Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 31 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 3 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 5 5 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:.8384,1.201,.7635;-2.0079,-.4037,.3307;-.0029,-.4278,-.234;.5154,-1.6919,.6079;.2541,-.4479,-1.6926;2.1379,1.7301,-.4151;-2.6878,.7257,-.9417;3.5227,1.1869,-.1065;-2.3645,2.1983,-.7495;3.6412,-.3233,-.2267;-2.7946,2.7589,.5953;.6723,-2.9782,-.0102;-.6395,-3.7104,-.1814;2.1297,2.8187,-.351;1.8137,1.4596,-1.4202;-3.765,.558,-.8809;-2.3554,.3686,-1.9156;4.2152,1.6673,-.8048;3.8275,1.5066,.8926;-1.296,2.3632,-.8964;-2.868,2.7391,-1.5565;3.0568,-.8276,.542;4.6774,-.6396,-.1098;3.2917,-.6725,-1.1994;-2.606,3.8309,.6471;-2.2492,2.2882,1.4128;-3.8607,2.6021,.7708;1.3351,-3.5273,.6574;1.1822,-2.8672,-.9691;-1.1764,-3.7917,.7632;-1.2891,-3.2159,-.9024;-.443,-4.7194,-.5458; 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 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1311.9695569803 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 1 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 1.571e-04 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.265 sec Total time needed 0.542 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:.8384,1.201,.7635;-2.0079,-.4037,.3307;-.0029,-.4278,-.234;.5154,-1.6919,.6079;.2541,-.4479,-1.6926;2.1379,1.7301,-.4151;-2.6878,.7257,-.9417;3.5228,1.1869,-.1065;-2.3645,2.1983,-.7495;3.6412,-.3233,-.2267;-2.7946,2.7589,.5953;.6723,-2.9782,-.0102;-.6395,-3.7104,-.1814;2.1297,2.8187,-.351;1.8137,1.4596,-1.4202;-3.765,.558,-.8809;-2.3554,.3686,-1.9156;4.2152,1.6673,-.8048;3.8275,1.5066,.8926;-1.296,2.3632,-.8964;-2.868,2.7391,-1.5565;3.0568,-.8276,.542;4.6774,-.6396,-.1098;3.2917,-.6725,-1.1994;-2.606,3.8309,.6471;-2.2492,2.2882,1.4128;-3.8607,2.6021,.7708;1.3351,-3.5273,.6574;1.1822,-2.8672,-.9691;-1.1764,-3.7917,.7632;-1.2891,-3.2159,-.9024;-.443,-4.7194,-.5458; 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 4 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:.8384,1.201,.7635;-2.0079,-.4037,.3307;-.0029,-.4278,-.234;.5154,-1.6919,.6079;.2541,-.4479,-1.6926;2.1379,1.7301,-.4151;-2.6878,.7257,-.9417;3.5227,1.1869,-.1065;-2.3645,2.1983,-.7495;3.6412,-.3233,-.2267;-2.7946,2.7589,.5953;.6723,-2.9782,-.0102;-.6395,-3.7104,-.1814;2.1297,2.8187,-.351;1.8137,1.4596,-1.4202;-3.765,.558,-.8809;-2.3554,.3686,-1.9156;4.2152,1.6673,-.8048;3.8275,1.5066,.8926;-1.296,2.3632,-.8964;-2.868,2.7391,-1.5565;3.0568,-.8276,.542;4.6774,-.6396,-.1098;3.2917,-.6725,-1.1994;-2.606,3.8309,.6471;-2.2492,2.2882,1.4128;-3.8607,2.6021,.7708;1.3351,-3.5273,.6574;1.1822,-2.8672,-.9691;-1.1764,-3.7917,.7632;-1.2891,-3.2159,-.9024;-.443,-4.7194,-.5458; -1604.67021820 1311.96955698 -2916.63977518 -4817.69240441 1901.05262923 -3205.02192559 1600.35170739 2.00269848 64.999911018494 64.999911018494 129.999822036989 -101.620977193879 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 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17.3757 17.5020 17.6414 17.9227 18.0856 18.2680 18.4300 18.5639 18.8687 19.4708 19.5758 19.9259 19.9749 20.2717 20.6706 20.8118 20.8549 21.5964 21.7314 22.0594 22.3054 22.6155 22.7587 22.8634 23.1357 23.2918 23.6442 24.1308 24.5271 24.9218 25.0027 25.0499 25.4222 25.6854 25.9387 26.2005 26.5122 26.7870 26.8999 27.0752 27.4743 27.7588 28.0269 28.0486 28.1266 28.2450 28.5206 28.7038 28.8288 29.0643 29.3806 29.4281 29.8827 29.9734 30.0644 30.4035 30.5439 30.8122 31.0325 31.2633 31.4572 31.4704 31.6812 31.9472 32.2066 32.5368 32.7113 32.8604 32.9869 33.3226 33.4013 33.5091 33.7633 33.9878 34.1569 34.2303 34.4122 34.7370 35.0108 35.1790 35.3791 35.5151 35.6891 35.9432 36.3908 36.6298 36.9595 37.1504 37.5090 37.8462 38.1586 38.2583 38.4913 38.8324 39.1418 39.4454 39.5421 39.8967 40.1777 40.2557 40.3922 40.8238 40.9333 41.0690 41.3859 41.5326 41.6320 41.7317 41.7552 41.9923 42.1964 42.3603 42.4449 42.5999 42.6567 42.8042 42.9375 43.0182 43.1983 43.3883 43.4798 43.8086 43.8880 44.3262 44.5497 44.5961 44.6948 44.9473 45.0954 45.2056 45.4170 45.6219 45.6983 45.9404 46.1236 46.4011 46.6602 46.9818 47.0718 47.2415 47.3300 47.6417 47.8578 48.2804 48.3184 48.7158 49.0256 49.1775 49.7329 49.9170 50.0339 50.2915 50.6983 51.3039 51.6309 52.2778 52.4695 52.6931 53.2024 53.5335 54.1660 54.7946 54.9981 55.2815 55.5531 55.7647 56.0486 56.4214 56.8972 57.2537 57.6747 57.9560 58.2558 58.8513 59.0834 59.1950 59.6585 59.9328 60.1814 60.4935 60.7722 60.9609 61.7078 61.8843 62.0409 62.7858 62.9663 63.8583 64.0140 64.5541 64.6285 65.4278 65.6756 66.0108 66.3643 66.6701 66.9882 68.0015 68.2818 68.4733 68.8112 69.1961 69.6237 69.8486 70.4841 70.6489 70.9985 71.2555 71.4513 71.7479 71.7746 72.2374 72.6544 72.9512 73.1510 73.5997 73.7535 73.9883 74.1930 74.4002 74.5819 74.7443 75.3124 75.6922 76.4475 76.6028 77.1882 77.4790 77.8298 78.1546 78.5750 78.8984 79.3316 79.4853 79.6734 80.5101 80.6459 80.7799 81.0444 81.2127 81.3505 81.4998 81.6850 81.9347 82.1100 82.4471 82.8458 83.4544 83.6085 83.8047 83.9699 84.7411 84.8502 84.9657 85.2604 85.5136 85.6264 85.7376 85.9671 86.1906 86.3636 86.4251 86.6492 86.7851 86.8815 87.0306 87.3572 87.6265 87.6822 87.8426 87.9737 88.4039 88.5034 88.9385 89.1662 89.2323 89.5312 89.5715 89.9449 90.0200 90.2677 90.4631 90.7440 91.1349 91.2008 91.5187 91.8214 92.0590 92.3692 92.6162 92.9663 93.3036 94.2044 94.4413 94.5484 94.8270 95.1511 95.7286 96.0560 96.1570 97.1296 97.4802 97.8988 97.9897 98.2171 98.6013 98.8767 99.0095 99.5220 99.9273 100.0087 100.3628 100.5536 100.7236 100.8422 100.9281 101.2248 101.5112 101.6903 102.1108 102.1941 102.4174 102.5071 102.5579 103.1970 103.3157 103.5352 103.6797 104.4967 104.5746 105.0557 105.2130 105.3382 106.1354 106.5981 107.1399 107.2465 107.4105 107.5081 107.7107 107.9096 108.1149 108.5435 109.1170 109.1886 109.7049 109.8461 109.9972 110.1031 110.4408 110.5431 110.8311 110.9047 110.9742 111.5269 111.9174 112.1002 112.2824 112.3962 112.5165 113.0691 113.1283 113.3096 113.4170 113.5394 114.0943 114.4433 114.4697 114.7293 114.8053 114.9629 115.1044 115.2630 115.5898 115.7494 116.2242 116.3057 116.9158 117.3144 117.3623 117.4539 117.8970 118.2058 118.5695 118.7726 119.0007 119.6155 119.6793 119.7972 120.2716 120.6639 121.1896 121.3511 121.5139 121.5624 121.6653 122.4504 122.5774 123.0291 123.4025 125.6651 125.8176 126.1031 126.2450 126.6836 126.9319 126.9942 127.4360 128.2699 128.4002 128.6942 128.9416 129.1622 129.3501 130.0860 130.4992 131.7783 131.9405 132.9167 132.9768 133.2995 133.5206 133.7165 133.7889 134.2511 134.7123 134.9159 135.0803 136.0492 136.1992 136.3337 136.9759 137.1943 137.7308 137.8110 138.1485 138.1987 138.4065 141.3716 141.7741 141.8998 142.7921 143.2137 143.3084 143.3820 143.6102 144.0446 144.1440 144.3577 144.7894 145.0650 145.2590 146.5343 146.7536 146.8882 147.1312 147.2190 147.9107 148.0390 148.2165 148.2486 148.5399 148.6445 148.9118 149.0763 149.4241 150.2189 150.4393 150.4570 150.7634 151.0719 151.1678 151.6413 151.9330 152.1434 152.4375 152.4765 152.7415 153.1800 153.3444 154.0119 154.2194 154.3847 155.0077 155.4006 155.8482 155.9364 156.6011 156.8420 157.0814 157.7318 158.1048 158.1983 158.4925 158.7155 158.9348 159.1981 162.8064 163.0318 165.0155 167.2705 169.3504 171.0721 175.0930 176.9253 177.2512 177.8115 183.3079 186.2650 186.7685 188.1413 188.4844 188.6959 189.3290 189.5618 189.7373 190.5570 190.9435 191.1194 191.6443 192.5388 195.2361 195.6106 198.0375 199.5993 213.4322 218.4539 235.3845 248.1564 249.2802 256.1308 256.7351 261.3024 261.8621 446.3257 528.0829 531.3627 634.0302 634.7628 636.9625 640.1868 640.4993 646.3362 646.4356 647.2927 1195.9169 1203.4901 -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 31 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.165750 -0.168124 0.692482 -0.345732 -0.531253 -0.120382 -0.129433 -0.087237 -0.117293 -0.264146 -0.236506 0.029228 -0.252674 0.114065 0.118205 0.111907 0.129078 0.066051 0.062835 0.068233 0.074003 0.080686 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