Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 26 27 28 29 30 31 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.7991,.1092,1.0156;-1.4316,-.0328,1.2937;.1135,-.6067,.026;.1136,-2.1887,.2972;.0271,-.2128,-1.3996;3.0014,.2465,-.3646;-1.4202,1.7793,1.0312;3.3527,1.6897,-.6898;-2.0774,2.2364,-.2603;2.1967,2.4999,-1.2524;-3.5468,1.8615,-.3626;-.4331,-3.0902,-.678;-1.9406,-3.0115,-.7774;2.5926,-.2578,-1.2396;3.8839,-.3072,-.0446;-.388,2.1247,1.106;-1.9501,2.1749,1.9001;3.7581,2.1779,.1999;4.17,1.6635,-1.4171;-1.9725,3.3247,-.3051;-1.5246,1.8383,-1.1115;2.5287,3.499,-1.534;1.3972,2.6121,-.5207;1.7662,2.0228,-2.1321;-3.9837,2.2504,-1.282;-4.1215,2.2655,.4731;-3.6802,.7797,-.3655;-.1202,-4.079,-.3448;.024,-2.904,-1.6517;-2.268,-2.0522,-1.1769;-2.2985,-3.7898,-1.4523;-2.4138,-3.1627,.1921; 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 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1306.8697096193 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 1 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 1.699e-04 Time for diagonalization 0.341 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.290 sec Total time needed 0.635 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.7991,.1092,1.0156;-1.4316,-.0328,1.2937;.1135,-.6067,.026;.1136,-2.1887,.2972;.0271,-.2128,-1.3996;3.0014,.2465,-.3646;-1.4202,1.7793,1.0312;3.3527,1.6897,-.6898;-2.0774,2.2364,-.2603;2.1967,2.4999,-1.2524;-3.5468,1.8615,-.3626;-.4331,-3.0902,-.678;-1.9406,-3.0115,-.7774;2.5926,-.2578,-1.2396;3.8839,-.3072,-.0446;-.388,2.1247,1.106;-1.9501,2.175,1.9001;3.7581,2.1779,.1999;4.17,1.6635,-1.4171;-1.9725,3.3247,-.3051;-1.5246,1.8383,-1.1115;2.5287,3.499,-1.534;1.3972,2.6121,-.5207;1.7662,2.0228,-2.1321;-3.9837,2.2504,-1.282;-4.1215,2.2655,.4731;-3.6802,.7797,-.3655;-.1202,-4.079,-.3448;.024,-2.904,-1.6517;-2.268,-2.0522,-1.1769;-2.2985,-3.7898,-1.4523;-2.4138,-3.1627,.1921; 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 4 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.7991,.1092,1.0156;-1.4316,-.0328,1.2937;.1135,-.6067,.026;.1136,-2.1887,.2972;.0271,-.2128,-1.3996;3.0014,.2465,-.3646;-1.4202,1.7793,1.0312;3.3527,1.6897,-.6898;-2.0774,2.2364,-.2603;2.1967,2.4999,-1.2524;-3.5468,1.8615,-.3626;-.4331,-3.0902,-.678;-1.9406,-3.0115,-.7774;2.5926,-.2578,-1.2396;3.8839,-.3072,-.0446;-.388,2.1247,1.106;-1.9501,2.1749,1.9001;3.7581,2.1779,.1999;4.17,1.6635,-1.4171;-1.9725,3.3247,-.3051;-1.5246,1.8383,-1.1115;2.5287,3.499,-1.534;1.3972,2.6121,-.5207;1.7662,2.0228,-2.1321;-3.9837,2.2504,-1.282;-4.1215,2.2655,.4731;-3.6802,.7797,-.3655;-.1202,-4.079,-.3448;.024,-2.904,-1.6517;-2.268,-2.0522,-1.1769;-2.2985,-3.7898,-1.4523;-2.4138,-3.1627,.1921; -1604.67028455 1306.86970962 -2911.53999416 -4807.47014155 1895.93014739 -3205.01918571 1600.34890117 2.00270028 65.000014352426 65.000014352426 130.000028704852 -101.620361928426 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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17.2113 17.2957 17.4707 17.7976 18.0100 18.0467 18.2971 18.4546 19.0521 19.0964 19.4164 19.5153 19.6828 19.9073 20.2200 20.3040 20.6650 20.9651 21.3183 21.6710 21.9709 22.2370 22.4689 22.7456 23.0145 23.0679 23.3957 23.7412 24.0473 24.5228 24.6727 24.9457 25.2029 25.3173 25.5732 25.8726 26.0264 26.4103 26.5922 26.8648 26.9706 27.2389 27.6946 27.7396 27.8469 27.9266 28.2203 28.3245 28.6535 28.7833 28.9273 29.2305 29.3136 29.6629 29.9280 30.1284 30.1738 30.5061 30.7531 30.9411 31.2116 31.3691 31.5154 31.7461 31.9510 31.9906 32.2410 32.4291 32.4404 32.7195 33.0386 33.1685 33.4082 33.6368 34.1617 34.2911 34.3389 34.4622 34.5311 34.7988 34.9206 35.1582 35.3001 35.4436 36.0806 36.1943 36.3717 36.5818 36.8529 37.1764 37.8753 38.3180 38.4127 38.6170 38.9803 39.1975 39.3513 39.6079 39.8399 39.9776 40.1609 40.4391 40.5346 40.8014 41.0366 41.1295 41.3101 41.4648 41.6601 41.9219 41.9990 42.0403 42.1495 42.3464 42.5828 42.7303 42.8102 42.9779 43.0331 43.1910 43.4278 43.6796 43.7861 43.8602 44.0401 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