Orca 5.0.4 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 25 26 27 28 29 30 P O O O O O N 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1913,.5934,-.2402;-.9057,.2631,-1.1586;-2.8044,-.8072,.1892;-1.6464,1.1723,1.1234;-3.0728,1.5161,-.978;2.3464,-1.206,1.1866;3.5869,.3696,.1453;.2136,-.4058,-.677;1.211,.3371,-.2029;2.4247,-.2448,.4166;.1435,-1.883,-.8318;4.8035,-.026,.8244;3.7478,1.368,-.8931;-3.5322,-1.6037,-.758;-1.3038,.4054,2.2893;1.1154,1.4169,-.2172;-.4707,-2.3338,-.0496;-.3132,-2.1314,-1.79;1.1257,-2.344,-.7934;4.5884,-.46,1.7961;5.3737,-.7496,.2381;5.4281,.8528,.9779;2.9274,1.3415,-1.6044;3.821,2.3748,-.4778;4.6624,1.1623,-1.4489;-2.8997,-1.8998,-1.5947;-4.4022,-1.0646,-1.131;-3.8621,-2.493,-.2292;-2.1953,-.0257,2.7405;-.852,1.1025,2.9893;-.5851,-.3814,2.0642; 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 126 Dim 700 ENuc 1261.5846263722 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 5.073e-05 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.330 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1913,.5934,-.2402;-.9057,.2631,-1.1586;-2.8044,-.8072,.1892;-1.6464,1.1723,1.1234;-3.0728,1.5161,-.978;2.3464,-1.206,1.1866;3.5869,.3696,.1453;.2136,-.4058,-.677;1.211,.3371,-.2029;2.4247,-.2448,.4166;.1435,-1.883,-.8318;4.8035,-.026,.8244;3.7478,1.368,-.8931;-3.5322,-1.6037,-.758;-1.3038,.4054,2.2893;1.1154,1.4169,-.2172;-.4707,-2.3338,-.0496;-.3132,-2.1314,-1.79;1.1257,-2.344,-.7934;4.5884,-.46,1.7961;5.3737,-.7496,.2381;5.4281,.8528,.9779;2.9274,1.3415,-1.6044;3.821,2.3748,-.4778;4.6624,1.1623,-1.4489;-2.8997,-1.8998,-1.5947;-4.4022,-1.0646,-1.131;-3.8621,-2.493,-.2292;-2.1953,-.0257,2.7405;-.852,1.1025,2.9893;-.5851,-.3814,2.0642; 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 cpcm smd true smdsolvent "WATER" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1913,.5934,-.2402;-.9057,.2631,-1.1586;-2.8044,-.8072,.1892;-1.6464,1.1723,1.1234;-3.0728,1.5161,-.978;2.3464,-1.206,1.1866;3.5869,.3696,.1453;.2136,-.4058,-.677;1.211,.3371,-.2029;2.4247,-.2448,.4166;.1435,-1.883,-.8318;4.8035,-.026,.8244;3.7478,1.368,-.8931;-3.5322,-1.6037,-.758;-1.3038,.4054,2.2893;1.1154,1.4169,-.2172;-.4707,-2.3338,-.0496;-.3132,-2.1314,-1.79;1.1257,-2.344,-.7934;4.5884,-.46,1.7961;5.3737,-.7496,.2381;5.4281,.8528,.9779;2.9274,1.3415,-1.6044;3.821,2.3748,-.4778;4.6624,1.1623,-1.4489;-2.8997,-1.8998,-1.5947;-4.4022,-1.0646,-1.131;-3.8621,-2.493,-.2292;-2.1953,-.0257,2.7405;-.852,1.1025,2.9893;-.5851,-.3814,2.0642; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1930 GEPOL Volume 1508.7582 GEPOL Surface-area 936.9820 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.92831966 1261.58462637 -2348.51294603 -3998.13080325 1649.61785722 -0.04775742 -2169.80925181 1082.88093215 2.00373761 63.000035696784 63.000035696784 126.000071393568 -86.057396816893 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 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84.0652 84.2785 84.4382 84.5326 84.8647 85.2543 85.3511 85.7857 86.0690 86.2507 86.3560 86.5691 86.8190 87.0198 87.4641 87.5572 87.6306 88.1848 88.3690 88.5704 88.7514 88.8137 89.3692 89.4850 89.8631 90.0192 90.5103 90.7188 90.8930 91.5884 91.7904 92.0170 92.6358 92.9444 93.0413 93.4755 93.7841 93.9159 94.3817 94.5368 94.7464 95.1135 95.4040 95.7793 95.9349 96.2807 96.4472 96.7253 96.9114 97.0346 97.4076 97.5138 97.6655 97.7682 97.9534 98.0603 98.4623 98.5322 98.9336 99.2272 99.3535 99.4661 100.2404 100.3637 100.7138 100.9242 101.0452 101.2875 101.4166 101.6426 101.8791 101.9239 102.3899 102.7600 103.0559 103.1330 103.3832 103.9430 104.0812 104.8545 105.0064 106.0753 106.2581 106.4807 106.6905 107.0748 107.3027 107.6020 107.6335 107.8985 108.1553 108.4459 108.6890 108.9397 109.4141 109.5378 109.9789 110.1016 110.6125 110.8970 111.1358 112.0228 112.4888 112.6257 112.7992 112.9307 113.1132 113.5232 113.6047 113.8866 114.0887 114.5237 114.8002 114.9013 115.1737 115.4333 115.6929 116.0780 116.2299 116.4776 116.8744 117.0004 117.4581 117.5069 117.7233 118.0830 118.2174 118.2535 118.3933 118.7176 119.3588 119.6621 119.8081 120.3234 120.8036 121.0563 121.4080 122.3211 122.6268 123.2997 124.2175 124.7716 125.0332 125.3099 125.6670 126.0111 126.3141 126.4612 126.7846 126.8398 126.9866 127.4407 127.8360 128.9730 129.9546 130.7532 131.0336 131.6255 132.3424 132.4586 132.6771 132.9194 133.1785 134.7233 135.8095 136.2451 136.7482 136.9812 137.1232 137.2866 137.4209 137.9956 138.2136 138.6089 138.8040 139.3231 139.6202 139.7012 140.0500 140.2588 140.6221 140.7033 141.2204 141.4985 141.6162 141.7906 142.1023 142.4500 142.4840 143.0425 143.1394 143.4763 143.6679 143.8773 144.4424 144.5084 144.6784 144.9135 145.0201 145.5622 146.0320 146.3390 146.4265 146.7315 146.8820 147.1158 147.2357 147.4889 147.7913 148.1188 148.2633 148.6233 148.7258 148.9804 149.1584 149.3467 149.4305 149.9713 150.4086 150.7274 150.7481 150.8284 151.1358 151.5846 151.7878 152.3698 152.5005 152.7712 153.3045 153.3852 153.5461 154.2406 154.4950 154.6660 154.9966 155.3942 155.6775 155.7075 155.9054 156.7653 156.9087 157.5838 157.7311 157.8685 158.5580 159.2181 160.1187 161.2513 161.6011 163.1622 163.2504 164.2713 164.7841 165.0969 167.3698 168.1724 169.1265 169.4534 169.5392 171.1593 172.5493 174.2834 175.5253 176.3614 176.8157 178.3688 178.6398 179.4905 180.4042 181.8286 182.5233 183.2684 184.5317 184.9522 186.1462 186.6235 188.8190 189.3115 189.5362 190.5249 190.9195 191.7418 192.3347 194.4992 195.5294 195.8447 197.4982 197.7272 199.1142 200.6585 200.7894 204.6203 230.8965 232.8364 238.9958 468.5876 621.9927 638.7310 641.8981 642.7008 644.1201 646.8818 647.1152 648.1627 901.4642 1193.0326 1199.7595 1201.1643 1202.1864 1205.7983 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.928482 -0.344392 -0.332254 -0.348430 -0.650464 -0.592851 -0.110392 0.216013 -0.271134 0.399158 -0.265431 -0.175887 -0.178162 -0.119948 -0.103191 0.159024 0.116030 0.118851 0.107574 0.101042 0.117954 0.113404 0.121193 0.118523 0.112974 0.124636 0.127593 0.130276 0.129385 0.133207 0.117214 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0715 8.3444 8.3323 8.3484 8.6505 8.5929 7.1104 5.7840 6.2711 5.6008 6.2654 6.1759 6.1782 6.1199 6.1032 0.8410 0.8840 0.8811 0.8924 0.8990 0.8820 0.8866 0.8788 0.8815 0.8870 0.8754 0.8724 0.8697 0.8706 0.8668 0.8828 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9285 -0.3444 -0.3323 -0.3484 -0.6505 -0.5929 -0.1104 0.2160 -0.2711 0.3992 -0.2654 -0.1759 -0.1782 -0.1199 -0.1032 0.1590 0.1160 0.1189 0.1076 0.1010 0.1180 0.1134 0.1212 0.1185 0.1130 0.1246 0.1276 0.1303 0.1294 0.1332 0.1172 5.5909 2.0765 2.0614 2.0783 1.9738 1.8878 3.2156 3.7074 3.8810 4.0844 3.9820 3.8921 3.8976 3.8294 3.8089 1.0025 0.9947 1.0015 1.0178 1.0149 0.9868 0.9915 0.9914 0.9866 0.9897 0.9840 0.9985 0.9881 0.9951 0.9895 0.9956 5.5909 2.0765 2.0614 2.0783 1.9738 1.8878 3.2156 3.7074 3.8810 4.0844 3.9820 3.8921 3.8976 3.8294 3.8089 1.0025 0.9947 1.0015 1.0178 1.0149 0.9868 0.9915 0.9914 0.9866 0.9897 0.9840 0.9985 0.9881 0.9951 0.9895 0.9956 -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 1.1091 1.1717 1.2297 1.9540 0.8721 0.8558 0.8341 1.7176 1.3643 0.9078 0.9196 1.8286 0.9743 0.9815 0.9741 0.9634 0.9894 0.9893 0.9810 0.9794 0.9782 0.9754 0.9808 0.9785 0.9754 0.9793 0.9757 0.9790 0.9759 0.9712 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.014116469 -1086.942436127839 15.04397 -13.21245 1.83153 -6.29145 5.35867 -0.93278 1.36695 -1.44169 -0.07474 2.05673 5.22780