Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl F O O O N N C C C C C C C H H H H H 1 1 2 3 3 3 4 4 5 5 5 5 5 5 5 6 6 6 6 6 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20nClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:-.201,2.9817,.1;-3.3507,-1.4392,.1097;-.7885,-2.6768,-.5503;1.8223,1.008,-.5492;4.2087,-1.5261,.2189;2.7766,-.4525,1.5646;.4915,-.8497,-.5467;-2.789,1.4998,.3589;-1.7188,.7377,.0784;.6238,.4517,-.389;-.4412,1.2872,-.0861;-1.8302,-.6562,-.082;-.6949,-1.3681,-.3907;2.9065,.1461,-.767;3.2556,-.6313,.4856;2.7316,-.5441,-1.596;3.7487,.7875,-1.0348;-3.665,1.0688,.589;-2.6664,2.4696,.5842;4.4263,-1.9967,1.034; 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 Number of auxiliary basis functions 794 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 557 ENuc 1252.3452628049 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.278e-05 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.135 sec 17 17 9 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20nClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:-.201,2.9817,.1;-3.3507,-1.4392,.1097;-.7885,-2.6768,-.5503;1.8223,1.008,-.5492;4.2087,-1.5261,.2189;2.7766,-.4525,1.5646;.4915,-.8497,-.5467;-2.789,1.4998,.3589;-1.7188,.7377,.0784;.6238,.4517,-.389;-.4412,1.2872,-.0861;-1.8302,-.6562,-.082;-.6949,-1.3681,-.3907;2.9065,.1461,-.767;3.2556,-.6313,.4856;2.7316,-.5441,-1.596;3.7487,.7875,-1.0348;-3.665,1.0688,.589;-2.6664,2.4696,.5842;4.4263,-1.9967,1.034; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20nClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:-.201,2.9817,.1;-3.3507,-1.4392,.1097;-.7885,-2.6768,-.5503;1.8223,1.008,-.5492;4.2087,-1.5261,.2189;2.7766,-.4525,1.5646;.4915,-.8497,-.5467;-2.789,1.4998,.3589;-1.7188,.7377,.0784;.6238,.4517,-.389;-.4412,1.2872,-.0861;-1.8302,-.6562,-.082;-.6949,-1.3681,-.3907;2.9065,.1461,-.767;3.2556,-.6313,.4856;2.7316,-.5441,-1.596;3.7487,.7875,-1.0348;-3.665,1.0688,.589;-2.6664,2.4696,.5842;4.4263,-1.9967,1.034; -1625.30710775 1252.34526280 -2877.65237056 -4726.56547698 1848.91310642 -3246.69929605 1621.39218830 2.00241454 63.999951854444 63.999951854444 127.999903708888 -104.975338364413 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 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16.6406 16.7517 17.0776 17.3432 17.4913 17.5813 17.7278 18.0468 18.2678 18.5976 18.8592 18.9794 19.2572 19.6901 19.8968 20.0364 20.3518 20.5052 20.8111 20.9559 21.1220 21.4299 21.6136 21.9349 22.0514 22.4268 22.8231 22.9354 23.1977 23.3950 23.6058 24.0509 24.3454 24.9141 25.2167 25.7521 25.9990 26.1891 26.3919 26.5182 26.7612 27.1454 27.8385 28.0572 28.2780 28.4873 28.9633 29.2298 29.4279 29.8220 29.8897 30.1582 30.3886 31.0825 31.2496 31.9941 32.0755 32.3598 33.4130 33.5426 33.6681 34.0529 34.5038 34.7894 35.4058 35.5684 35.8098 35.9614 36.3411 36.5767 37.1611 37.5978 37.8048 38.4605 38.7808 38.8937 39.3742 39.9751 40.6166 41.0843 41.2265 42.0649 42.1689 42.7430 42.9447 43.0603 43.5631 43.7876 43.8823 44.8827 45.0008 45.3083 45.6048 46.1929 46.3709 46.6475 47.1792 47.4266 48.3752 48.5515 49.0288 49.4229 50.0929 50.2530 50.4049 50.5980 50.8884 50.9707 51.2456 51.6125 52.0273 52.2575 52.3297 52.5492 52.8566 52.9709 53.2802 53.6909 53.9573 54.1034 54.7827 54.9756 55.1984 55.5753 55.7964 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100.5621 101.0524 101.3409 101.5515 102.0108 102.3310 102.9821 103.1456 103.8580 104.0637 104.5698 105.1437 105.3905 106.2097 106.4872 106.9335 107.3357 107.7877 108.0991 108.3959 109.2129 109.2929 110.0656 110.1872 111.0099 111.8830 112.2450 112.7752 112.9896 113.0710 113.5489 113.7973 114.2938 114.5279 115.0315 115.8372 116.1352 116.4544 116.6620 117.4670 117.6391 117.9885 119.1348 119.5901 120.7170 120.9930 121.6789 122.3066 123.1497 123.7531 124.4381 125.1295 125.6052 125.9793 126.8303 127.5415 127.8000 128.5129 128.8338 130.5955 131.4432 132.0802 132.6573 132.9141 134.0201 134.0981 134.4726 136.0501 136.0987 136.5144 137.0722 137.5687 137.7975 138.1520 140.4743 140.8767 141.7046 143.0934 143.4921 144.1383 144.8231 145.1871 145.7621 146.6478 146.9128 147.5282 149.0122 149.2669 150.0394 150.7034 151.2534 151.9787 152.5644 152.6308 153.5612 154.6871 155.4241 156.8830 157.0845 158.2982 158.6181 159.5994 160.4302 161.6390 163.1418 163.6258 164.6792 165.6814 167.5906 168.2876 169.5759 172.1375 175.8627 176.5315 177.8405 178.6887 179.3034 180.1708 180.2618 181.6320 183.2443 183.6179 183.7328 185.3119 185.6826 186.7339 187.9202 189.2168 189.3088 189.6659 189.8390 191.6121 192.8694 193.0160 195.8990 196.5250 199.9886 200.6994 201.5105 204.1580 205.2662 206.3969 207.6718 211.9247 221.2561 221.4985 223.1594 223.3167 223.7279 223.8010 227.2368 227.6828 228.9926 229.5625 229.8323 234.9136 240.9781 246.8326 247.5771 294.5339 294.6948 297.3765 298.1790 312.4173 313.1586 615.3514 623.2981 632.0445 635.3879 636.6244 638.4906 640.9897 713.0247 714.7647 892.5053 897.9537 1196.2945 1197.6862 1211.9073 1562.0928 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl F O O O N N C C C C C C C H H H H H -0.079627 -0.079171 -0.166037 -0.264190 -0.270862 -0.322098 -0.342895 -0.239275 0.174589 0.432887 -0.102128 -0.101991 0.267654 0.021121 0.308156 0.114462 0.131911 0.152557 0.154261 0.210675 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl F O O O N N C C C C C C C 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