Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31nClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:-3.5281,1.6068,-.2478;1.3125,1.4314,-.3012;.2277,-.5384,.2389;-.9533,1.4545,-.2601;-.9949,-2.3978,.8004;-2.1439,-.4982,.3017;2.6962,.9672,-.1906;3.0039,.4879,1.2288;2.9841,-.1408,-1.2052;3.5687,2.1811,-.5101;.1807,.7465,-.0963;-.9558,-1.1099,.4335;.159,-3.2609,.8815;-2.0389,.7593,-.0454;.5838,-3.8334,-.463;2.4104,-.3852,1.4912;4.0581,.2192,1.3129;2.7982,1.2731,1.9574;4.0353,-.4295,-1.1584;2.7736,.1976,-2.2206;2.3819,-1.025,-1.0068;3.3793,2.5546,-1.5186;3.3959,2.9947,.1974;4.623,1.9136,-.4518;1.1587,2.3948,-.5498;.9808,-2.7005,1.3259;-.0847,-4.0665,1.5754;-1.9161,-2.7951,.8687;.8583,-3.0369,-1.1538;1.4471,-4.489,-.3446;-.218,-4.4151,-.9184; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 700 ENuc 1152.0331133664 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 7.355e-05 Time for diagonalization 0.230 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.244 sec Total time needed 0.477 sec 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31nClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:-3.5281,1.6068,-.2478;1.3125,1.4314,-.3012;.2277,-.5384,.2389;-.9533,1.4545,-.2601;-.9949,-2.3978,.8004;-2.1439,-.4982,.3017;2.6962,.9672,-.1906;3.0039,.4879,1.2288;2.9841,-.1408,-1.2052;3.5687,2.1811,-.5101;.1807,.7465,-.0963;-.9558,-1.1099,.4335;.159,-3.2609,.8815;-2.0389,.7593,-.0454;.5838,-3.8334,-.463;2.4104,-.3852,1.4912;4.0581,.2192,1.3129;2.7982,1.2731,1.9574;4.0353,-.4295,-1.1584;2.7736,.1976,-2.2206;2.3819,-1.025,-1.0068;3.3793,2.5546,-1.5186;3.3959,2.9947,.1974;4.623,1.9136,-.4518;1.1587,2.3948,-.5498;.9808,-2.7005,1.3259;-.0847,-4.0665,1.5754;-1.9161,-2.7951,.8687;.8583,-3.0369,-1.1538;1.4471,-4.489,-.3446;-.218,-4.4151,-.9184; 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 5 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31nClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:-3.5281,1.6068,-.2478;1.3125,1.4314,-.3012;.2277,-.5384,.2389;-.9533,1.4545,-.2601;-.9949,-2.3978,.8004;-2.1439,-.4982,.3017;2.6962,.9672,-.1906;3.0039,.4879,1.2288;2.9841,-.1408,-1.2052;3.5687,2.1811,-.5101;.1807,.7465,-.0963;-.9558,-1.1099,.4335;.159,-3.2609,.8815;-2.0389,.7593,-.0454;.5838,-3.8334,-.463;2.4104,-.3852,1.4912;4.0581,.2192,1.3129;2.7982,1.2731,1.9574;4.0353,-.4295,-1.1584;2.7736,.1976,-2.2206;2.3819,-1.025,-1.0068;3.3793,2.5546,-1.5186;3.3959,2.9947,.1974;4.623,1.9136,-.4518;1.1587,2.3948,-.5498;.9808,-2.7005,1.3259;-.0847,-4.0665,1.5754;-1.9161,-2.7951,.8687;.8583,-3.0369,-1.1538;1.4471,-4.489,-.3446;-.218,-4.4151,-.9184; -1086.67957023 1152.03311337 -2238.71268359 -3772.65633757 1533.94365397 -2169.96799760 1083.28842737 2.00313042 60.999957512081 60.999957512081 121.999915024162 -82.530220094862 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 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-25.7676 -25.0211 -23.9845 -22.3055 -22.0362 -21.3552 -21.0104 -19.9670 -19.0206 -18.2308 -17.8564 -16.2510 -16.1964 -15.9157 -15.6356 -15.2364 -14.9160 -14.6604 -14.5312 -14.2694 -13.7793 -13.3636 -13.3179 -13.0524 -12.8470 -12.8051 -12.7056 -12.5492 -12.2632 -11.8971 -11.8079 -11.1005 -10.4266 -9.9450 -9.8129 -9.2962 -8.8668 1.5864 2.0372 2.7457 3.1612 3.6280 3.9132 3.9779 4.1455 4.2069 4.5275 4.5975 4.7242 4.9515 5.0314 5.3593 5.4257 5.8533 5.8917 6.1258 6.2177 6.2622 6.3111 6.4892 6.7968 6.9107 7.0912 7.1914 7.3378 7.7372 7.9011 8.0940 8.5801 8.6188 8.6869 8.9187 9.1842 9.4626 9.6325 9.8369 10.0100 10.1117 10.4919 10.5714 10.6665 10.9591 11.2003 11.2611 11.5889 11.7441 11.8002 11.8602 11.9613 12.0919 12.1322 12.4524 12.6385 12.8256 12.8788 13.0745 13.2158 13.3293 13.4857 13.6015 13.6941 13.8096 13.8678 14.1434 14.2438 14.4644 14.4844 14.5870 14.6794 14.7554 14.8510 14.9136 15.2825 15.3241 15.4939 15.5951 15.9164 16.1570 16.3076 16.4151 16.4996 16.7853 17.0442 17.1201 17.3772 17.7837 18.1168 18.1856 18.5203 18.7281 18.8960 19.0285 19.1556 19.3169 19.6151 19.7499 19.8819 20.1298 20.3587 20.4133 20.7437 20.9473 21.2449 21.4606 21.8091 21.9280 22.3336 22.6188 22.8750 23.0336 23.2793 23.4047 23.5794 23.8483 24.1355 24.5873 24.7185 24.8011 25.1192 25.4072 25.6103 25.7290 26.3373 26.7093 26.7706 27.1791 27.5206 27.7603 27.9880 28.2036 28.2842 28.4793 28.6860 28.7523 29.1006 29.2540 29.4611 29.7830 29.9191 30.0566 30.5646 30.6092 30.9865 31.2682 31.3867 31.7608 32.0077 32.1686 32.5836 32.7372 33.0871 33.1392 33.3107 33.4789 33.7334 33.9389 34.1200 34.4224 34.6091 34.8173 34.9715 35.3493 35.7339 36.0438 36.5469 37.1183 37.3172 37.4065 37.5942 37.8726 38.3045 38.4436 38.7752 38.8434 38.9271 39.1554 39.4671 39.7055 39.8806 39.9258 40.1626 40.3669 40.6094 40.7292 41.1744 41.5030 41.6149 41.7821 41.9320 42.1613 42.2485 42.6116 42.7210 42.8106 43.0062 43.1612 43.3380 43.5268 43.7098 43.8348 43.9644 44.4462 44.6074 44.8217 45.1871 45.2788 45.4892 45.5756 46.1447 46.4553 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