start siosi8 Title "siosi8" #scratch_dir /scratch #permanent_dir /scratch memory stack 3850 mb heap 180 mb global 454 mb noverify echo charge 0 geometry noautosym noautoz units angstrom O 4.78800 -3.99500 4.48600 Si 3.23700 -3.83600 4.19900 Si 6.30100 -3.91100 3.98200 O 7.24200 -4.17000 5.23200 O 2.46900 -3.91700 5.59900 O 2.96300 -2.42900 3.51600 O 6.53800 -5.02100 2.86600 O 6.56500 -2.47700 3.34700 O 2.69700 -4.99300 3.24000 Si 2.48800 -6.27900 2.32500 Si 2.54500 -1.44000 2.34200 Si 7.30300 -6.28900 2.25100 Si 1.14100 -4.48400 6.29100 Si 8.62700 -4.43200 5.96900 Si 7.31200 -1.46200 2.37400 O 3.01200 -7.57800 3.06000 O 3.34600 -1.77900 1.00700 O 3.30600 -6.13300 0.96900 O 6.74500 -7.63500 2.90000 O 4.91800 -8.52300 4.56300 O 1.27900 -6.05000 6.55800 O 7.25200 -7.91800 5.46400 O 6.83000 -1.65300 0.87300 O 2.89900 0.04600 2.80500 O 2.59800 -8.08700 5.59600 O 8.53700 -3.80800 7.43800 Si 3.35900 -8.55400 4.26800 Si 6.47100 -8.52300 4.20000 O 6.96200 0.02600 2.83400 O 8.93000 -5.99600 6.06200 O -0.11400 -4.22000 5.35800 O 8.85600 -6.14100 2.55700 O 7.03100 -6.33000 0.67900 O 0.94400 -3.73400 7.69200 O 9.81500 -3.74400 5.16400 O 8.87900 -1.71100 2.45200 O 0.98800 -1.57000 2.04400 O 0.94100 -6.41200 1.99200 O 3.10200 -3.94100 -0.42200 O 6.93600 -3.94300 -0.36100 Si 3.50200 -5.49300 -0.48100 Si 3.51000 -2.39300 -0.46000 Si 1.20700 -7.60800 6.23200 Si 8.62900 -7.56000 6.19300 Si 6.56400 -2.38700 -0.51700 Si 6.58900 -5.49100 -0.61600 O 5.03000 -5.67400 -0.90400 O 5.03200 -2.00000 0.00000 Si -1.15800 -3.93300 4.18800 O -0.92300 -2.47300 3.60000 O 4.94300 1.53000 2.12200 Si 3.39000 1.53000 2.48400 O -0.98300 -4.99300 3.00500 Si 6.50200 1.50000 2.41600 O 0.02100 -7.88800 5.20300 Si 9.22100 -3.74600 8.87100 Si -0.64000 -6.30800 2.18700 Si 11.12600 -3.76800 4.24300 O 8.51500 -7.97800 7.73200 O 2.89900 -10.02700 3.85000 Si -0.58100 -1.54400 2.11200 Si 10.44500 -6.28100 2.51500 O 6.96200 -10.00700 3.87900 Si 0.42700 -3.77200 9.19900 O 11.09200 -5.03700 3.27700 Si 10.44400 -1.42800 2.38500 O 8.65800 -2.45500 9.61700 O 0.94900 -8.42100 7.57800 O 3.11700 2.41900 3.78500 O 11.19000 -2.42500 3.37800 O 1.07400 -5.01700 9.96100 O 8.87800 -5.06100 9.68900 O 9.84500 -8.35200 5.52800 O 2.57400 -1.63700 -1.49100 O 2.58000 -6.23300 -1.54100 O 6.85000 2.47500 3.62400 O 0.87200 -2.41500 9.90300 O 7.46800 -1.71900 -1.64300 O -1.20300 -7.59800 2.93300 O 7.38100 -6.02600 -1.89400 O 10.89000 -7.63900 3.21900 O -1.05600 -0.06400 2.72800 O 2.61000 2.13500 1.22100 O -1.34600 -2.07500 1.04800 O 7.26300 1.96600 1.08800 O 10.80200 -3.64100 8.67600 O 10.74900 0.07800 2.81300 O -2.63600 -4.02700 4.79000 Si -1.15300 -8.45700 4.27600 O 10.96100 -6.32000 1.00800 O -1.32500 -6.24500 0.75400 O 10.96700 -1.63300 0.89400 O 1.17200 -7.62900 10.06200 O -1.16200 -3.91300 9.24100 O -0.93100 -4.05800 -0.62200 O 7.22500 -6.02600 11.47400 O 12.44200 -3.82000 5.14300 Si 9.28000 -8.50900 8.79600 Si 11.02000 -8.61400 4.47300 O -0.01600 -1.70100 -1.15600 Si 1.10900 -6.28500 10.92700 Si 8.70300 -6.12100 10.87200 Si 0.42700 -8.62600 9.06900 Si 2.55000 -11.51500 4.31000 Si 7.31600 -11.49300 4.34200 Si 8.70800 -1.59600 10.96000 Si -1.23300 -2.49300 -0.49100 O 9.90300 -5.83300 -1.32600 O 11.29700 -4.00300 -0.12600 O 8.93900 -7.58000 10.28400 O 7.31200 -1.71900 11.72500 O 3.03100 -11.70600 5.81100 O 2.42400 -6.23300 11.82700 Si 1.15900 -1.44000 -2.21100 O -0.04600 -6.31000 -1.52000 Si 2.55800 3.76400 4.43300 Si 1.00300 -1.44000 11.15700 Si 1.26500 -6.28500 -2.44100 O 2.83000 3.72400 6.00500 O 2.41800 -1.63700 11.87800 O 6.51600 -11.83300 5.67700 Si -1.23400 -5.62200 -0.71500 O 0.01600 1.70100 1.15600 O 4.87400 -5.67400 12.46400 O 10.03800 -2.16600 -1.48100 Si 11.15900 -5.57000 -0.39300 Si 7.37400 3.77400 4.35900 O 6.55500 3.92100 5.71500 Si 11.22500 -2.44500 -0.45200 O -0.88800 -9.97500 3.87100 O -2.98600 -3.72400 7.36300 O 0.89900 0.06400 10.64000 O 8.97300 -0.07800 10.55500 O -3.08200 -6.11100 6.32300 Si 8.85900 -6.12100 -2.49600 Si 8.86400 -1.59600 -2.40800 Si -1.15900 1.44000 2.21100 Si -3.42900 -4.56200 6.06800 Si 1.23300 2.49300 0.49100 O 9.84100 2.16600 1.48100 Si 8.65400 2.44500 0.45200 O -2.55000 -8.33400 5.04100 Si 6.43300 -5.49100 12.75200 Si 11.01500 1.59600 2.40800 O 12.96300 -6.11300 6.26200 O 10.84900 -8.48300 8.72800 Si 3.34600 -5.49300 12.88700 O 8.87300 -11.62400 4.64000 O 0.98200 -11.76500 4.23200 O 2.94600 -3.94100 12.94600 Si 6.40800 -2.38700 12.85100 O 10.91700 -10.11800 3.95600 O 8.92000 3.64100 4.69200 Si 3.35400 -2.39300 12.90800 O -1.13900 -8.34200 9.13600 O -1.02900 2.41500 3.46500 O 1.23100 -5.01700 -3.40800 Si -2.71500 -3.76400 8.93500 O 8.80600 -9.98900 9.41200 O 3.29700 -12.53100 3.33700 O 6.78000 -3.94300 13.00700 Si 13.36400 -4.56000 6.20300 O 1.00500 3.91300 4.12700 O 8.91200 1.63300 -0.89400 Si 12.34900 -3.77400 9.00900 O 6.89900 -12.48200 3.16800 O 4.82900 -12.26700 7.61600 O 12.43500 -8.41700 5.19400 O 7.28700 -11.69000 8.17500 O 0.73200 -10.13200 9.49700 O 1.34600 2.07500 -1.04800 O 4.83100 4.37900 7.58800 O 1.02900 -2.41500 -3.46500 O 13.16800 -3.92100 7.65300 Si 3.29700 -12.44000 7.20100 Si 6.35100 -12.44600 7.14400 O 2.39300 -11.77300 8.32700 O 7.28100 3.82000 8.22500 O 11.06500 2.45500 3.75100 O 1.05600 0.06400 -2.72800 Si 6.35900 4.56000 7.16500 Si 3.27200 4.56200 7.30000 O 9.88200 -2.16600 11.88700 O 3.32300 5.03300 3.81800 Si -3.45400 -7.66700 6.16700 O -0.20200 -6.31000 11.84800 Si -0.58300 -11.48100 4.29900 O 9.74700 -5.83300 12.04200 O 8.53300 2.42500 9.99000 O 9.03400 -5.06100 -3.67900 O 1.32900 -7.62900 -3.30600 O 0.76600 2.47300 9.76800 O 8.81400 -2.45500 -3.75100 O 2.48000 4.02700 8.57800 O 9.13000 -0.07800 -2.81300 O 9.09500 -7.58000 -3.08400 O 7.16400 5.06100 3.44400 Si -0.58400 3.77200 4.17000 O -0.17300 -1.70100 12.21200 Si 10.44300 -11.59800 4.57200 Si 13.37100 -7.66100 6.22400 O -2.61000 -2.13500 -1.22100 Si 8.70200 -11.49300 8.89500 O 12.55900 -5.06100 9.92400 Si 9.27800 1.42800 10.98300 Si 0.58100 1.54400 -2.11200 O -3.18800 -8.40100 7.55700 Si 10.50100 3.74600 4.49700 Si 0.58400 -3.77200 -4.17000 O -3.27300 -2.41900 9.58400 O -2.61900 -5.88300 -1.45200 Si 0.99700 -11.65000 9.09200 O 0.93100 4.05800 0.62200 O -2.57400 1.63700 1.49100 O 12.48700 -6.13700 -1.08500 O -3.47900 -5.03300 9.55000 O 12.87300 -2.47500 9.74400 Si 0.42500 1.54400 11.25600 O -1.10500 -11.68600 5.79000 O -1.10000 3.73400 5.67600 Si 8.59600 3.76800 9.12500 O 12.61600 -1.96600 -1.08800 O 9.87800 -11.75500 7.84000 O 8.58200 4.00300 0.12600 O -4.98800 -4.37900 5.78000 Si -2.70600 -8.59200 9.05800 Si 9.43500 1.42800 -2.38500 O 12.41100 1.71900 1.64300 Si 1.00200 3.93300 9.18000 O 13.20700 -8.27400 7.69100 O 9.90700 3.74400 8.20400 Si 12.40600 -8.61400 9.02600 O 6.87500 -6.33000 14.04700 Si 9.37800 -3.74600 -4.49700 O -1.08700 -4.05800 12.74600 O -0.04200 4.22000 8.01000 O 14.89100 -4.37900 5.78000 O 11.18600 3.80800 5.93000 Si 3.56100 -13.96400 2.70200 O 6.67400 -1.65300 14.24100 O 3.15000 -6.13300 14.33700 O 3.18900 -1.77900 14.37500 Si 6.62400 -13.89000 2.48500 O -0.17700 -12.21900 8.16500 O 5.07300 6.05800 2.19800 O 5.07300 -14.04900 2.19800 O -0.98800 1.57000 -2.04400 Si 3.56100 6.14300 2.70200 Si -1.39000 -5.62200 12.65300 O -1.00500 -3.91300 -4.12700 O 11.20700 -12.12900 5.63600 O 2.92500 -13.99600 7.04500 O 12.82400 -7.62500 10.20000 O 10.84400 1.71100 10.91600 O 10.78400 -12.52700 3.08400 O 6.75900 -13.99400 7.10600 O -1.32900 -12.47800 3.30600 Si -1.38900 -2.49300 12.87700 O 1.19000 2.07500 12.32000 O 8.75600 1.63300 12.47400 O -3.45300 -7.57600 10.03100 O 2.61900 5.88300 1.45200 Si 6.62400 6.21700 2.48500 O -4.98500 -7.84000 5.75200 O 2.92500 6.11100 7.04500 Si 11.06900 -2.44500 12.91600 O -1.14400 1.57000 11.32400 Si 11.00200 -5.57000 12.97500 O -3.05600 -0.04600 10.56300 Si 13.09800 -6.21700 10.88300 Si -3.71700 -6.14300 10.66600 Si -1.29700 4.48400 7.07700 O 12.76000 -0.02600 10.53400 O -2.77500 -5.88300 11.91600 Si 0.58300 -8.62600 -4.29900 Si -3.54600 -1.53000 10.88400 O 1.10000 -3.73400 -5.67600 O 11.14000 -4.00300 13.24200 Si -1.36400 -12.49900 7.13600 O 7.39200 -13.97000 1.08500 O 14.89400 -7.84000 5.75200 O 2.61900 -14.22400 1.45200 O -1.23100 5.01700 3.40800 Si 13.22100 -1.50000 10.95200 O -2.76600 -2.13500 12.14800 Si 11.09500 4.43200 7.39900 O 11.00000 1.71100 -2.45200 Si 1.23400 5.62200 0.71500 O 10.84500 5.06100 3.67900 Si 11.09400 -12.54700 7.17500 O 7.39200 6.13700 1.08500 Si -3.39000 -1.53000 -2.48400 O 0.92300 2.47300 -3.60000 O 12.33000 -6.13700 12.28300 O 10.95900 -3.64100 -4.69200 O 0.88800 -10.13200 -3.87100 Si 8.72000 5.57000 0.39300 O 12.46000 -1.96600 12.28000 O 8.69300 -3.80800 -5.93000 O -3.05500 -10.08000 9.51800 Si 9.43600 -8.50900 -4.57200 O 8.96200 -9.98900 -3.95600 Si 13.25500 -6.21700 -2.48500 O 3.32300 -15.07400 3.81800 O 12.76100 -10.10000 9.48900 Si -3.51000 2.39300 0.46000 Si -3.56100 -6.14300 -2.70200 O 12.71500 -5.06100 -3.44400 O 0.04600 -13.79700 1.52000 Si 13.37700 -1.50000 -2.41600 O -2.89900 -0.04600 -2.80500 O -0.98200 -8.34200 -4.23200 O -2.62500 3.91700 7.77000 Si -2.70100 1.44000 11.02600 O 7.16400 -15.04600 3.44400 O 13.04900 1.65300 -0.87300 Si 13.31500 2.38700 0.51700 O -3.34600 1.77900 -1.00700 Si -2.54500 1.44000 -2.34200 Si 12.41100 1.46200 10.99400 Si -6.51500 -4.56000 6.20300 O -2.75500 -12.02000 7.77200 O -3.11900 2.42900 9.85200 O -3.11700 -2.41900 -3.78500 O 8.67200 -7.97800 -5.63600 O 9.97600 5.83300 1.32600 Si -2.55800 -3.76400 -4.43300 Si 7.14700 -6.28900 15.61900 O 12.91700 -0.02600 -2.83400 O -3.32300 -5.03300 -3.81800 O 13.02900 -2.47500 -3.62400 O 1.32500 -13.86200 -0.75400 Si 2.33100 -6.27900 15.69300 Si 1.23400 -14.48500 0.71500 O -1.48100 -6.24500 14.12200 Si 12.56700 1.46200 -2.37400 Si -1.26500 -13.82200 2.44100 O 10.81000 -1.63300 14.26200 O 3.29700 7.57600 3.33700 O 0.04600 6.31000 1.52000 Si 12.50500 -3.77400 -4.35900 O 12.47100 -12.18900 7.90500 Si 2.38900 -1.44000 15.71000 Si 7.15500 -1.46200 15.74200 O 1.10500 -8.42100 -5.79000 Si 16.45000 -4.56200 6.06800 O 12.98000 -7.62500 -3.16800 O 12.48000 4.17000 8.13600 O -3.29700 -7.57600 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17.35000 Si 0.64000 6.30800 -2.18700 Si 16.16200 -6.14300 10.66600 Si 17.16400 -3.76400 8.93500 H 2.97352 -4.15432 15.98740 H 1.94971 -2.52862 17.61460 H 14.73720 -11.57670 8.90123 H 12.95590 -12.47790 10.34860 H 17.09390 -5.87265 11.82300 H 16.43190 -7.52233 10.11400 H 14.86620 3.97832 8.95040 H 13.16380 4.96354 10.43750 H 2.81257 10.00820 3.85672 H -0.85782 6.40972 -2.02487 H 1.14853 7.51697 -2.93526 H 0.13711 4.21221 -5.26500 H -3.02700 -8.35981 -5.72374 H 3.03402 -17.59990 3.74468 H 17.30800 -8.23430 5.08136 H 0.22412 -7.84866 -8.09665 H 0.06344 -12.11930 -5.21022 H -4.87853 3.97463 8.93645 H 13.27550 2.41831 -3.30332 H 6.84077 -17.55140 3.64395 H 9.91842 -3.78055 -8.15320 H 9.89846 -8.34289 -7.82876 H 7.48095 -7.85938 -7.87494 H 8.55839 -16.01500 0.12917 H 9.98426 -11.77070 -5.44087 H 10.98320 -2.40690 16.66870 H 10.58850 -0.01801 16.20210 H 10.67720 -7.56232 16.58130 H 10.91470 -5.10802 16.59910 H 4.72266 -3.99879 17.85220 H 7.09833 -4.13857 18.49790 H -1.20362 -2.34782 16.67040 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7.54670 3.26766 H -2.51043 -13.87125 1.58861 H -0.85546 -13.70063 -2.00255 H 7.52382 -11.67889 -5.15333 H 14.70441 -1.52855 11.23270 H -3.12527 3.85272 0.42417 H 10.80829 5.91192 7.31100 H 7.23579 -16.25072 8.17303 H 10.80868 -14.02462 7.29877 H -1.43129 -13.97552 6.82705 H 2.43880 8.30020 8.26995 H -3.46010 1.76127 12.29117 H 14.73231 -6.06555 -2.21164 H 17.20010 -4.05594 4.85914 H 2.47349 -11.76626 -4.99910 H -0.07427 1.74381 14.48805 H 0.79176 3.97084 13.98270 H 2.83120 -7.51901 16.39462 H 1.04434 -12.46322 10.36343 H -2.94173 2.37868 -3.45627 H -2.81537 -3.72615 -5.92042 H 8.82611 -12.41672 10.08304 H 13.34521 -8.24315 -5.57922 H 4.74589 7.83061 7.59349 H 6.73538 6.02129 7.10948 H 6.88535 7.55509 3.13409 H 0.97857 -15.04984 -2.96216 H 7.46919 -4.18328 -8.09865 H 2.54900 -3.94945 -7.73034 H 10.93287 -14.00845 -2.52924 H 8.77993 -14.97696 -3.24135 H 13.28930 -3.88254 -5.64476 H 2.55403 4.02179 -4.75661 H 8.42977 3.92148 13.51106 H 8.62912 4.96875 10.03999 H 9.62096 2.18083 14.79431 H -4.99148 -6.06258 -2.22517 H 2.67450 -8.05928 -7.73519 H 0.83664 4.93461 10.29783 H 12.86932 1.64362 12.42126 H 0.08789 -4.24609 -7.94967 H 8.72772 2.37325 -3.32646 H 0.95653 -15.96877 0.67569 O 4.79531 -2.23995 12.48454 end basis "ao basis" spherical print H S 50.99917800 0.00966100 7.48321800 0.07372900 1.77746800 0.29585800 0.51932900 0.71590500 H S 0.15411000 1.00000000 H P 0.75000000 1.00000000 O S 10814.40200000 0.00078100 1623.75320000 0.00601000 370.18274000 0.03052200 104.97475000 0.11400900 33.98442200 0.30195700 11.98431200 0.45711100 4.38597000 0.24324800 O S 10.63003400 -0.07876500 0.93985300 0.57063000 O S 0.27662100 1.00000000 O P 61.54421800 0.00662400 14.27619400 0.04646400 4.33176800 0.17442300 1.47660400 0.36661100 0.49598600 0.43693600 O P 0.15448400 1.00000000 O D 0.80000000 1.00000000 Si S 42393.92700000 -0.00058900 6264.11290000 -0.00464800 1407.85520000 -0.02424700 392.20396000 -0.09567900 124.62688000 -0.27481700 43.36724800 -0.46402400 15.71023700 -0.28471200 Si S 35.22356900 0.09008500 3.55172400 -0.57645300 1.25288200 -0.50029700 Si S 1.94520500 -0.15076400 0.23685500 0.67463300 Si S 0.08592400 1.00000000 Si P 368.52147000 0.00314500 83.65581300 0.02624500 25.65768500 0.11962800 8.99255600 0.32097000 3.24806900 0.47502400 1.13807300 0.27740700 Si P 0.52840900 0.22910900 0.18313400 0.54832600 Si P 0.06255500 1.00000000 Si D 0.45000000 1.00000000 END basis "cd basis" spherical print H S 9.30813000 0.03446600 2.30671800 0.12253400 H S 0.75201200 0.18250000 H S 0.27397800 0.02215100 H P 2.03270400 0.02951400 H P 0.79025200 0.03275600 H D 2.01954800 1.00000000 O S 957.84325300 0.56249600 281.96742500 1.49109000 90.19983200 3.86547700 O S 31.13829900 3.60577700 O S 11.49373200 0.23005900 O S 4.48404900 -0.05015800 O S 1.82350400 1.05070500 O S 0.76090300 0.58565500 O S 0.32029200 0.07499100 O P 0.61470900 -0.08557800 O P 1.47530100 0.04180000 O P 3.69563000 -0.05855100 O D 7.65267200 0.09106900 O D 2.21786800 0.11163100 O D 0.68233700 0.04600700 O F 2.19178100 1.00000000 Si S 2611.04428000 1.56488400 778.10695400 4.01170900 251.33454900 9.91872000 87.77160300 7.69589500 33.01605500 -0.83505200 13.30896300 1.74225100 5.71110600 4.75683300 2.58733400 1.24764200 Si S 1.22527200 -0.32562400 Si S 0.59965700 0.17914300 Si S 0.29948700 0.24619200 Si S 0.15060100 0.09450100 Si P 24.37119500 1.00000000 8.26542500 1.00000000 3.05158100 1.00000000 1.20276300 1.00000000 Si P 0.49409300 1.00000000 Si P 0.20587200 1.00000000 Si D 16.83377400 -0.02758600 5.06087100 0.00093900 1.67639500 0.01469700 0.59142800 -0.04773700 Si D 0.21328000 -0.02554700 Si F 0.63926900 1.00000000 END dft mult 1 noio tolerances acccoul 8 convergence damp 0 energy 1d-5 diis 5 noprint "final vectors analysis" multipole iterations 15 end set tolguess 1d-6 set quickguess t set dft:scalanb 32 set int:acc_std double 1d-10 task dft gradient