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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl S O N C 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 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-1.4311,-1.7215,.343;-4.3093,-1.0497,-.6681;-3.8915,1.7436,-.1188;.3254,1.1435,-.2599;1.3988,-.2116,1.7356;2.7785,.089,-.0362;3.0121,.613,-1.3814;3.8874,-.6322,.6108;3.2629,-.5061,-2.3855;4.1127,1.6678,-1.3935;3.5743,-2.1034,.8614;4.4094,.0778,1.8552;1.6132,.2202,.6284;-1.0565,.9016,.8863;-2.0199,-.1092,.3678;-3.2482,.1514,-.0811;2.0996,1.1135,-1.7039;4.6952,-.6078,-.1227;4.1893,-1.0468,-2.1863;2.4412,-1.2214,-2.3796;3.3414,-.0922,-3.3911;4.2021,2.1004,-2.3901;5.0883,1.255,-1.1324;3.8866,2.4744,-.6967;2.8279,-2.2366,1.6401;3.2143,-2.5871,-.047;4.4833,-2.6194,1.1734;4.6433,1.1209,1.6407;5.3277,-.4058,2.1908;3.6949,.0459,2.6738;-1.5344,1.8671,1.0307;-.6391,.5753,1.8404; 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 968 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 764 ENuc 1684.4976652188 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 8.911e-05 Time for diagonalization 0.219 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.336 sec 17 17 17 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-1.4311,-1.7215,.343;-4.3093,-1.0497,-.6681;-3.8915,1.7436,-.1188;.3254,1.1435,-.2599;1.3988,-.2116,1.7356;2.7785,.089,-.0362;3.0121,.613,-1.3814;3.8874,-.6322,.6108;3.2629,-.5061,-2.3855;4.1127,1.6678,-1.3935;3.5743,-2.1034,.8614;4.4094,.0778,1.8552;1.6132,.2202,.6284;-1.0565,.9016,.8863;-2.0199,-.1092,.3678;-3.2482,.1514,-.0811;2.0996,1.1135,-1.7039;4.6952,-.6078,-.1227;4.1893,-1.0468,-2.1863;2.4412,-1.2214,-2.3796;3.3414,-.0922,-3.3911;4.2021,2.1004,-2.3901;5.0883,1.255,-1.1324;3.8866,2.4744,-.6967;2.8279,-2.2366,1.6401;3.2143,-2.5871,-.047;4.4833,-2.6194,1.1734;4.6433,1.1209,1.6407;5.3277,-.4058,2.1908;3.6949,.0459,2.6738;-1.5344,1.8671,1.0307;-.6391,.5753,1.8404; 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 4 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-1.4311,-1.7215,.343;-4.3093,-1.0497,-.6681;-3.8915,1.7436,-.1188;.3254,1.1435,-.2599;1.3988,-.2116,1.7356;2.7785,.089,-.0362;3.0121,.613,-1.3814;3.8874,-.6322,.6108;3.2629,-.5061,-2.3855;4.1127,1.6678,-1.3935;3.5743,-2.1034,.8614;4.4094,.0778,1.8552;1.6132,.2202,.6284;-1.0565,.9016,.8863;-2.0199,-.1092,.3678;-3.2482,.1514,-.0811;2.0996,1.1135,-1.7039;4.6952,-.6078,-.1227;4.1893,-1.0468,-2.1863;2.4412,-1.2214,-2.3796;3.3414,-.0922,-3.3911;4.2021,2.1004,-2.3901;5.0883,1.255,-1.1324;3.8866,2.4744,-.6967;2.8279,-2.2366,1.6401;3.2143,-2.5871,-.047;4.4833,-2.6194,1.1734;4.6433,1.1209,1.6407;5.3277,-.4058,2.1908;3.6949,.0459,2.6738;-1.5344,1.8671,1.0307;-.6391,.5753,1.8404; -2299.56579245 1684.49766522 -3984.06345767 -6515.94242516 2531.87896750 -4594.15116460 2294.58537215 2.00217051 78.999918400458 78.999918400458 157.999836800915 -134.009879687484 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 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79.8857 80.3315 80.6951 81.1798 81.7552 81.7911 82.0504 82.1358 82.5498 82.6581 83.0700 83.1751 83.3065 83.3938 83.9239 84.0175 84.5652 84.7345 84.8222 85.0116 85.1868 85.5833 85.8082 85.9643 86.0415 86.1856 86.6580 86.8465 87.0835 87.2612 87.5018 87.7778 87.8402 87.9861 88.1103 88.4083 88.6438 88.8373 89.3201 89.5846 89.7743 89.9866 90.2588 90.3786 90.6285 90.9662 91.2033 91.3973 91.4672 91.6107 92.1240 92.1608 92.6507 92.7996 93.1531 93.2230 93.4137 93.7409 93.8712 94.0116 94.3486 94.3828 94.7816 94.9383 95.4818 95.6168 95.6697 95.9753 96.1206 96.2975 96.6256 96.6885 96.9036 97.3119 97.4266 97.8693 98.3591 98.5036 98.7742 98.9570 99.1095 99.3142 99.4707 99.6608 100.0413 100.1790 100.4840 100.6976 100.9833 101.1621 101.7444 101.7638 102.2790 102.6434 102.6939 102.8809 103.2491 103.4714 103.7266 103.8597 104.3455 104.4969 104.7923 104.9006 105.4792 105.7215 105.8771 106.4084 106.5376 106.7625 107.1034 107.2406 107.6604 108.0237 108.6047 108.9842 109.1737 109.5799 109.8419 110.2891 110.4084 110.7205 110.8542 110.9615 111.1394 111.4483 111.7164 112.0244 112.1406 112.4250 112.7554 112.9979 113.2353 113.4565 113.6897 113.8333 114.0566 114.1829 114.3993 114.6892 114.9313 115.3606 115.4657 115.5582 115.9106 116.0008 116.2447 116.3196 116.4467 116.8771 116.9771 117.4474 118.0121 118.2536 118.6647 118.9391 119.0210 119.4856 119.5921 119.9704 120.2709 120.6525 120.8024 121.0908 121.4490 121.7433 122.0230 122.1265 122.4932 122.9708 123.4607 123.7521 123.8539 124.3530 124.6342 125.2367 126.3288 126.5534 126.6605 127.8640 128.1307 129.1211 129.3020 129.6306 129.8728 130.2585 131.1237 131.2928 131.4851 131.6392 131.8638 132.1401 132.2838 132.3120 132.9661 133.1479 133.7118 133.8981 134.2722 134.3999 134.7903 136.0467 136.3973 136.5961 137.7375 137.9772 138.0471 138.3170 139.3940 140.4805 140.5650 141.7141 142.0140 142.3483 142.6219 143.1147 144.2489 145.0718 145.1351 145.2922 145.4585 145.5465 145.9147 146.1276 146.2495 146.3151 146.9376 147.7332 147.9625 148.1972 148.2905 148.4757 148.9622 149.0680 149.2719 149.4501 150.0385 150.2236 150.6135 151.2806 151.7396 151.9645 152.5396 152.6287 152.9399 153.6581 153.9906 154.4087 154.9022 155.1682 155.5911 156.2326 156.4474 156.7733 157.4180 157.4845 157.8380 158.0344 158.2644 159.5471 159.9032 160.6872 161.0692 161.7485 162.0064 164.8620 167.0705 170.0785 171.9552 178.1820 178.6956 181.5163 185.2110 187.3690 188.6609 189.6375 190.4040 192.9290 195.8975 198.8458 200.9506 221.0378 221.4940 221.9058 222.3093 222.5280 222.7655 223.0078 223.8616 224.3195 224.9896 225.8689 227.0821 227.7710 228.5395 230.1155 246.9833 258.0845 262.7912 294.3039 294.4758 295.4533 295.6060 297.0788 298.1586 307.8987 311.4970 314.4516 541.8037 600.3800 620.4800 633.5731 635.2525 635.6903 638.1627 645.6856 646.0195 649.0691 649.7922 696.2260 706.5185 714.3051 906.6456 1200.6969 -0.0000000 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 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H 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