Orca 5.0.4 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.5706,1.7152,.5571;-1.8353,.3867,-1.5285;.9236,-.3114,.8666;2.4416,-.1676,1.3748;1.051,-1.0736,-.5364;-.0265,-1.0013,1.7556;-1.2305,1.7815,.8397;-2.053,1.8061,-.4385;-2.6416,-.9358,-.5788;-2.461,-2.2484,-1.3212;3.1654,-1.3471,1.7163;1.7071,-.4961,-1.6543;-1.3969,2.7044,1.3984;-1.5109,.9593,1.4966;-1.7879,2.6781,-1.0382;-3.1097,1.9122,-.1776;-2.1936,-1.0136,.411;-3.7009,-.6971,-.4648;-2.9616,-3.0523,-.7819;-2.8817,-2.2065,-2.326;-1.4055,-2.5057,-1.3975;3.3604,-1.9678,.8397;2.6307,-1.9411,2.4585;4.1144,-1.0252,2.1379;2.7165,-.1577,-1.4084;1.1307,.3416,-2.0466;1.7733,-1.2697,-2.4159; 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 759 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 615 ENuc 1203.6335519001 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 1.810e-04 Time for diagonalization 0.129 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.192 sec 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.5706,1.7152,.5571;-1.8353,.3867,-1.5285;.9236,-.3114,.8666;2.4416,-.1676,1.3748;1.051,-1.0736,-.5364;-.0265,-1.0013,1.7556;-1.2305,1.7815,.8397;-2.053,1.8061,-.4385;-2.6416,-.9358,-.5788;-2.461,-2.2484,-1.3212;3.1654,-1.3471,1.7163;1.7071,-.4961,-1.6543;-1.3969,2.7044,1.3984;-1.5109,.9593,1.4966;-1.7879,2.6781,-1.0382;-3.1097,1.9122,-.1776;-2.1936,-1.0136,.411;-3.7009,-.6971,-.4648;-2.9616,-3.0523,-.7819;-2.8817,-2.2065,-2.326;-1.4055,-2.5057,-1.3975;3.3604,-1.9678,.8397;2.6307,-1.9411,2.4585;4.1144,-1.0252,2.1379;2.7165,-.1577,-1.4084;1.1307,.3416,-2.0466;1.7733,-1.2697,-2.4159; 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 4 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.5706,1.7152,.5571;-1.8353,.3867,-1.5285;.9236,-.3114,.8666;2.4416,-.1676,1.3748;1.051,-1.0736,-.5364;-.0265,-1.0013,1.7556;-1.2305,1.7815,.8397;-2.053,1.8061,-.4385;-2.6416,-.9358,-.5788;-2.461,-2.2484,-1.3212;3.1654,-1.3471,1.7163;1.7071,-.4961,-1.6543;-1.3969,2.7044,1.3984;-1.5109,.9593,1.4966;-1.7879,2.6781,-1.0382;-3.1097,1.9122,-.1776;-2.1936,-1.0136,.411;-3.7009,-.6971,-.4648;-2.9616,-3.0523,-.7819;-2.8817,-2.2065,-2.326;-1.4055,-2.5057,-1.3975;3.3604,-1.9678,.8397;2.6307,-1.9411,2.4585;4.1144,-1.0252,2.1379;2.7165,-.1577,-1.4084;1.1307,.3416,-2.0466;1.7733,-1.2697,-2.4159; -1601.26764949 1203.63355190 -2804.90120139 -4600.42050148 1795.51930009 -3198.33218994 1597.06454045 2.00263177 60.999997431450 60.999997431450 121.999994862900 -99.379754176903 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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-15.6067 -15.4324 -15.3109 -15.0436 -14.8626 -14.4665 -14.3346 -13.6355 -13.1374 -12.8533 -12.7801 -12.2523 -12.1837 -11.9096 -11.6558 -11.3942 -11.2970 -10.7968 -10.5841 -10.5538 -9.4581 -8.4798 2.1614 2.7336 3.1538 3.3674 3.5342 3.7373 3.9350 4.1900 4.4115 4.5037 4.5809 4.7933 5.0102 5.1178 5.2347 5.3775 5.4830 5.6937 5.8863 5.9913 6.1377 6.4404 6.7208 6.7923 6.9767 7.1766 7.4484 7.8662 8.1102 8.2462 8.4393 8.6501 8.7402 8.8433 8.9781 9.1042 9.2956 9.6575 9.7527 10.1267 10.3575 10.6131 10.9088 11.3569 11.6797 11.7667 11.9107 12.0999 12.2565 12.4925 12.6012 12.9659 13.0771 13.1868 13.3030 13.4823 13.6715 13.7614 14.0168 14.1332 14.1994 14.3992 14.5175 14.6037 14.6743 14.7684 14.8872 14.9730 15.2515 15.3253 15.5635 15.7290 16.0656 16.1466 16.4295 16.6007 16.6216 16.9599 17.1185 17.5943 17.6759 18.1650 18.6460 18.8397 19.0758 19.3286 19.5682 19.8026 20.1995 20.5223 20.6775 20.6922 21.4228 21.7508 22.2225 22.5220 22.6822 22.8383 22.9108 23.0965 23.6586 23.8210 24.1679 24.4586 24.7691 25.0296 25.3406 25.6407 25.9753 26.0908 26.3612 26.6198 26.9025 26.9681 27.2675 27.5634 27.6539 27.7726 27.9408 28.1707 28.6633 28.7389 29.2292 29.5811 29.8907 29.9426 30.1118 30.1828 30.2877 30.6410 30.7768 30.8364 31.0204 31.2230 31.4910 31.8973 32.1236 32.3322 32.6076 32.8028 33.1174 33.1667 33.4191 33.6902 34.1618 34.2546 34.5088 34.6419 35.2008 35.6493 35.7403 36.3809 36.5465 36.8489 37.1041 37.5848 37.8604 38.3564 38.7327 38.9668 39.2960 39.5970 39.8335 39.9931 40.1446 40.3525 40.5977 41.0349 41.2649 41.3958 41.5859 41.6726 41.9339 41.9992 42.1744 42.2999 42.5394 42.6329 42.7979 43.1008 43.2400 43.4952 43.8878 43.9826 44.1616 44.3950 44.6118 44.6803 45.1015 45.1234 45.4982 45.6972 46.0865 46.2771 46.6116 46.8363 47.3225 47.6116 47.7345 48.0974 48.3337 48.7233 48.8338 49.0576 49.4053 49.6768 49.8113 49.8769 50.9616 51.5650 51.6506 52.0990 52.3651 52.6919 53.1673 53.7837 53.9354 54.1421 54.3800 54.5070 55.0355 55.6104 56.0532 56.0808 56.5078 56.9334 57.4722 57.6204 58.4915 58.9349 59.1320 59.5063 59.7371 60.3190 60.8716 61.0013 61.3429 61.4275 61.8200 62.3509 63.2891 63.9066 64.0494 64.1342 64.6006 65.1369 65.5314 65.6694 66.3431 66.8768 67.6264 68.1705 68.3332 68.7462 69.4291 69.8822 70.4024 70.5403 71.2840 71.5407 71.8063 71.8367 72.4754 72.5787 72.7783 73.2177 73.5529 73.6844 74.1486 74.4524 75.1626 75.4070 75.8121 76.2534 76.5409 76.8854 78.1171 78.2529 78.3506 78.5504 78.7185 79.0793 79.1044 79.4316 80.4421 80.7849 81.1906 81.5227 81.7208 81.8689 82.1248 82.3593 82.5220 82.8534 83.2273 83.4958 83.8072 83.9434 84.3372 84.4753 84.5828 84.8783 85.0969 85.3365 85.5605 85.7307 86.1064 86.4248 86.7237 87.0170 87.2089 87.7329 87.8714 88.0441 88.1983 88.5766 89.1146 89.3047 89.5863 89.7218 90.0516 90.2399 90.8117 91.0414 91.3446 91.3930 92.2296 92.7570 93.0387 93.1885 93.3546 93.7985 93.8960 94.2006 94.3344 94.7195 96.0930 96.4442 96.9299 97.4721 97.6177 97.8606 97.8750 98.1243 98.8613 99.3811 99.7747 100.1927 100.5218 100.8986 101.0246 101.2123 101.3004 101.6573 101.9297 102.1364 102.2888 102.4643 102.7987 103.0673 103.6125 103.7804 104.1867 104.4429 105.0428 105.1877 105.6251 106.0666 106.4291 106.6110 106.7942 107.1802 107.3453 107.6333 107.7382 108.4086 109.3853 109.5898 109.8953 110.2719 110.8961 111.3302 111.4961 111.7942 112.0867 112.1640 112.3178 112.4792 112.6447 113.0183 113.5390 113.5497 114.0933 114.2307 114.4032 114.5375 114.6314 115.1539 115.9480 116.4488 116.6478 116.9429 117.0222 117.5380 117.8083 118.1265 118.4671 118.7540 119.0255 119.1381 119.8167 120.2413 120.9364 121.1521 121.7625 122.5218 123.4260 123.7992 124.4039 124.8803 125.7739 126.0270 126.2043 126.6811 127.1959 127.6498 128.1781 129.4621 129.8304 130.6815 131.2220 131.5730 132.4060 133.1990 134.4744 134.9910 135.2783 135.5108 136.1610 136.4474 136.6653 137.2006 137.3499 137.3876 137.6981 137.9761 138.2880 138.8834 139.1401 139.2983 139.9609 141.3920 141.6820 141.8795 143.2454 143.7963 143.8421 144.1045 144.6582 145.0151 145.3216 145.7285 145.8063 146.0573 146.1359 146.6099 147.3365 147.4373 147.6465 147.9583 148.4512 148.5517 149.0256 149.1089 149.4916 149.6512 150.0083 150.4085 150.9623 151.4106 151.8521 151.9449 152.1401 153.0085 153.2047 153.3316 153.5972 153.8364 154.4001 155.3570 155.8942 156.0299 156.5286 156.7260 157.2420 157.7629 158.3257 161.2020 163.0196 163.6271 165.2010 167.1909 167.7048 169.2658 170.9033 174.0797 176.3231 177.3218 178.5519 180.1379 182.4555 182.7570 184.9096 186.7531 187.5238 187.9911 188.8365 189.5612 189.5677 189.9990 190.4298 190.6904 191.0672 191.5277 192.1846 192.3716 193.4375 195.4025 197.4565 198.0590 199.9545 200.9754 201.4521 215.2834 230.8732 237.5973 246.9054 250.4543 255.3002 256.8442 260.7580 262.7094 457.8164 528.9286 540.9734 632.0534 634.3588 636.1747 642.1591 643.2768 646.0472 1194.4866 1199.5941 1202.1421 -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 S S P O O O C C C C C C H H H H H H H H H H H H H H H -0.161348 -0.124359 0.815366 -0.341561 -0.317781 -0.528408 -0.134961 -0.141579 -0.140950 -0.251981 -0.144457 -0.137299 0.118536 0.126399 0.107783 0.097180 0.108404 0.096234 0.084783 0.087654 0.092707 0.105560 0.123419 0.116378 0.116158 0.109631 0.118491 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 16.1613 16.1244 14.1846 8.3416 8.3178 8.5284 6.1350 6.1416 6.1410 6.2520 6.1445 6.1373 0.8815 0.8736 0.8922 0.9028 0.8916 0.9038 0.9152 0.9123 0.9073 0.8944 0.8766 0.8836 0.8838 0.8904 0.8815 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 -0.1613 -0.1244 0.8154 -0.3416 -0.3178 -0.5284 -0.1350 -0.1416 -0.1410 -0.2520 -0.1445 -0.1373 0.1185 0.1264 0.1078 0.0972 0.1084 0.0962 0.0848 0.0877 0.0927 0.1056 0.1234 0.1164 0.1162 0.1096 0.1185 2.2626 2.2042 5.4942 2.1053 2.0546 2.1066 3.8578 3.9817 3.9629 3.9407 3.9021 3.8646 1.0096 1.0250 1.0081 1.0125 1.0198 1.0039 1.0054 1.0053 1.0124 0.9871 0.9936 0.9887 0.9899 1.0070 0.9892 2.2626 2.2042 5.4942 2.1053 2.0546 2.1066 3.8578 3.9817 3.9629 3.9407 3.9021 3.8646 1.0096 1.0250 1.0081 1.0125 1.0198 1.0039 1.0054 1.0053 1.0124 0.9871 0.9936 0.9887 0.9899 1.0070 0.9892 -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 1.1138 0.9520 1.0507 1.0260 1.1480 1.1275 1.9787 0.9061 0.8782 0.9262 0.9787 0.9777 0.9834 0.9896 0.9611 0.9835 0.9816 0.9861 0.9942 0.9846 0.9800 0.9764 0.9793 0.9742 0.9736 0.9801 0 2 0 6 1 7 1 8 2 3 2 4 2 5 3 10 4 11 6 7 6 12 6 13 7 14 7 15 8 9 8 16 8 17 9 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 -0.012319665 -1601.279969153439 -5.41137 5.79975 0.38837 -6.45326 6.64522 0.19197 -4.76704 4.41340 -0.35365 0.55924 1.42148