8.0 Molcas service pack 1 Thu Feb 25 14:32:56 2016 RASSCF 7 6 6 6 6 6 6 6 1 1 1 1 7 6 1 1 1 6 1 1 1 136.1097 &GATEWAY coord = dmabn.xyz group = c1 basis = ano-rcc-vtzp &SEWARD Cholesky &RASSCF Nactel 6 0 0 Spin 1 Inactive 36 RAS2 6 CIRoot 5 5 1 &CASPT2 Multi 5 1 2 3 4 5 MaxIter 80 Imag 0.15 > COPY $Project.JobMix JOB001 &RASSI NrofJobIphs 1 5 1 2 3 4 5 N|ANO-RCC|||4S3P2D1F| 7.000000 7.000000 s p d f 14 9 4 3 4 3 2 1 C|ANO-RCC|||4S3P2D1F| 6.000000 6.000000 s p d f 14 9 4 3 4 3 2 1 H|ANO-RCC|||3S2P1D| 1.000000 1.000000 s p d 8 4 3 3 2 1 N|ANO-RCC|||4S3P2D1F| 7.000000 7.000000 s p d f 14 9 4 3 4 3 2 1 C|ANO-RCC|||4S3P2D1F| 6.000000 6.000000 s p d f 14 9 4 3 4 3 2 1 H|ANO-RCC|||3S2P1D| 1.000000 1.000000 s p d 8 4 3 3 2 1 C|ANO-RCC|||4S3P2D1F| 6.000000 6.000000 s p d f 14 9 4 3 4 3 2 1 H|ANO-RCC|||3S2P1D| 1.000000 1.000000 s p d 8 4 3 3 2 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I C1 E a 1 7 6 6 6 6 6 6 6 1 1 1 1 7 6 1 1 1 6 1 1 1 136.1097 Thu Feb 25 14:32:56 2016 Multipole Moment integrals up to 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0.0031 0.0032 0.0031 0.0032 0.0030 0.0097 0.0000 0.0000 0.0000 0.0000 0.0018 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 0.0045 0.0016 0.0015 0.0016 0.0015 0.0021 0.0014 0.0000 0.0000 0.0000 0.0000 0.0007 0.0025 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0026 0.0094 0.0060 0.0059 0.0060 0.0059 0.0073 0.0105 0.0000 0.0000 0.0000 0.0000 0.0043 0.0033 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 0.0001 0.0033 0.0015 0.0015 0.0015 0.0015 0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 0.0011 0.0030 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0000 0.0000 0.0007 0.0009 0.0008 0.0009 0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0030 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0000 4 78.000000 -0.000000 N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.8204 5.9036 6.1985 6.0795 6.2003 6.0785 5.9221 6.4659 0.9015 0.9317 0.9016 0.9313 6.7515 6.2608 0.8897 0.9006 0.9056 6.2611 0.9006 0.8896 0.9055 0.1796 0.0964 -0.1985 -0.0795 -0.2003 -0.0785 0.0779 -0.4659 0.0985 0.0683 0.0984 0.0687 0.2485 -0.2608 0.1103 0.0994 0.0944 -0.2611 0.0994 0.1104 0.0945 2.0002 2.0028 2.0039 2.0040 2.0037 2.0040 2.0038 2.0002 0.8869 0.9035 0.8869 0.9033 1.9989 2.0022 0.8888 0.8941 0.8985 2.0022 0.8941 0.8887 0.8985 1.4943 1.4387 1.5173 1.5377 1.5193 1.5371 1.3686 1.5374 -0.0068 -0.0034 -0.0068 -0.0035 1.0274 1.3767 -0.0071 -0.0075 -0.0074 1.3771 -0.0075 -0.0072 -0.0074 0.7790 0.8026 1.0163 0.8528 1.0163 0.8528 0.9838 0.7280 0.0156 0.0232 0.0156 0.0232 1.6488 0.9827 0.0128 0.0061 0.0066 0.9824 0.0060 0.0128 0.0066 1.1670 0.7340 0.8151 0.8130 0.8152 0.8127 0.7620 0.9011 0.0077 0.0068 0.0077 0.0068 1.0885 0.9388 0.0021 0.0104 0.0089 0.9389 0.0103 0.0020 0.0090 1.4257 0.8380 0.8886 0.9019 0.8885 0.9019 0.8211 1.2542 0.0078 0.0084 0.0078 0.0083 1.1235 0.8248 0.0074 0.0090 0.0097 0.8248 0.0090 0.0074 0.0097 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0.0161 0.0300 0.0006 0.0006 0.0006 0.0006 0.0115 0.0063 0.0020 0.0011 0.0008 0.0063 0.0011 0.0020 0.0008 0.0066 0.0432 0.0036 0.0077 0.0036 0.0077 0.0278 0.0288 0.0012 0.0012 0.0012 0.0012 0.0191 0.0270 0.0005 0.0006 0.0010 0.0269 0.0006 0.0005 0.0010 0.0210 0.0181 0.0247 0.0248 0.0247 0.0248 0.0306 0.0442 0.0007 0.0007 0.0007 0.0007 0.0244 0.0226 0.0018 0.0008 0.0006 0.0226 0.0008 0.0018 0.0006 0.0003 0.0245 0.0098 0.0118 0.0098 0.0118 0.0210 0.0010 0.0012 0.0015 0.0012 0.0015 0.0128 0.0484 0.0004 0.0004 0.0008 0.0483 0.0003 0.0004 0.0008 -0.0004 -0.0009 -0.0012 -0.0009 -0.0012 -0.0009 -0.0013 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.0013 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0002 -0.0011 -0.0025 -0.0015 -0.0025 -0.0015 -0.0025 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0010 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0010 -0.0017 -0.0012 -0.0008 -0.0012 -0.0008 -0.0017 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0007 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0024 -0.0026 -0.0024 -0.0026 -0.0040 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0008 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0001 0.0031 0.0005 0.0013 0.0005 0.0013 0.0004 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0038 0.0022 -0.0090 -0.0084 -0.0090 -0.0084 -0.0039 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0007 -0.0124 -0.0063 -0.0061 -0.0063 -0.0061 -0.0120 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0006 0.0011 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.0000 0.0013 0.0003 0.0004 0.0003 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0026 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 -0.0000 0.0034 0.0018 0.0019 0.0018 0.0019 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0025 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0001 0.0006 0.0016 0.0016 0.0016 0.0016 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0008 0.0021 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0017 0.0061 0.0030 0.0033 0.0030 0.0033 0.0017 0.0088 0.0000 0.0000 0.0000 0.0000 0.0017 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 0.0045 0.0016 0.0015 0.0016 0.0015 0.0020 0.0013 0.0000 0.0000 0.0000 0.0000 0.0007 0.0025 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0028 0.0095 0.0060 0.0060 0.0060 0.0060 0.0088 0.0114 0.0000 0.0000 0.0000 0.0000 0.0043 0.0033 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 0.0001 0.0033 0.0016 0.0018 0.0016 0.0018 0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 0.0011 0.0031 0.0000 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 0.0000 0.0007 0.0009 0.0008 0.0009 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0030 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0000 5 78.000000 -0.000000 N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.7942 5.9626 6.2136 6.1381 6.2154 6.1370 5.9957 6.1782 0.9013 0.9320 0.9014 0.9317 6.7752 6.2626 0.8897 0.9019 0.9075 6.2628 0.9019 0.8896 0.9074 0.2058 0.0374 -0.2136 -0.1381 -0.2154 -0.1370 0.0043 -0.1782 0.0987 0.0680 0.0986 0.0683 0.2248 -0.2626 0.1103 0.0981 0.0925 -0.2628 0.0981 0.1104 0.0926 2.0002 2.0028 2.0039 2.0040 2.0037 2.0040 2.0038 2.0002 0.8873 0.9028 0.8874 0.9026 1.9989 2.0022 0.8888 0.8949 0.8997 2.0022 0.8949 0.8887 0.8996 1.4943 1.4387 1.5163 1.5306 1.5182 1.5300 1.3686 1.5374 -0.0080 -0.0031 -0.0080 -0.0031 1.0274 1.3767 -0.0071 -0.0075 -0.0073 1.3771 -0.0075 -0.0072 -0.0073 1.4533 0.8609 1.0297 0.9253 1.0297 0.9252 1.0622 1.1365 0.0181 0.0238 0.0181 0.0238 1.6749 0.9827 0.0129 0.0062 0.0067 0.9824 0.0062 0.0129 0.0067 1.1776 0.7348 0.8133 0.8126 0.8133 0.8124 0.7632 0.9075 0.0063 0.0067 0.0063 0.0067 1.0892 0.9388 0.0021 0.0104 0.0091 0.9389 0.0104 0.0020 0.0091 0.7116 0.8380 0.8885 0.8959 0.8885 0.8959 0.8212 0.5424 0.0078 0.0084 0.0078 0.0083 1.1235 0.8248 0.0074 0.0091 0.0099 0.8248 0.0092 0.0074 0.0099 -0.0260 -0.0030 -0.0222 -0.0172 -0.0222 -0.0173 -0.0174 -0.0153 -0.0055 -0.0063 -0.0055 -0.0063 -0.0956 0.0210 -0.0060 -0.0059 -0.0052 0.0210 -0.0059 -0.0060 -0.0052 -0.0197 -0.0085 0.0068 -0.0016 0.0068 -0.0016 -0.0082 -0.0244 0.0028 0.0058 0.0028 0.0058 -0.0365 -0.0223 -0.0003 -0.0075 -0.0071 -0.0223 -0.0075 -0.0003 -0.0071 -0.0340 -0.0044 -0.0537 -0.0539 -0.0537 -0.0540 -0.0387 -0.0215 -0.0039 -0.0021 -0.0039 -0.0021 -0.0556 -0.0077 -0.0106 -0.0010 -0.0018 -0.0078 -0.0010 -0.0106 -0.0018 -0.0021 -0.0615 -0.0338 -0.0363 -0.0338 -0.0363 -0.0632 -0.0076 -0.0081 -0.0087 -0.0081 -0.0087 -0.0322 0.0032 -0.0022 -0.0016 -0.0011 0.0032 -0.0016 -0.0022 -0.0011 0.0017 0.0040 0.0014 0.0018 0.0014 0.0018 0.0039 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0037 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0003 0.0097 0.0097 0.0099 0.0097 0.0099 0.0104 0.0013 0.0006 0.0006 0.0006 0.0006 0.0065 0.0161 0.0001 0.0019 0.0015 0.0161 0.0019 0.0001 0.0015 0.0194 0.0511 0.0194 0.0252 0.0193 0.0253 0.0376 0.0614 0.0006 0.0006 0.0006 0.0006 0.0122 0.0063 0.0020 0.0011 0.0008 0.0063 0.0011 0.0020 0.0008 0.0068 0.0432 0.0038 0.0066 0.0038 0.0066 0.0289 0.0303 0.0012 0.0012 0.0012 0.0012 0.0191 0.0270 0.0005 0.0006 0.0010 0.0269 0.0006 0.0005 0.0010 0.0124 0.0180 0.0247 0.0248 0.0247 0.0248 0.0069 0.0217 0.0007 0.0007 0.0007 0.0007 0.0243 0.0226 0.0018 0.0008 0.0006 0.0226 0.0008 0.0018 0.0006 0.0002 0.0248 0.0107 0.0124 0.0107 0.0124 0.0208 0.0007 0.0013 0.0016 0.0013 0.0016 0.0128 0.0497 0.0004 0.0004 0.0008 0.0497 0.0003 0.0004 0.0008 -0.0015 -0.0012 -0.0013 -0.0014 -0.0013 -0.0014 -0.0018 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0014 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0000 0.0002 -0.0011 -0.0025 -0.0015 -0.0025 -0.0015 -0.0025 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0010 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0001 -0.0017 -0.0012 -0.0008 -0.0012 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4f1+ 4f0 4f1- 4f2- 4f3- 6.7482 5.8331 6.2882 6.2236 6.2902 6.2223 5.7743 6.3095 0.9223 0.9474 0.9224 0.9471 6.6673 6.2604 0.8871 0.9009 0.9036 6.2607 0.9009 0.8870 0.9036 0.2518 0.1669 -0.2882 -0.2236 -0.2902 -0.2223 0.2257 -0.3095 0.0777 0.0526 0.0776 0.0529 0.3327 -0.2604 0.1129 0.0991 0.0964 -0.2607 0.0991 0.1130 0.0964 2.0002 2.0028 2.0039 2.0040 2.0037 2.0040 2.0038 2.0002 0.8801 0.8964 0.8802 0.8962 1.9989 2.0022 0.8806 0.8805 0.8838 2.0022 0.8805 0.8805 0.8838 1.4827 1.4196 1.5158 1.5327 1.5177 1.5321 1.3486 1.5192 -0.0073 -0.0029 -0.0073 -0.0029 1.0277 1.3695 -0.0058 0.0016 0.0007 1.3698 0.0015 -0.0058 0.0007 1.0154 0.7116 1.1056 1.0128 1.1058 1.0125 0.8333 0.9057 0.0373 0.0386 0.0373 0.0387 1.5075 0.9811 0.0140 0.0072 0.0071 0.9808 0.0072 0.0140 0.0071 1.1645 0.7221 0.8020 0.8020 0.8021 0.8017 0.7513 0.8971 0.0071 0.0075 0.0071 0.0075 1.0835 0.9301 0.0032 0.0135 0.0128 0.9303 0.0135 0.0032 0.0128 1.0509 0.8378 0.8730 0.8809 0.8729 0.8809 0.8238 0.8974 0.0082 0.0090 0.0082 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0.0190 0.0020 0.0002 0.0016 0.0226 0.0458 0.0235 0.0266 0.0235 0.0267 0.0196 0.0339 0.0007 0.0007 0.0007 0.0007 0.0156 0.0087 0.0022 0.0011 0.0009 0.0087 0.0011 0.0022 0.0009 0.0090 0.0463 0.0071 0.0097 0.0071 0.0097 0.0320 0.0326 0.0013 0.0013 0.0013 0.0013 0.0229 0.0298 0.0007 0.0007 0.0010 0.0297 0.0006 0.0007 0.0010 0.0249 0.0212 0.0276 0.0277 0.0276 0.0277 0.0135 0.0291 0.0008 0.0008 0.0008 0.0008 0.0288 0.0255 0.0019 0.0009 0.0007 0.0254 0.0009 0.0019 0.0007 0.0032 0.0522 0.0114 0.0122 0.0114 0.0122 0.0435 0.0063 0.0022 0.0021 0.0022 0.0021 0.0179 0.0452 0.0005 0.0005 0.0009 0.0452 0.0005 0.0005 0.0009 -0.0000 -0.0005 -0.0018 -0.0018 -0.0018 -0.0018 -0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0011 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0006 -0.0008 -0.0023 -0.0014 -0.0023 -0.0014 -0.0022 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0004 -0.0015 -0.0009 -0.0006 -0.0009 -0.0006 -0.0016 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0005 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0002 -0.0043 -0.0021 -0.0024 -0.0021 -0.0024 -0.0037 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0008 0.0033 0.0007 0.0010 0.0007 0.0010 0.0003 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0005 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0034 0.0024 -0.0089 -0.0083 -0.0089 -0.0083 -0.0036 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0012 -0.0121 -0.0060 -0.0059 -0.0060 -0.0059 -0.0122 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0010 0.0013 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0002 0.0055 -0.0002 -0.0004 -0.0002 -0.0004 0.0031 0.0023 0.0000 0.0000 0.0000 0.0000 0.0033 0.0023 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 0.0000 0.0002 0.0028 0.0019 0.0021 0.0019 0.0021 0.0027 0.0002 0.0000 0.0000 0.0000 0.0000 0.0020 0.0027 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0000 0.0004 0.0011 0.0021 0.0021 0.0021 0.0021 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0012 0.0025 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0026 0.0061 0.0030 0.0033 0.0030 0.0033 0.0023 0.0103 0.0000 0.0000 0.0000 0.0000 0.0022 0.0008 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0006 0.0051 0.0021 0.0020 0.0021 0.0020 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0011 0.0028 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0029 0.0100 0.0065 0.0065 0.0065 0.0065 0.0078 0.0114 0.0000 0.0000 0.0000 0.0000 0.0049 0.0037 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0004 0.0038 0.0018 0.0018 0.0018 0.0018 0.0034 0.0013 0.0000 0.0000 0.0000 0.0000 0.0017 0.0032 0.0000 0.0000 0.0000 0.0032 0.0000 0.0000 0.0000 0.0002 0.0011 0.0014 0.0012 0.0014 0.0012 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0015 0.0034 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 2 78.000000 -0.000000 N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.8594 5.9300 6.1723 6.1436 6.1740 6.1429 5.8362 6.4576 0.9000 0.9277 0.9001 0.9273 6.7226 6.2655 0.8873 0.8979 0.9024 6.2657 0.8979 0.8871 0.9023 0.1406 0.0700 -0.1723 -0.1436 -0.1740 -0.1429 0.1638 -0.4576 0.1000 0.0723 0.0999 0.0727 0.2774 -0.2655 0.1127 0.1021 0.0976 -0.2657 0.1021 0.1129 0.0977 2.0002 2.0028 2.0039 2.0040 2.0037 2.0040 2.0038 2.0002 0.8793 0.8954 0.8794 0.8952 1.9989 2.0022 0.8813 0.8862 0.8901 2.0022 0.8862 0.8812 0.8901 1.4780 1.4296 1.4987 1.5227 1.5006 1.5222 1.3511 1.5246 -0.0059 -0.0022 -0.0059 -0.0022 1.0245 1.3700 -0.0058 -0.0065 -0.0064 1.3703 -0.0064 -0.0059 -0.0065 1.2046 0.8246 0.9757 0.9192 0.9756 0.9195 0.8823 1.0372 0.0189 0.0232 0.0190 0.0232 1.5947 0.9745 0.0136 0.0070 0.0076 0.9742 0.0070 0.0136 0.0076 1.1634 0.7278 0.8081 0.8034 0.8082 0.8031 0.7645 0.8891 0.0076 0.0077 0.0077 0.0077 1.0765 0.9318 0.0031 0.0112 0.0098 0.9320 0.0111 0.0030 0.0098 1.0015 0.8272 0.8809 0.8912 0.8809 0.8912 0.8064 0.9306 0.0086 0.0096 0.0086 0.0095 1.1127 0.8180 0.0082 0.0101 0.0108 0.8180 0.0101 0.0082 0.0108 -0.0196 0.0012 -0.0167 -0.0135 -0.0167 -0.0136 -0.0109 -0.0120 -0.0048 -0.0056 -0.0048 -0.0056 -0.0920 0.0223 -0.0053 -0.0051 -0.0045 0.0223 -0.0051 -0.0053 -0.0045 -0.0098 -0.0058 0.0099 0.0002 0.0098 0.0002 -0.0048 -0.0213 0.0026 0.0053 0.0026 0.0053 -0.0240 -0.0174 -0.0003 -0.0075 -0.0071 -0.0174 -0.0075 -0.0003 -0.0071 -0.0275 -0.0015 -0.0486 -0.0478 -0.0486 -0.0479 -0.0337 -0.0174 -0.0035 -0.0021 -0.0035 -0.0021 -0.0495 -0.0030 -0.0106 -0.0010 -0.0018 -0.0030 -0.0010 -0.0106 -0.0018 0.0023 -0.0563 -0.0290 -0.0315 -0.0290 -0.0315 -0.0579 -0.0003 -0.0079 -0.0087 -0.0079 -0.0087 -0.0270 0.0068 -0.0022 -0.0017 -0.0012 0.0068 -0.0017 -0.0022 -0.0012 0.0021 0.0044 0.0018 0.0021 0.0018 0.0021 0.0043 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0042 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0033 0.0131 0.0132 0.0132 0.0132 0.0132 0.0140 0.0041 0.0007 0.0007 0.0007 0.0007 0.0106 0.0188 0.0002 0.0020 0.0016 0.0188 0.0020 0.0002 0.0016 0.0198 0.0493 0.0239 0.0256 0.0239 0.0256 0.0424 0.0426 0.0007 0.0007 0.0007 0.0007 0.0165 0.0095 0.0021 0.0012 0.0009 0.0095 0.0012 0.0021 0.0009 0.0095 0.0457 0.0074 0.0109 0.0074 0.0108 0.0309 0.0332 0.0013 0.0013 0.0013 0.0013 0.0229 0.0296 0.0007 0.0007 0.0011 0.0296 0.0007 0.0007 0.0011 0.0244 0.0215 0.0285 0.0280 0.0285 0.0280 0.0179 0.0299 0.0008 0.0008 0.0008 0.0008 0.0280 0.0254 0.0019 0.0009 0.0006 0.0253 0.0009 0.0019 0.0006 0.0037 0.0279 0.0135 0.0136 0.0135 0.0136 0.0236 0.0037 0.0014 0.0016 0.0014 0.0016 0.0169 0.0506 0.0005 0.0005 0.0009 0.0506 0.0005 0.0005 0.0009 -0.0011 -0.0009 -0.0008 -0.0012 -0.0008 -0.0012 -0.0011 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0011 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0006 -0.0009 -0.0022 -0.0013 -0.0022 -0.0013 -0.0023 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0007 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0003 -0.0015 -0.0009 -0.0005 -0.0009 -0.0005 -0.0016 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0002 -0.0042 -0.0021 -0.0023 -0.0021 -0.0023 -0.0037 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0010 0.0032 0.0013 0.0017 0.0013 0.0017 0.0033 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0019 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0036 0.0024 -0.0085 -0.0080 -0.0085 -0.0080 -0.0035 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0009 -0.0120 -0.0058 -0.0057 -0.0058 -0.0057 -0.0123 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0009 0.0013 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0002 0.0015 0.0006 0.0003 0.0006 0.0003 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0026 0.0029 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0003 0.0035 0.0020 0.0021 0.0020 0.0021 0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.0019 0.0029 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0004 0.0011 0.0021 0.0020 0.0021 0.0020 0.0012 0.0010 0.0000 0.0000 0.0000 0.0000 0.0012 0.0025 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0021 0.0063 0.0035 0.0035 0.0035 0.0035 0.0035 0.0097 0.0000 0.0000 0.0000 0.0000 0.0022 0.0008 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0006 0.0051 0.0021 0.0021 0.0021 0.0021 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0011 0.0028 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0028 0.0100 0.0065 0.0065 0.0065 0.0065 0.0078 0.0109 0.0000 0.0000 0.0000 0.0000 0.0048 0.0037 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0005 0.0038 0.0020 0.0020 0.0020 0.0020 0.0034 0.0011 0.0000 0.0000 0.0000 0.0000 0.0016 0.0034 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0003 0.0011 0.0013 0.0012 0.0013 0.0012 0.0012 0.0003 0.0000 0.0000 0.0000 0.0000 0.0016 0.0034 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 3 78.000000 -0.000000 N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.8228 5.9120 6.2086 6.0841 6.2103 6.0831 5.9190 6.4494 0.8948 0.9289 0.8948 0.9286 6.7487 6.2658 0.8879 0.8993 0.9043 6.2661 0.8994 0.8878 0.9042 0.1772 0.0880 -0.2086 -0.0841 -0.2103 -0.0831 0.0810 -0.4494 0.1052 0.0711 0.1052 0.0714 0.2513 -0.2658 0.1121 0.1007 0.0957 -0.2661 0.1006 0.1122 0.0958 2.0002 2.0028 2.0039 2.0040 2.0037 2.0040 2.0038 2.0002 0.8754 0.8959 0.8755 0.8957 1.9989 2.0022 0.8820 0.8886 0.8930 2.0022 0.8886 0.8819 0.8930 1.4815 1.4270 1.5033 1.5175 1.5052 1.5169 1.3503 1.5309 -0.0071 -0.0022 -0.0071 -0.0023 1.0230 1.3698 -0.0059 -0.0069 -0.0067 1.3702 -0.0068 -0.0060 -0.0068 0.7773 0.8007 1.0084 0.8366 1.0084 0.8366 0.9702 0.7160 0.0156 0.0236 0.0155 0.0236 1.6284 0.9735 0.0136 0.0068 0.0074 0.9732 0.0068 0.0136 0.0074 1.1533 0.7304 0.8081 0.8055 0.8082 0.8052 0.7586 0.8883 0.0103 0.0080 0.0103 0.0079 1.0738 0.9314 0.0030 0.0111 0.0096 0.9316 0.0111 0.0029 0.0096 1.4165 0.8279 0.8804 0.9024 0.8804 0.9024 0.8021 1.2365 0.0087 0.0094 0.0087 0.0094 1.1100 0.8191 0.0082 0.0099 0.0106 0.8191 0.0099 0.0082 0.0106 -0.0190 0.0015 -0.0155 -0.0118 -0.0155 -0.0118 -0.0118 -0.0127 -0.0056 -0.0056 -0.0056 -0.0056 -0.0920 0.0224 -0.0052 -0.0050 -0.0044 0.0224 -0.0050 -0.0052 -0.0044 0.0014 -0.0041 0.0115 0.0058 0.0114 0.0059 -0.0001 -0.0032 0.0023 0.0055 0.0023 0.0055 -0.0243 -0.0176 -0.0003 -0.0076 -0.0072 -0.0175 -0.0076 -0.0003 -0.0072 -0.0281 -0.0013 -0.0479 -0.0462 -0.0479 -0.0463 -0.0341 -0.0186 -0.0018 -0.0021 -0.0017 -0.0021 -0.0493 -0.0029 -0.0106 -0.0011 -0.0020 -0.0029 -0.0011 -0.0106 -0.0020 -0.0240 -0.0564 -0.0289 -0.0323 -0.0289 -0.0323 -0.0511 -0.0198 -0.0080 -0.0087 -0.0080 -0.0087 -0.0269 0.0069 -0.0022 -0.0017 -0.0011 0.0069 -0.0017 -0.0022 -0.0012 0.0022 0.0044 0.0018 0.0022 0.0018 0.0022 0.0043 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0042 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0038 0.0130 0.0133 0.0131 0.0133 0.0131 0.0135 0.0042 0.0008 0.0007 0.0008 0.0007 0.0107 0.0188 0.0002 0.0020 0.0016 0.0189 0.0020 0.0002 0.0016 0.0185 0.0525 0.0200 0.0279 0.0200 0.0279 0.0195 0.0338 0.0006 0.0007 0.0006 0.0007 0.0159 0.0096 0.0021 0.0012 0.0009 0.0096 0.0012 0.0021 0.0009 0.0099 0.0458 0.0077 0.0123 0.0077 0.0123 0.0299 0.0326 0.0013 0.0013 0.0013 0.0013 0.0230 0.0298 0.0007 0.0007 0.0011 0.0297 0.0007 0.0007 0.0011 0.0233 0.0216 0.0284 0.0281 0.0284 0.0281 0.0388 0.0431 0.0009 0.0008 0.0009 0.0008 0.0280 0.0254 0.0019 0.0009 0.0006 0.0253 0.0009 0.0019 0.0006 0.0036 0.0271 0.0133 0.0148 0.0133 0.0148 0.0239 0.0042 0.0012 0.0016 0.0012 0.0016 0.0169 0.0509 0.0005 0.0005 0.0009 0.0509 0.0005 0.0005 0.0009 -0.0000 -0.0006 -0.0009 -0.0006 -0.0009 -0.0006 -0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0011 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0007 -0.0009 -0.0022 -0.0011 -0.0022 -0.0011 -0.0023 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0007 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0012 -0.0015 -0.0009 -0.0005 -0.0009 -0.0005 -0.0014 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0002 -0.0043 -0.0021 -0.0023 -0.0021 -0.0023 -0.0037 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0005 0.0034 0.0009 0.0017 0.0009 0.0017 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0018 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0035 0.0024 -0.0084 -0.0079 -0.0084 -0.0079 -0.0036 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0012 -0.0120 -0.0059 -0.0056 -0.0059 -0.0056 -0.0113 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0008 0.0013 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0002 0.0014 0.0006 0.0006 0.0006 0.0006 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0025 0.0028 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0003 0.0037 0.0021 0.0022 0.0021 0.0022 0.0031 0.0003 0.0000 0.0000 0.0000 0.0000 0.0019 0.0029 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0004 0.0011 0.0021 0.0020 0.0021 0.0020 0.0012 0.0010 0.0000 0.0000 0.0000 0.0000 0.0012 0.0025 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0019 0.0064 0.0033 0.0036 0.0033 0.0036 0.0020 0.0092 0.0000 0.0000 0.0000 0.0000 0.0022 0.0008 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0006 0.0051 0.0022 0.0021 0.0022 0.0021 0.0025 0.0020 0.0000 0.0000 0.0000 0.0000 0.0011 0.0029 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0029 0.0100 0.0066 0.0066 0.0066 0.0066 0.0094 0.0110 0.0000 0.0000 0.0000 0.0000 0.0048 0.0037 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0005 0.0039 0.0021 0.0023 0.0021 0.0023 0.0034 0.0011 0.0000 0.0000 0.0000 0.0000 0.0016 0.0035 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0003 0.0011 0.0013 0.0011 0.0013 0.0011 0.0012 0.0003 0.0000 0.0000 0.0000 0.0000 0.0016 0.0034 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 4 78.000000 -0.000000 N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.7778 5.9671 6.2040 6.1396 6.2058 6.1385 5.9859 6.2002 0.9066 0.9314 0.9067 0.9310 6.7638 6.2706 0.8898 0.9023 0.9080 6.2708 0.9024 0.8897 0.9079 0.2222 0.0329 -0.2040 -0.1396 -0.2058 -0.1385 0.0141 -0.2002 0.0934 0.0686 0.0933 0.0690 0.2362 -0.2706 0.1102 0.0977 0.0920 -0.2708 0.0976 0.1103 0.0921 2.0002 2.0028 2.0039 2.0040 2.0037 2.0040 2.0038 2.0002 0.8874 0.8973 0.8874 0.8971 1.9989 2.0022 0.8840 0.8908 0.8956 2.0022 0.8908 0.8840 0.8955 1.4867 1.4321 1.5025 1.5179 1.5044 1.5173 1.3691 1.5309 -0.0079 -0.0023 -0.0079 -0.0023 1.0212 1.3706 -0.0065 -0.0073 -0.0070 1.3710 -0.0073 -0.0066 -0.0070 1.4321 0.8649 1.0093 0.9261 1.0093 0.9260 1.0411 1.1214 0.0195 0.0243 0.0195 0.0243 1.6572 0.9719 0.0137 0.0069 0.0075 0.9716 0.0069 0.0137 0.0075 1.1539 0.7290 0.8027 0.8026 0.8028 0.8023 0.7407 0.9100 0.0073 0.0078 0.0073 0.0078 1.0735 0.9307 0.0027 0.0113 0.0099 0.9309 0.0113 0.0027 0.0099 0.6999 0.8226 0.8813 0.8810 0.8812 0.8810 0.8128 0.5451 0.0087 0.0091 0.0087 0.0091 1.1039 0.8222 0.0083 0.0101 0.0109 0.8222 0.0101 0.0083 0.0108 -0.0172 0.0002 -0.0168 -0.0120 -0.0168 -0.0121 -0.0127 -0.0117 -0.0048 -0.0055 -0.0048 -0.0055 -0.0924 0.0226 -0.0052 -0.0050 -0.0044 0.0226 -0.0050 -0.0052 -0.0044 -0.0146 -0.0051 0.0111 0.0026 0.0111 0.0026 -0.0039 -0.0219 0.0032 0.0059 0.0032 0.0059 -0.0281 -0.0174 -0.0002 -0.0073 -0.0068 -0.0174 -0.0073 -0.0002 -0.0068 -0.0267 -0.0022 -0.0496 -0.0498 -0.0496 -0.0499 -0.0344 -0.0216 -0.0035 -0.0020 -0.0035 -0.0020 -0.0499 -0.0030 -0.0103 -0.0010 -0.0018 -0.0030 -0.0010 -0.0103 -0.0018 -0.0004 -0.0571 -0.0293 -0.0322 -0.0293 -0.0322 -0.0594 -0.0054 -0.0082 -0.0085 -0.0082 -0.0085 -0.0269 0.0069 -0.0022 -0.0014 -0.0009 0.0069 -0.0014 -0.0022 -0.0009 0.0023 0.0043 0.0017 0.0021 0.0017 0.0021 0.0040 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0042 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0038 0.0129 0.0133 0.0131 0.0133 0.0131 0.0144 0.0041 0.0008 0.0007 0.0008 0.0007 0.0107 0.0187 0.0002 0.0020 0.0016 0.0188 0.0020 0.0002 0.0016 0.0233 0.0520 0.0237 0.0283 0.0237 0.0283 0.0399 0.0657 0.0007 0.0007 0.0007 0.0007 0.0165 0.0094 0.0021 0.0012 0.0009 0.0095 0.0012 0.0021 0.0009 0.0108 0.0453 0.0077 0.0098 0.0077 0.0098 0.0326 0.0342 0.0012 0.0013 0.0012 0.0013 0.0227 0.0302 0.0007 0.0007 0.0011 0.0301 0.0007 0.0007 0.0011 0.0175 0.0210 0.0275 0.0280 0.0275 0.0280 0.0112 0.0304 0.0008 0.0008 0.0008 0.0008 0.0279 0.0252 0.0019 0.0009 0.0006 0.0252 0.0009 0.0019 0.0006 0.0032 0.0264 0.0142 0.0152 0.0142 0.0152 0.0244 0.0034 0.0014 0.0017 0.0014 0.0017 0.0167 0.0534 0.0005 0.0005 0.0009 0.0534 0.0005 0.0005 0.0009 -0.0012 -0.0009 -0.0009 -0.0011 -0.0009 -0.0011 -0.0015 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0011 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0008 -0.0010 -0.0022 -0.0013 -0.0022 -0.0013 -0.0023 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0007 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0009 -0.0006 -0.0009 -0.0006 -0.0016 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0006 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0002 -0.0044 -0.0021 -0.0023 -0.0021 -0.0023 -0.0037 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0008 0.0030 0.0011 0.0018 0.0011 0.0018 0.0024 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0018 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0034 0.0023 -0.0087 -0.0080 -0.0087 -0.0080 -0.0035 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0007 -0.0121 -0.0060 -0.0059 -0.0060 -0.0059 -0.0112 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0008 0.0013 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0002 0.0012 0.0006 0.0004 0.0006 0.0004 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0024 0.0031 0.0000 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 0.0003 0.0039 0.0022 0.0023 0.0022 0.0023 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0019 0.0030 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0000 0.0005 0.0012 0.0021 0.0020 0.0021 0.0020 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 0.0012 0.0024 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 0.0026 0.0065 0.0035 0.0036 0.0035 0.0036 0.0033 0.0103 0.0000 0.0000 0.0000 0.0000 0.0021 0.0008 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0007 0.0051 0.0022 0.0020 0.0022 0.0020 0.0028 0.0021 0.0000 0.0000 0.0000 0.0000 0.0011 0.0029 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0016 0.0099 0.0065 0.0065 0.0065 0.0065 0.0071 0.0087 0.0000 0.0000 0.0000 0.0000 0.0047 0.0037 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0004 0.0038 0.0021 0.0023 0.0021 0.0023 0.0033 0.0011 0.0000 0.0000 0.0000 0.0000 0.0016 0.0035 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0003 0.0011 0.0013 0.0012 0.0013 0.0012 0.0012 0.0003 0.0000 0.0000 0.0000 0.0000 0.0016 0.0034 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 5 -0.0000 0.9490 0.0006 6.6774 6.7445 0.0000 0.0000 0.0000 -69.6824 0.0086 -1.0999 -58.2404 -0.0037 -80.0942 0.1929 -0.0001 -0.0738 -0.5151 0.0130 -1.6498 16.6479 -0.0056 -16.1329 1 -0.0000 1.0801 -0.0002 7.4214 7.4996 0.0000 0.0000 0.0000 -70.5440 0.0076 0.3366 -63.1980 0.0003 -70.4328 0.1929 -0.0001 -0.0738 -3.7286 0.0114 0.5049 7.2904 0.0004 -3.5619 2 -0.0000 1.4369 0.0022 10.5249 10.6226 0.0000 0.0000 0.0000 -69.8510 0.0090 -2.2399 -58.0369 -0.0061 -89.0403 0.1929 -0.0001 -0.0738 3.6876 0.0135 -3.3599 21.4087 -0.0091 -25.0963 3 -0.0000 1.2873 0.0008 9.3255 9.4139 0.0000 0.0000 0.0000 -68.6468 0.0076 -2.1304 -58.7335 -0.0045 -87.0428 0.1929 -0.0001 -0.0738 4.2413 0.0114 -3.1956 19.1113 -0.0067 -23.3526 4 -0.0000 0.7125 -0.0005 4.8592 4.9111 0.0000 0.0000 0.0000 -70.8178 0.0091 -0.2259 -58.3524 -0.0026 -74.3773 0.1929 -0.0001 -0.0738 -4.4529 0.0136 -0.3388 14.2451 -0.0038 -9.7922 5 1 2 3 4 5 -455.94051037 -455.70432382 -455.65448560 -455.65032750 -455.62786207 0.000000 6.426963 7.783130 7.896278 8.507593 0.000 51836.956 62775.181 63687.778 68618.372 Thu Feb 25 15:46:18 2016 auto|gateway|GATEWAY|seward|SEWARD|rasscf|RASSCF|caspt2|CASPT2|rassi|RASSI 0.00 7 6 6 6 6 6 6 6 1 1 1 1 7 6 1 1 1 6 1 1 1 136.1097