TURBOMOLE 7.7.1 3 Feb 2023 at 10:13:59 n0413 ChemShell job 2024-10-23T15:06:24.011 h 1,12-17,19,21-22,24 h def2-mSVP c 2-11,18,20 c def2-mSVP o 23,26-27 o def2-mSVP n 25 n def2-mSVP uhf dft pbeh-3c m4 rij h c o n def2-mSVP def2-mSVP def2-mSVP def2-mSVP 2s 4s2p1d 4s2p1d 4s2p1d 206.13330000000002 AuxInfo=1/0/N:3,4,2,5,8,9,11,20,7,6,10,18,25,23,26,27/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:27nHC3C3C3C3C3C3C3C3C3C3HHHHHHCHCHHOHNO1O1/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s3;s4;s5;s11;s9;s8;s10;s18;s18;s20;s20;s18;s23;s20;s25;s25;/rC:-5.1859,-.893,-3.2115;-4.8936,-.533,-2.2326;-4.3693,.7207,-2.0868;-3.9911,1.1893,-.8129;-4.1436,.3939,.2879;-4.6796,-.9079,.1674;-5.0624,-1.3781,-1.1134;-5.606,-2.6781,-1.2246;-5.7591,-3.4739,-.1261;-5.3717,-3.0134,1.1534;-4.8511,-1.7548,1.285;-4.2433,1.3599,-2.9506;-3.5783,2.184,-.7099;-3.853,.7545,1.2671;-4.5632,-1.3869,2.2647;-6.1883,-4.4623,-.2298;-5.906,-3.0389,-2.201;-5.5115,-3.9183,2.3554;-5.4611,-3.3042,3.2643;-4.3456,-4.891,2.3743;-4.3548,-5.5452,1.5047;-3.3985,-4.3512,2.4021;-6.6737,-4.7015,2.3218;-7.4386,-4.1262,2.403;-4.3693,-5.7616,3.5902;-4.1684,-6.9367,3.4319;-4.5524,-5.2146,4.649; h c o n 11 12 3 1 4 25 25 25 2 15 15 15 def2-mSVP def2-mSVP def2-mSVP def2-mSVP [2s|4s] [4s2p1d|8s4p1d] [4s2p1d|8s4p1d] [4s2p1d|8s4p1d] c1 c1(z) c1 c1(z) ridft ChemShell job 206.13330000000002 AuxInfo=1/0/N:3,4,2,5,8,9,11,20,7,6,10,18,25,23,26,27/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:27nHC3C3C3C3C3C3C3C3C3C3HHHHHHCHCHHOHNO1O1/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s3;s4;s5;s11;s9;s8;s10;s18;s18;s20;s20;s18;s23;s20;s25;s25;/rC:-5.1859,-.893,-3.2115;-4.8936,-.533,-2.2326;-4.3693,.7207,-2.0868;-3.9911,1.1893,-.8129;-4.1436,.3939,.2879;-4.6796,-.9079,.1674;-5.0624,-1.3781,-1.1134;-5.606,-2.6781,-1.2246;-5.7591,-3.4739,-.1261;-5.3717,-3.0134,1.1534;-4.8511,-1.7548,1.285;-4.2433,1.3599,-2.9506;-3.5783,2.184,-.7099;-3.853,.7545,1.2671;-4.5632,-1.3869,2.2647;-6.1883,-4.4623,-.2298;-5.906,-3.0389,-2.201;-5.5115,-3.9183,2.3554;-5.4611,-3.3042,3.2643;-4.3456,-4.891,2.3743;-4.3548,-5.5452,1.5047;-3.3985,-4.3512,2.4021;-6.6737,-4.7015,2.3218;-7.4386,-4.1262,2.403;-4.3693,-5.7616,3.5902;-4.1684,-6.9367,3.4319;-4.5524,-5.2146,4.649; -9.27153899 -5.36304358 1.92152686 -9.27325931 -5.29506251 1.86184907 Memory allocated for RI-J 241 MByte ChemShell job .. -9.27153899 -5.36304358 1.92152686 -9.27325931 -5.29506251 1.86184907 1.013 1.013 300.0 300.0 2026-03-03T13:18:06.890 0.0905774397 -0.1064502319 0.0757486695 0.0867541858 0.2971197580 0.2240682283 -0.0905881448 -0.0704069708 -0.3321455664 0.0575466773 0.1143770068 -0.1751281126 0.2717603113 -0.1129559650 0.0083020468 0.0532406538 0.1448783289 -0.0745288012 0.3441976540 0.0620582319 -0.4188406087 -0.0874768621 0.1636491649 -0.1808424516 -0.0106471273 0.0856556881 0.0850790169 -0.0006309027 -0.0679738172 -0.4119029204 0.0433604586 0.3896920205 -0.0857654600 -0.2540864268 -0.3981649232 -0.0485096391 -0.2051368571 0.0924039603 0.0733294025 0.0381426629 -0.4673254136 0.1375776835 0.3633673995 0.1702089883 -0.0242516616 -0.0681084855 0.0998224596 -0.1495981183 -0.0053182443 0.0856505390 -0.0071936207 -0.0958229007 0.0854375492 0.1195702364 0.0229620704 0.0178100195 0.0051270972 0.0888006970 0.0676399944 -0.0070435516 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