Entering Gaussian System Standard orientation: ------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552749 2 7 0 0.000000 0.000000 -0.552749 ------------------------------------------------------- AO basis set (Overlap normalization): Atom N1 Shell 1 S 6 4.1735114600e+03 1.8347721600e-03 6.2745791100e+02 1.3994627000e-02 1.4290209300e+02 6.8586551810e-02 4.0234329300e+01 2.3224087300e-01 1.2820212900e+01 4.6906994810e-01 4.3904370100e+00 3.6045519910e-01 Atom N1 Shell 2 SP 3 1.1626361860e+01 -1.1496118170e-01 6.7579743880e-02 2.7162798070e+00 -1.6911747860e-01 3.2390729590e-01 7.7221839660e-01 1.1458519470e+00 7.4089513980e-01 Atom N1 Shell 3 SP 1 2.1203149750e-01 1.0000000000e+00 1.0000000000e+00 Atom N1 Shell 4 D 1 8.0000000000e-01 1.0000000000e+00 Atom N2 Shell 5 S 6 4.1735114600e+03 1.8347721600e-03 6.2745791100e+02 1.3994627000e-02 1.4290209300e+02 6.8586551810e-02 4.0234329300e+01 2.3224087300e-01 1.2820212900e+01 4.6906994810e-01 4.3904370100e+00 3.6045519910e-01 Atom N2 Shell 6 SP 3 1.1626361860e+01 -1.1496118170e-01 6.7579743880e-02 2.7162798070e+00 -1.6911747860e-01 3.2390729590e-01 7.7221839660e-01 1.1458519470e+00 7.4089513980e-01 Atom N2 Shell 7 SP 1 2.1203149750e-01 1.0000000000e+00 1.0000000000e+00 Atom N2 Shell 8 D 1 8.0000000000e-01 1.0000000000e+00 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -393.11662-393.07181 -30.58111 -15.05939 -12.58255 1 N1 .S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 N1 .S 0.02476 0.02456 0.33962 0.33497 0.00000 3 N1 .X 0.00000 0.00000 0.00000 0.00000 0.00000 4 N1 .Y 0.00000 0.00000 0.00000 0.00000 0.45359 5 N1 .Z -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 N1 .S 0.00196 0.00542 0.19062 0.53486 0.00000 7 N1 .X 0.00000 0.00000 0.00000 0.00000 0.00000 8 N1 .Y 0.00000 0.00000 0.00000 0.00000 0.23422 9 N1 .Z 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 N1 .XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 N1 .YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 N1 .ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 N1 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 .XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 .YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 N2 .S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 N2 .S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 N2 .X 0.00000 0.00000 0.00000 0.00000 0.00000 19 N2 .Y 0.00000 0.00000 0.00000 0.00000 0.45359 20 N2 .Z 0.00120 -0.00217 0.22970 0.21418 0.00000 21 N2 .S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 N2 .X 0.00000 0.00000 0.00000 0.00000 0.00000 23 N2 .Y 0.00000 0.00000 0.00000 0.00000 0.23422 24 N2 .Z -0.00043 -0.00156 0.03272 0.06240 0.00000 25 N2 .XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 N2 .YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 N2 .ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 N2 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 N2 .XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 N2 .YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 O O V V V Eigenvalues -- -12.58255 -11.61586 -0.65634 -0.65634 11.25629 1 N1 .S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 N1 .S 0.00000 0.10557 0.00000 0.00000 0.24494 3 N1 .X 0.45359 0.00000 0.00000 0.50483 0.00000 4 N1 .Y 0.00000 0.00000 0.50483 0.00000 0.00000 5 N1 .Z 0.00000 0.45895 0.00000 0.00000 -0.12329 6 N1 .S 0.00000 0.34074 0.00000 0.00000 3.85303 7 N1 .X 0.23422 0.00000 0.00000 0.55955 0.00000 8 N1 .Y 0.00000 0.00000 0.55955 0.00000 0.00000 9 N1 .Z 0.00000 0.19462 0.00000 0.00000 -2.58357 10 N1 .XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 N1 .YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 N1 .ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 N1 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 .XZ -0.03878 0.00000 0.00000 0.01323 0.00000 15 N1 .YZ 0.00000 0.00000 0.01323 0.00000 0.00000 16 N2 .S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 N2 .S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 N2 .X 0.45359 0.00000 0.00000 -0.50483 0.00000 19 N2 .Y 0.00000 0.00000 -0.50483 0.00000 0.00000 20 N2 .Z 0.00000 -0.45895 0.00000 0.00000 -0.12329 21 N2 .S 0.00000 0.34074 0.00000 0.00000 -3.85303 22 N2 .X 0.23422 0.00000 0.00000 -0.55955 0.00000 23 N2 .Y 0.00000 0.00000 -0.55955 0.00000 0.00000 24 N2 .Z 0.00000 -0.19462 0.00000 0.00000 -2.58357 25 N2 .XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 N2 .YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 N2 .ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 N2 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 N2 .XZ 0.03878 0.00000 0.00000 0.01323 0.00000 30 N2 .YZ 0.00000 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 16.08334 16.48738 16.48738 17.41670 20.43996 1 N1 .S 0.02747 0.00000 0.00000 0.01157 0.00000 2 N1 .S 0.45990 0.00000 0.00000 -0.73279 0.00000 3 N1 .X 0.00000 0.63285 0.00000 0.00000 -0.68548 4 N1 .Y 0.00000 0.00000 0.63285 0.00000 0.00000 5 N1 .Z -0.36275 0.00000 0.00000 -0.37660 0.00000 6 N1 .S -0.31152 0.00000 0.00000 1.03742 0.00000 7 N1 .X 0.00000 -0.62768 0.00000 0.00000 1.21683 8 N1 .Y 0.00000 0.00000 -0.62768 0.00000 0.00000 9 N1 .Z 0.89042 0.00000 0.00000 0.38361 0.00000 10 N1 .XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 N1 .YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 N1 .ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 13 N1 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 .XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 N1 .YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 N2 .S 0.02747 0.00000 0.00000 0.01157 0.00000 17 N2 .S 0.45990 0.00000 0.00000 -0.73279 0.00000 18 N2 .X 0.00000 0.63285 0.00000 0.00000 0.68548 19 N2 .Y 0.00000 0.00000 0.63285 0.00000 0.00000 20 N2 .Z 0.36275 0.00000 0.00000 0.37660 0.00000 21 N2 .S -0.31152 0.00000 0.00000 1.03742 0.00000 22 N2 .X 0.00000 -0.62768 0.00000 0.00000 -1.21683 23 N2 .Y 0.00000 0.00000 -0.62768 0.00000 0.00000 24 N2 .Z -0.89042 0.00000 0.00000 -0.38361 0.00000 25 N2 .XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 N2 .YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 N2 .ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 28 N2 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 N2 .XZ 0.00000 0.08311 0.00000 0.00000 -0.04693 30 N2 .YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 20.43996 21.36654 33.71248 39.45411 39.45411 1 N1 .S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 N1 .S 0.00000 -0.24426 -1.27264 0.00000 0.00000 3 N1 .X 0.00000 0.00000 0.00000 0.00000 0.00000 4 N1 .Y -0.68548 0.00000 0.00000 0.00000 0.00000 5 N1 .Z 0.00000 -0.72858 0.28306 0.00000 -0.00000 6 N1 .S 0.00000 1.24285 6.89715 0.00000 -0.00000 7 N1 .X 0.00000 0.00000 0.00000 0.00000 0.00000 8 N1 .Y 1.21683 0.00000 0.00000 0.00000 0.00000 9 N1 .Z 0.00000 0.01560 -3.12455 0.00000 0.00000 10 N1 .XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 N1 .YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 N1 .ZZ 0.00000 -0.31293 0.01062 0.00000 -0.00000 13 N1 .XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 N1 .XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 .YZ -0.04693 0.00000 0.00000 0.00000 0.00000 16 N2 .S 0.00000 0.06537 0.02256 0.00000 0.00000 17 N2 .S 0.00000 0.24426 1.27264 0.00000 0.00000 18 N2 .X 0.00000 0.00000 0.00000 0.00000 0.00000 19 N2 .Y 0.68548 0.00000 0.00000 0.00000 0.00000 20 N2 .Z 0.00000 -0.72858 0.28306 0.00000 0.00000 21 N2 .S 0.00000 -1.24285 -6.89715 0.00000 -0.00000 22 N2 .X 0.00000 0.00000 0.00000 0.00000 0.00000 23 N2 .Y -1.21683 0.00000 0.00000 0.00000 0.00000 24 N2 .Z 0.00000 0.01560 -3.12455 0.00000 -0.00000 25 N2 .XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 N2 .YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 N2 .ZZ 0.00000 0.31293 -0.01062 0.00000 -0.00000 28 N2 .XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 N2 .XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 N2 .YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 42.12327 42.12327 52.76328 52.76328 65.42540 1 N1 .S 0.00000 0.00000 0.00000 0.00000 0.12548 2 N1 .S 0.00000 0.00000 0.00000 -0.00000 0.34620 3 N1 .X 0.26229 0.00000 0.00000 0.00000 0.00000 4 N1 .Y 0.00000 0.26229 0.00000 0.00000 0.00000 5 N1 .Z 0.00000 0.00000 0.00000 -0.00000 -0.33725 6 N1 .S 0.00000 0.00000 0.00000 0.00000 -0.52844 7 N1 .X -0.05546 0.00000 0.00000 0.00000 0.00000 8 N1 .Y 0.00000 -0.05546 0.00000 0.00000 0.00000 9 N1 .Z 0.00000 0.00000 0.00000 -0.00000 0.56337 10 N1 .XX 0.00000 0.00000 0.00000 0.67400 0.66677 11 N1 .YY 0.00000 0.00000 0.00000 -0.67400 0.66677 12 N1 .ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 N1 .XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 N1 .XZ 0.59916 0.00000 0.00000 0.00000 0.00000 15 N1 .YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 N2 .S 0.00000 0.00000 0.00000 -0.00000 0.12548 17 N2 .S 0.00000 0.00000 0.00000 0.00000 0.34620 18 N2 .X 0.26229 0.00000 0.00000 0.00000 0.00000 19 N2 .Y 0.00000 0.26229 0.00000 0.00000 0.00000 20 N2 .Z 0.00000 0.00000 0.00000 -0.00000 0.33725 21 N2 .S 0.00000 0.00000 0.00000 -0.00000 -0.52844 22 N2 .X -0.05546 0.00000 0.00000 0.00000 0.00000 23 N2 .Y 0.00000 -0.05546 0.00000 0.00000 0.00000 24 N2 .Z 0.00000 0.00000 0.00000 -0.00000 -0.56337 25 N2 .XX 0.00000 0.00000 0.00000 -0.67400 0.66677 26 N2 .YY 0.00000 0.00000 0.00000 0.67400 0.66677 27 N2 .ZZ 0.00000 0.00000 0.00000 -0.00000 -0.56019 28 N2 .XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 N2 .XZ -0.59916 0.00000 0.00000 0.00000 0.00000 30 N2 .YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 70.57807 70.57807 76.64725 89.50917 97.63934 1 N1 .S 0.00000 0.00000 0.00113 -0.24613 -0.35228 2 N1 .S 0.00000 0.00000 0.43797 1.27467 0.54797 3 N1 .X -0.23457 0.00000 0.00000 0.00000 0.00000 4 N1 .Y 0.00000 -0.23457 0.00000 0.00000 0.00000 5 N1 .Z 0.00000 0.00000 -1.08743 -0.13975 0.41626 6 N1 .S 0.00000 0.00000 3.22496 0.81712 3.95507 7 N1 .X -0.48348 0.00000 0.00000 0.00000 0.00000 8 N1 .Y 0.00000 -0.48348 0.00000 0.00000 0.00000 9 N1 .Z 0.00000 0.00000 -1.72696 0.05301 -1.23982 10 N1 .XX 0.00000 0.00000 -0.49823 -0.79686 -1.08154 11 N1 .YY 0.00000 0.00000 -0.49823 -0.79686 -1.08154 12 N1 .ZZ 0.00000 0.00000 1.34846 -1.09207 -1.19450 13 N1 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 .XZ 1.10799 0.00000 0.00000 0.00000 0.00000 15 N1 .YZ 0.00000 1.10799 0.00000 0.00000 0.00000 16 N2 .S 0.00000 0.00000 -0.00113 -0.24613 0.35228 17 N2 .S 0.00000 0.00000 -0.43797 1.27467 -0.54797 18 N2 .X 0.23457 0.00000 0.00000 0.00000 0.00000 19 N2 .Y 0.00000 0.23457 0.00000 0.00000 0.00000 20 N2 .Z 0.00000 0.00000 -1.08743 0.13975 0.41626 21 N2 .S 0.00000 0.00000 -3.22496 0.81712 -3.95507 22 N2 .X 0.48348 0.00000 0.00000 0.00000 0.00000 23 N2 .Y 0.00000 0.48348 0.00000 0.00000 0.00000 24 N2 .Z 0.00000 0.00000 -1.72696 -0.05301 -1.23982 25 N2 .XX 0.00000 0.00000 0.49823 -0.79686 1.08154 26 N2 .YY 0.00000 0.00000 0.49823 -0.79686 1.08154 27 N2 .ZZ 0.00000 0.00000 -1.34846 -1.09207 1.19450 28 N2 .XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 N2 .XZ 1.10799 0.00000 0.00000 0.00000 0.00000 30 N2 .YZ 0.00000 1.10799 0.00000 0.00000 0.00000