22.06 68-gf3046b4 Molcas Wed Apr 9 19:53:28 2025 --- RASSCF 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 96.0856 AuxInfo=1/0/N:1,6,3,4,7,2,5;18/E:(1,2,3,4)(6,7);/CRV:;1.3/rA:21nCCCCCCCHHHHHHHHHHC3HHH/rB:s1;s2;s3;s2s4;s1s5;s2s5;s1;s1;s3;s3;s4;s4;s6;s6;s7;s7;;s18;s18;s18;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; >>export MOLCAS_MEM = 2500 &GATEWAY RICD COORD 21 K-TS-fo-SP C -0.11621200 1.34694600 -0.64826800 C -0.38851400 -0.00003200 0.04621800 C -0.11610100 -1.34699700 -0.64824900 C 1.37448800 -1.34484900 -0.22464100 C 1.21169600 0.00004000 0.49231500 C 1.37436800 1.34495000 -0.22462900 C 0.08613600 -0.00000800 1.45741000 H -0.73533700 2.17801000 -0.27297200 H -0.26077500 1.28472200 -1.73592900 H -0.26070300 -1.28481900 -1.73590800 H -0.73513100 -2.17811200 -0.27291000 H 1.70322200 -2.17529400 0.42089600 H 2.06829600 -1.28292500 -1.07422500 H 2.06820500 1.28311200 -1.07419500 H 1.70299700 2.17542100 0.42092800 H -0.08205300 0.91553200 2.03326700 H -0.08197600 -0.91556000 2.03327100 C -2.83274300 -0.00004400 -0.02432500 H -3.00957700 -0.93650000 0.50671500 H -3.00961900 0.93563500 0.50806800 H -2.92626000 0.00074100 -1.11199000 group = c1 basis = aug-cc-pVDZ End of Input &SEWARD EndofInput >>COPY $CurrDir/K-TS-fo-SP.GssOrb INPORB &RASSCF LumOrb Spin= 2 Nactel= 9 0 0; Inactive= 26 ; Ras2= 10 &GRID_IT FILEORB = $Project.RasOrb.1 NAME = 1; ORange = 0.01 1.99 *OPTed out CASPT2 input setup &CASPT2 IPEA 0.25 Imaginary 0.1 End Of Input C|AUG-CC-PVDZ||||||||| 6.000000 6.000000 s p d 10 5 2 4 3 2 H|AUG-CC-PVDZ||||||||| 1.000000 1.000000 s p 5 2 3 2 C|AUG-CC-PVDZ||||||||| 6.000000 6.000000 s p d 10 5 2 4 3 2 H|AUG-CC-PVDZ||||||||| 1.000000 1.000000 s p 5 2 3 2 x, y, xy, Rz, z, xz, Ry, yz, Rx, I C1 E a 1 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 96.0856 AuxInfo=1/0/N:1,6,3,4,7,2,5;18/E:(1,2,3,4)(6,7);/CRV:;1.3/rA:21nCCCCCCCHHHHHHHHHHC3HHH/rB:s1;s2;s3;s2s4;s1s5;s2s5;s1;s1;s3;s3;s4;s4;s6;s6;s7;s7;;s18;s18;s18;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; Wed Apr 9 19:53:29 2025 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Velocity integrals Orbital angular momentum around ( 0.0612 0.0000 0.0233 ) Velocity quadrupole around ( 0.0612 0.0000 0.0233 ) RI decomposed two-electron repulsion integrals stored Cholesky style - acCD auxiliary basis - CD Threshold: 0.10E-03 Wed Apr 9 19:55:18 2025 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 96.0856 AuxInfo=1/0/N:1,6,3,4,7,2,5;18/E:(1,2,3,4)(6,7);/CRV:;1.3/rA:21nCCCCCCCHHHHHHHHHHC3HHH/rB:s1;s2;s3;s2s4;s1s5;s2s5;s1;s1;s3;s3;s4;s4;s6;s6;s7;s7;;s18;s18;s18;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; 52 9 0 0 26 10 265 0.5 1 1 a 0 26 10 0 10 0 265 0 301 52920 1 1 1 0.05 1 -310.430728 1111111111 2 11 131 819 222u200000|222udu0000|222u020000|ud2u20u0d0 -0.96097 0.07953 0.15223 -0.05391 0.92346 0.00633 0.02317 0.00291 1 1 1.981456 1.975000 1.978124 0.999800 1.920966 0.075518 0.025267 0.006053 0.018109 0.019707 52 9 0 0 26 10 265 0.5 1 1 a 0 26 10 0 10 0 265 0 301 52920 1 1 1 1 gateway|seward|rasscf 0.00 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 96.0856 AuxInfo=1/0/N:1,6,3,4,7,2,5;18/E:(1,2,3,4)(6,7);/CRV:;1.3/rA:21nCCCCCCCHHHHHHHHHHC3HHH/rB:s1;s2;s3;s2s4;s1s5;s2s5;s1;s1;s3;s3;s4;s4;s6;s6;s7;s7;;s18;s18;s18;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112;