Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.1799,-.6623,2.0129;-2.3264,-.0341,.2298;-1.0543,-.3525,-.7531;-3.4812,-.6167,-.7011;-2.5484,1.5334,.0963;5.1399,-.4289,-.5975;4.7863,1.072,.8869;4.4135,.2611,.0752;.2634,-.1784,-.4775;1.1483,-.9564,-1.2161;.7388,.7419,.45;2.977,.106,-.1129;2.509,-.8144,-1.0385;2.1031,.8807,.6315;-3.7352,-2.0158,-.7725;-2.7012,2.1992,-1.1568;.7621,-1.6693,-1.9316;.0652,1.3528,1.0343;3.1974,-1.416,-1.6132;2.4782,1.5931,1.3512;-3.7853,-2.4581,.223;-2.9637,-2.5219,-1.3536;-4.6936,-2.1376,-1.2696;-3.6407,1.925,-1.6345;-1.8753,1.982,-1.8349;-2.7077,3.2641,-.9409; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1395.6386915910 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.871e-06 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.226 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.1799,-.6623,2.0129;-2.3264,-.0341,.2298;-1.0543,-.3525,-.7531;-3.4812,-.6167,-.7011;-2.5484,1.5334,.0963;5.1399,-.4289,-.5975;4.7863,1.072,.8869;4.4135,.2611,.0752;.2634,-.1784,-.4775;1.1483,-.9564,-1.2161;.7388,.7419,.45;2.977,.106,-.1129;2.509,-.8144,-1.0385;2.1031,.8807,.6315;-3.7352,-2.0158,-.7725;-2.7012,2.1992,-1.1568;.7621,-1.6693,-1.9316;.0652,1.3528,1.0343;3.1974,-1.416,-1.6132;2.4782,1.5931,1.3512;-3.7853,-2.4581,.2229;-2.9637,-2.5219,-1.3536;-4.6936,-2.1376,-1.2696;-3.6407,1.925,-1.6345;-1.8753,1.982,-1.8349;-2.7077,3.2641,-.9409; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.1799,-.6623,2.0129;-2.3264,-.0341,.2298;-1.0543,-.3525,-.7531;-3.4812,-.6167,-.7011;-2.5484,1.5334,.0963;5.1399,-.4289,-.5975;4.7863,1.072,.8869;4.4135,.2611,.0752;.2634,-.1784,-.4775;1.1483,-.9564,-1.2161;.7388,.7419,.45;2.977,.106,-.1129;2.509,-.8144,-1.0385;2.1031,.8807,.6315;-3.7352,-2.0158,-.7725;-2.7012,2.1992,-1.1568;.7621,-1.6693,-1.9316;.0652,1.3528,1.0343;3.1974,-1.416,-1.6132;2.4782,1.5931,1.3512;-3.7853,-2.4581,.223;-2.9637,-2.5219,-1.3536;-4.6936,-2.1376,-1.2696;-3.6407,1.925,-1.6345;-1.8753,1.982,-1.8349;-2.7077,3.2641,-.9409; -1481.38559614 1395.63869159 -2877.02428773 -4809.43395997 1932.40967225 -2958.44819046 1477.06259433 2.00292676 67.999987893976 67.999987893976 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157.4161 158.9758 160.5400 161.0077 161.5498 162.4840 162.8038 163.5571 163.8149 166.3667 166.7608 167.4014 167.6813 169.2231 171.5740 172.1913 172.5267 172.8972 173.9293 175.8655 176.1875 177.5048 177.8975 178.4769 178.7639 180.3067 180.3836 182.0148 183.2757 183.4923 184.7275 185.4907 186.3395 186.5571 187.6086 188.3188 189.5458 189.5862 190.0809 190.4674 190.5172 190.5413 191.4309 192.3755 192.9725 196.3411 197.3898 197.8984 198.2525 199.5684 201.7618 202.0118 202.9671 206.0587 207.2838 208.9546 216.6607 227.7082 231.3785 246.2891 247.1874 259.5803 443.1497 524.9756 619.3732 630.7812 632.7813 634.6086 636.7539 642.1199 642.3647 655.9309 891.2528 1199.5251 1200.9768 1203.1858 1204.4786 1208.6726 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.329238 0.678482 -0.313426 -0.318764 -0.308394 -0.338219 -0.335783 0.493430 0.219273 -0.133084 -0.065138 -0.023722 -0.100909 -0.125202 -0.119470 -0.130779 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