Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 239.01449999999988 AuxInfo=1/0/N:14,15,9,12,8,7,13,11,10,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25nClClOO1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s5;s7;s7;s4s5s6;s1s8;s9;s2s11s12;s6;s3;s5;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:3.1263,1.9687,-.334;4.2664,-.9507,.0636;-3.8426,1.2444,-.1236;-2.5319,-1.9604,-.0754;-1.5458,.1063,-.0388;-3.8413,-.1244,.0774;-.1926,-.2186,-.0248;.7038,.8386,-.1734;.3131,-1.5074,.1487;-2.6095,-.7538,-.0354;2.0702,.6257,-.1477;1.6815,-1.7061,.1716;2.574,-.6564,.0267;-5.0266,-.7679,-.439;-4.2042,1.9118,1.0733;-1.7639,1.0817,-.1566;.3414,1.8495,-.3131;-.3466,-2.3512,.2598;2.0664,-2.7075,.3062;-5.9056,-.3611,.0588;-4.9742,-1.8289,-.2186;-5.1359,-.6332,-1.518;-4.1958,2.9757,.8415;-3.4966,1.7104,1.8812;-5.2074,1.6334,1.4055; 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 849 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 627 ENuc 1178.0961252599 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 7.767e-06 Time for diagonalization 0.100 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.156 sec 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 239.01449999999988 AuxInfo=1/0/N:14,15,9,12,8,7,13,11,10,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25nClClOO1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s5;s7;s7;s4s5s6;s1s8;s9;s2s11s12;s6;s3;s5;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:3.1263,1.9687,-.334;4.2664,-.9507,.0636;-3.8426,1.2444,-.1236;-2.5319,-1.9604,-.0754;-1.5458,.1063,-.0388;-3.8413,-.1244,.0774;-.1926,-.2186,-.0248;.7038,.8386,-.1734;.3131,-1.5074,.1487;-2.6095,-.7538,-.0354;2.0702,.6257,-.1477;1.6815,-1.7061,.1716;2.574,-.6564,.0267;-5.0266,-.7679,-.439;-4.2042,1.9118,1.0733;-1.7639,1.0817,-.1566;.3414,1.8495,-.3131;-.3466,-2.3512,.2598;2.0664,-2.7075,.3062;-5.9056,-.3611,.0588;-4.9742,-1.8289,-.2186;-5.1359,-.6332,-1.518;-4.1958,2.9757,.8415;-3.4966,1.7104,1.8812;-5.2074,1.6334,1.4055; 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 8 239.01449999999988 AuxInfo=1/0/N:14,15,9,12,8,7,13,11,10,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25nClClOO1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s5;s7;s7;s4s5s6;s1s8;s9;s2s11s12;s6;s3;s5;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:3.1263,1.9687,-.334;4.2664,-.9507,.0636;-3.8426,1.2444,-.1236;-2.5319,-1.9604,-.0754;-1.5458,.1063,-.0388;-3.8413,-.1244,.0774;-.1926,-.2186,-.0248;.7038,.8386,-.1734;.3131,-1.5074,.1487;-2.6095,-.7538,-.0354;2.0702,.6257,-.1477;1.6815,-1.7061,.1716;2.574,-.6564,.0267;-5.0266,-.7679,-.439;-4.2042,1.9118,1.0733;-1.7639,1.0817,-.1566;.3414,1.8495,-.3131;-.3466,-2.3512,.2598;2.0664,-2.7075,.3062;-5.9056,-.3611,.0588;-4.9742,-1.8289,-.2186;-5.1359,-.6332,-1.518;-4.1958,2.9757,.8415;-3.4966,1.7104,1.8812;-5.2074,1.6334,1.4055; -1529.37314644 1178.09612526 -2707.46927170 -4440.51417698 1733.04490528 -3054.90769967 1525.53455323 2.00251623 64.000032729940 64.000032729940 128.000065459880 -99.888774529359 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 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-279.9339 -260.6886 -260.5564 -199.5294 -199.3981 -199.2918 -199.2802 -199.1585 -199.1484 -34.1028 -32.0714 -29.4031 -28.2437 -27.4898 -26.6003 -26.0119 -23.9115 -23.4173 -22.8046 -22.0694 -20.4622 -20.1267 -18.7751 -18.6006 -17.7592 -16.9141 -16.7309 -16.2007 -16.0104 -15.3026 -15.1574 -15.0172 -14.8523 -14.5901 -14.4979 -14.2056 -13.9730 -13.4335 -13.2489 -12.8633 -12.5457 -12.1807 -11.5468 -11.4805 -10.9157 -10.8454 -10.2150 -9.6783 -9.4089 -8.3932 1.1984 1.2909 2.4225 2.7670 3.4143 3.6441 3.8907 4.1508 4.2948 4.5042 4.6080 4.7632 5.0756 5.2237 5.4095 5.5491 5.6072 5.9374 6.1093 6.2485 6.6274 6.9823 7.0647 7.2962 7.7585 7.7831 7.9577 8.1452 8.4317 8.6427 8.8893 8.9436 9.1130 9.1931 9.3433 9.4526 9.5939 9.8613 10.1997 10.3255 10.5957 11.0093 11.0657 11.2374 11.3163 11.4183 11.7325 11.8317 11.8801 12.0005 12.0443 12.1796 12.5845 12.7790 12.9253 13.0663 13.1707 13.3677 13.6625 13.7639 13.8056 13.8841 14.1968 14.2142 14.2909 14.4313 14.7239 14.8663 14.9673 15.0675 15.2702 15.3105 15.6999 15.9878 16.0975 16.7958 17.0123 17.2274 17.5424 17.6867 17.8229 18.1049 18.2126 18.3263 18.4360 18.6620 18.9167 19.1767 19.3700 19.5772 19.8905 19.9246 20.4317 20.5987 20.7146 20.7939 21.3146 21.4579 21.5916 21.6572 21.8178 22.0861 22.1252 22.7244 22.8120 23.2627 23.6176 24.0852 24.1423 24.5717 24.7327 25.0696 25.1835 25.4248 25.6117 25.8467 26.1851 26.4919 26.7451 26.8262 27.1232 27.1518 28.0332 28.1880 28.4358 28.5806 28.7774 28.8732 29.2656 29.4264 29.7086 29.8667 30.0051 30.3794 30.8355 30.9458 31.2838 31.3388 31.7100 31.9394 32.1994 32.6712 33.1200 33.3986 33.5689 33.9252 34.5202 34.7329 34.9021 35.6087 35.7026 35.9259 36.3840 36.4364 36.5642 36.8527 36.9039 37.1780 37.9396 38.2374 38.5233 38.6414 38.9403 39.3098 39.7232 40.0234 40.2470 40.4411 40.6041 40.8069 41.0985 41.2450 41.4829 41.6815 42.0290 42.1168 42.4442 42.5111 43.2619 43.7174 43.8617 43.9443 44.0162 44.4251 44.7486 44.9914 45.3988 45.5533 45.9587 46.4266 47.0755 47.3802 47.4782 47.8872 48.0035 48.2056 48.7028 49.0168 49.2221 49.8172 50.0462 50.3249 50.3451 50.6219 50.8709 51.0860 51.1578 51.5740 51.9387 52.3055 52.3223 52.5547 52.8390 52.9924 53.6367 54.2292 54.7071 54.8682 55.0694 55.4835 56.0270 56.4778 56.8216 57.2789 57.4774 57.9355 58.0787 58.4687 59.1237 59.4000 59.4725 59.5666 59.6365 59.9013 60.0008 60.2193 60.6245 61.1830 61.5067 61.7020 62.2084 62.3895 63.0045 63.3841 63.6131 63.6293 63.7193 63.9675 64.2209 64.3965 64.5002 64.7886 65.1493 65.6400 66.2872 66.3981 66.7026 66.8876 67.1831 67.4718 67.8772 68.4207 69.3204 70.2814 70.4082 70.6847 71.0138 72.1722 72.4753 72.6937 73.3626 74.0746 74.7295 75.3755 75.7292 75.9084 75.9235 76.2372 76.4634 77.0533 77.4484 77.5584 77.8831 78.2081 78.3402 78.5173 78.9347 79.4539 79.7135 79.8217 79.9935 80.2551 80.4432 80.7170 80.8683 81.1501 81.5113 81.5887 81.9635 82.2390 82.2808 82.3627 82.5303 82.9216 83.1367 83.2362 83.6142 83.7603 84.1102 84.3265 84.4173 84.6574 85.1348 85.4035 85.8841 86.3267 86.3529 86.8202 87.1823 87.6885 87.9615 88.1775 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