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 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.5003,-.0271,-.4889;.4426,.5823,.0204;1.281,-.786,.1312;.866,1.5953,-.9574;.5135,1.0237,1.6137;-1.8559,-1.199,.8525;1.5422,-1.5196,-1.0577;.1093,1.908,1.8717;.5118,.3351,2.3468;-2.8458,-1.6086,.6628;-1.8728,-.7015,1.8205;-1.1421,-2.0195,.8733;2.1711,-2.362,-.7796;2.067,-.9086,-1.7927;.6186,-1.8931,-1.5056; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 520.6416471967 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 4.742e-04 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.051 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.5003,-.0271,-.4889;.4426,.5823,.0204;1.281,-.786,.1312;.866,1.5953,-.9574;.5135,1.0237,1.6137;-1.8559,-1.199,.8525;1.5422,-1.5196,-1.0577;.1093,1.908,1.8717;.5118,.3351,2.3468;-2.8458,-1.6086,.6628;-1.8728,-.7015,1.8205;-1.1421,-2.0195,.8733;2.1711,-2.362,-.7796;2.067,-.9086,-1.7927;.6186,-1.8931,-1.5056; 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 4 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.5003,-.0271,-.4889;.4426,.5823,.0204;1.281,-.786,.1312;.866,1.5953,-.9574;.5135,1.0237,1.6137;-1.8559,-1.199,.8525;1.5422,-1.5196,-1.0577;.1093,1.908,1.8717;.5118,.3351,2.3468;-2.8458,-1.6086,.6628;-1.8728,-.7015,1.8205;-1.1421,-2.0195,.8733;2.1711,-2.362,-.7796;2.067,-.9086,-1.7927;.6186,-1.8931,-1.5056; -1025.93171434 520.64164720 -1546.57336154 -2448.52042319 901.94706165 -2049.18661321 1023.25489887 2.00261598 36.999949437971 36.999949437971 73.999898875943 -62.576668131010 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 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167.7962 169.3841 173.2706 174.7065 175.9615 177.2204 178.0185 179.3384 182.5864 183.6896 185.5295 187.0551 187.5123 188.1432 188.4998 189.7555 191.3196 191.9591 192.4069 194.8061 198.9242 200.8689 212.8398 224.5710 236.7932 246.3910 254.5574 259.6931 460.2276 524.7101 638.1662 642.5163 888.0249 1193.7581 1199.8689 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.159389 0.737072 -0.344393 -0.507133 -0.323575 -0.270016 -0.123787 0.154245 0.149990 0.125568 0.101598 0.117009 0.114947 0.129045 0.098815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1594 14.2629 8.3444 8.5071 7.3236 6.2700 6.1238 0.8458 0.8500 0.8744 0.8984 0.8830 0.8851 0.8710 0.9012 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1594 0.7371 -0.3444 -0.5071 -0.3236 -0.2700 -0.1238 0.1542 0.1500 0.1256 0.1016 0.1170 0.1149 0.1290 0.0988 2.2344 5.4962 2.0616 2.1340 3.1117 3.9469 3.8598 1.0324 1.0364 1.0053 1.0111 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