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:-2.1697,.4077,.3662;-.7545,.9114,.9256;-1.9402,-.1505,-1.1043;-2.39,-.9238,1.1983;-3.1708,1.4835,.4988;2.5823,-1.656,.0419;3.4211,.1565,-1.0175;.4228,.171,.9014;1.1707,.2368,-.198;2.4469,-.4986,-.3624;.7073,-.5264,2.1834;4.6498,-.5177,-1.3807;3.3731,1.5734,-1.3229;-1.985,.73,-2.2367;-3.532,-1.7595,.948;.8296,.8462,-1.0271;.4145,.1032,3.0234;.1397,-1.4557,2.2576;1.7601,-.7694,2.2884;5.4494,-.3084,-.6667;4.5071,-1.5926,-1.4356;4.9729,-.1696,-2.3614;3.0865,1.7568,-2.3602;2.6844,2.1017,-.6698;4.3606,2.0052,-1.1628;-1.7599,.1233,-3.1095;-1.2416,1.5229,-2.1551;-2.9755,1.1681,-2.3512;-3.4225,-2.2898,.003;-4.4543,-1.1793,.9379;-3.5756,-2.48,1.7597; 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 1250.2599279458 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 5.872e-05 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.334 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:-2.1697,.4077,.3662;-.7545,.9114,.9256;-1.9402,-.1505,-1.1043;-2.39,-.9238,1.1983;-3.1708,1.4835,.4988;2.5823,-1.656,.0419;3.4211,.1565,-1.0175;.4228,.171,.9014;1.1707,.2368,-.198;2.4469,-.4986,-.3624;.7073,-.5264,2.1834;4.6498,-.5177,-1.3807;3.3731,1.5734,-1.3229;-1.985,.73,-2.2367;-3.532,-1.7595,.948;.8296,.8462,-1.0271;.4145,.1032,3.0234;.1397,-1.4557,2.2576;1.7601,-.7694,2.2884;5.4494,-.3084,-.6667;4.5071,-1.5926,-1.4356;4.9729,-.1696,-2.3614;3.0865,1.7568,-2.3602;2.6844,2.1017,-.6698;4.3606,2.0052,-1.1628;-1.7599,.1233,-3.1095;-1.2416,1.5229,-2.1551;-2.9755,1.1681,-2.3512;-3.4225,-2.2898,.003;-4.4543,-1.1793,.9379;-3.5756,-2.48,1.7597; 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:-2.1697,.4077,.3662;-.7545,.9114,.9256;-1.9402,-.1505,-1.1043;-2.39,-.9238,1.1983;-3.1708,1.4835,.4988;2.5823,-1.656,.0419;3.4211,.1565,-1.0175;.4228,.171,.9014;1.1707,.2368,-.198;2.4469,-.4986,-.3624;.7073,-.5264,2.1834;4.6498,-.5177,-1.3807;3.3731,1.5734,-1.3229;-1.985,.73,-2.2367;-3.532,-1.7595,.948;.8296,.8462,-1.0271;.4145,.1032,3.0234;.1397,-1.4557,2.2576;1.7601,-.7694,2.2884;5.4494,-.3084,-.6667;4.5071,-1.5926,-1.4356;4.9729,-.1696,-2.3614;3.0865,1.7568,-2.3602;2.6844,2.1017,-.6698;4.3606,2.0052,-1.1628;-1.7599,.1233,-3.1095;-1.2416,1.5229,-2.1551;-2.9755,1.1681,-2.3512;-3.4225,-2.2898,.003;-4.4543,-1.1793,.9379;-3.5756,-2.48,1.7597; 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 1943 GEPOL Volume 1519.7951 GEPOL Surface-area 950.4993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.92982281 1250.25992795 -2337.18975076 -3975.76992358 1638.58017283 -0.04847284 -2169.80462599 1082.87480318 2.00374468 62.999974578229 62.999974578229 125.999949156459 -86.053844787583 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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43.7667 43.9925 44.0480 44.3420 44.4630 44.6840 45.2875 45.4519 45.5444 45.8861 46.2270 46.7604 47.0489 47.5096 47.6661 48.1579 48.2897 48.5320 48.8516 49.3692 49.5860 49.7099 50.2115 50.3495 50.5714 50.9645 51.8671 52.1472 52.6538 53.1574 53.3438 53.5818 53.8685 54.4051 54.5631 54.8850 55.3373 55.5925 55.8800 56.4679 56.8339 57.3824 57.8751 58.4601 58.9075 59.0637 59.4438 60.5411 60.9322 61.0505 61.1848 61.5641 61.8004 61.9215 62.3978 62.7427 63.2324 63.6287 63.6887 64.3787 64.8975 65.2995 65.5063 65.7160 65.9073 66.3301 66.8900 67.2993 67.4235 67.9913 68.7735 69.3470 69.4932 70.0412 70.5286 70.6637 71.3925 71.8881 72.0748 72.3771 72.4625 72.7476 73.1330 73.2367 73.3055 73.5193 73.9562 74.2643 74.8181 75.1617 75.3934 76.2208 76.5108 76.8417 77.4344 77.8981 77.9898 78.1538 78.3639 78.6142 78.7241 78.7673 79.1194 79.3756 79.4968 79.7623 80.0842 80.5952 80.6307 80.8135 80.8675 81.1545 81.4762 81.6142 81.6780 81.9820 82.1551 82.3234 82.5082 82.5261 82.7319 82.9194 83.1656 83.4668 83.5850 83.7589 83.9582 84.4430 84.4633 84.6435 85.1640 85.3213 85.6123 85.7055 85.9413 86.2765 86.4186 86.6332 86.9719 87.2522 87.5578 87.7442 87.9017 88.2641 88.3888 88.6095 88.9223 89.0783 89.3113 89.7766 89.9355 90.2316 90.5202 90.9162 91.4320 91.5776 91.8915 92.2792 92.5956 92.9897 93.2482 93.5050 93.5433 93.9705 94.2884 94.5030 94.6999 95.1068 95.4975 95.9095 96.0378 96.3603 96.4675 96.7356 96.8949 97.0911 97.1950 97.4915 97.5180 97.7637 97.9073 98.3697 98.5566 98.9419 99.1143 99.1462 99.3216 99.9919 100.4683 100.5350 100.7677 100.9446 101.1141 101.1560 101.3645 101.5184 101.7840 101.9793 102.0482 102.9383 103.0397 103.2257 103.7122 104.2253 104.4576 104.7581 105.9427 106.1224 106.4307 106.5011 106.6848 106.8959 107.2295 107.6551 107.9293 108.0092 108.2254 108.5216 108.7904 108.9759 109.3603 109.9819 110.2131 110.3762 110.9838 111.1436 111.6823 112.1657 112.2488 112.5100 112.7115 112.7907 113.0271 113.2524 113.3114 114.0131 114.2917 114.5359 114.6710 114.7696 115.2526 115.4105 115.9274 116.0765 116.5400 116.6276 116.7474 116.8517 117.2505 117.5560 117.6640 117.7911 118.0398 118.3081 118.5498 118.7007 118.9717 119.6531 119.7388 120.3065 120.8995 121.1598 122.1357 122.7158 122.8678 124.1590 124.2761 124.8078 125.2392 125.6049 125.8557 126.0964 126.3619 126.4474 126.7009 127.1286 127.4289 127.7668 128.5053 129.6627 130.6059 130.9927 131.5226 132.1853 132.3254 132.5302 132.9491 133.3431 134.8210 135.7948 136.2785 136.6452 136.8324 136.8544 137.1709 137.3848 137.6318 138.0992 138.4011 139.1080 139.2667 139.6042 139.7523 140.0569 140.1955 140.5372 140.9243 141.2503 141.5086 141.6888 141.8741 141.9209 142.3929 142.4800 142.9510 143.2039 143.5239 143.6558 143.7959 144.1608 144.2071 144.6077 144.8715 145.2912 145.5130 145.9435 146.0832 146.3145 146.4655 146.6589 147.0388 147.2418 147.5531 147.5837 147.7944 147.9919 148.1885 148.5710 148.9012 149.4045 149.5124 149.5810 149.8960 150.4116 150.5671 150.7319 150.8319 151.3208 151.6242 152.0730 152.3242 152.5191 152.6410 152.7929 153.3786 153.5256 153.8998 154.6454 154.9167 155.0410 155.2268 155.6536 155.7895 155.8617 156.1294 156.8720 157.2946 157.5527 157.6963 158.3512 159.1691 160.4774 161.5058 162.3137 162.7931 163.4501 164.0987 164.7306 164.9753 167.7422 168.0416 168.5037 169.3859 169.5213 171.1188 172.1873 174.1254 175.4572 176.2995 176.9334 177.9034 178.2426 179.5640 180.9276 181.8190 182.1767 182.5926 184.2497 186.2001 186.3033 186.6184 188.9390 189.2811 189.9111 190.6111 190.8885 191.4420 192.1254 193.8426 195.5355 196.0324 197.1830 197.5885 200.1141 200.3522 201.7987 204.2648 231.4198 232.2645 238.7707 468.7632 620.7361 638.4034 641.4492 642.1732 643.0021 646.7525 647.1204 648.1211 901.4025 1193.3541 1198.5694 1201.0811 1201.4528 1205.5761 -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 0.941923 -0.352106 -0.348825 -0.337856 -0.643876 -0.587400 -0.109515 0.260021 -0.307779 0.380806 -0.242349 -0.174834 -0.184307 -0.116343 -0.111242 0.168169 0.112379 0.110118 0.100056 0.117444 0.099770 0.113907 0.119974 0.122582 0.114053 0.132173 0.124279 0.128139 0.123377 0.120523 0.126739 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 14.0581 8.3521 8.3488 8.3379 8.6439 8.5874 7.1095 5.7400 6.3078 5.6192 6.2423 6.1748 6.1843 6.1163 6.1112 0.8318 0.8876 0.8899 0.8999 0.8826 0.9002 0.8861 0.8800 0.8774 0.8859 0.8678 0.8757 0.8719 0.8766 0.8795 0.8733 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 0.9419 -0.3521 -0.3488 -0.3379 -0.6439 -0.5874 -0.1095 0.2600 -0.3078 0.3808 -0.2423 -0.1748 -0.1843 -0.1163 -0.1112 0.1682 0.1124 0.1101 0.1001 0.1174 0.0998 0.1139 0.1200 0.1226 0.1141 0.1322 0.1243 0.1281 0.1234 0.1205 0.1267 5.5944 2.1202 2.0573 2.1007 1.9654 1.9049 3.1731 3.6941 3.9387 4.1286 3.9642 3.8907 3.8962 3.8210 3.8368 0.9814 1.0053 1.0048 1.0157 0.9866 1.0177 0.9908 0.9856 0.9891 0.9912 0.9889 0.9841 0.9987 0.9916 0.9924 0.9894 5.5944 2.1202 2.0573 2.1007 1.9654 1.9049 3.1731 3.6941 3.9387 4.1286 3.9642 3.8907 3.8962 3.8210 3.8368 0.9814 1.0053 1.0048 1.0157 0.9866 1.0177 0.9908 0.9856 0.9891 0.9912 0.9889 0.9841 0.9987 0.9916 0.9924 0.9894 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 1.1586 1.1684 1.2110 1.9307 0.8601 0.8517 0.8639 1.7552 1.3467 0.9079 0.9160 1.8270 0.9750 1.0001 0.9663 0.9794 0.9689 0.9917 0.9790 0.9818 0.9786 0.9810 0.9760 0.9789 0.9752 0.9735 0.9812 0.9805 0.9736 0.9763 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 -0.012876121 -1086.942698930757 12.70489 -11.62294 1.08194 -1.05151 1.50250 0.45099 -6.74542 4.97974 -1.76568 2.11935 5.38695