22.06 68-gf3046b4 Molcas Tue Mar 11 14:14:27 2025 --- RASSCF 6 6 6 6 6 6 1 1 1 1 72.0642 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.2,6.2/rA:10nC3C2C2C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;/rC:-1.4614,-.1328,0;-.6243,-1.2365,0;.6244,-1.2365,0;1.4614,-.1327,0;.704,1.0555,0;-.7041,1.0554,0;-2.5523,-.1316,0;2.5523,-.1315,0;1.2298,2.014,0;-1.2299,2.014,0; >>export MOLCAS_MEM = 2500 &GATEWAY RICD COORD 10 benzyne C -1.46136700 -0.13275600 -0.00002200 C -0.62428200 -1.23645900 0.00001300 C 0.62438100 -1.23646700 0.00001400 C 1.46136100 -0.13266900 -0.00002000 C 0.70398800 1.05545600 0.00000300 C -0.70405900 1.05541400 0.00000800 H -2.55227000 -0.13163600 -0.00001100 H 2.55226700 -0.13146400 -0.00001100 H 1.22978000 2.01402800 0.00002400 H -1.22991000 2.01395500 0.00002400 group = c1 basis = aug-cc-pVDZ End of Input &SEWARD EndofInput >>COPY $CurrDir/benzyne.GssOrb INPORB &RASSCF LumOrb Spin= 1 Nactel= 10 0 0; Inactive= 15 ; 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 x, y, xy, Rz, z, xz, Ry, yz, Rx, I C1 E a 1 6 6 6 6 6 6 1 1 1 1 72.0642 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.2,6.2/rA:10nC3C2C2C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;/rC:-1.4614,-.1328,0;-.6243,-1.2365,0;.6244,-1.2365,0;1.4614,-.1327,0;.704,1.0555,0;-.7041,1.0554,0;-2.5523,-.1316,0;2.5523,-.1315,0;1.2298,2.014,0;-1.2299,2.014,0; Tue Mar 11 14:14:28 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 ( 0.0000 -0.0928 -0.0000 ) Velocity quadrupole around ( 0.0000 -0.0928 -0.0000 ) RI decomposed two-electron repulsion integrals stored Cholesky style - acCD auxiliary basis - CD Threshold: 0.10E-03 Tue Mar 11 14:14:51 2025 6 6 6 6 6 6 1 1 1 1 72.0642 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.2,6.2/rA:10nC3C2C2C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;/rC:-1.4614,-.1328,0;-.6243,-1.2365,0;.6244,-1.2365,0;1.4614,-.1327,0;.704,1.0555,0;-.7041,1.0554,0;-2.5523,-.1316,0;2.5523,-.1315,0;1.2298,2.014,0;-1.2299,2.014,0; 30 10 0 0 15 10 149 0.0 1 1 a 0 15 10 0 10 0 149 0 174 31878 1 1 1 0.05 1 -229.572714 1111111111 1 27 75 78 104 124 136 185 212 251 304 2222200000|2222020000|2u22du0d00|2u22du00d0|2220202000|22ud20u0d0|2u2d20ud00|2ud2200ud0|2022200200|0222200002|2u2u20dd00 -0.90060 0.23687 -0.09562 0.05048 0.14800 0.09420 -0.08869 -0.08910 0.10659 0.05358 0.11604 0.81108 0.05611 0.00914 0.00255 0.02190 0.00887 0.00787 0.00794 0.01136 0.00287 0.01346 1 1 1.979425 1.910316 1.958569 1.899388 1.844301 0.159642 0.103266 0.089947 0.038543 0.016602 30 10 0 0 15 10 149 0.0 1 1 a 0 15 10 0 10 0 149 0 174 31878 1 1 1 1 Tue Mar 11 14:19:15 2025 40.000000 -0.000000 C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 1s 2s 2px 2pz 2py *s *px *pz *py *d2+ *d1+ *d0 *d1- *d2- 5.5441 6.2476 6.2687 5.5469 5.4845 5.4909 1.2802 1.2813 1.4277 1.4281 0.4559 -0.2476 -0.2687 0.4531 0.5155 0.5091 -0.2802 -0.2813 -0.4277 -0.4281 2.0075 2.0077 2.0076 2.0074 2.0072 2.0072 1.3051 1.3026 1.3070 1.3067 1.4456 1.4006 1.3933 1.4409 1.4295 1.4295 0.0000 0.0000 0.0000 0.0000 1.1906 1.2197 1.2166 1.1934 1.1467 1.1464 0.0000 0.0000 0.0000 0.0000 1.0166 1.0458 1.0300 1.0054 0.9934 0.9927 0.0000 0.0000 0.0000 0.0000 1.1242 0.9800 0.9891 1.1173 1.1563 1.1572 0.0000 0.0000 0.0000 0.0000 -0.6482 0.0468 0.0595 -0.6646 -0.4684 -0.4688 -0.0251 -0.0240 0.1151 0.1151 -0.2964 -0.2581 -0.2446 -0.3018 -0.3800 -0.3742 0.0057 0.0065 -0.0125 -0.0123 -0.0256 -0.0766 -0.0604 -0.0126 -0.0139 -0.0105 0.0060 0.0065 0.0102 0.0104 -0.2264 -0.1588 -0.1633 -0.1990 -0.2921 -0.2906 -0.0115 -0.0102 0.0079 0.0082 -0.0531 -0.0109 -0.0108 -0.0526 -0.0511 -0.0554 0.0000 0.0000 0.0000 0.0000 0.0036 0.0080 0.0085 0.0030 0.0074 0.0072 0.0000 0.0000 0.0000 0.0000 0.0058 0.0051 0.0059 0.0062 0.0113 0.0116 0.0000 0.0000 0.0000 0.0000 0.0110 0.0061 0.0057 0.0111 0.0054 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0321 0.0316 -0.0072 -0.0673 -0.0672 0.0000 0.0000 0.0000 0.0000 1 -0.0000 -4.0792E-02 1.3823E+00 3.9097E-05 1.3829E+00 0.0000 0.0000 0.0000 -2.9578E+01 8.8348E-02 4.0661E-06 -3.4826E+01 6.4814E-05 -3.8423E+01 0.0000 -0.0491 -0.0000 7.0468E+00 1.3252E-01 6.0992E-06 -8.2555E-01 9.7222E-05 -6.2212E+00 18 10 0 0 9 10 149 0.0 1 1 a 6 9 10 149 0 174 -229.5727144943 -0.6485940517 -0.0009756111 -0.6495696628 -230.2222841571 0.0000005669 0.81014 -0.0995327704 -0.2667698741 -0.2822914072 Tue Mar 11 14:20:58 2025 gateway|seward|rasscf|grid_it|caspt2 0.00 6 6 6 6 6 6 1 1 1 1 72.0642 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.2,6.2/rA:10nC3C2C2C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;/rC:-1.4614,-.1328,0;-.6243,-1.2365,0;.6244,-1.2365,0;1.4614,-.1327,0;.704,1.0555,0;-.7041,1.0554,0;-2.5523,-.1316,0;2.5523,-.1315,0;1.2298,2.014,0;-1.2299,2.014,0;