Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 31 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 277.14946099999986 AuxInfo=1/0/N:17,18,10,11,15,16,12,13,14,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32nS1P4OOOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s4;s5;s9;s9;s8;s12s14;s13s14;s10;s11;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-1.697,-.5693,-1.7163;-1.7377,-.3178,.1804;-.4462,-.8645,1.0018;-1.8041,1.1775,.7187;-2.8987,-1.0356,.9923;5.2306,1.587,.3389;5.3139,.0602,-1.1581;4.7523,.6695,-.2816;.821,-.4753,.6659;-2.4154,2.2363,-.0317;-3.472,-2.2841,.5756;1.4119,.5744,1.3546;1.5084,-1.1527,-.3308;3.3884,.2698,.05;2.7075,.9479,1.049;2.8026,-.7792,-.6409;-3.9237,2.1431,-.0386;-4.7902,-2.0553,-.1241;-2.0826,3.1506,.4578;-2.021,2.2332,-1.0502;-2.7831,-2.8272,-.0753;-3.6016,-2.8677,1.4866;.861,1.0885,2.1297;1.0304,-1.9639,-.861;3.1786,1.7612,1.5807;3.346,-1.299,-1.4157;-4.3253,2.0959,.973;-4.3381,3.0257,-.5265;-4.2693,1.2701,-.5923;-4.6466,-1.5122,-1.0573;-5.2511,-3.0145,-.3613;-5.4815,-1.497,.5067; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 776 ENuc 1672.6132481942 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 7.806e-06 Time for diagonalization 0.225 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.119 sec Total time needed 0.347 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 277.14946099999986 AuxInfo=1/0/N:17,18,10,11,15,16,12,13,14,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32nS1P4OOOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s4;s5;s9;s9;s8;s12s14;s13s14;s10;s11;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-1.697,-.5693,-1.7163;-1.7377,-.3178,.1804;-.4462,-.8645,1.0018;-1.8041,1.1774,.7187;-2.8987,-1.0356,.9923;5.2306,1.587,.3389;5.3139,.0602,-1.1581;4.7523,.6695,-.2816;.821,-.4753,.6659;-2.4154,2.2363,-.0317;-3.472,-2.2841,.5756;1.4119,.5744,1.3546;1.5084,-1.1527,-.3308;3.3884,.2698,.05;2.7075,.9479,1.049;2.8026,-.7792,-.6409;-3.9237,2.1431,-.0386;-4.7902,-2.0553,-.1241;-2.0826,3.1506,.4578;-2.021,2.2332,-1.0502;-2.7831,-2.8272,-.0753;-3.6016,-2.8677,1.4866;.861,1.0885,2.1297;1.0304,-1.9639,-.861;3.1786,1.7612,1.5807;3.346,-1.299,-1.4157;-4.3253,2.0959,.973;-4.3381,3.0257,-.5265;-4.2693,1.2701,-.5923;-4.6466,-1.5122,-1.0573;-5.2511,-3.0145,-.3613;-5.4815,-1.497,.5067; 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 4 277.14946099999986 AuxInfo=1/0/N:17,18,10,11,15,16,12,13,14,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32nS1P4OOOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s4;s5;s9;s9;s8;s12s14;s13s14;s10;s11;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-1.697,-.5693,-1.7163;-1.7377,-.3178,.1804;-.4462,-.8645,1.0018;-1.8041,1.1775,.7187;-2.8987,-1.0356,.9923;5.2306,1.587,.3389;5.3139,.0602,-1.1581;4.7523,.6695,-.2816;.821,-.4753,.6659;-2.4154,2.2363,-.0317;-3.472,-2.2841,.5756;1.4119,.5744,1.3546;1.5084,-1.1527,-.3308;3.3884,.2698,.05;2.7075,.9479,1.049;2.8026,-.7792,-.6409;-3.9237,2.1431,-.0386;-4.7902,-2.0553,-.1241;-2.0826,3.1506,.4578;-2.021,2.2332,-1.0502;-2.7831,-2.8272,-.0753;-3.6016,-2.8677,1.4866;.861,1.0885,2.1297;1.0304,-1.9639,-.861;3.1786,1.7612,1.5807;3.346,-1.299,-1.4157;-4.3253,2.0959,.973;-4.3381,3.0257,-.5265;-4.2693,1.2701,-.5923;-4.6466,-1.5122,-1.0573;-5.2511,-3.0145,-.3613;-5.4815,-1.497,.5067; -1560.03192780 1672.61324819 -3232.64517599 -5467.33399236 2234.68881636 -3115.33165155 1555.29972375 2.00304263 76.000044207299 76.000044207299 152.000088414598 -112.203711830994 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 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41.9967 42.0851 42.3612 42.4356 42.8757 42.9330 43.0523 43.1563 43.3951 43.7514 43.8852 44.1345 44.1732 44.5296 44.5769 44.9556 45.0428 45.1710 45.3979 45.5445 45.7413 45.7901 45.9097 46.1060 46.2323 46.4914 46.6033 46.8834 47.1245 47.7255 47.8839 48.0925 48.3611 48.5166 48.8657 48.9482 49.3208 49.6073 49.9947 50.1679 50.2935 50.5562 50.9673 51.0613 51.5407 51.7098 51.8640 52.3735 52.5791 52.8846 53.1209 53.6417 54.0874 54.2275 54.9898 55.4279 55.8522 55.9413 56.1254 56.3029 56.5220 56.7678 56.9886 57.2723 57.6912 57.8660 58.2111 58.7694 58.7926 58.9390 59.1705 59.4029 59.7607 59.9015 60.4152 60.4564 61.2459 61.3203 61.3535 61.7106 61.9257 62.1084 62.8291 63.0957 63.4584 63.7091 64.2791 64.9513 65.0111 65.1468 65.3186 65.6527 65.9388 66.3694 66.5135 66.9474 67.2555 67.2678 68.0441 68.3217 69.0344 69.4867 70.0599 70.4497 70.7424 70.9748 71.3644 71.5206 71.8868 72.3561 72.6333 72.6613 72.8623 72.9060 73.6000 73.8275 73.9840 74.2342 74.6676 74.8995 75.5547 76.0868 76.3391 76.6374 76.8481 76.8867 77.0709 77.3506 77.4727 77.7593 78.0830 78.2571 78.5557 78.7478 78.8805 79.0394 79.2421 79.6046 80.1477 80.2150 80.5745 80.7140 80.7692 81.0209 81.1359 81.4251 81.5009 81.7548 82.0779 82.1946 82.3773 82.5559 82.8646 82.9308 83.2720 83.4145 83.6971 83.9237 84.1043 84.5072 84.9052 85.0850 85.1968 85.3049 85.5455 85.7376 85.8519 86.1942 86.4179 86.5692 86.5722 86.9638 87.0547 87.3465 87.6387 87.6976 88.0149 88.3958 88.5441 88.8499 89.0280 89.1532 89.3122 89.3456 89.5081 89.8743 90.0497 90.3229 90.5788 90.6813 91.2320 91.5187 91.7526 91.9071 92.2051 92.3584 92.6828 92.9585 93.2831 93.5120 93.6220 93.9843 94.3197 94.5122 94.9426 95.0882 95.6000 95.8976 96.3562 96.7089 96.9449 97.2006 97.2976 97.4853 97.7178 97.9479 98.2351 98.5973 98.7218 99.0244 99.3490 99.5864 99.9237 100.2385 100.5040 100.5949 100.8174 101.2310 101.5305 102.1014 102.1387 102.6761 102.8725 103.1331 103.4437 104.0075 104.5265 104.5438 104.7884 105.1327 105.2940 105.4339 105.6485 105.8092 106.0898 106.1464 106.2453 106.5645 106.7799 106.9680 107.1730 107.4479 108.1025 108.2655 108.3705 108.5644 109.4164 109.4935 109.5817 109.8025 110.5065 110.5598 110.6571 110.7345 111.2171 111.4111 111.7080 112.0775 112.4006 112.4922 112.8884 113.0593 113.5067 113.5449 113.7326 113.7666 114.0374 114.1933 114.3856 114.7117 115.1684 115.2952 116.1751 116.4046 116.4473 117.0277 117.6080 117.6550 117.8268 118.0084 118.2366 118.5792 118.6762 118.8319 119.2499 119.3009 119.4293 119.6645 120.4375 120.8083 120.9888 121.0700 121.8466 122.2042 122.5931 122.8756 123.6896 124.7932 125.3814 125.8420 126.0892 126.1060 126.6347 126.8165 126.9851 127.6515 127.6837 128.0774 128.1907 128.5871 128.9773 129.1071 129.3400 130.7410 130.8387 130.9100 130.9778 131.7723 132.5287 132.6876 132.9229 133.0370 133.2176 133.5233 133.5946 133.6739 134.1954 134.3736 134.6754 134.9320 135.2909 135.8301 136.3069 136.9413 137.4909 137.9994 138.3362 138.4214 139.0295 140.7052 140.7503 141.2969 141.4767 141.6601 142.0927 142.2585 142.4338 142.7094 142.8375 143.1803 143.4173 143.5690 143.8238 144.0746 144.2361 145.2366 146.4069 146.6592 146.9295 146.9901 147.1502 147.3885 147.4512 147.6522 147.7629 147.8906 148.0202 148.1763 148.2587 148.5527 149.5276 149.7998 149.8763 149.9622 150.1181 150.2892 151.0511 151.7067 152.1560 152.3593 152.7959 153.3065 153.5216 153.7556 153.8895 154.3920 154.5597 155.5127 155.7614 156.3279 156.4059 156.5128 157.1093 157.1137 157.7238 157.9638 160.3057 160.7985 161.1604 161.5105 162.4486 162.6898 162.7814 163.1393 166.7424 167.8151 168.4348 169.5001 171.3232 171.8306 171.9974 172.5447 172.9931 173.9523 175.8344 176.2085 177.6620 178.3918 178.7997 179.4261 179.8463 181.5131 182.0177 183.2824 184.1198 185.3139 186.5245 187.1061 187.3181 187.7159 189.4824 189.6091 189.6519 190.2623 190.4868 190.8330 191.5422 192.3885 192.6029 195.1705 195.4337 197.3680 197.8393 198.6644 199.7134 201.6878 201.7978 202.8173 205.9721 207.2048 208.9404 216.2088 228.9117 231.9078 247.5362 248.1712 258.9365 443.3002 524.0284 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