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:-2.3085,.3798,.2411;-.8239,-.1066,-.2017;-3.155,-.364,-.8845;-2.6552,-.4534,1.5448;-2.4967,1.8234,.3857;3.1651,.0539,1.332;3.7948,-.2559,-.8136;.3866,.2444,.3423;1.4488,-.2856,-.2751;2.8542,-.1315,.1681;.3782,1.1669,1.5104;5.1938,-.3242,-.4655;3.4993,-.3067,-2.2244;-3.2514,.2047,-2.1866;-2.5483,-1.8693,1.6233;1.2493,-.9151,-1.1336;-.0875,2.1166,1.2473;-.1972,.7448,2.3369;1.3863,1.341,1.8659;5.735,.5515,-.8334;5.3069,-.3693,.6123;5.6527,-1.2138,-.9045;3.4328,-1.3305,-2.6068;2.5736,.2132,-2.459;4.2944,.1984,-2.7747;-4.0477,-.322,-2.7068;-2.3196,.0746,-2.7398;-3.4963,1.2663,-2.1416;-2.7698,-2.1419,2.652;-1.5429,-2.2143,1.3772;-3.2664,-2.3567,.9639; 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 1232.8329103432 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 5.367e-05 Time for diagonalization 0.194 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.105 sec Total time needed 0.303 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:-2.3085,.3798,.2411;-.8239,-.1067,-.2017;-3.155,-.364,-.8845;-2.6552,-.4534,1.5448;-2.4967,1.8234,.3857;3.1651,.0539,1.332;3.7948,-.2559,-.8136;.3866,.2444,.3423;1.4488,-.2856,-.2751;2.8542,-.1315,.1681;.3782,1.1669,1.5104;5.1938,-.3242,-.4655;3.4993,-.3067,-2.2244;-3.2514,.2047,-2.1866;-2.5483,-1.8693,1.6233;1.2493,-.9151,-1.1336;-.0875,2.1166,1.2473;-.1972,.7448,2.3369;1.3863,1.341,1.8659;5.735,.5515,-.8334;5.3069,-.3693,.6123;5.6527,-1.2138,-.9045;3.4328,-1.3305,-2.6068;2.5736,.2133,-2.459;4.2944,.1984,-2.7747;-4.0477,-.322,-2.7068;-2.3196,.0746,-2.7398;-3.4963,1.2663,-2.1416;-2.7698,-2.1419,2.652;-1.5429,-2.2143,1.3772;-3.2664,-2.3567,.9639; 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 4 221.0630609999999 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:-2.3085,.3798,.2411;-.8239,-.1066,-.2017;-3.155,-.364,-.8845;-2.6552,-.4534,1.5448;-2.4967,1.8234,.3857;3.1651,.0539,1.332;3.7948,-.2559,-.8136;.3866,.2444,.3423;1.4488,-.2856,-.2751;2.8542,-.1315,.1681;.3782,1.1669,1.5104;5.1938,-.3242,-.4655;3.4993,-.3067,-2.2244;-3.2514,.2047,-2.1866;-2.5483,-1.8693,1.6233;1.2493,-.9151,-1.1336;-.0875,2.1166,1.2473;-.1972,.7448,2.3369;1.3863,1.341,1.8659;5.735,.5515,-.8334;5.3069,-.3693,.6123;5.6527,-1.2138,-.9045;3.4328,-1.3305,-2.6068;2.5736,.2132,-2.459;4.2944,.1984,-2.7747;-4.0477,-.322,-2.7068;-2.3196,.0746,-2.7398;-3.4963,1.2663,-2.1416;-2.7698,-2.1419,2.652;-1.5429,-2.2143,1.3772;-3.2664,-2.3567,.9639; -1086.91116256 1232.83291034 -2319.74407290 -3940.16716823 1620.42309533 -2169.84682036 1082.93565780 2.00367104 63.000052881755 63.000052881755 126.000105763511 -86.059323907417 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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49.2768 49.6474 49.7893 50.2537 50.5756 50.8323 51.6545 51.9410 52.2694 52.8448 52.8661 53.1714 53.4636 53.7013 54.5077 54.6589 55.1367 55.4304 55.7879 56.0146 56.4972 57.0246 57.3806 57.8803 58.4901 58.7470 59.6490 60.0114 60.0493 60.5063 60.9400 61.1450 61.6740 61.9876 62.3334 62.4338 62.8146 63.2360 63.4061 63.5633 64.5797 64.9806 65.0528 65.4447 65.5931 65.6792 66.4009 67.0498 67.4907 67.6146 68.7554 69.3887 69.6224 69.9975 70.3795 70.7964 71.0351 71.5240 71.6368 71.8394 72.0330 72.2150 72.5901 72.8907 73.3241 73.9236 74.1353 74.3676 74.4102 75.4005 75.5789 75.9815 76.5436 76.8147 77.3051 77.5012 77.6249 77.8199 78.1054 78.1965 78.2875 78.3525 78.6757 78.8996 79.1653 79.5854 79.7112 79.8904 80.1611 80.3723 80.7042 80.7838 80.9339 81.2260 81.3012 81.5986 81.8863 82.0904 82.2170 82.3438 82.5659 82.6946 82.9062 83.1007 83.3598 83.5779 83.8408 84.0271 84.2089 84.4098 84.7340 84.8133 85.1866 85.4016 85.4948 85.7769 86.0483 86.4238 86.5574 86.7271 87.0075 87.2533 87.7562 87.9474 88.2286 88.3291 88.5276 89.0149 89.5463 89.7611 89.9027 90.2625 90.2721 90.5210 90.6837 91.2310 91.3028 91.8544 92.3954 92.7623 92.8268 93.0791 93.3509 93.5415 93.5934 93.8984 94.1100 94.6898 95.1361 95.5703 95.6645 95.9126 96.0159 96.3629 96.6812 96.7923 96.9186 97.3532 97.4013 97.5183 97.8369 97.8756 98.1090 98.5134 98.7010 98.9583 99.1379 99.7483 99.8350 100.0420 100.2827 100.4298 100.5441 100.6582 101.0661 101.3517 101.6208 101.7303 101.8703 102.2502 102.3445 102.8722 103.0130 103.5845 104.3150 104.6746 104.8661 105.5612 105.7074 105.8136 105.9952 106.5954 106.6395 106.7989 106.9510 107.2631 107.6156 107.7466 107.9408 108.4355 108.6364 109.0262 109.4909 110.0384 110.5092 111.0201 111.2712 111.3581 111.6980 112.0346 112.1025 112.3236 112.5176 112.8145 112.9102 113.1890 113.9597 114.0901 114.3320 114.6759 114.7602 114.9365 115.1644 115.8509 116.0557 116.1852 116.3095 116.3402 116.7366 116.9521 117.1498 117.4917 117.7237 117.8775 118.1136 118.1492 118.4019 118.7746 119.2126 119.7405 120.1661 120.4932 121.3087 122.2626 122.3258 122.6248 124.0732 124.2711 124.3995 124.7261 125.3861 125.5472 125.7385 125.8908 126.2419 126.7050 127.2781 127.4627 127.8826 128.6862 129.9217 131.0171 131.1046 131.5604 132.5088 132.5229 132.7550 133.0740 133.3139 133.9505 135.4560 135.7976 136.2864 136.6643 136.8110 136.9050 137.4463 137.5670 137.9473 138.0945 138.3442 138.6025 138.7222 139.4921 139.6912 139.8437 140.3598 140.7629 141.0474 141.4081 141.6434 141.8731 142.0422 142.7708 142.8729 143.2307 143.5384 143.7272 143.9910 144.2568 144.3559 144.4854 144.6484 144.8824 145.1284 145.7038 145.9705 146.0664 146.1150 146.2141 146.6459 146.7079 146.9735 147.3871 147.5196 147.6501 148.0777 148.5092 148.8905 149.0408 149.1160 149.5298 149.6874 149.9556 150.4238 150.7589 151.1189 151.1730 151.5976 151.6199 151.7891 152.2681 152.4482 152.6833 153.0044 153.2458 153.3817 154.2822 154.7217 154.8647 155.0514 155.1641 155.8045 156.1248 156.2418 156.3802 156.6827 156.8482 157.5478 158.1757 158.9702 159.5833 160.9844 161.6813 162.1019 163.3208 163.6352 164.2500 165.1378 166.3368 167.4575 168.3534 169.1103 169.6126 170.2934 170.7862 171.9301 175.9792 176.2680 177.1175 178.6877 179.0054 179.7826 180.0809 181.2953 182.1262 182.9540 183.1339 184.2866 185.1426 186.5101 187.3308 189.3834 189.8413 190.9752 191.1264 191.9086 192.0677 192.4015 193.1088 196.6642 197.2905 198.4518 198.7228 200.4651 200.8952 202.8040 203.9262 230.1164 232.5580 239.0973 470.6464 620.7841 639.0093 641.6620 642.2055 642.4241 646.6159 647.4265 649.1257 901.4850 1194.3788 1199.3229 1200.9490 1202.2202 1207.1215 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 0.862327 -0.299417 -0.332954 -0.319265 -0.501563 -0.439141 -0.134740 0.175414 -0.259821 0.334113 -0.223390 -0.170509 -0.200801 -0.126609 -0.121353 0.113968 0.119177 0.093330 0.118855 0.092089 0.116806 0.095750 0.110745 0.111179 0.093859 0.114318 0.109344 0.121890 0.120472 0.108593 0.117336 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 14.1377 8.2994 8.3330 8.3193 8.5016 8.4391 7.1347 5.8246 6.2598 5.6659 6.2234 6.1705 6.2008 6.1266 6.1214 0.8860 0.8808 0.9067 0.8811 0.9079 0.8832 0.9043 0.8893 0.8888 0.9061 0.8857 0.8907 0.8781 0.8795 0.8914 0.8827 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 0.8623 -0.2994 -0.3330 -0.3193 -0.5016 -0.4391 -0.1347 0.1754 -0.2598 0.3341 -0.2234 -0.1705 -0.2008 -0.1266 -0.1214 0.1140 0.1192 0.0933 0.1189 0.0921 0.1168 0.0957 0.1107 0.1112 0.0939 0.1143 0.1093 0.1219 0.1205 0.1086 0.1173 5.6435 2.1062 2.1055 2.1124 2.1261 2.0640 3.1239 3.8622 3.7586 4.1922 3.9048 3.8884 3.9175 3.8721 3.8668 1.0211 1.0128 1.0108 1.0348 0.9915 1.0306 0.9888 0.9828 0.9928 0.9958 0.9902 0.9895 0.9948 0.9897 0.9885 0.9936 5.6435 2.1062 2.1055 2.1124 2.1261 2.0640 3.1239 3.8622 3.7586 4.1922 3.9048 3.8884 3.9175 3.8721 3.8668 1.0211 1.0128 1.0108 1.0348 0.9915 1.0306 0.9888 0.9828 0.9928 0.9958 0.9902 0.9895 0.9948 0.9897 0.9885 0.9936 -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 1.0550 1.1866 1.2030 2.0564 1.0173 0.8980 0.8848 1.8998 1.2601 0.9196 0.9371 1.7611 0.9787 1.0057 0.9725 0.9727 0.9622 0.9777 0.9840 0.9789 0.9827 0.9818 0.9821 0.9812 0.9804 0.9803 0.9750 0.9805 0.9746 0.9792 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 -0.012195366 -1086.923357926848 13.53261 -13.44185 0.09076 -4.61854 3.30810 -1.31044 -7.31251 5.68533 -1.62719 2.09123 5.31547