Orca 4.2.1 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 O C O C H H H C H H C H H H 1 2 1 2 3 3 3 2 3 3 2 3 3 3 80.0416 AuxInfo=1/0/N:11,4,8,2,3,1/CRV:4.3,5.1/rA:14OC3O1CHHHCHHCHHH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97M-V Correlation WB97M-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.150000 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 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 382 RIJ-COSX (HFX calculated with COS-X)) on IntName E014 HFTyp RHF Charge 0 Mult 1 NEL 48 Dim 298 ENuc 244.1192642629 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.805e-04 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.048 sec 0 1 RKS wB97M-V def2-TZVPP def2-TZVPP/C def2/J RIJCOSX TightSCF GRID6 CPCM NBO pal nprocs 16 cpcm SMD true SMDsolvent "THF" 80.0416 AuxInfo=1/0/N:11,4,8,2,3,1/CRV:4.3,5.1/rA:14OC3O1CHHHCHHCHHH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;; Epsilon 7.4257 Refrac 1.3300 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O C H 2.2940 1.8500 1.2000 Solvent: THF Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 455 GEPOL Volume 888.4175 GEPOL Surface-area 510.8382 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -307.71515404 244.11926426 -551.83441830 -901.55711903 349.72270073 -0.00706379 -614.46806420 306.75291016 2.00313687 23.999999839313 23.999999839313 47.999999678626 -28.047763323830 -1.521505271975 -29.381411371098 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -527.1383 -525.6338 -285.0211 -282.8386 -281.4618 -281.1749 -33.5806 -31.1408 -24.6453 -23.2331 -20.3470 -18.4719 -16.5092 -16.4216 -15.8310 -14.8506 -13.9492 -13.5815 -13.1811 -13.0597 -12.2602 -12.2000 -10.9273 -10.3817 2.7176 2.8000 3.3856 4.1638 4.5507 4.8596 5.0994 5.5159 5.5254 5.5842 5.9498 6.4037 7.1312 7.6915 7.7726 8.0123 8.3345 9.0707 9.1041 10.2018 10.6885 10.7880 11.7770 12.2221 12.6515 12.8621 13.2825 13.3153 13.4162 13.9343 14.1464 14.1623 14.4429 14.8500 15.1851 15.9996 16.0540 16.4746 17.4659 17.6794 17.7566 18.6557 19.1052 19.8496 21.6277 21.7166 22.3475 22.9440 23.7580 24.2802 24.5731 25.3002 25.4037 26.2999 26.5327 26.7751 27.7188 27.7936 28.3952 28.8292 29.4614 29.5742 29.9867 30.3066 31.2330 31.4279 32.6897 32.7620 33.6969 34.2747 34.3081 35.1013 35.8799 36.5057 36.8612 37.7040 38.7122 39.4050 39.4788 40.3164 40.3493 40.6764 40.7208 40.8927 41.4857 41.7778 42.3960 42.6069 43.1029 44.1021 44.1095 44.8521 45.3045 46.1615 46.7441 46.8927 49.4366 51.7863 52.2187 54.8215 55.1462 55.7730 57.0075 57.5199 57.9758 58.3664 59.3700 60.8958 61.8163 62.1681 64.4515 64.9611 66.2051 66.8596 68.8485 69.1201 69.7264 70.3005 70.5067 70.9519 71.4820 71.7644 73.6558 74.5188 74.8168 75.7105 75.9671 77.1541 77.7584 78.3469 78.8324 79.0499 79.7304 80.1625 81.1323 81.2579 81.5736 82.5886 82.8393 83.3405 83.4101 83.9509 84.4326 84.9253 85.4918 86.0515 86.4892 87.0103 87.4082 88.2843 88.6103 88.7492 90.1784 90.7314 91.6843 91.9377 92.2439 92.5383 92.7623 93.4593 94.7288 95.2385 96.1897 96.2245 96.7005 96.7419 96.9657 97.4841 98.6709 99.1955 100.2221 100.5023 101.2366 101.5945 102.6638 104.4019 104.5691 104.6923 105.7451 105.8351 106.1612 106.4478 107.6465 107.8246 108.9429 109.4648 109.7756 109.8735 109.8929 111.1977 112.2439 112.4927 112.8909 113.0756 113.1429 113.7233 114.4935 115.5351 116.9841 117.6698 117.7521 118.6792 119.6735 119.9150 120.5476 120.6021 121.6497 123.3100 124.6701 125.2175 125.4650 127.2961 127.9816 128.4049 129.5049 130.6967 131.5023 131.7523 133.0770 133.5558 135.0976 135.6734 137.6758 138.6043 140.0395 141.5236 141.5641 142.3446 143.3995 143.5375 144.2163 144.8433 145.3996 145.5986 145.6918 146.0260 146.4035 147.2554 148.6876 149.2363 150.6446 150.9858 151.8615 153.3940 153.7894 153.9458 154.0824 154.7205 155.4382 157.0073 161.9032 165.8169 167.8493 170.2565 172.7787 173.5006 176.6998 177.8562 181.1982 185.3599 186.8745 188.2186 190.5604 192.2649 195.4672 197.2383 203.5690 206.0543 638.8591 644.7251 650.1286 650.7122 1206.1008 1216.7037 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 O C O C H H H C H H C H H H -0.264715 0.355787 -0.389374 -0.306196 0.133080 0.133218 0.114162 -0.021649 0.115715 0.115671 -0.306076 0.107965 0.105867 0.106546 0 1 2 3 4 5 6 7 8 9 10 11 12 13 O C O C H H H C H H C H H H 0.280921 -0.449185 0.075445 0.013743 0.034037 0.034227 0.027433 -0.099405 0.017692 0.017674 -0.009923 0.023358 0.016954 0.017029 0 1 2 3 4 5 6 7 8 9 10 11 12 13 O C O C H H H C H H C H H H 8.2647 5.6442 8.3894 6.3062 0.8669 0.8668 0.8858 6.0216 0.8843 0.8843 6.3061 0.8920 0.8941 0.8935 8.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 -0.2647 0.3558 -0.3894 -0.3062 0.1331 0.1332 0.1142 -0.0216 0.1157 0.1157 -0.3061 0.1080 0.1059 0.1065 2.0526 4.1730 2.1132 3.8304 0.9891 0.9888 1.0038 3.8032 0.9820 0.9821 3.8985 0.9929 0.9902 0.9900 2.0526 4.1730 2.1132 3.8304 0.9891 0.9888 1.0038 3.8032 0.9820 0.9821 3.8985 0.9929 0.9902 0.9900 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1729 0.8670 2.0260 0.9534 0.9586 0.9580 0.9896 0.9762 0.9762 0.9541 0.9807 0.9807 0.9804 0 1 0 7 1 2 1 3 3 4 3 5 3 6 7 8 7 9 7 10 10 11 10 12 10 13 -307.715154039103 -4.02904 3.57655 -0.45249 -3.13500 2.27311 -0.86189 0.00359 -0.00253 0.00106 0.97345 2.47432