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:-1.8196,.4443,-.2517;-1.1139,-.9903,.0344;-3.339,-.0145,-.3751;-1.8167,1.2096,1.1398;-1.2346,1.2049,-1.3575;3.1703,-1.4601,.5566;3.2454,.7289,-.0058;.2466,-1.1926,-.0655;1.1093,-.286,.3905;2.5875,-.4199,.3119;.5452,-2.4846,-.7379;4.6866,.7613,.0427;2.6192,1.8875,-.5999;-3.8085,-.6172,-1.5763;-2.2469,.6124,2.3574;.7339,.6184,.8545;1.6098,-2.6865,-.7678;.0589,-3.3054,-.2078;.1492,-2.4757,-1.7553;5.062,-.0475,.6616;5.1264,.6636,-.9542;5.018,1.7116,.4654;1.5779,1.7042,-.8525;2.6703,2.7568,.0613;3.1315,2.1471,-1.5297;-3.3804,-1.6116,-1.7119;-3.5748,-.003,-2.4461;-4.8878,-.7079,-1.4838;-3.3034,.3466,2.3184;-2.0978,1.3536,3.1385;-1.661,-.2757,2.5985; 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 1260.4087571899 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 5.830e-05 Time for diagonalization 0.193 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.091 sec Total time needed 0.293 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:-1.8196,.4443,-.2517;-1.1139,-.9903,.0344;-3.339,-.0145,-.3751;-1.8167,1.2096,1.1398;-1.2346,1.2049,-1.3575;3.1703,-1.4601,.5566;3.2454,.7289,-.0058;.2466,-1.1926,-.0655;1.1093,-.286,.3905;2.5875,-.4199,.3119;.5452,-2.4846,-.7379;4.6866,.7613,.0427;2.6192,1.8875,-.5999;-3.8085,-.6172,-1.5763;-2.2469,.6124,2.3574;.7339,.6184,.8545;1.6098,-2.6865,-.7678;.0589,-3.3054,-.2078;.1492,-2.4757,-1.7553;5.062,-.0475,.6616;5.1264,.6636,-.9542;5.018,1.7116,.4654;1.5779,1.7042,-.8525;2.6703,2.7568,.0613;3.1315,2.1471,-1.5297;-3.3804,-1.6116,-1.7119;-3.5748,-.003,-2.4461;-4.8878,-.7079,-1.4838;-3.3034,.3466,2.3184;-2.0978,1.3536,3.1385;-1.661,-.2757,2.5985; 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:-1.8196,.4443,-.2517;-1.1139,-.9903,.0344;-3.339,-.0145,-.3751;-1.8167,1.2096,1.1398;-1.2346,1.2049,-1.3575;3.1703,-1.4601,.5566;3.2454,.7289,-.0058;.2466,-1.1926,-.0655;1.1093,-.286,.3905;2.5875,-.4199,.3119;.5452,-2.4846,-.7379;4.6866,.7613,.0427;2.6192,1.8875,-.5999;-3.8085,-.6172,-1.5763;-2.2469,.6124,2.3574;.7339,.6184,.8545;1.6098,-2.6865,-.7678;.0589,-3.3054,-.2078;.1492,-2.4757,-1.7553;5.062,-.0475,.6616;5.1264,.6636,-.9542;5.018,1.7116,.4654;1.5779,1.7042,-.8525;2.6703,2.7568,.0613;3.1315,2.1471,-1.5297;-3.3804,-1.6116,-1.7119;-3.5748,-.003,-2.4461;-4.8878,-.7079,-1.4838;-3.3034,.3466,2.3184;-2.0978,1.3536,3.1385;-1.661,-.2757,2.5985; -1086.91298347 1260.40875719 -2347.32174066 -3995.39623618 1648.07449552 -2169.85549592 1082.94251245 2.00366637 63.000009588912 63.000009588912 126.000019177825 -86.057263460489 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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49.0622 49.6315 49.7440 50.0229 50.5746 51.0888 51.5064 51.7459 52.1878 52.8440 53.1284 53.2819 53.6677 54.0847 54.3588 54.4495 55.0303 55.3106 55.8349 56.0421 56.8062 57.2089 57.3926 58.0288 58.5544 59.1139 59.2150 59.8913 60.1903 60.3241 60.7879 61.3186 61.6221 61.7795 62.0490 62.8718 62.9694 63.1131 63.5810 64.1297 64.4659 64.8680 65.3981 65.4184 65.6999 66.1132 66.2362 67.1124 67.2474 67.6447 68.2735 68.9344 69.4574 70.0371 70.1912 70.9167 71.2135 71.3656 71.5108 71.6763 71.7948 72.3930 72.5375 73.0874 73.2414 73.7252 74.1330 74.3302 74.8899 75.1984 75.4159 75.9412 76.6301 76.8088 77.1057 77.3565 77.7185 78.0415 78.1716 78.3446 78.4157 78.8079 78.9035 79.0353 79.1583 79.3566 79.5954 79.8890 80.3791 80.4941 80.6914 80.8644 81.0973 81.2503 81.3105 81.3947 81.6529 82.3469 82.4030 82.5520 82.6685 82.8285 83.0029 83.1329 83.4409 83.5188 83.7451 83.9481 84.3025 84.5437 84.7116 84.8716 85.3172 85.4280 85.5816 85.9148 86.0273 86.2000 86.4469 86.9255 87.1106 87.3154 87.6716 87.8187 88.0371 88.5098 88.6076 89.1069 89.3269 89.7713 89.9244 90.1539 90.3079 90.5076 91.2289 91.3306 91.9327 92.4060 92.6841 92.9386 92.9940 93.3013 93.4153 93.7322 93.8439 94.3708 94.4609 94.7330 95.1114 95.4056 95.5159 95.8329 95.8520 96.2669 96.6619 96.7793 97.0178 97.0900 97.4271 97.4551 97.8061 98.0124 98.1602 98.8015 98.8626 99.1546 99.2388 99.6191 99.9014 100.2628 100.5260 100.6919 100.7451 100.9642 101.0936 101.2680 101.7367 101.8291 102.1428 102.3340 102.4356 102.4974 103.0724 103.6636 104.2596 104.7767 104.8945 105.4483 105.6644 105.8801 106.2516 106.6111 106.6975 106.8982 107.1108 107.4106 107.5639 108.0087 108.1445 108.6552 109.1807 109.2985 109.5569 109.8594 110.1984 110.8453 111.0695 111.7972 111.9745 112.0043 112.2442 112.5205 112.6520 112.9826 113.3712 113.4943 114.0194 114.1391 114.4125 114.5143 114.9636 115.0535 115.1612 115.5401 115.8329 116.1856 116.2837 116.4150 116.7436 116.9227 117.0394 117.1658 117.5668 117.9552 118.0998 118.1390 118.3441 118.7233 119.1163 119.6879 120.0339 120.6498 121.0161 121.5523 122.8157 123.2868 123.9607 124.2309 124.2942 124.3807 125.1781 125.4609 125.8058 126.0437 126.6317 126.8130 126.9370 127.8557 128.3039 128.3625 129.9678 130.7620 131.2931 131.5855 131.7938 132.4110 132.6567 132.7009 133.0233 134.5131 135.4938 135.8782 136.1481 136.6266 136.7710 136.9276 137.1878 137.5923 137.8074 138.0424 138.7535 138.9934 139.0866 139.4888 139.5336 139.8542 140.3286 141.1307 141.2437 141.4334 141.7127 142.3328 142.6569 142.7369 142.8839 143.3423 143.4630 143.6563 143.8021 144.0258 144.3099 144.4105 144.6063 144.9085 145.0395 145.2635 145.6606 145.8324 146.0603 146.2317 146.6485 146.7168 146.9364 147.1515 147.5045 147.6002 148.2135 148.3600 148.7058 148.7801 149.2137 149.4327 149.6084 149.7715 150.1325 150.6235 150.8631 151.2836 151.3419 151.5691 151.6785 151.9887 152.8399 152.9398 153.0288 153.2368 153.9589 154.3172 154.7174 155.0012 155.2183 155.5821 155.7484 155.9913 156.2582 156.4010 156.9295 156.9951 157.2655 158.0852 158.9733 159.9440 161.1888 161.5079 162.2069 163.2771 163.5665 164.0836 164.8453 166.1880 167.5927 168.5324 168.8444 169.3546 170.2393 171.6630 173.2623 175.0868 176.4724 177.0035 178.1083 178.2685 179.6233 180.1642 181.6436 182.3901 182.7348 183.3351 183.8933 185.8867 186.1950 186.6863 189.5446 189.8256 190.0552 190.9514 191.7528 192.1279 192.4299 193.8638 196.6051 197.7804 197.8543 198.4250 200.1522 200.9420 202.0511 203.8152 229.0083 232.1305 239.0453 469.9834 621.1082 638.4512 641.4599 642.2484 642.6201 646.8241 647.0517 648.3892 901.1069 1194.8245 1199.3035 1201.1793 1201.9049 1206.5865 -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 0.875687 -0.343060 -0.328956 -0.326936 -0.502205 -0.427241 -0.140033 0.232547 -0.221124 0.296571 -0.232134 -0.172045 -0.179378 -0.128226 -0.124950 0.109841 0.110231 0.090206 0.091204 0.113130 0.097859 0.093197 0.127311 0.099355 0.091470 0.110479 0.122030 0.115731 0.119453 0.118877 0.111110 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 14.1243 8.3431 8.3290 8.3269 8.5022 8.4272 7.1400 5.7675 6.2211 5.7034 6.2321 6.1720 6.1794 6.1282 6.1250 0.8902 0.8898 0.9098 0.9088 0.8869 0.9021 0.9068 0.8727 0.9006 0.9085 0.8895 0.8780 0.8843 0.8805 0.8811 0.8889 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 0.8757 -0.3431 -0.3290 -0.3269 -0.5022 -0.4272 -0.1400 0.2325 -0.2211 0.2966 -0.2321 -0.1720 -0.1794 -0.1282 -0.1250 0.1098 0.1102 0.0902 0.0912 0.1131 0.0979 0.0932 0.1273 0.0994 0.0915 0.1105 0.1220 0.1157 0.1195 0.1189 0.1111 5.6193 2.0815 2.1144 2.0987 2.1196 2.0749 3.1250 3.7903 3.8552 4.2180 3.9673 3.9010 3.8961 3.8706 3.8648 1.0195 1.0330 1.0045 1.0029 1.0236 0.9917 0.9913 1.0119 0.9885 0.9923 0.9895 0.9930 0.9905 0.9942 0.9898 0.9893 5.6193 2.0815 2.1144 2.0987 2.1196 2.0749 3.1250 3.7903 3.8552 4.2180 3.9673 3.9010 3.8961 3.8706 3.8648 1.0195 1.0330 1.0045 1.0029 1.0236 0.9917 0.9913 1.0119 0.9885 0.9923 0.9895 0.9930 0.9905 0.9942 0.9898 0.9893 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 1.0492 1.1957 1.1841 2.0494 0.9475 0.8955 0.8815 1.9242 1.2591 0.9277 0.9303 1.8066 0.9700 1.0071 0.9563 0.9916 0.9773 0.9795 0.9798 0.9851 0.9807 0.9718 0.9855 0.9783 0.9790 0.9769 0.9802 0.9790 0.9804 0.9745 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 -0.013173982 -1086.926157450830 7.72756 -8.74695 -1.01939 -0.36460 0.47638 0.11178 -0.80450 1.01164 0.20714 1.04621 2.65926