -1.229 2.52 3 N 14 0.0 -0.0016 1.0 1.0 0.0 0.0 0.0 1.0 0.0016 -0.0142 -0.0101 0.0243 -7.603 -5.369 12.972 -2.713 -1.916 4.629 -2.536 -1.791 4.327 4 H 1 0.0 0.989 0.1478 1.0 0.0 0.0 0.0 -0.1478 0.989 -0.0139 -0.01 0.0239 -7.414 -5.349 12.762 -2.645 -1.909 4.554 -2.473 -1.784 4.257 5 H 1 0.0 0.0016 1.0 1.0 0.0 0.0 0.0 1.0 -0.0016 -0.0142 -0.0101 0.0243 -7.603 -5.369 12.972 -2.713 -1.916 4.629 -2.536 -1.791 4.327 6 H 1 -659.2977 -599.9476 -197.9886 -4.7477 -1.2031 -0.0050 -0.0035 -0.0026 6.9410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A2|B1|A2|B1|A1|A1|B2|B2|A1|B2|A1|A1|B2|B2|A1 -659.2977 -599.9476 -197.9886 98.0759 396.3852 965.3000 969.9788 1012.6617 1162.1250 1915.0126 1948.9871 4042.4380 4043.9339 4253.6160 4253.9489 1.2170 1.2665 1.0413 1.0546 2.7204 3.5272 2.3471 1.6989 1.5953 1.1180 1.1168 1.0521 1.0508 1.1007 1.1000 0.3117 0.2686 0.0241 0.0060 0.2518 1.9364 1.3011 1.0264 1.2694 2.4156 2.4995 10.1295 10.1247 11.7337 11.7278 0.0000 595.8659 0.0000 0.4105 1.5046 7.7285 50.3352 42.6763 51.9539 0.3204 5.9029 1.5436 4.2666 0.9995 0.5604 4.1177 2.5017 3.3405 4.3992 0.6811 10.8544 3.2930 0.3584 7.5887 23.4471 7.4392 139.8982 2.3338 9.5364 68.4279 0.7500 0.7500 0.7500 0.7500 0.5330 0.1144 0.7500 0.7500 0.2932 0.7500 0.3251 0.1268 0.7500 0.7500 0.7020 0.8571 0.8571 0.8571 0.8571 0.6954 0.2053 0.8571 0.8571 0.4535 0.8571 0.4906 0.2250 0.8571 0.8571 0.8249 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.42 0.00 0.00 -0.56 0.00 0.00 0.42 0.00 0.00 0.56 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.45 0.00 0.00 -0.53 0.00 0.00 -0.45 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.52 0.00 0.00 -0.47 0.00 0.00 -0.52 0.00 0.00 0.47 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.58 0.00 0.00 0.41 0.00 0.00 -0.58 0.00 0.00 0.41 0.00 0.00 0.00 0.00 -0.12 0.00 0.20 0.10 0.00 -0.20 0.10 0.00 0.11 0.41 0.00 0.51 0.06 0.00 -0.11 0.41 0.00 -0.51 0.06 0.00 0.00 0.15 0.00 0.24 -0.12 0.00 -0.24 -0.12 0.00 0.37 -0.51 0.00 -0.11 -0.09 0.00 -0.37 -0.51 0.00 0.11 -0.09 0.00 0.12 0.00 0.00 -0.09 0.17 0.00 -0.09 -0.17 0.00 0.02 -0.25 0.00 -0.58 0.24 0.00 0.02 0.25 0.00 -0.58 -0.24 0.00 0.10 0.00 0.00 -0.12 0.01 0.00 -0.12 -0.01 0.00 -0.27 0.51 0.00 0.37 -0.04 0.00 -0.27 -0.51 0.00 0.37 0.04 0.00 0.00 0.09 0.00 -0.03 -0.11 0.00 0.03 -0.11 0.00 -0.17 0.38 0.00 0.52 -0.19 0.00 0.17 0.38 0.00 -0.52 -0.19 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.05 0.04 0.00 -0.12 0.49 0.00 -0.49 0.04 0.00 -0.12 -0.49 0.00 -0.49 -0.04 0.00 0.00 -0.01 0.00 -0.05 0.04 0.00 0.05 0.04 0.00 0.12 -0.49 0.00 0.49 -0.03 0.00 -0.12 -0.49 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.45 -0.14 0.00 0.08 0.52 0.00 0.45 -0.14 0.00 -0.08 0.52 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.45 0.14 0.00 -0.08 -0.52 0.00 0.45 -0.14 0.00 -0.08 0.52 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 0.04 0.00 0.50 0.15 0.00 0.06 0.47 0.00 0.50 -0.15 0.00 0.06 -0.47 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 -0.04 0.00 0.51 0.15 0.00 0.06 0.46 0.00 -0.51 0.15 0.00 -0.06 0.46 15 7 7 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 15 7 7 1 1 1 1 30.97376 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 63.01121 87.26017 207.11848 294.37865 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.99259 0.41818 0.29423 20.68230 8.71357 6.13068 149906.8 141.11 570.31 1388.85 1395.58 1456.99 1672.04 2755.27 2804.15 5816.16 5818.31 6120.00 6120.48 0.057096 0.061120 0.062064 0.030537 -446.623884 -446.619860 -446.618916 -446.650443 38.353 10.844 66.354 0.000 0.000 1.377 0.889 2.981 38.341 0.889 2.981 21.813 36.576 4.882 4.822 1 0.604 1.951 3.492 2 0.763 1.478 0.976 0.899563e-14 -14.045968 -32.342037 0.164642e+13 12.216540 28.129623 0.175240e-25 -25.756367 -59.306227 1 0.209331e+01 0.320834 0.738747 2 0.450841e+00 -0.345977 -0.796641 0.320731e+01 0.506141 1.165433 1 0.265220e+01 0.423606 0.975388 2 0.117324e+01 0.069388 0.159773 0.200000e+01 0.301030 0.693147 0.196599e+08 7.293582 16.794093 0.130553e+05 4.115787 9.476950 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|The|electronic|state|is|2-B1.|Alpha|occ.|eigenvalues|--|-78.91658|-15.23173|-15.23163|-7.23482|-5.07329|Alpha|occ.|eigenvalues|--|-5.05424|-5.05153|-1.08383|-1.02202|-0.71483|Alpha|occ.|eigenvalues|--|-0.59474|-0.55781|-0.46430|-0.41462|-0.34154|Alpha|occ.|eigenvalues|--|-0.32014|-0.14915|Alpha|virt.|eigenvalues|--|0.44817|0.51747|0.70059|0.73659|0.78663|Alpha|virt.|eigenvalues|--|0.82836|Beta|occ.|eigenvalues|--|-78.90816|-15.22915|-15.22906|-7.22183|-5.04815|Beta|occ.|eigenvalues|--|-5.04707|-5.02628|-1.06756|-1.01184|-0.66356|Beta|occ.|eigenvalues|--|-0.59255|-0.55555|-0.46232|-0.33768|-0.30482|Beta|occ.|eigenvalues|--|-0.27297|Beta|virt.|eigenvalues|--|0.30189|0.47196|0.54761|0.70773|0.74007|Beta|virt.|eigenvalues|--|0.79556|0.83207|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.015115|0.250240|0.250240|-0.023554|-0.020202|-0.023554|2|N|0.250240|6.658876|-0.013108|0.351941|0.348947|0.000635|3|N|0.250240|-0.013108|6.658876|0.000635|-0.002694|0.351941|4|H|-0.023554|0.351941|0.000635|0.549850|-0.033258|-0.000028|5|H|-0.020202|0.348947|-0.002694|-0.033258|0.551138|0.000035|6|H|-0.023554|0.000635|0.351941|-0.000028|0.000035|0.549850|7|H|-0.020202|-0.002694|0.348947|0.000035|0.001535|-0.033258|7|1|P|-0.020202|2|N|-0.002694|3|N|0.348947|4|H|0.000035|5|H|0.001535|6|H|-0.033258|7|H|0.551138|Mulliken|atomic|charges:|1|1|P|0.571916|2|N|-0.594836|3|N|-0.594836|4|H|0.154379|5|H|0.154499|6|H|0.154379|7|H|0.154499|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.571916|2|N|-0.285958|3|N|-0.285958|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.996016|-0.049231|-0.049231|-0.000305|-0.000258|-0.000305|2|N|-0.049231|0.120050|0.001289|-0.000413|-0.000433|0.000003|3|N|-0.049231|0.001289|0.120050|0.000003|-0.000027|-0.000413|4|H|-0.000305|-0.000413|0.000003|-0.008837|-0.000203|0.000000|5|H|-0.000258|-0.000433|-0.000027|-0.000203|-0.008844|0.000001|6|H|-0.000305|0.000003|-0.000413|0.000000|0.000001|-0.008837|7|H|-0.000258|-0.000027|-0.000433|0.000001|0.000067|-0.000203|7|1|P|-0.000258|2|N|-0.000027|3|N|-0.000433|4|H|0.000001|5|H|0.000067|6|H|-0.000203|7|H|-0.008844|Mulliken|atomic|spin|densities:|1|1|P|0.896427|2|N|0.071238|3|N|0.071238|4|H|-0.009755|5|H|-0.009697|6|H|-0.009755|7|H|-0.009697|Sum|of|Mulliken|spin|densities=|1.00000|APT|atomic|charges:|1|1|P|0.746654|2|N|-0.624955|3|N|-0.624955|4|H|0.135630|5|H|0.115998|6|H|0.135630|7|H|0.115998|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.746654|2|N|-0.373327|3|N|-0.373327|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|225.4285|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.5344|Tot=|0.5344|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-24.0775|YY=|-19.6298|ZZ=|-21.2145|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-2.4369|YY=|2.0108|ZZ=|0.4261|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-7.6351|XYY=|0.0000|XXY=|0.0000|XXZ=|0.6484|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.4496|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-19.1114|YYYY=|-128.3866|ZZZZ=|-71.5571|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-33.2853|XXZZ=|-17.0517|YYZZ=|-36.6179|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|1.091422327806D+02|E-N=-1.279115216632D+03|KE=|4.419041174622D+02 (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.71061785 H1BN=1.01163857 H1CN=1.01274509 N1PX=132.00968823 H1BNP=121.514831 H1CNP=124.70054729 Version=AM64L-G03RevD.02 State=2-B1 HF=-446.6809803 S2=0.752995 S2-1=0. S2A=0.750004 RMSD=5.341e-10 RMSF=1.922e-05 ZeroPoint=0.0570965 Thermal=0.0611199 Dipole=0.2102461,0.,0. DipoleDeriv=0.8229684,0.,0.,0.,0.3922207,0.,0.,0.,1.0247727,-0.475527,0.,-0.4172395,0.,-0.8987956,0.,-0.0719277,0.,-0.5005417,-0.475527,0.,0.4172395,0.,-0.8987957,0.,0.0719277,0.,-0.5005417,0.0705134,0.,-0.0538108,0.,0.3296479,0.,0.0297838,0.,0.0067285,-0.0064706,0.,-0.0104099,0.,0.3730374,0.,-0.0468974,0.,-0.0185731,0.0705134,0.,0.0538108,0.,0.3296479,0.,-0.0297838,0.,0.0067285,-0.0064706,0.,0.0104099,0.,0.3730374,0.,0.0468974,0.,-0.0185731 Polar=16.6700513,0.,5.9117118,0.,0.,24.7866439 PolarDeriv=-9.582463,0.,-0.7264923,0.0000003,0.,-4.8608595,0.,-1.9714599,0.,0.,-0.0000002,0.,0.,0.,0.0000004,-2.9271653,0.,0.0000002,-0.9591255,0.,0.3059897,-0.878256,0.,1.3548533,0.,-0.2528722,0.,0.,0.5625377,0.,0.6274089,0.,1.0037438,-0.2397025,0.,-2.9718027,-0.9591256,0.,0.3059898,0.8782558,0.,1.3548526,0.,-0.2528723,0.,0.,-0.5625375,0.,-0.6274087,0.,-1.0037442,-0.2397026,0.,2.9718034,-0.5902373,0.,0.0281476,1.9976226,0.,-0.5100763,0.,-0.3669089,0.,0.,1.7345471,0.,0.4941674,0.,0.1484628,-0.1609624,0.,8.5756435,6.3405943,0.,0.0291088,2.0848508,0.,1.5856528,0.,1.605511,0.,0.,0.342945,0.,0.2763332,0.,-0.0780482,1.8642473,0.,1.2306074,-0.5902374,0.,0.0281476,-1.9976224,0.,-0.5100757,0.,-0.3669089,0.,0.,-1.7345471,0.,-0.4941674,0.,-0.1484625,-0.1609624,0.,-8.5756439,6.3405944,0.,0.029109,-2.0848509,0.,1.585653,0.,1.605511,0.,0.,-0.342945,0.,-0.2763333,0.,0.0780483,1.8642476,0.,-1.2306078 HyperPolar=7.4254037,0.,20.2705066,0.,0.,0.,-0.0000064,-42.3050662,0.,-0.0000062 PG=C02V [C2(P1),SGV(H4N2)] NImag=3 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 31-Aug-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 3-21G FOpt #N uhf/3-21g FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.668;0,1.271,-.4769;0,-1.271,-.4769;0,2.2411,-.19;0,1.1422,-1.4814;0,-2.2411,-.19;0,-1.1422,-1.4814; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_C2v_2.chk #N uhf/3-21g FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.24988 0.65985 0.96024 1.17289 1.25377 1.96297 -2.52497262e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000224 0.000286 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.310892e-07 Optimization completed. -- Stationary point found. 1 20.6823016 8.7135692 6.1306796 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6645;0,1.3108,-.4794;0,-1.3108,-.4794;0,2.2549,-.1582;0,1.1898,-1.4699;0,-2.2549,-.1582;0,-1.1898,-1.4699; 20.8166117 8.2543918 5.9106480 -79.40465 -15.45477 -15.45459 -7.46610 -5.35945 -5.34884 -5.34635 -1.17033 -1.10789 -0.79050 -0.67279 -0.63710 -0.55848 -0.50093 -0.43096 -0.41649 -0.23764 0.18949 0.24990 0.30801 0.34782 0.34955 0.39983 0.58076 0.63571 0.70709 0.72230 1.11634 1.23376 1.25478 1.37280 1.39459 1.40628 1.50657 1.58044 1.68135 1.84511 2.52578 2.63150 -79.39805 -15.44911 -15.44893 -7.45798 -5.34498 -5.34357 -5.32910 -1.15162 -1.09206 -0.74994 -0.66896 -0.63298 -0.55410 -0.43141 -0.39469 -0.35942 0.13632 0.20470 0.25847 0.31744 0.35255 0.37464 0.40268 0.60259 0.70544 0.71720 0.73392 1.11480 1.23421 1.25643 1.37244 1.42719 1.43922 1.51146 1.58676 1.68535 1.84837 2.53302 2.64541 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.868915 -1.095105 -1.095105 0.334362 0.326286 0.334362 0.326286 0.00000 0.0000 0.0000 -1.8178 1.8178 -29.1072 -19.3351 -23.8606 0.0000 0.0000 0.0000 -5.0062 4.7659 0.2404 0.0000 0.0000 0.0000 0.0000 0.0000 -16.8175 0.0000 0.0000 -1.4789 0.0000 0.0000 -1.4160 0.0000 -33.2174 -118.2816 -86.4284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -38.9412 -23.3139 -39.6378 0.0000 0.0000 0.0000 0.7570 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.20352 0.05275 0.05275 -0.00445 -0.00442 -0.00445 -0.00442 368.59514 17.04340 17.04340 -19.87520 -19.75485 -19.87520 -19.75485 131.52391 6.08151 6.08151 -7.09197 -7.04902 -7.09197 -7.04902 122.95010 5.68507 5.68507 -6.62965 -6.58951 -6.62965 -6.58951 1 2 3 4 5 6 7 2.368019 0.331523 0.331523 -0.012088 -0.012110 -0.012088 -0.012110 -1.111827 -0.167325 -0.167325 0.029099 -0.017027 0.029099 -0.017027 -1.256192 -0.164197 -0.164197 -0.017011 0.029138 -0.017011 0.029138 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000035 0.005357 -0.001570 -0.005357 0.001570 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.2562 -1.1118 2.368 -271.568 -240.359 511.927 -96.902 -85.766 182.668 -90.585 -80.175 170.761 1 P 31 0.0 0.9999 -0.0112 0.0 0.0112 0.9999 1.0 0.0 0.0 -0.1673 -0.1642 0.3315 -6.453 -6.333 12.786 -2.303 -2.26 4.562 -2.153 -2.112 4.265 2 N 14 0.0 0.9999 0.0112 0.0 -0.0112 0.9999 1.0 0.0 0.0 -0.1673 -0.1642 0.3315 -6.453 -6.333 12.786 -2.303 -2.26 4.562 -2.153 -2.112 4.265 3 N 14 0.0 -0.1139 0.9935 1.0 0.0 0.0 0.0 0.9935 0.1139 -0.0176 -0.0121 0.0297 -9.404 -6.45 15.854 -3.356 -2.301 5.657 -3.137 -2.151 5.288 4 H 1 0.0 0.9994 0.034 1.0 0.0 0.0 0.0 -0.034 0.9994 -0.0171 -0.0121 0.0292 -9.113 -6.462 15.575 -3.252 -2.306 5.558 -3.04 -2.155 5.195 5 H 1 0.0 0.1139 0.9935 1.0 0.0 0.0 0.0 0.9935 -0.1139 -0.0176 -0.0121 0.0297 -9.404 -6.45 15.854 -3.356 -2.301 5.657 -3.137 -2.151 5.288 6 H 1 1 2 3 4 5 6 7 15 7 7 1 1 1 1 -0.019203568 0.000000000 0.000000000 0.021548345 0.000000000 0.031164198 0.021548345 0.000000000 -0.031164198 0.001596747 0.000000000 -0.013067231 -0.013543308 0.000000000 -0.000307363 0.001596747 0.000000000 0.013067231 -0.013543308 0.000000000 0.000307363 0.031164198 0.013720838 0.7570 11 -449.600466508 0.7570 0.7570 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.20572 0.05034 0.05034 -0.00428 -0.00424 -0.00428 -0.00424 372.57335 16.26525 16.26525 -19.14920 -18.94415 -19.14920 -18.94415 132.94343 5.80385 5.80385 -6.83291 -6.75974 -6.83291 -6.75974 124.27709 5.42550 5.42550 -6.38749 -6.31909 -6.38749 -6.31909 1 2 3 4 5 6 7 2.388442 0.327648 0.327648 -0.011895 -0.011842 -0.011895 -0.011842 -1.123613 -0.165995 -0.165995 0.028267 -0.017015 0.028267 -0.017015 -1.264829 -0.161653 -0.161653 -0.016372 0.028857 -0.016372 0.028857 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000704 -0.000704 0.006706 -0.002005 -0.006706 0.002005 PT78.400S 2011-08-31T18:35:31.000 1 2 3 4 5 6 7 P N N H H H H 0.852496 0.101091 0.101091 -0.013353 -0.013986 -0.013353 -0.013986 1.00000 -79.40872 -15.45334 -15.45312 -7.46906 -5.36268 -5.35159 -5.34918 -1.16464 -1.11110 -0.78886 -0.67679 -0.64636 -0.55568 -0.49523 -0.42926 -0.41592 -0.24391 0.18857 0.24846 0.30922 0.34919 0.35276 0.40134 0.58295 0.63564 0.69768 0.71470 1.13179 1.23261 1.24846 1.38975 1.39087 1.41094 1.52289 1.58379 1.67970 1.80087 2.51430 2.63534 -79.40202 -15.44783 -15.44762 -7.46082 -5.34764 -5.34630 -5.33199 -1.14650 -1.09585 -0.74581 -0.67334 -0.64261 -0.55136 -0.42587 -0.39432 -0.35966 0.13022 0.20394 0.25918 0.32300 0.35570 0.36898 0.40400 0.60521 0.70600 0.70726 0.72633 1.13050 1.23323 1.25030 1.38930 1.42302 1.44307 1.52767 1.59000 1.68344 1.80404 2.52138 2.64889 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.842145 -1.086856 -1.086856 0.336864 0.328920 0.336864 0.328920 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.856888 0.097494 0.097494 -0.012703 -0.013234 -0.012703 -0.013234 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.2648 -1.1236 2.3884 -273.436 -242.907 516.342 -97.569 -86.675 184.244 -91.208 -81.025 172.233 1 P 31 0.0 0.9877 -0.1561 0.0 0.1561 0.9877 1.0 0.0 0.0 -0.1661 -0.1615 0.3276 -6.406 -6.23 12.637 -2.286 -2.223 4.509 -2.137 -2.078 4.215 2 N 14 0.0 0.9877 0.1561 0.0 -0.1561 0.9877 1.0 0.0 0.0 -0.1661 -0.1615 0.3276 -6.406 -6.23 12.637 -2.286 -2.223 4.509 -2.137 -2.078 4.215 3 N 14 0.0 -0.1454 0.9894 1.0 0.0 0.0 0.0 0.9894 0.1454 -0.0174 -0.0119 0.0293 -9.261 -6.347 15.608 -3.305 -2.265 5.569 -3.089 -2.117 5.206 4 H 1 0.0 0.999 0.0436 1.0 0.0 0.0 0.0 -0.0436 0.999 -0.0171 -0.0118 0.0289 -9.125 -6.318 15.443 -3.256 -2.255 5.511 -3.044 -2.108 5.151 5 H 1 0.0 0.1454 0.9894 1.0 0.0 0.0 0.0 0.9894 -0.1454 -0.0174 -0.0119 0.0293 -9.261 -6.347 15.608 -3.305 -2.265 5.569 -3.089 -2.117 5.206 6 H 1 0.0000 0.0000 -1.6977 1.6977 -29.0670 -19.4981 -23.8617 0.0000 0.0000 0.0000 -4.9247 4.6442 0.2806 0.0000 0.0000 0.0000 0.0000 0.0000 -16.6149 0.0000 0.0000 -1.4335 0.0000 0.0000 -0.9929 0.0000 -33.1006 -125.6323 -85.8604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -40.4115 -23.0907 -40.5040 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1) (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1) (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.73972261 H1BN=0.99717494 H1CN=0.99788603 N1PX=131.10736499 H1BNP=120.10308785 H1CNP=124.14293329 Version=AM64L-G03RevD.02 State=2-B1 HF=-449.6004665 S2=0.756966 S2-1=0. S2A=0.75003 RMSD=1.590e-09 RMSF=7.830e-05 Thermal=0. Dipole=0.667934,0.,0. PG=C02V [C2(P1),SGV(H4N2)] 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 6 C2V[C2(P),SGV(H4N2)] UHF 3-21G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/3-21G Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:1,0,0;2.1438,0,1.3108;2.1438,0,-1.3108;1.8226,0,2.2549;3.1343,0,1.1898;1.8226,0,-2.2549;3.1343,0,-1.1898; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/3-21G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=5,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_C2v_2 Z-Matrix taken from the checkpoint file: PAm2_C2v_2.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. N,3,N1P,1,N1PX,2,0.,0 N,3,N1P,1,N1PX,2,180.,0 H,4,H1BN,3,H1BNP,1,0.,0 H,4,H1CN,3,H1CNP,1,180.,0 H,5,H1BN,3,H1BNP,1,0.,0 H,5,H1CN,3,H1CNP,1,180.,0 Variables: N1P=1.73972261 H1BN=0.99717494 H1CN=0.99788603 N1PX=131.10736499 H1BNP=120.10308785 H1CNP=124.14293329 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.20807 0.60906 0.80900 1.04081 1.05525 1.59777 Angle between quadratic step and forces= 15.16 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000224 0.000323 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.523847e-07 Optimization completed. -- Stationary point found. 1 0.000000 1.739723 0.000000 1.739723 2.621689 0.000000 2.400251 0.997175 3.580158 0.000000 2.443594 0.997886 2.689720 1.689634 0.000000 2.400251 3.580158 0.997175 4.509756 3.686015 0.000000 2.443594 2.689720 0.997886 3.686015 2.379695 1.689634 0.000000 H4N2P(2) C2V 4 C2 2 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6645;0,1.3108,-.4794;0,-1.3108,-.4794;0,2.2549,-.1582;0,1.1898,-1.4699;0,-2.2549,-.1582;0,-1.1898,-1.4699; 20.8166117 8.2543918 5.9106480 1 -449.600466508 0.7570 0.7570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 15.283 0.000 36.895 0.000 0.000 27.848 11.118 0.000 28.188 0.000 0.000 22.452 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.20572 0.05034 0.05034 -0.00428 -0.00424 -0.00428 -0.00424 372.57331 16.26525 16.26525 -19.14919 -18.94414 -19.14919 -18.94414 132.94342 5.80385 5.80385 -6.83291 -6.75974 -6.83291 -6.75974 124.27708 5.42550 5.42550 -6.38748 -6.31909 -6.38748 -6.31909 1 2 3 4 5 6 7 2.388442 0.327648 0.327648 -0.011895 -0.011842 -0.011895 -0.011842 -1.123613 -0.165995 -0.165995 0.028267 -0.017015 0.028267 -0.017015 -1.264829 -0.161653 -0.161653 -0.016372 0.028857 -0.016372 0.028857 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000704 -0.000704 0.006706 -0.002005 -0.006706 0.002005 PT61.300S 2011-08-31T18:37:24.000 -79.40872 -15.45334 -15.45312 -7.46906 -5.36268 -5.35159 -5.34918 -1.16464 -1.11110 -0.78886 -0.67679 -0.64636 -0.55568 -0.49523 -0.42926 -0.41592 -0.24391 0.18857 0.24846 0.30922 0.34919 0.35276 0.40134 0.58295 0.63564 0.69768 0.71470 1.13179 1.23261 1.24846 1.38975 1.39087 1.41094 1.52289 1.58379 1.67970 1.80087 2.51430 2.63534 -79.40202 -15.44783 -15.44762 -7.46082 -5.34764 -5.34630 -5.33199 -1.14650 -1.09585 -0.74581 -0.67334 -0.64261 -0.55136 -0.42587 -0.39432 -0.35966 0.13022 0.20394 0.25918 0.32300 0.35570 0.36898 0.40400 0.60521 0.70600 0.70726 0.72633 1.13050 1.23323 1.25030 1.38930 1.42302 1.44307 1.52767 1.59000 1.68344 1.80404 2.52138 2.64889 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.842145 -1.086856 -1.086856 0.336864 0.328920 0.336864 0.328920 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.856888 0.097494 0.097494 -0.012703 -0.013234 -0.012703 -0.013234 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.2648 -1.1236 2.3884 -273.436 -242.907 516.342 -97.569 -86.675 184.244 -91.208 -81.025 172.233 1 P 31 0.0 0.9877 -0.1561 0.0 0.1561 0.9877 1.0 0.0 0.0 -0.1661 -0.1615 0.3276 -6.406 -6.23 12.637 -2.286 -2.223 4.509 -2.137 -2.078 4.215 2 N 14 0.0 0.9877 0.1561 0.0 -0.1561 0.9877 1.0 0.0 0.0 -0.1661 -0.1615 0.3276 -6.406 -6.23 12.637 -2.286 -2.223 4.509 -2.137 -2.078 4.215 3 N 14 0.0 -0.1454 0.9894 1.0 0.0 0.0 0.0 0.9894 0.1454 -0.0174 -0.0119 0.0293 -9.261 -6.347 15.608 -3.305 -2.265 5.569 -3.089 -2.117 5.206 4 H 1 0.0 0.999 0.0436 1.0 0.0 0.0 0.0 -0.0436 0.999 -0.0171 -0.0118 0.0289 -9.125 -6.318 15.443 -3.256 -2.255 5.511 -3.044 -2.108 5.151 5 H 1 0.0 0.1454 0.9894 1.0 0.0 0.0 0.0 0.9894 -0.1454 -0.0174 -0.0119 0.0293 -9.261 -6.347 15.608 -3.305 -2.265 5.569 -3.089 -2.117 5.206 6 H 1 -410.9925 -194.1450 -15.7448 -11.6112 -9.2928 -0.0020 -0.0014 0.0032 208.2370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A2|B1|A2|A1|B1|A1|B2|B2|A1|B2|A1|A1|B2|A1|B2 -410.9919 -194.1166 208.2330 346.3972 359.5195 860.8802 866.4982 926.9435 1083.7891 1740.0181 1776.8450 3755.6106 3757.7332 3882.8459 3883.5545 1.0091 1.1100 1.2557 2.7579 1.1906 4.3088 2.7126 1.5629 1.4964 1.1106 1.1041 1.0459 1.0453 1.1011 1.1013 0.1004 0.0246 0.0321 0.1950 0.0907 1.8815 1.2000 0.7912 1.0356 1.9811 2.0538 8.6915 8.6963 9.7811 9.7858 0.0000 32.2419 0.0000 1.0101 847.9335 17.9762 62.5672 45.9219 91.0612 53.9098 37.4913 7.4516 31.9863 28.1679 29.6035 0.3843 6.5311 7.4621 1.6342 1.0276 17.9822 5.2493 0.8728 6.7427 9.0340 3.4386 232.8824 3.5204 124.5952 20.7511 0.7500 0.7500 0.7500 0.7300 0.7500 0.2115 0.7500 0.7500 0.3156 0.7500 0.3348 0.1432 0.7500 0.7404 0.7500 0.8571 0.8571 0.8571 0.8439 0.8571 0.3491 0.8571 0.8571 0.4797 0.8571 0.5016 0.2505 0.8571 0.8509 0.8571 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.29 0.00 0.00 -0.65 0.00 0.00 -0.29 0.00 0.00 0.65 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.46 0.00 0.00 0.53 0.00 0.00 -0.46 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.65 0.00 0.00 -0.27 0.00 0.00 0.65 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.12 0.00 0.20 0.10 0.00 -0.20 0.10 0.00 0.10 0.41 0.00 0.51 0.06 0.00 -0.10 0.41 0.00 -0.51 0.06 -0.01 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.58 0.00 0.00 -0.39 0.00 0.00 -0.58 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.17 0.00 0.26 -0.15 0.00 -0.26 -0.15 0.00 0.38 -0.48 0.00 -0.07 -0.12 0.00 -0.38 -0.48 0.00 0.07 -0.12 0.00 0.14 0.00 0.00 -0.11 0.18 0.00 -0.11 -0.18 0.00 0.01 -0.23 0.00 -0.58 0.24 0.00 0.01 0.23 0.00 -0.58 -0.24 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.27 0.49 0.00 0.41 -0.05 0.00 -0.27 -0.49 0.00 0.41 0.05 0.00 0.00 0.08 0.00 -0.04 -0.10 0.00 0.04 -0.10 0.00 -0.20 0.40 0.00 0.51 -0.16 0.00 0.20 0.40 0.00 -0.51 -0.16 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.05 0.04 0.00 -0.15 0.49 0.00 -0.48 0.04 0.00 -0.15 -0.49 0.00 -0.48 -0.04 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.05 0.04 0.00 0.15 -0.48 0.00 0.49 -0.04 0.00 -0.15 -0.48 0.00 -0.49 -0.04 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.44 -0.17 0.00 0.08 0.52 0.00 0.44 -0.17 0.00 -0.08 0.52 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.44 0.16 0.00 -0.08 -0.52 0.00 0.44 -0.16 0.00 -0.08 0.52 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 -0.04 0.00 0.50 0.16 0.00 0.05 0.47 0.00 -0.50 0.16 0.00 -0.05 0.47 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.04 0.05 0.00 0.50 0.16 0.00 0.05 0.46 0.00 0.50 -0.16 0.00 0.05 -0.46 15 7 7 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 15 7 7 1 1 1 1 30.97376 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 63.01121 86.69716 218.64012 305.33728 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.99904 0.39615 0.28367 20.81661 8.25439 5.91065 140255.4 299.60 498.39 517.27 1238.61 1246.70 1333.66 1559.33 2503.49 2556.48 5403.48 5406.53 5586.54 5587.56 0.053420 0.057720 0.058664 0.027065 -449.547046 -449.542747 -449.541803 -449.573401 36.220 12.849 66.504 0.000 0.000 1.377 0.889 2.981 38.341 0.889 2.981 21.897 34.442 6.887 4.888 1 0.642 1.828 2.059 2 0.724 1.583 1.183 3 0.734 1.556 1.124 0.355442e-12 -12.449232 -28.665415 0.132562e+13 12.122419 27.912901 0.663870e-24 -24.177917 -55.671712 1 0.954490e+00 -0.020228 -0.046578 2 0.533865e+00 -0.272568 -0.627612 3 0.509984e+00 -0.292443 -0.673376 0.247590e+01 0.393733 0.906605 1 0.157752e+01 0.197975 0.455855 2 0.123145e+01 0.090415 0.208188 3 0.121420e+01 0.084291 0.194087 0.200000e+01 0.301030 0.693147 0.196599e+08 7.293582 16.794093 0.136168e+05 4.134074 9.519056 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.6977 1.6977 -29.0670 -19.4981 -23.8617 0.0000 0.0000 0.0000 -4.9247 4.6442 0.2806 0.0000 0.0000 0.0000 0.0000 0.0000 -16.6149 0.0000 0.0000 -1.4335 0.0000 0.0000 -0.9929 0.0000 -33.1006 -125.6323 -85.8604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -40.4115 -23.0907 -40.5040 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1) (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.73972261 H1BN=0.99717494 H1CN=0.99788603 N1PX=131.10736499 H1BNP=120.10308785 H1CNP=124.14293329 Version=AM64L-G03RevD.02 State=2-B1 HF=-449.6004665 S2=0.756966 S2-1=0. S2A=0.75003 RMSD=2.079e-10 RMSF=7.830e-05 ZeroPoint=0.0534205 Thermal=0.0577196 Dipole=0.667934,0.,0. DipoleDeriv=1.0352935,0.,0.,0.,0.2386956,0.,0.,0.,1.0779172,-0.7602749,0.,-0.5538133,0.,-0.9965088,0.,-0.1205508,0.,-0.7822768,-0.760275,0.,0.5538133,0.,-0.9965089,0.,0.1205509,0.,-0.7822768,0.164572,0.,-0.0070123,0.,0.4235768,0.,0.010714,0.,0.1515248,0.0780562,0.,-0.007705,0.,0.4535843,0.,-0.0360256,0.,0.0917934,0.1645721,0.,0.0070122,0.,0.4235767,0.,-0.010714,0.,0.1515248,0.0780562,0.,0.0077051,0.,0.4535843,0.,0.0360255,0.,0.0917934 Polar=27.8483625,0.,15.2832145,-0.0000007,0.,36.8947578 PolarDeriv=-12.5363892,0.,2.8106501,0.0000006,0.,-7.9396668,0.,-2.6089167,0.,0.,-0.0000009,0.,0.0000011,0.,-0.0000015,-4.9788094,0.,0.0000037,-2.4311481,0.,-1.1202384,-0.2202217,0.,4.3003276,0.,-0.0171419,0.,0.,0.8776021,0.,2.1798684,0.,-0.6882908,2.0191429,0.,-2.6874465,-2.4311494,0.,-1.1202397,0.220221,0.,4.3003265,0.,-0.0171425,0.,0.,-0.877602,0.,-2.1798672,0.,0.6882924,2.0191441,0.,2.6874461,-0.4258371,0.,0.1695912,1.5830085,0.,-2.2219361,0.,-0.3990651,0.,0.,1.79954,0.,0.4769768,0.,-0.1861427,-0.6210073,0.,10.162278,9.1251782,0.,-0.4546781,2.7235213,0.,1.8914414,0.,1.7206643,0.,0.,0.4286527,0.,-0.5394927,0.,-0.1674596,1.091268,0.,1.1463978,-0.4258361,0.,0.169591,-1.5830083,0.,-2.2219348,0.,-0.3990645,0.,0.,-1.7995399,0.,-0.4769776,0.,0.1861419,-0.6210074,0.,-10.1622788,9.1251772,0.,-0.4546766,-2.7235219,0.,1.8914434,0.,1.7206643,0.,0.,-0.4286522,0.,0.5394933,0.,0.16746,1.0912689,0.,-1.1463988 HyperPolar=15.0257411,0.,14.728964,0.,-0.0000106,0.,0.0000098,-114.2120068,0.,-0.0000417 PG=C02V [C2(P1),SGV(H4N2)] NImag=2 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 31-Aug-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31G(d) FOpt #N uhf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6645;0,1.3108,-.4794;0,-1.3108,-.4794;0,2.2549,-.1582;0,1.1898,-1.4699;0,-2.2549,-.1582;0,-1.1898,-1.4699; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_C2v_2.chk #N uhf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.20682 0.61475 0.80357 1.04126 1.05689 1.59601 -1.87015583e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000040 0.000176 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.359820e-09 Optimization completed. -- Stationary point found. 1 20.8166117 8.2543918 5.9106480 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6501;0,1.2793,-.4675;0,-1.2793,-.4675;0,2.2204,-.1466;0,1.1722,-1.4566;0,-2.2204,-.1466;0,-1.1722,-1.4566; 21.6880322 8.6323362 6.1746738 -79.96397 -15.54831 -15.54830 -7.50511 -5.40799 -5.39705 -5.39453 -1.17224 -1.12377 -0.79213 -0.68847 -0.65843 -0.57272 -0.49811 -0.43854 -0.41996 -0.24976 0.15870 0.20456 0.25903 0.27641 0.30590 0.34467 0.41913 0.46493 0.55712 0.58130 0.70602 0.87000 0.87336 0.94505 0.97317 1.03886 1.05311 1.11393 1.18183 1.19497 1.19626 1.21991 1.29743 1.33516 1.35090 1.42077 1.43000 1.95957 1.96554 2.10620 2.14465 2.47289 2.52549 2.55406 2.65750 2.78772 2.80360 3.88684 4.10973 4.17747 -79.95757 -15.54281 -15.54279 -7.49733 -5.39349 -5.39261 -5.37818 -1.15562 -1.10890 -0.75188 -0.68526 -0.65483 -0.56777 -0.43236 -0.39877 -0.36990 0.12937 0.16872 0.21249 0.27371 0.29901 0.30861 0.34670 0.43676 0.53191 0.56484 0.59008 0.70621 0.93219 0.93288 0.95463 0.97456 1.06306 1.08255 1.17040 1.18407 1.19928 1.20059 1.22505 1.30162 1.33834 1.35365 1.42731 1.43309 1.97167 1.97691 2.12315 2.16317 2.48647 2.53413 2.55736 2.66200 2.79049 2.80815 3.90012 4.11632 4.18444 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.610956 -1.052942 -1.052942 0.378486 0.368979 0.378486 0.368979 0.00000 0.0000 0.0000 -1.7748 1.7748 -29.8453 -19.0161 -23.6196 0.0000 0.0000 0.0000 -5.6850 5.1443 0.5407 0.0000 0.0000 0.0000 0.0000 0.0000 -16.1895 0.0000 0.0000 -1.3457 0.0000 0.0000 -1.0797 0.0000 -36.7986 -126.0824 -86.4918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -42.3290 -24.3351 -40.8220 0.0000 0.0000 0.0000 0.7675 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.24822 0.05773 0.05773 -0.00473 -0.00469 -0.00473 -0.00469 449.54623 18.65362 18.65362 -21.12355 -20.96010 -21.12355 -20.96010 160.40926 6.65608 6.65608 -7.53741 -7.47909 -7.53741 -7.47909 149.95248 6.22218 6.22218 -7.04606 -6.99154 -7.04606 -6.99154 1 2 3 4 5 6 7 2.592916 0.322884 0.322884 -0.010487 -0.010377 -0.010487 -0.010377 -1.177495 -0.162946 -0.162946 0.025665 -0.016926 0.025665 -0.016926 -1.415421 -0.159938 -0.159938 -0.015177 0.027303 -0.015177 0.027303 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007741 0.007741 0.007565 -0.000243 -0.007565 0.000243 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.4154 -1.1775 2.5929 -305.991 -254.555 560.547 -109.185 -90.832 200.017 -102.068 -84.911 186.978 1 P 31 0.0 0.7716 0.6361 0.0 -0.6361 0.7716 1.0 0.0 0.0 -0.1693 -0.1536 0.3229 -6.531 -5.922 12.453 -2.33 -2.113 4.444 -2.178 -1.975 4.154 2 N 14 0.0 0.7716 -0.6361 0.0 0.6361 0.7716 1.0 0.0 0.0 -0.1693 -0.1536 0.3229 -6.531 -5.922 12.453 -2.33 -2.113 4.444 -2.178 -1.975 4.154 3 N 14 0.0 -0.1765 0.9843 1.0 0.0 0.0 0.0 0.9843 0.1765 -0.0165 -0.0105 0.027 -8.821 -5.595 14.417 -3.148 -1.997 5.144 -2.943 -1.866 4.809 4 H 1 0.0 1.0 0.0055 1.0 0.0 0.0 0.0 -0.0055 1.0 -0.0169 -0.0104 0.0273 -9.032 -5.537 14.568 -3.223 -1.976 5.198 -3.013 -1.847 4.859 5 H 1 0.0 0.1765 0.9843 1.0 0.0 0.0 0.0 0.9843 -0.1765 -0.0165 -0.0105 0.027 -8.821 -5.595 14.417 -3.148 -1.997 5.144 -2.943 -1.866 4.809 6 H 1 1 2 3 4 5 6 7 15 7 7 1 1 1 1 0.027760510 0.000000000 0.000000000 -0.011715742 0.000000000 -0.016731618 -0.011715742 0.000000000 0.016731618 0.001052468 0.000000000 -0.003067241 -0.003216982 0.000000000 0.001112894 0.001052468 0.000000000 0.003067241 -0.003216982 0.000000000 -0.001112894 0.027760510 0.008862074 0.7673 10 -451.920319018 0.7673 0.7673 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.23985 0.05876 0.05876 -0.00482 -0.00486 -0.00482 -0.00486 434.39503 18.98651 18.98651 -21.56488 -21.74438 -21.56488 -21.74438 155.00294 6.77486 6.77486 -7.69489 -7.75893 -7.69489 -7.75893 144.89858 6.33322 6.33322 -7.19327 -7.25314 -7.19327 -7.25314 1 2 3 4 5 6 7 2.545963 0.329225 0.329225 -0.010556 -0.010325 -0.010556 -0.010325 -1.155999 -0.166104 -0.166104 0.026106 -0.017704 0.026106 -0.017704 -1.389965 -0.163121 -0.163121 -0.015550 0.028029 -0.015550 0.028029 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008414 0.008414 0.007956 -0.000524 -0.007956 0.000524 PT163.200S 2011-08-31T18:46:08.000 1 2 3 4 5 6 7 P N N H H H H 0.887227 0.080083 0.080083 -0.011476 -0.012221 -0.011476 -0.012221 1.00000 -79.95453 -15.54712 -15.54712 -7.49734 -5.40002 -5.38969 -5.38704 -1.18522 -1.13101 -0.79720 -0.69484 -0.66324 -0.58159 -0.50640 -0.43676 -0.42415 -0.23987 0.16494 0.20821 0.26363 0.27412 0.30721 0.34307 0.42339 0.46542 0.57308 0.59799 0.70948 0.87975 0.88162 0.93837 0.97159 1.03308 1.04953 1.13971 1.18065 1.19561 1.19931 1.21899 1.31490 1.34757 1.36441 1.42056 1.45758 1.95414 1.96273 2.12051 2.16344 2.48405 2.53045 2.58577 2.67475 2.80693 2.83116 3.89737 4.11318 4.18791 -79.94827 -15.54151 -15.54149 -7.48976 -5.38624 -5.38519 -5.37081 -1.16846 -1.11585 -0.76028 -0.69145 -0.65938 -0.57678 -0.44135 -0.39444 -0.37338 0.13809 0.17459 0.21452 0.27135 0.30481 0.30992 0.34520 0.44083 0.53130 0.58208 0.60657 0.70962 0.94054 0.94162 0.94885 0.97306 1.05631 1.07941 1.18341 1.18984 1.19800 1.20670 1.22650 1.31837 1.35149 1.36778 1.42645 1.46136 1.96660 1.97435 2.13833 2.18283 2.49637 2.53866 2.59039 2.67888 2.80983 2.83674 3.91050 4.12000 4.19496 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.573722 -1.034780 -1.034780 0.379305 0.368614 0.379305 0.368614 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.886893 0.081050 0.081050 -0.011712 -0.012784 -0.011712 -0.012784 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.39 -1.156 2.546 -300.488 -249.908 550.396 -107.222 -89.173 196.395 -100.232 -83.36 183.592 1 P 31 0.0 0.7663 0.6424 0.0 -0.6424 0.7663 1.0 0.0 0.0 -0.1732 -0.1561 0.3292 -6.678 -6.019 12.697 -2.383 -2.148 4.531 -2.228 -2.008 4.235 2 N 14 0.0 0.7663 -0.6424 0.0 0.6424 0.7663 1.0 0.0 0.0 -0.1732 -0.1561 0.3292 -6.678 -6.019 12.697 -2.383 -2.148 4.531 -2.228 -2.008 4.235 3 N 14 0.0 -0.1814 0.9834 1.0 0.0 0.0 0.0 0.9834 0.1814 -0.017 -0.0106 0.0276 -9.08 -5.632 14.712 -3.24 -2.01 5.25 -3.029 -1.879 4.907 4 H 1 0.0 0.9999 0.0115 1.0 0.0 0.0 0.0 -0.0115 0.9999 -0.0177 -0.0103 0.028 -9.449 -5.509 14.958 -3.372 -1.966 5.337 -3.152 -1.838 4.989 5 H 1 0.0 0.1814 0.9834 1.0 0.0 0.0 0.0 0.9834 -0.1814 -0.017 -0.0106 0.0276 -9.08 -5.632 14.712 -3.24 -2.01 5.25 -3.029 -1.879 4.907 6 H 1 0.0000 0.0000 -2.0055 2.0055 -29.8060 -18.7819 -23.7861 0.0000 0.0000 0.0000 -5.6813 5.3428 0.3386 0.0000 0.0000 0.0000 0.0000 0.0000 -16.5225 0.0000 0.0000 -1.6018 0.0000 0.0000 -1.2775 0.0000 -37.0188 -120.7276 -85.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -40.6890 -24.0375 -39.2425 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1) (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.69878008 H1BN=0.9942849 H1CN=0.99482404 N1PX=131.14107147 H1BNP=120.02790903 H1CNP=124.95771224 Version=AM64L-G03RevD.02 State=2-B1 HF=-451.920319 S2=0.767288 S2-1=0. S2A=0.750122 RMSD=8.615e-09 RMSF=1.390e-05 Thermal=0. Dipole=0.7890429,0.,0. PG=C02V [C2(P1),SGV(H4N2)] 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 6 C2V[C2(P),SGV(H4N2)] UHF 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31G(d) Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:1,0,0;2.1177,0,1.2793;2.1177,0,-1.2793;1.7967,0,2.2204;3.1067,0,1.1722;1.7967,0,-2.2204;3.1067,0,-1.1722; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_C2v_2 Z-Matrix taken from the checkpoint file: PAm2_C2v_2.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. N,3,N1P,1,N1PX,2,0.,0 N,3,N1P,1,N1PX,2,180.,0 H,4,H1BN,3,H1BNP,1,0.,0 H,4,H1CN,3,H1CNP,1,180.,0 H,5,H1BN,3,H1BNP,1,0.,0 H,5,H1CN,3,H1CNP,1,180.,0 Variables: N1P=1.69878008 H1BN=0.9942849 H1CN=0.99482404 N1PX=131.14107147 H1BNP=120.02790903 H1CNP=124.95771224 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.20859 0.63070 0.79765 1.07709 1.08777 1.68491 Angle between quadratic step and forces= 43.49 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000040 0.000174 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.994818e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.698780 0.000000 1.698780 2.558675 0.000000 2.359015 0.994285 3.514425 0.000000 2.410842 0.994824 2.643512 1.677732 0.000000 2.359015 3.514425 0.994285 4.440806 3.636712 0.000000 2.410842 2.643512 0.994824 3.636712 2.344369 1.677732 0.000000 H4N2P(2) C2V 4 C2 2 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6501;0,1.2793,-.4675;0,-1.2793,-.4675;0,2.2204,-.1466;0,1.1722,-1.4566;0,-2.2204,-.1466;0,-1.1722,-1.4566; 21.6880322 8.6323362 6.1746738 1 -451.920319018 0.7673 0.7673 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 22.124 0.000 37.266 0.000 0.000 30.954 19.005 0.000 29.511 0.000 0.000 25.958 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.23985 0.05876 0.05876 -0.00482 -0.00486 -0.00482 -0.00486 434.39508 18.98652 18.98652 -21.56493 -21.74441 -21.56493 -21.74441 155.00296 6.77486 6.77486 -7.69490 -7.75894 -7.69490 -7.75894 144.89860 6.33322 6.33322 -7.19329 -7.25315 -7.19329 -7.25315 1 2 3 4 5 6 7 2.545963 0.329225 0.329225 -0.010556 -0.010325 -0.010556 -0.010325 -1.155999 -0.166104 -0.166104 0.026106 -0.017704 0.026106 -0.017704 -1.389965 -0.163121 -0.163121 -0.015550 0.028029 -0.015550 0.028029 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008414 0.008414 0.007956 -0.000524 -0.007956 0.000524 PT91.900S 2011-08-31T18:51:09.000 -79.95453 -15.54712 -15.54712 -7.49734 -5.40002 -5.38969 -5.38704 -1.18522 -1.13101 -0.79720 -0.69484 -0.66324 -0.58159 -0.50640 -0.43676 -0.42415 -0.23987 0.16494 0.20821 0.26363 0.27412 0.30721 0.34307 0.42339 0.46542 0.57308 0.59799 0.70948 0.87975 0.88162 0.93837 0.97159 1.03308 1.04953 1.13971 1.18065 1.19561 1.19931 1.21899 1.31490 1.34757 1.36441 1.42056 1.45758 1.95414 1.96273 2.12051 2.16344 2.48405 2.53045 2.58577 2.67475 2.80693 2.83116 3.89737 4.11318 4.18791 -79.94827 -15.54151 -15.54149 -7.48976 -5.38624 -5.38519 -5.37081 -1.16846 -1.11585 -0.76028 -0.69145 -0.65938 -0.57678 -0.44135 -0.39444 -0.37338 0.13809 0.17459 0.21452 0.27135 0.30481 0.30992 0.34520 0.44083 0.53130 0.58208 0.60657 0.70962 0.94054 0.94162 0.94885 0.97306 1.05631 1.07941 1.18341 1.18984 1.19800 1.20670 1.22650 1.31837 1.35149 1.36778 1.42645 1.46136 1.96660 1.97435 2.13833 2.18283 2.49637 2.53866 2.59039 2.67888 2.80983 2.83674 3.91050 4.12000 4.19496 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.573722 -1.034780 -1.034780 0.379305 0.368614 0.379305 0.368614 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.886893 0.081050 0.081050 -0.011712 -0.012784 -0.011712 -0.012784 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.39 -1.156 2.546 -300.488 -249.908 550.396 -107.222 -89.173 196.395 -100.232 -83.36 183.592 1 P 31 0.0 0.7663 0.6424 0.0 -0.6424 0.7663 1.0 0.0 0.0 -0.1732 -0.1561 0.3292 -6.678 -6.019 12.697 -2.383 -2.148 4.531 -2.228 -2.008 4.235 2 N 14 0.0 0.7663 -0.6424 0.0 0.6424 0.7663 1.0 0.0 0.0 -0.1732 -0.1561 0.3292 -6.678 -6.019 12.697 -2.383 -2.148 4.531 -2.228 -2.008 4.235 3 N 14 0.0 -0.1814 0.9834 1.0 0.0 0.0 0.0 0.9834 0.1814 -0.017 -0.0106 0.0276 -9.08 -5.632 14.712 -3.24 -2.01 5.25 -3.029 -1.879 4.907 4 H 1 0.0 0.9999 0.0115 1.0 0.0 0.0 0.0 -0.0115 0.9999 -0.0177 -0.0103 0.028 -9.449 -5.509 14.958 -3.372 -1.966 5.337 -3.152 -1.838 4.989 5 H 1 0.0 0.1814 0.9834 1.0 0.0 0.0 0.0 0.9834 -0.1814 -0.017 -0.0106 0.0276 -9.08 -5.632 14.712 -3.24 -2.01 5.25 -3.029 -1.879 4.907 6 H 1 -585.6176 -496.9402 -352.8762 -79.1346 -0.0126 -0.0053 0.0010 3.1787 3.2263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A2|B1|A2|B1|A1|A1|B2|B2|A1|B2|A1|A1|B2|A1|B2 -585.6176 -496.9402 -352.8762 -79.1334 367.9934 862.9804 868.5953 917.1045 1086.4416 1742.1843 1777.9319 3831.7797 3832.6115 3950.9170 3951.7631 1.1216 1.3009 1.1198 1.0327 2.7253 3.8997 2.2742 1.7392 1.5465 1.1200 1.1101 1.0475 1.0469 1.1019 1.1015 0.2266 0.1893 0.0822 0.0038 0.2174 1.7111 1.0109 0.8618 1.0755 2.0029 2.0675 9.0614 9.0606 10.1345 10.1351 0.0000 546.0991 0.0000 59.7881 0.5930 32.2363 73.6356 76.8904 104.5627 67.6914 51.4356 17.1525 47.0999 39.9058 41.8800 0.6782 1.9270 4.0508 1.7971 1.2544 12.1702 4.7418 1.2246 3.8166 6.1087 1.1456 218.7875 1.8892 111.7123 19.1093 0.7500 0.7500 0.7500 0.7500 0.6268 0.2591 0.7500 0.7500 0.3659 0.7500 0.4013 0.1323 0.7500 0.7479 0.7500 0.8571 0.8571 0.8571 0.8571 0.7706 0.4116 0.8571 0.8571 0.5358 0.8571 0.5727 0.2337 0.8571 0.8557 0.8571 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 -0.68 0.00 0.00 0.17 0.00 0.00 0.68 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.31 0.00 0.00 0.63 0.00 0.00 0.31 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.66 0.00 0.00 -0.25 0.00 0.00 -0.66 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.65 0.00 0.00 0.28 0.00 0.00 -0.65 0.00 0.00 0.28 0.00 0.00 0.00 0.00 -0.12 0.00 0.20 0.10 0.00 -0.20 0.10 0.00 0.09 0.41 0.00 0.51 0.07 0.00 -0.09 0.41 0.00 -0.51 0.07 0.00 0.00 0.16 0.00 0.25 -0.13 0.00 -0.25 -0.13 0.00 0.38 -0.49 0.00 -0.09 -0.10 0.00 -0.38 -0.49 0.00 0.09 -0.10 0.00 0.11 0.00 0.00 -0.09 0.16 0.00 -0.09 -0.16 0.00 0.04 -0.25 0.00 -0.59 0.22 0.00 0.04 0.25 0.00 -0.59 -0.22 0.00 0.11 0.00 0.00 -0.12 0.02 0.00 -0.12 -0.02 0.00 -0.29 0.50 0.00 0.38 -0.04 0.00 -0.29 -0.50 0.00 0.38 0.04 0.00 0.00 0.08 0.00 -0.03 -0.11 0.00 0.03 -0.11 0.00 -0.19 0.38 0.00 0.52 -0.17 0.00 0.19 0.38 0.00 -0.52 -0.17 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.05 0.04 0.00 -0.14 0.49 0.00 -0.48 0.03 0.00 -0.14 -0.49 0.00 -0.48 -0.03 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.05 0.04 0.00 0.14 -0.49 0.00 0.49 -0.03 0.00 -0.14 -0.49 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.44 -0.16 0.00 0.07 0.52 0.00 0.44 -0.16 0.00 -0.07 0.52 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.44 0.16 0.00 -0.07 -0.53 0.00 0.44 -0.16 0.00 -0.07 0.53 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.04 -0.05 0.00 0.50 0.17 0.00 0.05 0.46 0.00 -0.50 0.17 0.00 -0.05 0.46 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.04 0.05 0.00 0.51 0.17 0.00 0.05 0.46 0.00 0.51 -0.17 0.00 0.05 -0.46 15 7 7 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 15 7 7 1 1 1 1 30.97376 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 63.01121 83.21369 209.06753 292.28122 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 1.04086 0.41429 0.29634 21.68803 8.63234 6.17467 138708.8 529.46 1241.63 1249.71 1319.51 1563.15 2506.61 2558.04 5513.07 5514.27 5684.48 5685.70 0.052831 0.056209 0.057153 0.027172 -451.867488 -451.864110 -451.863166 -451.893147 35.272 9.424 63.099 0.000 0.000 1.377 0.889 2.981 38.341 0.889 2.981 21.768 33.494 3.463 1.612 1 0.741 1.538 1.088 0.317374e-12 -12.498429 -28.778696 0.634273e+12 11.802276 27.175745 0.632415e-24 -24.198998 -55.720252 1 0.495411e+00 -0.305034 -0.702368 0.126388e+01 0.101707 0.234188 1 0.120387e+01 0.080579 0.185541 0.200000e+01 0.301030 0.693147 0.196599e+08 7.293582 16.794093 0.127631e+05 4.105958 9.454317 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.0055 2.0055 -29.8060 -18.7819 -23.7861 0.0000 0.0000 0.0000 -5.6813 5.3428 0.3386 0.0000 0.0000 0.0000 0.0000 0.0000 -16.5225 0.0000 0.0000 -1.6018 0.0000 0.0000 -1.2775 0.0000 -37.0188 -120.7276 -85.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -40.6890 -24.0375 -39.2425 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.69878008 H1BN=0.9942849 H1CN=0.99482404 N1PX=131.14107147 H1BNP=120.02790903 H1CNP=124.95771224 Version=AM64L-G03RevD.02 State=2-B1 HF=-451.920319 S2=0.767288 S2-1=0. S2A=0.750122 RMSD=1.149e-09 RMSF=1.390e-05 ZeroPoint=0.0528314 Thermal=0.0562088 Dipole=0.7890428,0.,0. DipoleDeriv=1.2236137,0.,0.,0.,0.0772591,0.,-0.0000003,0.,1.2843171,-0.8888184,0.,-0.6533902,0.,-0.7779149,0.,-0.2523638,0.,-0.9178849,-0.8888175,0.,0.6533901,0.,-0.7779149,0.,0.2523645,0.,-0.9178848,0.1681073,0.,-0.0179737,0.,0.3658359,0.,0.0087171,0.,0.1780912,0.1089044,0.,-0.0096039,0.,0.3734495,0.,-0.033196,0.,0.0976353,0.1681067,0.,0.0179736,0.,0.365836,0.,-0.0087171,0.,0.1780907,0.1089039,0.,0.0096041,0.,0.3734494,0.,0.0331955,0.,0.0976355 Polar=30.9543776,0.,22.1236172,-0.0000001,0.,37.2661886 PolarDeriv=-8.9299556,0.,3.2476491,0.0000055,0.,-6.4458978,0.,-1.8627767,0.,0.,-0.0000013,0.,0.000014,0.,0.0000076,-5.0864723,0.,-0.0000081,-4.357039,0.,-1.3276339,-0.1427943,0.,3.7354336,0.,0.0657312,0.,0.,0.5282805,0.,1.7004356,0.,-0.7522903,2.3372125,0.,-2.2101701,-4.3570421,0.,-1.3276373,0.1428049,0.,3.7354296,0.,0.0657239,0.,0.,-0.5282798,0.,-1.7004526,0.,0.7522843,2.3372128,0.,2.2101786,-0.2931108,0.,-0.0165759,1.4226922,0.,-2.2253699,0.,-0.335412,0.,0.,1.3920656,0.,0.6435439,0.,-0.1165479,-0.8045603,0.,9.2152691,9.1151208,0.,-0.2796113,2.3835296,0.,1.7128855,0.,1.2010751,0.,0.,0.2045445,0.,-0.5701593,0.,-0.2565197,1.0105848,0.,0.7967862,-0.2931032,0.,-0.016575,-1.4227017,0.,-2.2253711,0.,-0.3354109,0.,0.,-1.3920672,0.,-0.6435424,0.,0.1165495,-0.8045628,0.,-9.215279,9.1151247,0.,-0.2796119,-2.3835347,0.,1.7128877,0.,1.2010762,0.,0.,-0.2045453,0.,0.5701642,0.,0.25652,1.0105852,0.,-0.7967808 HyperPolar=14.9980884,0.,-11.5875483,0.,-0.0000755,0.,0.0000663,-81.7662313,0.,-0.0000698 PG=C02V [C2(P1),SGV(H4N2)] NImag=4 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 31-Aug-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31+G(d) FOpt #N uhf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6501;0,1.2793,-.4675;0,-1.2793,-.4675;0,2.2204,-.1466;0,1.1722,-1.4566;0,-2.2204,-.1466;0,-1.1722,-1.4566; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_C2v_2.chk #N uhf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.20844 0.63077 0.79843 1.07676 1.08816 1.68623 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000010 0.000016 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.214200e-10 Optimization completed. -- Stationary point found. 1 21.6880322 8.6323362 6.1746738 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6512;0,1.2775,-.4681;0,-1.2775,-.4681;0,2.2203,-.1491;0,1.1724,-1.4585;0,-2.2203,-.1491;0,-1.1724,-1.4585; 21.6223341 8.6521660 6.1794587 -79.96675 -15.56221 -15.56220 -7.50883 -5.41130 -5.40117 -5.39855 -1.19747 -1.14288 -0.80865 -0.70677 -0.67536 -0.59456 -0.51463 -0.44625 -0.43048 -0.24909 0.06758 0.07052 0.09349 0.10586 0.15938 0.17848 0.18663 0.20621 0.22179 0.22408 0.23209 0.25863 0.28816 0.32562 0.36957 0.37301 0.41610 0.50346 0.58136 0.62780 0.69500 0.70403 0.83069 0.88960 0.90585 1.04632 1.06563 1.18096 1.18277 1.19091 1.26939 1.30611 1.31876 1.32025 1.35296 1.43020 1.43826 1.48300 1.51287 1.94284 1.95124 2.10830 2.15398 2.48445 2.54931 2.61455 2.68466 2.83940 2.84742 3.90453 4.22649 4.22868 -79.96062 -15.55715 -15.55714 -7.50142 -5.39778 -5.39681 -5.38245 -1.18161 -1.12893 -0.77226 -0.70351 -0.67165 -0.58983 -0.45135 -0.40330 -0.38399 0.06893 0.07195 0.08580 0.09663 0.14790 0.16002 0.18099 0.18995 0.21422 0.22640 0.22689 0.24735 0.26096 0.32411 0.32465 0.37037 0.37927 0.41893 0.50469 0.63620 0.63993 0.70308 0.72260 0.83239 0.95161 0.96927 1.05942 1.06724 1.20109 1.21026 1.22487 1.27634 1.31094 1.32183 1.32208 1.35581 1.43249 1.44168 1.49031 1.51571 1.95432 1.96194 2.12526 2.17221 2.49605 2.55646 2.61843 2.68843 2.84436 2.84996 3.91749 4.23250 4.23489 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.602090 -1.147108 -1.147108 0.436339 0.409723 0.436339 0.409723 0.00000 0.0000 0.0000 -1.9662 1.9662 -31.0943 -19.5151 -24.5536 0.0000 0.0000 0.0000 -6.0400 5.5392 0.5007 0.0000 0.0000 0.0000 0.0000 0.0000 -16.9093 0.0000 0.0000 -1.6525 0.0000 0.0000 -0.5368 0.0000 -45.3249 -128.3105 -91.2908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -44.8612 -27.6008 -41.8760 0.0000 0.0000 0.0000 0.7684 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.20181 0.05242 0.05242 -0.00437 -0.00455 -0.00437 -0.00455 365.49904 16.93712 16.93712 -19.55378 -20.34001 -19.55378 -20.34001 130.41914 6.04358 6.04358 -6.97728 -7.25782 -6.97728 -7.25782 121.91736 5.64961 5.64961 -6.52244 -6.78470 -6.52244 -6.78470 1 2 3 4 5 6 7 2.515249 0.300086 0.300086 -0.009833 -0.009158 -0.009833 -0.009158 -1.137821 -0.151563 -0.151563 0.024206 -0.016374 0.024206 -0.016374 -1.377428 -0.148523 -0.148523 -0.014372 0.025532 -0.014372 0.025532 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008612 0.008612 0.006532 -0.001172 -0.006532 0.001172 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.3774 -1.1378 2.5152 -297.778 -245.979 543.756 -106.254 -87.771 194.026 -99.328 -82.05 181.378 1 P 31 0.0 0.7661 0.6427 0.0 -0.6427 0.7661 1.0 0.0 0.0 -0.1588 -0.1413 0.3001 -6.124 -5.45 11.574 -2.185 -1.945 4.13 -2.043 -1.818 3.861 2 N 14 0.0 0.7661 -0.6427 0.0 0.6427 0.7661 1.0 0.0 0.0 -0.1588 -0.1413 0.3001 -6.124 -5.45 11.574 -2.185 -1.945 4.13 -2.043 -1.818 3.861 3 N 14 0.0 -0.1625 0.9867 1.0 0.0 0.0 0.0 0.9867 0.1625 -0.0154 -0.0098 0.0253 -8.243 -5.247 13.489 -2.941 -1.872 4.813 -2.749 -1.75 4.499 4 H 1 0.0 0.9996 0.0279 1.0 0.0 0.0 0.0 -0.0279 0.9996 -0.0164 -0.0092 0.0256 -8.754 -4.886 13.64 -3.124 -1.744 4.867 -2.92 -1.63 4.55 5 H 1 0.0 0.1625 0.9867 1.0 0.0 0.0 0.0 0.9867 -0.1625 -0.0154 -0.0098 0.0253 -8.243 -5.247 13.489 -2.941 -1.872 4.813 -2.749 -1.75 4.499 6 H 1 1 2 3 4 5 6 7 15 7 7 1 1 1 1 -0.000608408 0.000000000 0.000000000 -0.000839254 0.000000000 -0.001967623 -0.000839254 0.000000000 0.001967623 -0.000043468 0.000000000 0.001084293 0.001186926 0.000000000 0.000414840 -0.000043468 0.000000000 -0.001084293 0.001186926 0.000000000 -0.000414840 0.001967623 0.000846249 9 -451.932189930 0.7683 0.7683 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.20127 0.05240 0.05240 -0.00437 -0.00456 -0.00437 -0.00456 364.52346 16.93134 16.93134 -19.54589 -20.37188 -19.54589 -20.37188 130.07103 6.04152 6.04152 -6.97446 -7.26919 -6.97446 -7.26919 121.59194 5.64769 5.64769 -6.51981 -6.79533 -6.51981 -6.79533 1 2 3 4 5 6 7 2.514456 0.299779 0.299779 -0.009830 -0.009140 -0.009830 -0.009140 -1.137606 -0.151419 -0.151419 0.024208 -0.016367 0.024208 -0.016367 -1.376850 -0.148360 -0.148360 -0.014378 0.025506 -0.014378 0.025506 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008525 0.008525 0.006429 -0.001253 -0.006429 0.001253 PT58.400S 2011-08-31T18:54:16.000 1 2 3 4 5 6 7 P N N H H H H 1.064002 -0.011212 -0.011212 -0.010080 -0.010710 -0.010080 -0.010710 1.00000 -79.96688 -15.56226 -15.56225 -7.50894 -5.41141 -5.40128 -5.39866 -1.19719 -1.14230 -0.80876 -0.70576 -0.67443 -0.59421 -0.51461 -0.44671 -0.43021 -0.24908 0.06762 0.07048 0.09345 0.10587 0.15928 0.17850 0.18664 0.20582 0.22183 0.22413 0.23215 0.25889 0.28864 0.32572 0.36895 0.37284 0.41609 0.50302 0.58133 0.62774 0.69489 0.70428 0.83135 0.88968 0.90584 1.04643 1.06689 1.18110 1.18292 1.19088 1.26846 1.30530 1.31921 1.32016 1.35218 1.42828 1.43851 1.48303 1.51415 1.94329 1.95198 2.10819 2.15443 2.48337 2.54760 2.61370 2.68287 2.84081 2.84787 3.90449 4.22615 4.22913 -79.96076 -15.55721 -15.55720 -7.50154 -5.39789 -5.39692 -5.38256 -1.18132 -1.12835 -0.77244 -0.70250 -0.67070 -0.58951 -0.45135 -0.40369 -0.38375 0.06898 0.07192 0.08579 0.09659 0.14788 0.15992 0.18105 0.18991 0.21392 0.22637 0.22693 0.24743 0.26124 0.32460 0.32475 0.37001 0.37879 0.41891 0.50426 0.63621 0.63987 0.70297 0.72281 0.83304 0.95167 0.96924 1.05953 1.06851 1.20122 1.21022 1.22482 1.27553 1.30997 1.32180 1.32251 1.35510 1.43067 1.44193 1.49028 1.51699 1.95477 1.96267 2.12513 2.17266 2.49489 2.55466 2.61766 2.68670 2.84580 2.85040 3.91744 4.23215 4.23534 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.602513 -1.146688 -1.146688 0.435881 0.409550 0.435881 0.409550 0.00000 1 2 3 4 5 6 7 P N N H H H H 1.063880 -0.011105 -0.011105 -0.010090 -0.010745 -0.010090 -0.010745 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.3769 -1.1376 2.5145 -297.653 -245.932 543.585 -106.21 -87.755 193.965 -99.286 -82.034 181.32 1 P 31 0.0 0.767 0.6417 0.0 -0.6417 0.767 1.0 0.0 0.0 -0.1586 -0.1412 0.2998 -6.115 -5.447 11.562 -2.182 -1.944 4.126 -2.04 -1.817 3.857 2 N 14 0.0 0.767 -0.6417 0.0 0.6417 0.767 1.0 0.0 0.0 -0.1586 -0.1412 0.2998 -6.115 -5.447 11.562 -2.182 -1.944 4.126 -2.04 -1.817 3.857 3 N 14 0.0 -0.1601 0.9871 1.0 0.0 0.0 0.0 0.9871 0.1601 -0.0154 -0.0098 0.0253 -8.228 -5.245 13.472 -2.936 -1.871 4.807 -2.744 -1.749 4.494 4 H 1 0.0 0.9996 0.0299 1.0 0.0 0.0 0.0 -0.0299 0.9996 -0.0164 -0.0091 0.0255 -8.752 -4.876 13.629 -3.123 -1.74 4.863 -2.92 -1.627 4.546 5 H 1 0.0 0.1601 0.9871 1.0 0.0 0.0 0.0 0.9871 -0.1601 -0.0154 -0.0098 0.0253 -8.228 -5.245 13.472 -2.936 -1.871 4.807 -2.744 -1.749 4.494 6 H 1 0.0000 0.0000 -1.9654 1.9654 -31.0993 -19.5059 -24.5385 0.0000 0.0000 0.0000 -6.0514 5.5420 0.5094 0.0000 0.0000 0.0000 0.0000 0.0000 -16.9223 0.0000 0.0000 -1.6465 0.0000 0.0000 -0.5985 0.0000 -45.3353 -128.0481 -91.4040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -44.8093 -27.6448 -41.8172 0.0000 0.0000 0.0000 (A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|Beta|Orbitals: (A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|Beta|Orbitals: (A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.69846012 H1BN=0.99539139 H1CN=0.99596578 N1PX=131.22505296 H1BNP=120.08148655 H1CNP=125.17023747 Version=AM64L-G03RevD.02 State=2-B1 HF=-451.9321899 S2=0.768348 S2-1=0. S2A=0.750143 RMSD=7.714e-09 RMSF=2.930e-06 Thermal=0. Dipole=0.7732375,0.,0. PG=C02V [C2(P1),SGV(H4N2)] 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 6 C2V[C2(P),SGV(H4N2)] UHF 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31+G(d) Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:1,0,0;2.1193,0,1.2775;2.1193,0,-1.2775;1.8003,0,2.2203;3.1097,0,1.1724;1.8003,0,-2.2203;3.1097,0,-1.1724; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_C2v_2 Z-Matrix taken from the checkpoint file: PAm2_C2v_2.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. N,3,N1P,1,N1PX,2,0.,0 N,3,N1P,1,N1PX,2,180.,0 H,4,H1BN,3,H1BNP,1,0.,0 H,4,H1CN,3,H1CNP,1,180.,0 H,5,H1BN,3,H1BNP,1,0.,0 H,5,H1CN,3,H1CNP,1,180.,0 Variables: N1P=1.69846012 H1BN=0.99539139 H1CN=0.99596578 N1PX=131.22505296 H1BNP=120.08148655 H1CNP=125.17023747 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.21115 0.62057 0.79548 1.07246 1.08345 1.70944 Angle between quadratic step and forces= 28.70 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000010 0.000015 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.180331e-10 Optimization completed. -- Stationary point found. 1 0.000000 1.698460 0.000000 1.698460 2.554915 0.000000 2.360162 0.995391 3.512315 0.000000 2.413602 0.995966 2.642485 1.677139 0.000000 2.360162 3.512315 0.995391 4.440678 3.636664 0.000000 2.413602 2.642485 0.995966 3.636664 2.344806 1.677139 0.000000 H4N2P(2) C2V 4 C2 2 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6512;0,1.2775,-.4681;0,-1.2775,-.4681;0,2.2203,-.1491;0,1.1724,-1.4585;0,-2.2203,-.1491;0,-1.1724,-1.4585; 21.6223341 8.6521660 6.1794587 1 -451.932189930 0.7683 0.7683 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 33.869 0.000 39.568 0.000 0.000 35.870 27.223 0.000 30.908 0.000 0.000 28.770 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.20127 0.05240 0.05240 -0.00437 -0.00456 -0.00437 -0.00456 364.52348 16.93137 16.93137 -19.54593 -20.37191 -19.54593 -20.37191 130.07103 6.04153 6.04153 -6.97447 -7.26920 -6.97447 -7.26920 121.59194 5.64770 5.64770 -6.51982 -6.79534 -6.51982 -6.79534 1 2 3 4 5 6 7 2.514456 0.299779 0.299779 -0.009830 -0.009140 -0.009830 -0.009140 -1.137606 -0.151419 -0.151419 0.024208 -0.016367 0.024208 -0.016367 -1.376850 -0.148360 -0.148360 -0.014378 0.025506 -0.014378 0.025506 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008525 0.008525 0.006429 -0.001253 -0.006429 0.001253 PT54.400S 2011-08-31T18:58:09.000 -79.96688 -15.56226 -15.56225 -7.50894 -5.41141 -5.40128 -5.39866 -1.19719 -1.14230 -0.80876 -0.70576 -0.67443 -0.59421 -0.51461 -0.44671 -0.43021 -0.24908 0.06762 0.07048 0.09345 0.10587 0.15928 0.17850 0.18664 0.20582 0.22183 0.22413 0.23215 0.25889 0.28864 0.32572 0.36895 0.37284 0.41609 0.50302 0.58133 0.62774 0.69489 0.70428 0.83135 0.88968 0.90584 1.04643 1.06689 1.18110 1.18292 1.19088 1.26846 1.30530 1.31921 1.32016 1.35218 1.42828 1.43851 1.48303 1.51415 1.94329 1.95198 2.10819 2.15443 2.48337 2.54760 2.61370 2.68287 2.84081 2.84787 3.90449 4.22615 4.22913 -79.96076 -15.55721 -15.55720 -7.50154 -5.39789 -5.39692 -5.38256 -1.18132 -1.12835 -0.77244 -0.70250 -0.67070 -0.58951 -0.45135 -0.40369 -0.38375 0.06898 0.07192 0.08579 0.09659 0.14788 0.15992 0.18105 0.18991 0.21392 0.22637 0.22693 0.24743 0.26124 0.32460 0.32475 0.37001 0.37879 0.41891 0.50426 0.63621 0.63987 0.70297 0.72281 0.83304 0.95167 0.96924 1.05953 1.06851 1.20122 1.21022 1.22482 1.27553 1.30997 1.32180 1.32251 1.35510 1.43067 1.44193 1.49028 1.51699 1.95477 1.96267 2.12513 2.17266 2.49489 2.55466 2.61766 2.68670 2.84580 2.85040 3.91744 4.23215 4.23534 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.602513 -1.146688 -1.146688 0.435881 0.409550 0.435881 0.409550 0.00000 1 2 3 4 5 6 7 P N N H H H H 1.063880 -0.011105 -0.011105 -0.010090 -0.010745 -0.010090 -0.010745 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.3769 -1.1376 2.5145 -297.653 -245.932 543.585 -106.21 -87.755 193.965 -99.286 -82.034 181.32 1 P 31 0.0 0.767 0.6416 0.0 -0.6416 0.767 1.0 0.0 0.0 -0.1586 -0.1412 0.2998 -6.115 -5.447 11.562 -2.182 -1.944 4.126 -2.04 -1.817 3.857 2 N 14 0.0 0.767 -0.6416 0.0 0.6416 0.767 1.0 0.0 0.0 -0.1586 -0.1412 0.2998 -6.115 -5.447 11.562 -2.182 -1.944 4.126 -2.04 -1.817 3.857 3 N 14 0.0 -0.1601 0.9871 1.0 0.0 0.0 0.0 0.9871 0.1601 -0.0154 -0.0098 0.0253 -8.228 -5.245 13.472 -2.936 -1.871 4.807 -2.744 -1.749 4.494 4 H 1 0.0 0.9996 0.0299 1.0 0.0 0.0 0.0 -0.0299 0.9996 -0.0164 -0.0091 0.0255 -8.752 -4.876 13.629 -3.123 -1.74 4.863 -2.92 -1.627 4.546 5 H 1 0.0 0.1601 0.9871 1.0 0.0 0.0 0.0 0.9871 -0.1601 -0.0154 -0.0098 0.0253 -8.228 -5.245 13.472 -2.936 -1.871 4.807 -2.744 -1.749 4.494 6 H 1 -542.8373 -432.3316 -299.9749 -0.7406 -0.0892 -0.0638 -0.0029 0.4637 1.2207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A2|B1|A2|B1|A1|A1|B2|B2|A1|B2|A1|A1|B2|A1|B2 -542.8373 -432.3316 -299.9749 153.6738 372.0746 856.3816 863.8078 917.2715 1085.5841 1739.5689 1775.6941 3823.7290 3824.6970 3943.5113 3944.1405 1.0992 1.3035 1.1437 1.0311 2.7332 4.0132 2.6286 1.5792 1.5285 1.1186 1.1088 1.0479 1.0475 1.1019 1.1013 0.1908 0.1436 0.0606 0.0143 0.2229 1.7341 1.1556 0.7829 1.0613 1.9944 2.0599 9.0270 9.0281 10.0961 10.0941 0.0000 514.0350 0.0000 62.4198 0.8217 45.0028 94.6307 73.6934 113.2952 72.5372 54.3399 21.4653 48.5740 47.8768 51.8428 0.3533 1.6892 1.0101 0.0441 1.6370 11.2080 5.0606 1.4760 1.5535 3.4114 0.2177 245.0540 3.6995 92.6176 18.1104 0.7500 0.7500 0.7500 0.7500 0.5450 0.4508 0.7500 0.7500 0.3811 0.7500 0.6968 0.0952 0.7500 0.7492 0.7500 0.8571 0.8571 0.8571 0.8571 0.7055 0.6215 0.8571 0.8571 0.5519 0.8571 0.8213 0.1738 0.8571 0.8566 0.8571 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.70 0.00 0.00 0.11 0.00 0.00 0.70 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.29 0.00 0.00 0.64 0.00 0.00 0.29 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.68 0.00 0.00 -0.19 0.00 0.00 -0.68 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 0.27 0.00 0.00 -0.65 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.12 0.00 0.20 0.10 0.00 -0.20 0.10 0.00 0.10 0.41 0.00 0.51 0.07 0.00 -0.10 0.41 0.00 -0.51 0.07 0.00 0.00 0.16 0.00 0.26 -0.14 0.00 -0.26 -0.14 0.00 0.38 -0.49 0.00 -0.08 -0.11 0.00 -0.38 -0.49 0.00 0.08 -0.11 0.00 0.13 0.00 0.00 -0.11 0.17 0.00 -0.11 -0.17 0.00 0.02 -0.21 0.00 -0.59 0.23 0.00 0.02 0.21 0.00 -0.59 -0.23 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.27 0.49 0.00 0.40 -0.05 0.00 -0.27 -0.49 0.00 0.40 0.05 0.00 0.00 0.08 0.00 -0.03 -0.11 0.00 0.03 -0.11 0.00 -0.20 0.39 0.00 0.52 -0.17 0.00 0.20 0.39 0.00 -0.52 -0.17 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.05 0.04 0.00 -0.14 0.49 0.00 -0.49 0.03 0.00 -0.14 -0.49 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.05 0.04 0.00 0.14 -0.48 0.00 0.49 -0.03 0.00 -0.14 -0.48 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.44 -0.16 0.00 0.07 0.53 0.00 0.44 -0.16 0.00 -0.07 0.53 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.43 0.15 0.00 -0.07 -0.53 0.00 0.43 -0.15 0.00 -0.07 0.53 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.04 -0.05 0.00 0.50 0.17 0.00 0.05 0.46 0.00 -0.50 0.17 0.00 -0.05 0.46 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 0.04 0.00 0.51 0.17 0.00 0.05 0.45 0.00 0.51 -0.17 0.00 0.05 -0.45 15 7 7 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 15 7 7 1 1 1 1 30.97376 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 63.01121 83.46653 208.58837 292.05490 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 1.03771 0.41524 0.29657 21.62233 8.65217 6.17946 139365.8 221.10 535.33 1232.14 1242.83 1319.75 1561.91 2502.85 2554.82 5501.49 5502.88 5673.83 5674.73 0.053082 0.057094 0.058039 0.026815 -451.879108 -451.875095 -451.874151 -451.905375 35.827 11.332 65.716 0.000 0.000 1.377 0.889 2.981 38.341 0.889 2.981 21.768 34.050 5.371 4.229 1 0.619 1.899 2.626 2 0.744 1.530 1.071 0.463557e-12 -12.333897 -28.399847 0.120753e+13 12.081898 27.819598 0.923722e-24 -24.034459 -55.341387 1 0.131806e+01 0.119936 0.276162 2 0.488614e+00 -0.311034 -0.716183 0.240623e+01 0.381336 0.878059 1 0.190971e+01 0.280968 0.646952 2 0.119910e+01 0.078856 0.181573 0.200000e+01 0.301030 0.693147 0.196599e+08 7.293582 16.794093 0.127629e+05 4.105950 9.454299 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.9654 1.9654 -31.0993 -19.5059 -24.5385 0.0000 0.0000 0.0000 -6.0514 5.5420 0.5094 0.0000 0.0000 0.0000 0.0000 0.0000 -16.9223 0.0000 0.0000 -1.6465 0.0000 0.0000 -0.5985 0.0000 -45.3353 -128.0481 -91.4040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -44.8093 -27.6448 -41.8172 0.0000 0.0000 0.0000 (A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|Beta|Orbitals: (A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.69846012 H1BN=0.99539139 H1CN=0.99596578 N1PX=131.22505296 H1BNP=120.08148655 H1CNP=125.17023747 Version=AM64L-G03RevD.02 State=2-B1 HF=-451.9321899 S2=0.768348 S2-1=0. S2A=0.750143 RMSD=1.287e-09 RMSF=2.930e-06 ZeroPoint=0.0530816 Thermal=0.0570945 Dipole=0.7732375,0.,0. DipoleDeriv=1.3365064,0.,0.,0.,0.0810848,0.,-0.0000005,0.,1.3622931,-0.9595716,0.,-0.6685547,0.,-0.7612227,0.,-0.2877534,0.,-0.9730223,-0.9595698,0.,0.6685546,0.,-0.7612228,0.,0.2877549,0.,-0.9730232,0.1698794,0.,-0.0222468,0.,0.3541973,0.,0.0032009,0.,0.1879758,0.1214392,0.,-0.0175955,0.,0.3664831,0.,-0.035682,0.,0.1039002,0.169878,0.,0.022247,0.,0.3541974,0.,-0.0032011,0.,0.1879756,0.1214382,0.,0.0175955,0.,0.3664831,0.,0.0356808,0.,0.1039009 Polar=35.8698025,0.,33.8687104,0.0000038,0.,39.5679479 PolarDeriv=-5.5786732,0.,4.5991753,0.000005,0.,-6.1084807,0.,-1.5484419,0.,0.,-0.0000057,0.,0.0000197,0.,-0.0000156,-5.9466392,0.,-0.0000209,-5.8269415,0.,-2.1151479,-0.2731007,0.,3.2843048,0.,1.5861826,0.,0.,0.5491031,0.,0.6104805,0.,-2.4617204,2.869029,0.,-0.8326708,-5.8269675,0.,-2.1151482,0.2731047,0.,3.2843233,0.,1.5861784,0.,0.,-0.5491016,0.,-0.6105119,0.,2.4617352,2.8690354,0.,0.8326452,-0.5087782,0.,-0.5216495,1.176134,0.,-2.4422254,0.,-0.3566664,0.,0.,0.5683782,0.,1.1285083,0.,0.3585365,-0.6086205,0.,8.7239878,9.1250519,0.,0.3372158,2.5113073,0.,2.2121439,0.,-0.4552871,0.,0.,-0.3885122,0.,-0.9549896,0.,-0.3249426,0.7129175,0.,0.4386575,-0.5087716,0.,-0.5216513,-1.1761448,0.,-2.4422345,0.,-0.3566676,0.,0.,-0.5683733,0.,-1.1284953,0.,-0.358541,-0.6086173,0.,-8.7239946,9.1250634,0.,0.337216,-2.51131,0.,2.2121612,0.,-0.4552863,0.,0.,0.3885095,0.,0.9549734,0.,0.3249441,0.7129054,0.,-0.4386245 HyperPolar=-115.1790651,0.,-183.9027773,0.,-0.0004285,0.,0.0001977,-71.1886565,0.,-0.0001988 PG=C02V [C2(P1),SGV(H4N2)] NImag=3 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 31-Aug-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31G(d) FOpt #N ub3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6512;0,1.2775,-.4681;0,-1.2775,-.4681;0,2.2203,-.1491;0,1.1724,-1.4585;0,-2.2203,-.1491;0,-1.1724,-1.4585; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_C2v_2.chk #N ub3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.20872 0.57745 0.78446 1.04003 1.07831 1.70844 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000030 0.000064 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.288033e-09 Optimization completed. -- Stationary point found. 1 21.6223341 8.6521660 6.1794587 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6594;0,1.2932,-.4746;0,-1.2932,-.4746;0,2.2457,-.1437;0,1.1897,-1.4791;0,-2.2457,-.1437;0,-1.1897,-1.4791; 21.0655244 8.4436137 6.0275956 -77.08905 -14.32000 -14.32000 -6.55347 -4.71725 -4.71549 -4.71257 -0.88612 -0.84272 -0.59173 -0.52130 -0.49603 -0.42694 -0.32980 -0.30060 -0.25892 -0.11392 0.03020 0.06780 0.11554 0.14076 0.15132 0.19071 0.27740 0.32441 0.37910 0.40107 0.49815 0.64638 0.64758 0.71084 0.74218 0.78804 0.80754 0.87455 0.89343 0.90084 0.91964 0.92749 1.03946 1.09355 1.10015 1.17766 1.19661 1.66234 1.66986 1.81613 1.85689 2.15343 2.19300 2.24870 2.33212 2.45298 2.48279 3.52111 3.68822 3.76508 -77.08578 -14.31649 -14.31648 -6.55007 -4.71535 -4.71091 -4.70420 -0.87789 -0.83464 -0.57815 -0.51894 -0.49344 -0.42389 -0.30075 -0.28076 -0.23464 -0.01239 0.03681 0.07132 0.12027 0.15333 0.15500 0.19243 0.28855 0.35024 0.38357 0.40581 0.49978 0.67642 0.67680 0.71586 0.74415 0.80505 0.82800 0.89357 0.89442 0.90794 0.93042 0.93602 1.04290 1.09625 1.10279 1.17939 1.20271 1.67274 1.67999 1.82950 1.87073 2.16432 2.20039 2.25212 2.33519 2.45522 2.48757 3.53116 3.69505 3.77259 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.392156 -0.854195 -0.854195 0.336658 0.321459 0.336658 0.321459 0.00000 0.0000 0.0000 -2.2721 2.2721 -29.6403 -18.0904 -23.5777 0.0000 0.0000 0.0000 -5.8708 5.6791 0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 -15.6619 0.0000 0.0000 -1.9659 0.0000 0.0000 -1.9854 0.0000 -37.0308 -119.6840 -84.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -39.7179 -23.8653 -38.8266 0.0000 0.0000 0.0000 0.7535 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.08946 0.02875 0.02875 -0.00293 -0.00321 -0.00293 -0.00321 162.02291 9.28881 9.28881 -13.11857 -14.35503 -13.11857 -14.35503 57.81380 3.31448 3.31448 -4.68103 -5.12223 -4.68103 -5.12223 54.04503 3.09841 3.09841 -4.37588 -4.78832 -4.37588 -4.78832 1 2 3 4 5 6 7 2.238833 0.393786 0.393786 -0.008603 -0.008334 -0.008603 -0.008334 -1.077390 -0.197131 -0.197131 0.025111 -0.019138 0.025111 -0.019138 -1.161443 -0.196655 -0.196655 -0.016508 0.027472 -0.016508 0.027472 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008309 0.008309 0.009748 0.000624 -0.009748 -0.000624 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.1614 -1.0774 2.2388 -251.085 -232.914 483.999 -89.593 -83.11 172.703 -83.753 -77.692 161.445 1 P 31 0.0 0.7171 0.6969 0.0 -0.6969 0.7171 1.0 0.0 0.0 -0.2052 -0.1886 0.3938 -7.914 -7.273 15.187 -2.824 -2.595 5.419 -2.64 -2.426 5.066 2 N 14 0.0 0.7171 -0.6969 0.0 0.6969 0.7171 1.0 0.0 0.0 -0.2052 -0.1886 0.3938 -7.914 -7.273 15.187 -2.824 -2.595 5.419 -2.64 -2.426 5.066 3 N 14 0.0 -0.2173 0.9761 1.0 0.0 0.0 0.0 0.9761 0.2173 -0.0187 -0.0086 0.0273 -9.966 -4.59 14.556 -3.556 -1.638 5.194 -3.324 -1.531 4.855 4 H 1 0.0 0.9999 -0.0134 1.0 0.0 0.0 0.0 0.0134 0.9999 -0.0191 -0.0083 0.0275 -10.216 -4.446 14.662 -3.645 -1.587 5.232 -3.408 -1.483 4.891 5 H 1 0.0 0.2173 0.9761 1.0 0.0 0.0 0.0 0.9761 -0.2173 -0.0187 -0.0086 0.0273 -9.966 -4.59 14.556 -3.556 -1.638 5.194 -3.324 -1.531 4.855 6 H 1 1 2 3 4 5 6 7 15 7 7 1 1 1 1 -0.016308806 0.000000000 0.000000000 -0.000413482 0.000000000 -0.000962089 -0.000413482 0.000000000 0.000962089 -0.004566476 0.000000000 0.011411604 0.013134361 0.000000000 -0.001360879 -0.004566476 0.000000000 -0.011411604 0.013134361 0.000000000 0.001360879 0.016308806 0.006615465 0.7535 8 -453.224555667 0.7535 0.7535 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.08864 0.02935 0.02935 -0.00297 -0.00325 -0.00297 -0.00325 160.53168 9.48439 9.48439 -13.26516 -14.54781 -13.26516 -14.54781 57.28169 3.38427 3.38427 -4.73334 -5.19102 -4.73334 -5.19102 53.54761 3.16365 3.16365 -4.42478 -4.85263 -4.42478 -4.85263 1 2 3 4 5 6 7 2.246827 0.396641 0.396641 -0.008800 -0.008545 -0.008800 -0.008545 -1.081832 -0.198566 -0.198566 0.024742 -0.018675 0.024742 -0.018675 -1.164996 -0.198075 -0.198075 -0.015943 0.027221 -0.015943 0.027221 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007852 0.007852 0.009858 0.000441 -0.009858 -0.000441 PT84.500S 2011-08-31T19:05:12.000 1 2 3 4 5 6 7 P N N H H H H 0.771032 0.130194 0.130194 -0.007231 -0.008480 -0.007231 -0.008480 1.00000 -77.09299 -14.32242 -14.32242 -6.55652 -4.72030 -4.71855 -4.71574 -0.87747 -0.83595 -0.58729 -0.51447 -0.49071 -0.42146 -0.32547 -0.30277 -0.25635 -0.11759 0.02526 0.06352 0.11274 0.13762 0.14766 0.18654 0.27617 0.32511 0.37305 0.39444 0.49749 0.64235 0.64440 0.71530 0.74083 0.79055 0.80868 0.85966 0.88420 0.88905 0.91008 0.92343 1.02105 1.09210 1.09228 1.16766 1.19864 1.66742 1.67385 1.80999 1.84887 2.14176 2.17835 2.22963 2.31221 2.42624 2.46055 3.51622 3.68099 3.75529 -77.08970 -14.31888 -14.31888 -6.55310 -4.71839 -4.71406 -4.70721 -0.86911 -0.82778 -0.57317 -0.51217 -0.48814 -0.41838 -0.29601 -0.28345 -0.23176 -0.01625 0.03198 0.06735 0.11799 0.14973 0.15087 0.18830 0.28727 0.35096 0.37742 0.39915 0.49908 0.67257 0.67388 0.72003 0.74275 0.80788 0.82911 0.87783 0.88506 0.89762 0.92607 0.92648 1.02453 1.09471 1.09493 1.16931 1.20491 1.67795 1.68413 1.82321 1.86258 2.15319 2.18610 2.23280 2.31526 2.42846 2.46524 3.52624 3.68783 3.76290 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.408416 -0.860691 -0.860691 0.335142 0.321341 0.335142 0.321341 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.766058 0.132906 0.132906 -0.007354 -0.008581 -0.007354 -0.008581 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.165 -1.0818 2.2468 -251.853 -233.874 485.728 -89.868 -83.452 173.32 -84.009 -78.012 162.021 1 P 31 0.0 0.7181 0.696 0.0 -0.696 0.7181 1.0 0.0 0.0 -0.2062 -0.1905 0.3966 -7.952 -7.346 15.298 -2.837 -2.621 5.459 -2.652 -2.45 5.103 2 N 14 0.0 0.7181 -0.696 0.0 0.696 0.7181 1.0 0.0 0.0 -0.2062 -0.1905 0.3966 -7.952 -7.346 15.298 -2.837 -2.621 5.459 -2.652 -2.45 5.103 3 N 14 0.0 -0.2237 0.9747 1.0 0.0 0.0 0.0 0.9747 0.2237 -0.0182 -0.0088 0.027 -9.713 -4.695 14.409 -3.466 -1.675 5.141 -3.24 -1.566 4.806 4 H 1 0.0 1.0 -0.0096 1.0 0.0 0.0 0.0 0.0096 1.0 -0.0187 -0.0085 0.0272 -9.967 -4.559 14.526 -3.556 -1.627 5.183 -3.324 -1.521 4.845 5 H 1 0.0 0.2237 0.9747 1.0 0.0 0.0 0.0 0.9747 -0.2237 -0.0182 -0.0088 0.027 -9.713 -4.695 14.409 -3.466 -1.675 5.141 -3.24 -1.566 4.806 6 H 1 0.0000 0.0000 -2.1671 2.1671 -29.7310 -18.1308 -23.4221 0.0000 0.0000 0.0000 -5.9697 5.6305 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 -15.6622 0.0000 0.0000 -1.8273 0.0000 0.0000 -1.8475 0.0000 -37.0606 -122.6072 -85.6947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -40.7333 -24.1564 -39.6466 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1) (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) (A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.71996504 H1BN=1.00840144 H1CN=1.00981835 N1PX=131.24798328 H1BNP=119.59201254 H1CNP=125.36747146 Version=AM64L-G03RevD.02 State=2-B1 HF=-453.2245557 S2=0.753468 S2-1=0. S2A=0.750007 RMSD=4.149e-09 RMSF=6.440e-06 Thermal=0. Dipole=0.8526188,0.,0. PG=C02V [C2(P1),SGV(H4N2)] 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 6 C2V[C2(P),SGV(H4N2)] UB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:1,0,0;2.134,0,1.2932;2.134,0,-1.2932;1.803,0,2.2457;3.1385,0,1.1897;1.803,0,-2.2457;3.1385,0,-1.1897; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_C2v_2 Z-Matrix taken from the checkpoint file: PAm2_C2v_2.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. N,3,N1P,1,N1PX,2,0.,0 N,3,N1P,1,N1PX,2,180.,0 H,4,H1BN,3,H1BNP,1,0.,0 H,4,H1CN,3,H1CNP,1,180.,0 H,5,H1BN,3,H1BNP,1,0.,0 H,5,H1CN,3,H1CNP,1,180.,0 Variables: N1P=1.71996504 H1BN=1.00840144 H1CN=1.00981835 N1PX=131.24798328 H1BNP=119.59201254 H1CNP=125.36747146 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.17245 0.53200 0.69078 0.94837 0.96687 1.44855 Angle between quadratic step and forces= 46.23 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000030 0.000080 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.766909e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.719965 0.000000 1.719965 2.586356 0.000000 2.384981 1.008401 3.554341 0.000000 2.447173 1.009818 2.678395 1.702533 0.000000 2.384981 3.554341 1.008401 4.491440 3.685880 0.000000 2.447173 2.678395 1.009818 3.685880 2.379436 1.702533 0.000000 H4N2P(2) C2V 4 C2 2 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6594;0,1.2932,-.4746;0,-1.2932,-.4746;0,2.2457,-.1437;0,1.1897,-1.4791;0,-2.2457,-.1437;0,-1.1897,-1.4791; 21.0655244 8.4436137 6.0275956 1 -453.224555667 0.7535 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 22.269 0.000 42.663 0.000 0.000 34.643 30.069 0.000 58.960 0.000 0.000 47.171 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.08864 0.02935 0.02935 -0.00297 -0.00325 -0.00297 -0.00325 160.53150 9.48441 9.48441 -13.26520 -14.54785 -13.26520 -14.54785 57.28163 3.38427 3.38427 -4.73335 -5.19103 -4.73335 -5.19103 53.54755 3.16366 3.16366 -4.42479 -4.85264 -4.42479 -4.85264 1 2 3 4 5 6 7 2.246827 0.396641 0.396641 -0.008800 -0.008545 -0.008800 -0.008545 -1.081832 -0.198566 -0.198566 0.024742 -0.018675 0.024742 -0.018675 -1.164996 -0.198075 -0.198075 -0.015943 0.027221 -0.015943 0.027221 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007852 0.007852 0.009858 0.000441 -0.009858 -0.000441 PT55.400S 2011-08-31T19:07:03.000 -77.09299 -14.32242 -14.32242 -6.55652 -4.72030 -4.71855 -4.71574 -0.87747 -0.83595 -0.58729 -0.51447 -0.49071 -0.42146 -0.32547 -0.30277 -0.25635 -0.11759 0.02526 0.06352 0.11274 0.13762 0.14766 0.18654 0.27617 0.32511 0.37305 0.39444 0.49749 0.64235 0.64440 0.71530 0.74083 0.79055 0.80868 0.85966 0.88420 0.88905 0.91008 0.92343 1.02105 1.09210 1.09228 1.16766 1.19864 1.66742 1.67385 1.80999 1.84887 2.14176 2.17835 2.22963 2.31221 2.42624 2.46055 3.51622 3.68099 3.75529 -77.08970 -14.31888 -14.31888 -6.55310 -4.71839 -4.71406 -4.70721 -0.86911 -0.82778 -0.57317 -0.51217 -0.48814 -0.41838 -0.29601 -0.28345 -0.23176 -0.01625 0.03198 0.06735 0.11799 0.14973 0.15087 0.18830 0.28727 0.35096 0.37742 0.39915 0.49908 0.67257 0.67388 0.72003 0.74275 0.80788 0.82911 0.87783 0.88506 0.89762 0.92607 0.92648 1.02453 1.09471 1.09493 1.16931 1.20491 1.67795 1.68413 1.82321 1.86258 2.15319 2.18610 2.23280 2.31526 2.42846 2.46524 3.52624 3.68783 3.76290 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.408416 -0.860691 -0.860691 0.335142 0.321341 0.335142 0.321341 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.766058 0.132906 0.132906 -0.007354 -0.008581 -0.007354 -0.008581 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.165 -1.0818 2.2468 -251.853 -233.874 485.728 -89.867 -83.452 173.32 -84.009 -78.012 162.021 1 P 31 0.0 0.7181 0.696 0.0 -0.696 0.7181 1.0 0.0 0.0 -0.2062 -0.1905 0.3966 -7.952 -7.346 15.298 -2.837 -2.621 5.459 -2.652 -2.45 5.103 2 N 14 0.0 0.7181 -0.696 0.0 0.696 0.7181 1.0 0.0 0.0 -0.2062 -0.1905 0.3966 -7.952 -7.346 15.298 -2.837 -2.621 5.459 -2.652 -2.45 5.103 3 N 14 0.0 -0.2237 0.9747 1.0 0.0 0.0 0.0 0.9747 0.2237 -0.0182 -0.0088 0.027 -9.713 -4.695 14.409 -3.466 -1.675 5.141 -3.24 -1.566 4.806 4 H 1 0.0 1.0 -0.0096 1.0 0.0 0.0 0.0 0.0096 1.0 -0.0187 -0.0085 0.0272 -9.967 -4.559 14.526 -3.556 -1.627 5.183 -3.324 -1.521 4.845 5 H 1 0.0 0.2237 0.9747 1.0 0.0 0.0 0.0 0.9747 -0.2237 -0.0182 -0.0088 0.027 -9.713 -4.695 14.409 -3.466 -1.675 5.141 -3.24 -1.566 4.806 6 H 1 -588.7714 -507.9873 -409.0522 -145.2927 -22.6894 -4.3009 -0.0034 0.0011 0.0030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A2|B1|A2|B1|A1|A1|B2|B2|A1|B2|A1|A1|B2|A1|B2 -588.7714 -507.9860 -409.0522 -145.2210 332.6282 792.9046 799.6831 843.3501 988.6738 1594.1620 1628.9619 3596.7781 3600.3144 3716.7865 3719.0052 1.0999 1.3029 1.1428 1.0316 2.6585 3.7982 1.5074 2.8780 1.5921 1.1168 1.1090 1.0470 1.0465 1.1006 1.1007 0.2246 0.1981 0.1127 0.0128 0.1733 1.4069 0.5680 1.2060 0.9169 1.6723 1.7338 7.9806 7.9922 8.9580 8.9699 0.0000 435.3157 0.0000 66.5554 0.1040 14.3707 20.8059 93.8883 77.7006 48.2598 37.0841 8.6720 36.0483 18.9487 38.5214 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.70 0.00 0.00 0.11 0.00 0.00 0.70 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.29 0.00 0.00 0.64 0.00 0.00 0.29 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.68 0.00 0.00 -0.19 0.00 0.00 -0.68 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 0.27 0.00 0.00 -0.65 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.12 0.00 0.19 0.10 0.00 -0.19 0.10 0.00 0.09 0.41 0.00 0.51 0.06 0.00 -0.09 0.41 0.00 -0.51 0.06 0.00 0.00 0.15 0.00 0.25 -0.13 0.00 -0.25 -0.13 0.00 0.38 -0.49 0.00 -0.11 -0.10 0.00 -0.38 -0.49 0.00 0.11 -0.10 0.00 0.06 0.00 0.00 -0.03 0.12 0.00 -0.03 -0.12 0.00 0.12 -0.34 0.00 -0.57 0.18 0.00 0.12 0.34 0.00 -0.57 -0.18 0.00 0.17 0.00 0.00 -0.18 0.08 0.00 -0.18 -0.08 0.00 -0.33 0.52 0.00 0.26 0.04 0.00 -0.33 -0.52 0.00 0.26 -0.04 0.00 0.00 0.09 0.00 -0.03 -0.11 0.00 0.03 -0.11 0.00 -0.19 0.37 0.00 0.53 -0.17 0.00 0.19 0.37 0.00 -0.53 -0.17 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.05 0.04 0.00 -0.15 0.49 0.00 -0.48 0.03 0.00 -0.15 -0.49 0.00 -0.48 -0.03 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.05 0.04 0.00 0.15 -0.49 0.00 0.49 -0.03 0.00 -0.15 -0.49 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.40 -0.15 0.00 0.07 0.56 0.00 0.40 -0.15 0.00 -0.07 0.56 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.40 0.15 0.00 -0.07 -0.55 0.00 0.40 -0.15 0.00 -0.07 0.55 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 -0.04 0.00 0.53 0.18 0.00 0.04 0.42 0.00 -0.53 0.18 0.00 -0.04 0.42 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 0.04 0.00 0.53 0.18 0.00 0.04 0.42 0.00 0.53 -0.18 0.00 0.04 -0.42 15 7 7 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 15 7 7 1 1 1 1 30.97376 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 63.01121 85.67274 213.74038 299.41312 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 1.01098 0.40523 0.28928 21.06552 8.44361 6.02760 129275.9 478.58 1140.81 1150.56 1213.39 1422.48 2293.64 2343.71 5174.96 5180.04 5347.62 5350.81 0.049239 0.052723 0.053667 0.023487 -453.175317 -453.171833 -453.170889 -453.201068 33.084 9.959 63.518 0.000 0.000 1.377 0.889 2.981 38.341 0.889 2.981 21.843 31.306 3.997 1.955 1 0.715 1.610 1.247 0.157230e-10 -10.803465 -24.875897 0.699314e+12 11.844672 27.273366 0.301722e-22 -22.520393 -51.855122 1 0.560817e+00 -0.251179 -0.578361 0.134197e+01 0.127744 0.294142 1 0.125134e+01 0.097376 0.224217 0.200000e+01 0.301030 0.693147 0.196599e+08 7.293582 16.794093 0.132531e+05 4.122316 9.491984 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.1671 2.1671 -29.7310 -18.1308 -23.4221 0.0000 0.0000 0.0000 -5.9697 5.6305 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 -15.6622 0.0000 0.0000 -1.8273 0.0000 0.0000 -1.8475 0.0000 -37.0606 -122.6072 -85.6947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -40.7333 -24.1564 -39.6466 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.71996504 H1BN=1.00840144 H1CN=1.00981835 N1PX=131.24798328 H1BNP=119.59201254 H1CNP=125.36747146 Version=AM64L-G03RevD.02 State=2-B1 HF=-453.2245557 S2=0.753468 S2-1=0. S2A=0.750007 RMSD=1.606e-09 RMSF=6.440e-06 ZeroPoint=0.0492386 Thermal=0.0527225 Dipole=0.8526191,0.,0. DipoleDeriv=0.9536485,0.,0.,0.,-0.0068901,0.,0.,0.,1.0947975,-0.6976798,0.,-0.5803452,0.,-0.6759145,0.,-0.1796851,0.,-0.7959937,-0.6976798,0.,0.5803451,0.,-0.6759145,0.,0.1796851,0.,-0.7959938,0.1522545,0.,-0.0260445,0.,0.3448345,0.,0.0133278,0.,0.1633738,0.068601,0.,-0.0045776,0.,0.334525,0.,-0.0295531,0.,0.0852212,0.1522545,0.,0.0260445,0.,0.3448345,0.,-0.0133278,0.,0.1633738,0.068601,0.,0.0045776,0.,0.334525,0.,0.0295531,0.,0.0852212 Polar=34.6425418,0.,22.2685711,0.,0.,42.6626385 PG=C02V [C2(P1),SGV(H4N2)] NImag=4 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 31-Aug-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31+G(d) FOpt #Nub3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6594;0,1.2932,-.4746;0,-1.2932,-.4746;0,2.2457,-.1437;0,1.1897,-1.4791;0,-2.2457,-.1437;0,-1.1897,-1.4791; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_C2v_2.chk #N ub3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 20 100 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.17230 0.53182 0.69204 0.94781 0.96706 1.45078 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000028 0.000079 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.901118e-09 Optimization completed. -- Stationary point found. 1 21.0655244 8.4436137 6.0275956 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6621;0,1.291,-.4762;0,-1.291,-.4762;0,2.2469,-.1496;0,1.1885,-1.4826;0,-2.2469,-.1496;0,-1.1885,-1.4826; 20.9127644 8.4651754 6.0259576 -77.11095 -14.34136 -14.34135 -6.57323 -4.73704 -4.73537 -4.73248 -0.89433 -0.85230 -0.60314 -0.52977 -0.50616 -0.43836 -0.34147 -0.31707 -0.27343 -0.13526 -0.01171 -0.00624 0.03387 0.05423 0.06905 0.07719 0.08514 0.10135 0.13540 0.13785 0.14159 0.14416 0.14936 0.22001 0.22351 0.24526 0.25076 0.34431 0.43101 0.44538 0.49190 0.52267 0.61088 0.65515 0.67259 0.80492 0.84703 0.91114 0.92278 0.93337 0.97563 1.01195 1.02527 1.03149 1.06779 1.14301 1.15018 1.26293 1.26593 1.65189 1.65809 1.79312 1.83488 2.13692 2.18982 2.25148 2.31728 2.45998 2.46331 3.52181 3.78840 3.79418 -77.10766 -14.33826 -14.33826 -6.56982 -4.73512 -4.73081 -4.72402 -0.88677 -0.84515 -0.58913 -0.52769 -0.50380 -0.43548 -0.31409 -0.29721 -0.25235 -0.03740 -0.00849 -0.00489 0.03585 0.05982 0.07252 0.08050 0.08605 0.10489 0.13752 0.14088 0.14215 0.14991 0.15943 0.22226 0.22282 0.24688 0.25176 0.34472 0.44992 0.45601 0.49624 0.53735 0.61296 0.68886 0.70714 0.81018 0.84868 0.93416 0.94323 0.94571 0.97889 1.01448 1.02816 1.03332 1.06840 1.14518 1.15229 1.26788 1.26917 1.66098 1.66693 1.80513 1.84732 2.14722 2.19635 2.25419 2.31992 2.46187 2.46731 3.53222 3.79493 3.80001 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.479120 -1.022052 -1.022052 0.406617 0.375875 0.406617 0.375875 0.00000 0.0000 0.0000 -2.0387 2.0387 -31.6155 -19.3392 -24.4315 0.0000 0.0000 0.0000 -6.4868 5.7895 0.6972 0.0000 0.0000 0.0000 0.0000 0.0000 -15.9212 0.0000 0.0000 -1.8179 0.0000 0.0000 -0.7140 0.0000 -50.1739 -135.1470 -94.2901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.1107 -29.2905 -43.7991 0.0000 0.0000 0.0000 0.7539 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.07157 0.02409 0.02409 -0.00259 -0.00295 -0.00259 -0.00295 129.61120 7.78387 7.78387 -11.56775 -13.20378 -11.56775 -13.20378 46.24850 2.77748 2.77748 -4.12766 -4.71144 -4.12766 -4.71144 43.23364 2.59642 2.59642 -3.85858 -4.40431 -3.85858 -4.40431 1 2 3 4 5 6 7 2.247901 0.348018 0.348018 -0.008015 -0.007205 -0.008015 -0.007205 -1.080945 -0.174506 -0.174506 0.022128 -0.016687 0.022128 -0.016687 -1.166956 -0.173512 -0.173512 -0.014112 0.023892 -0.014112 0.023892 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008083 0.008083 0.007745 -0.000368 -0.007745 0.000368 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.167 -1.0809 2.2479 -252.277 -233.683 485.96 -90.019 -83.384 173.403 -84.151 -77.948 162.099 1 P 31 0.0 0.7285 0.6851 0.0 -0.6851 0.7285 1.0 0.0 0.0 -0.1821 -0.1659 0.348 -7.023 -6.399 13.422 -2.506 -2.283 4.789 -2.343 -2.134 4.477 2 N 14 0.0 0.7285 -0.6851 0.0 0.6851 0.7285 1.0 0.0 0.0 -0.1821 -0.1659 0.348 -7.023 -6.399 13.422 -2.506 -2.283 4.789 -2.343 -2.134 4.477 3 N 14 0.0 -0.2006 0.9797 1.0 0.0 0.0 0.0 0.9797 0.2006 -0.0157 -0.008 0.0237 -8.376 -4.277 12.652 -2.989 -1.526 4.515 -2.794 -1.427 4.22 4 H 1 0.0 1.0 0.0091 1.0 0.0 0.0 0.0 -0.0091 1.0 -0.0167 -0.0072 0.0239 -8.905 -3.844 12.75 -3.178 -1.372 4.549 -2.97 -1.282 4.253 5 H 1 0.0 0.2006 0.9797 1.0 0.0 0.0 0.0 0.9797 -0.2006 -0.0157 -0.008 0.0237 -8.376 -4.277 12.652 -2.989 -1.526 4.515 -2.794 -1.427 4.22 6 H 1 1 2 3 4 5 6 7 15 7 7 1 1 1 1 -0.001907891 0.000000000 0.000000000 -0.000549858 0.000000000 -0.001861411 -0.000549858 0.000000000 0.001861411 -0.000089189 0.000000000 0.001504316 0.001592992 0.000000000 0.000440322 -0.000089189 0.000000000 -0.001504316 0.001592992 0.000000000 -0.000440322 0.001907891 0.001004260 8 -453.241889348 0.7538 0.7538 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.07112 0.02405 0.02405 -0.00259 -0.00296 -0.00259 -0.00296 128.80208 7.77110 7.77110 -11.55923 -13.22501 -11.55923 -13.22501 45.95978 2.77292 2.77292 -4.12462 -4.71901 -4.12462 -4.71901 42.96375 2.59216 2.59216 -3.85575 -4.41139 -3.85575 -4.41139 1 2 3 4 5 6 7 2.248116 0.347655 0.347655 -0.008013 -0.007201 -0.008013 -0.007201 -1.081226 -0.174356 -0.174356 0.022170 -0.016642 0.022170 -0.016642 -1.166890 -0.173298 -0.173298 -0.014157 0.023843 -0.014157 0.023843 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007989 0.007989 0.007551 -0.000414 -0.007551 0.000414 PT230.700S 2011-08-31T19:14:09.000 1 2 3 4 5 6 7 P N N H H H H 0.887729 0.069400 0.069400 -0.005937 -0.007329 -0.005937 -0.007329 1.00000 -77.11145 -14.34147 -14.34147 -6.57364 -4.73746 -4.73578 -4.73290 -0.89361 -0.85137 -0.60317 -0.52848 -0.50489 -0.43772 -0.34118 -0.31786 -0.27295 -0.13561 -0.01220 -0.00627 0.03373 0.05426 0.06851 0.07722 0.08493 0.10113 0.13545 0.13798 0.14146 0.14415 0.14978 0.21872 0.22366 0.24534 0.25079 0.34347 0.43095 0.44516 0.49119 0.52218 0.61140 0.65500 0.67220 0.80510 0.84895 0.91066 0.92306 0.93343 0.97436 1.01056 1.02427 1.03223 1.06628 1.13989 1.15151 1.26297 1.26734 1.65269 1.65918 1.79232 1.83478 2.13476 2.18754 2.24894 2.31472 2.46001 2.46345 3.52137 3.78888 3.79387 -77.10816 -14.33838 -14.33838 -6.57023 -4.73554 -4.73123 -4.72443 -0.88605 -0.84422 -0.58916 -0.52640 -0.50252 -0.43485 -0.31378 -0.29800 -0.25187 -0.03775 -0.00892 -0.00491 0.03571 0.05985 0.07200 0.08050 0.08580 0.10464 0.13758 0.14115 0.14202 0.14990 0.15980 0.22091 0.22297 0.24696 0.25178 0.34388 0.44970 0.45595 0.49553 0.53688 0.61346 0.68874 0.70674 0.81035 0.85061 0.93444 0.94271 0.94577 0.97762 1.01318 1.02699 1.03405 1.06693 1.14212 1.15363 1.26916 1.26928 1.66178 1.66803 1.80430 1.84722 2.14501 2.19397 2.25171 2.31743 2.46188 2.46747 3.53178 3.79542 3.79969 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.480965 -1.021960 -1.021960 0.406011 0.375466 0.406011 0.375466 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.887054 0.069768 0.069768 -0.005946 -0.007350 -0.005946 -0.007350 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.1669 -1.0812 2.2481 -252.263 -233.743 486.006 -90.014 -83.405 173.419 -84.146 -77.968 162.114 1 P 31 0.0 0.7301 0.6833 0.0 -0.6833 0.7301 1.0 0.0 0.0 -0.1818 -0.1658 0.3477 -7.013 -6.395 13.408 -2.502 -2.282 4.784 -2.339 -2.133 4.473 2 N 14 0.0 0.7301 -0.6833 0.0 0.6833 0.7301 1.0 0.0 0.0 -0.1818 -0.1658 0.3477 -7.013 -6.395 13.408 -2.502 -2.282 4.784 -2.339 -2.133 4.473 3 N 14 0.0 -0.1957 0.9807 1.0 0.0 0.0 0.0 0.9807 0.1957 -0.0157 -0.008 0.0237 -8.357 -4.275 12.633 -2.982 -1.525 4.508 -2.788 -1.426 4.214 4 H 1 0.0 0.9999 0.0102 1.0 0.0 0.0 0.0 -0.0102 0.9999 -0.0166 -0.0072 0.0238 -8.882 -3.842 12.724 -3.169 -1.371 4.54 -2.963 -1.282 4.244 5 H 1 0.0 0.1957 0.9807 1.0 0.0 0.0 0.0 0.9807 -0.1957 -0.0157 -0.008 0.0237 -8.357 -4.275 12.633 -2.982 -1.525 4.508 -2.788 -1.426 4.214 6 H 1 0.0000 0.0000 -2.0291 2.0291 -31.6248 -19.3394 -24.4043 0.0000 0.0000 0.0000 -6.5020 5.7835 0.7185 0.0000 0.0000 0.0000 0.0000 0.0000 -15.9095 0.0000 0.0000 -1.7938 0.0000 0.0000 -0.8006 0.0000 -50.1685 -134.8257 -94.5997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.0720 -29.3794 -43.7952 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2) (B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) (A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.72118424 H1BN=1.01012359 H1CN=1.01157802 N1PX=131.40343143 H1BNP=119.72962722 H1CNP=125.58556903 Version=AM64L-G03RevD.02 State=2-B1 HF=-453.2418893 S2=0.753847 S2-1=0. S2A=0.750009 RMSD=9.556e-09 RMSF=8.743e-06 Thermal=0. Dipole=0.7983052,0.,0. PG=C02V [C2(P1),SGV(H4N2)] 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0 Gaussian 03 6 C2V[C2(P),SGV(H4N2)] UB3LYP 6-31+G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:1,0,0;2.1383,0,1.291;2.1383,0,-1.291;1.8117,0,2.2469;3.1447,0,1.1885;1.8117,0,-2.2469;3.1447,0,-1.1885; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_C2v_2 Z-Matrix taken from the checkpoint file: PAm2_C2v_2.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. N,3,N1P,1,N1PX,2,0.,0 N,3,N1P,1,N1PX,2,180.,0 H,4,H1BN,3,H1BNP,1,0.,0 H,4,H1CN,3,H1CNP,1,180.,0 H,5,H1BN,3,H1BNP,1,0.,0 H,5,H1CN,3,H1CNP,1,180.,0 Variables: N1P=1.72118424 H1BN=1.01012359 H1CN=1.01157802 N1PX=131.40343143 H1BNP=119.72962722 H1CNP=125.58556903 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.17721 0.52103 0.69283 0.94239 0.96083 1.47897 Angle between quadratic step and forces= 38.10 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000028 0.000076 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.865875e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.721184 0.000000 1.721184 2.582022 0.000000 2.388976 1.010124 3.552921 0.000000 2.451966 1.011578 2.675931 1.702092 0.000000 2.388976 3.552921 1.010124 4.493726 3.684894 0.000000 2.451966 2.675931 1.011578 3.684894 2.376942 1.702092 0.000000 H4N2P(2) C2V 4 C2 2 0 0 0 0 0 0 0 58.987161 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:7nP2NNHHHH/rB:s1;s1;s2;s2;s3;s3;/rC:0,0,.6621;0,1.291,-.4762;0,-1.291,-.4762;0,2.2469,-.1496;0,1.1885,-1.4826;0,-2.2469,-.1496;0,-1.1885,-1.4826; 20.9127644 8.4651754 6.0259576 1 -453.241889348 0.7538 0.7538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 38.704 0.000 46.677 0.000 0.000 41.622 47.460 0.000 61.350 0.000 0.000 53.115 1 2 3 4 5 6 7 P N N H H H H 31 14 14 1 1 1 1 0.07112 0.02405 0.02405 -0.00259 -0.00296 -0.00259 -0.00296 128.80180 7.77114 7.77114 -11.55930 -13.22507 -11.55930 -13.22507 45.95968 2.77293 2.77293 -4.12465 -4.71904 -4.12465 -4.71904 42.96366 2.59217 2.59217 -3.85577 -4.41141 -3.85577 -4.41141 1 2 3 4 5 6 7 2.248116 0.347655 0.347655 -0.008013 -0.007201 -0.008013 -0.007201 -1.081226 -0.174356 -0.174356 0.022170 -0.016642 0.022170 -0.016642 -1.166890 -0.173298 -0.173298 -0.014157 0.023843 -0.014157 0.023843 1 2 3 4 5 6 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007989 0.007989 0.007551 -0.000414 -0.007551 0.000414 PT70.200S 2011-08-31T19:16:33.000 -77.11145 -14.34147 -14.34147 -6.57364 -4.73746 -4.73578 -4.73290 -0.89361 -0.85137 -0.60317 -0.52848 -0.50489 -0.43772 -0.34118 -0.31786 -0.27295 -0.13561 -0.01220 -0.00627 0.03373 0.05426 0.06851 0.07722 0.08493 0.10113 0.13545 0.13798 0.14146 0.14415 0.14978 0.21872 0.22366 0.24534 0.25079 0.34347 0.43095 0.44516 0.49119 0.52218 0.61140 0.65500 0.67220 0.80510 0.84895 0.91066 0.92306 0.93343 0.97436 1.01056 1.02427 1.03223 1.06628 1.13989 1.15151 1.26297 1.26734 1.65269 1.65918 1.79232 1.83478 2.13476 2.18754 2.24894 2.31472 2.46001 2.46345 3.52137 3.78888 3.79387 -77.10816 -14.33838 -14.33838 -6.57023 -4.73554 -4.73123 -4.72443 -0.88605 -0.84422 -0.58916 -0.52640 -0.50252 -0.43485 -0.31378 -0.29800 -0.25187 -0.03775 -0.00892 -0.00491 0.03571 0.05985 0.07200 0.08050 0.08580 0.10464 0.13758 0.14115 0.14202 0.14990 0.15980 0.22091 0.22297 0.24696 0.25178 0.34388 0.44970 0.45595 0.49553 0.53688 0.61346 0.68874 0.70674 0.81035 0.85061 0.93444 0.94271 0.94577 0.97762 1.01318 1.02699 1.03405 1.06693 1.14212 1.15363 1.26916 1.26928 1.66178 1.66803 1.80430 1.84722 2.14501 2.19397 2.25171 2.31743 2.46188 2.46747 3.53178 3.79542 3.79969 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 P N N H H H H 0.480965 -1.021960 -1.021960 0.406011 0.375466 0.406011 0.375466 0.00000 1 2 3 4 5 6 7 P N N H H H H 0.887054 0.069769 0.069769 -0.005946 -0.007350 -0.005946 -0.007350 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.1669 -1.0812 2.2481 -252.263 -233.743 486.006 -90.014 -83.405 173.419 -84.146 -77.968 162.114 1 P 31 0.0 0.7301 0.6833 0.0 -0.6833 0.7301 1.0 0.0 0.0 -0.1818 -0.1658 0.3477 -7.013 -6.395 13.408 -2.502 -2.282 4.784 -2.339 -2.133 4.473 2 N 14 0.0 0.7301 -0.6833 0.0 0.6833 0.7301 1.0 0.0 0.0 -0.1818 -0.1658 0.3477 -7.013 -6.395 13.408 -2.502 -2.282 4.784 -2.339 -2.133 4.473 3 N 14 0.0 -0.1957 0.9807 1.0 0.0 0.0 0.0 0.9807 0.1957 -0.0157 -0.008 0.0237 -8.357 -4.275 12.633 -2.982 -1.525 4.508 -2.788 -1.426 4.214 4 H 1 0.0 0.9999 0.0102 1.0 0.0 0.0 0.0 -0.0102 0.9999 -0.0166 -0.0072 0.0238 -8.882 -3.842 12.724 -3.169 -1.371 4.54 -2.963 -1.282 4.244 5 H 1 0.0 0.1957 0.9807 1.0 0.0 0.0 0.0 0.9807 -0.1957 -0.0157 -0.008 0.0237 -8.357 -4.275 12.633 -2.982 -1.525 4.508 -2.788 -1.426 4.214 6 H 1 -538.1015 -430.5149 -347.0550 -12.8386 -11.4216 0.0014 0.0016 0.0032 21.3920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A2|B1|A2|B1|A1|A1|B2|B2|A1|B2|A1|A1|B2|A1|B2 -538.1015 -430.5145 -347.0549 103.5097 338.5521 785.4675 796.5226 840.3515 989.6031 1595.9706 1631.4382 3584.9731 3588.8574 3705.6778 3707.6850 1.0763 1.3058 1.1702 1.0295 2.6839 3.9556 1.9494 2.0153 1.5606 1.1146 1.1068 1.0475 1.0472 1.1005 1.1004 0.1836 0.1426 0.0830 0.0065 0.1812 1.4379 0.7287 0.8385 0.9004 1.6727 1.7357 7.9322 7.9469 8.9038 8.9128 0.0000 412.2023 0.0000 70.4616 0.2530 27.4661 52.5070 92.9087 87.5252 58.0302 43.2719 12.0177 34.6890 26.5268 51.3397 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.70 0.00 0.00 0.04 0.00 0.00 0.70 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.27 0.00 0.00 0.65 0.00 0.00 0.27 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.69 0.00 0.00 0.12 0.00 0.00 0.69 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.66 0.00 0.00 0.25 0.00 0.00 -0.66 0.00 0.00 0.25 0.00 0.00 0.00 0.00 -0.12 0.00 0.20 0.10 0.00 -0.20 0.10 0.00 0.09 0.41 0.00 0.51 0.07 0.00 -0.09 0.41 0.00 -0.51 0.07 0.00 0.00 0.16 0.00 0.26 -0.14 0.00 -0.26 -0.14 0.00 0.38 -0.49 0.00 -0.09 -0.11 0.00 -0.38 -0.49 0.00 0.09 -0.11 0.00 0.09 0.00 0.00 -0.07 0.15 0.00 -0.07 -0.15 0.00 0.07 -0.29 0.00 -0.58 0.21 0.00 0.07 0.29 0.00 -0.58 -0.21 0.00 0.12 0.00 0.00 -0.14 0.03 0.00 -0.14 -0.03 0.00 -0.30 0.51 0.00 0.36 -0.01 0.00 -0.30 -0.51 0.00 0.36 0.01 0.00 0.00 0.08 0.00 -0.03 -0.11 0.00 0.03 -0.11 0.00 -0.20 0.38 0.00 0.52 -0.17 0.00 0.20 0.38 0.00 -0.52 -0.17 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.05 0.04 0.00 -0.14 0.49 0.00 -0.48 0.03 0.00 -0.14 -0.49 0.00 -0.48 -0.03 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.05 0.04 0.00 0.14 -0.49 0.00 0.49 -0.03 0.00 -0.14 -0.49 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.40 -0.15 0.00 0.07 0.56 0.00 0.40 -0.15 0.00 -0.07 0.56 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.40 0.15 0.00 -0.07 -0.56 0.00 0.40 -0.15 0.00 -0.07 0.56 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 -0.04 0.00 0.54 0.18 0.00 0.04 0.42 0.00 -0.54 0.18 0.00 -0.04 0.42 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 0.04 0.00 0.54 0.18 0.00 0.04 0.42 0.00 0.54 -0.18 0.00 0.04 -0.42 15 7 7 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 15 7 7 1 1 1 1 30.97376 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 63.01121 86.29855 213.19596 299.49451 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 1.00365 0.40626 0.28920 20.91276 8.46518 6.02596 129607.1 148.93 487.10 1130.11 1146.02 1209.08 1423.82 2296.24 2347.27 5157.97 5163.56 5331.64 5334.53 0.049365 0.053573 0.054518 0.022735 -453.192525 -453.188316 -453.187372 -453.219154 33.618 11.914 66.892 0.000 0.000 1.377 0.889 2.981 38.341 0.889 2.981 21.848 31.840 5.952 5.325 1 0.605 1.946 3.387 2 0.719 1.598 1.219 0.348781e-10 -10.457448 -24.079163 0.177297e+13 12.248701 28.203676 0.667634e-22 -22.175462 -51.060887 1 0.198132e+01 0.296955 0.683764 2 0.548969e+00 -0.260452 -0.599713 0.339381e+01 0.530687 1.221952 1 0.254344e+01 0.405421 0.933517 2 0.124254e+01 0.094311 0.217159 0.200000e+01 0.301030 0.693147 0.196599e+08 7.293582 16.794093 0.132862e+05 4.123402 9.494484 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.0291 2.0291 -31.6248 -19.3394 -24.4043 0.0000 0.0000 0.0000 -6.5020 5.7835 0.7185 0.0000 0.0000 0.0000 0.0000 0.0000 -15.9095 0.0000 0.0000 -1.7938 0.0000 0.0000 -0.8006 0.0000 -50.1685 -134.8257 -94.5997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.0720 -29.3794 -43.7952 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2) GINC-CL255 CPYE 2011-08-31T00:00:00.000 1 PAm2_C2v_2 0 2 N1P=1.72118424 H1BN=1.01012359 H1CN=1.01157802 N1PX=131.40343143 H1BNP=119.72962722 H1CNP=125.58556903 Version=AM64L-G03RevD.02 State=2-B1 HF=-453.2418893 S2=0.753847 S2-1=0. S2A=0.750009 RMSD=1.683e-09 RMSF=8.743e-06 ZeroPoint=0.0493647 Thermal=0.0535735 Dipole=0.7983052,0.,0. DipoleDeriv=1.107774,0.,0.,0.,0.0202611,0.,0.,0.,1.2461465,-0.7944789,0.,-0.6168934,0.,-0.6741987,0.,-0.2347284,0.,-0.893255,-0.7944789,0.,0.6168934,0.,-0.6741987,0.,0.2347284,0.,-0.8932551,0.1573461,0.,-0.0266321,0.,0.3339607,0.,0.0036291,0.,0.1738912,0.0832457,0.,-0.0199341,0.,0.3301074,0.,-0.0282973,0.,0.0962906,0.1573461,0.,0.0266321,0.,0.3339607,0.,-0.0036291,0.,0.1738912,0.0832457,0.,0.0199341,0.,0.3301074,0.,0.0282974,0.,0.0962906 Polar=41.621935,0.,38.7041734,-0.0000005,0.,46.6769775 PG=C02V [C2(P1),SGV(H4N2)] NImag=3 1 1. 1 1. 2 90. 3 N1P 1 N1PX 2 0. 0 3 N1P 1 N1PX 2 180. 0 4 H1BN 3 H1BNP 1 0. 0 4 H1CN 3 H1CNP 1 180. 0 5 H1BN 3 H1BNP 1 0. 0 5 H1CN 3 H1CNP 1 180. 0