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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O O O N N N N N N N C C C C C C C 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 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-3.4871,1.266,2.7659;-1.5975,-1.1462,-1.8511;-1.7315,2.6626,.5313;.9008,2.1068,-.0396;-1.4619,.0788,-2.6035;-2.2623,-2.2928,-2.412;-.5828,-3.1258,.1197;3.2711,1.2262,-2.2725;5.44,-.4099,1.4917;-3.3816,-1.4852,.2424;-3.8666,-.8938,1.3206;-.0432,-1.531,-1.4125;-.0319,1.1095,.0887;1.5087,-2.2769,.1472;2.3928,-.5354,-1.1156;3.4785,-1.3568,.8105;-2.395,-.7599,-.3203;-2.2272,.3764,.4505;-.7443,3.6772,.7132;-1.2388,1.4393,.3266;.3692,3.3928,-.2767;-3.1881,.2203,1.4568;-.2832,3.7251,2.1577;-3.9301,-2.7761,-.1345;.2247,-2.3668,-.358;2.4972,-1.3401,-.0735;3.3402,.3836,-1.2599;4.4293,-.4499,.6399;4.4173,.4778,-.3936;2.1851,1.1157,-3.1802;5.4767,-1.3604,2.543;-1.2396,4.614,.4504;1.198,4.0923,-.1645;-.0132,3.469,-1.3025;-1.1349,3.8413,2.8263;.3806,4.577,2.3086;.2581,2.825,2.4482;-4.4824,-2.7072,-1.0672;-4.6005,-3.0646,.6675;-3.135,-3.5072,-.2344;.6769,-.8289,-1.6291;1.6714,-2.8708,.9465;5.1935,1.2173,-.5151;1.2241,1.2796,-2.6926;2.1693,.1443,-3.6766;2.3453,1.8915,-3.9242;5.5118,-2.3825,2.1645;4.6166,-1.2652,3.2062;6.3872,-1.1491,3.0976; 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 1721 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 246 Dim 1235 ENuc 3909.5343949324 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 2.090e-05 Time for diagonalization 1.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.188 sec Total time needed 2.326 sec 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 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 1 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-3.4871,1.266,2.7659;-1.5975,-1.1462,-1.8511;-1.7315,2.6626,.5313;.9008,2.1068,-.0396;-1.4619,.0788,-2.6035;-2.2623,-2.2928,-2.412;-.5828,-3.1258,.1197;3.2711,1.2262,-2.2725;5.44,-.4099,1.4917;-3.3816,-1.4852,.2424;-3.8666,-.8938,1.3206;-.0432,-1.531,-1.4125;-.0319,1.1095,.0887;1.5087,-2.2769,.1472;2.3928,-.5354,-1.1156;3.4785,-1.3568,.8105;-2.395,-.7599,-.3203;-2.2272,.3764,.4505;-.7443,3.6772,.7132;-1.2388,1.4393,.3266;.3692,3.3928,-.2767;-3.1881,.2203,1.4568;-.2832,3.7251,2.1577;-3.9301,-2.7761,-.1345;.2247,-2.3668,-.358;2.4972,-1.3401,-.0735;3.3402,.3836,-1.2599;4.4293,-.4499,.6399;4.4173,.4778,-.3936;2.1851,1.1157,-3.1802;5.4767,-1.3604,2.543;-1.2396,4.614,.4504;1.198,4.0923,-.1645;-.0132,3.469,-1.3025;-1.1349,3.8413,2.8263;.3806,4.577,2.3086;.2581,2.825,2.4482;-4.4824,-2.7072,-1.0672;-4.6005,-3.0646,.6675;-3.135,-3.5072,-.2344;.6769,-.8289,-1.6291;1.6714,-2.8708,.9465;5.1935,1.2173,-.5151;1.2241,1.2796,-2.6926;2.1693,.1443,-3.6766;2.3453,1.8915,-3.9242;5.5118,-2.3825,2.1645;4.6166,-1.2652,3.2062;6.3872,-1.1491,3.0976; 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 4 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-3.4871,1.266,2.7659;-1.5975,-1.1462,-1.8511;-1.7315,2.6626,.5313;.9008,2.1068,-.0396;-1.4619,.0788,-2.6035;-2.2623,-2.2928,-2.412;-.5828,-3.1258,.1197;3.2711,1.2262,-2.2725;5.44,-.4099,1.4917;-3.3816,-1.4852,.2424;-3.8666,-.8938,1.3206;-.0432,-1.531,-1.4125;-.0319,1.1095,.0887;1.5087,-2.2769,.1472;2.3928,-.5354,-1.1156;3.4785,-1.3568,.8105;-2.395,-.7599,-.3203;-2.2272,.3764,.4505;-.7443,3.6772,.7132;-1.2388,1.4393,.3266;.3692,3.3928,-.2767;-3.1881,.2203,1.4568;-.2832,3.7251,2.1577;-3.9301,-2.7761,-.1345;.2247,-2.3668,-.358;2.4972,-1.3401,-.0735;3.3402,.3836,-1.2599;4.4293,-.4499,.6399;4.4173,.4778,-.3936;2.1851,1.1157,-3.1802;5.4767,-1.3604,2.543;-1.2396,4.614,.4504;1.198,4.0923,-.1645;-.0132,3.469,-1.3025;-1.1349,3.8413,2.8263;.3806,4.577,2.3086;.2581,2.825,2.4482;-4.4824,-2.7072,-1.0672;-4.6005,-3.0646,.6675;-3.135,-3.5072,-.2344;.6769,-.8289,-1.6291;1.6714,-2.8708,.9465;5.1935,1.2173,-.5151;1.2241,1.2796,-2.6926;2.1693,.1443,-3.6766;2.3453,1.8915,-3.9242;5.5118,-2.3825,2.1645;4.6166,-1.2652,3.2062;6.3872,-1.1491,3.0976; 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15.8753 15.9073 16.0216 16.1575 16.2460 16.3322 16.4473 16.5462 16.5682 16.8175 17.0565 17.1046 17.2279 17.3080 17.4807 17.6909 17.7241 17.9635 17.9874 18.0680 18.2221 18.3461 18.3898 18.5807 18.7562 18.7639 18.8493 18.8908 19.1498 19.2362 19.4294 19.5665 19.6704 19.8013 19.8587 20.0290 20.1025 20.2437 20.3568 20.5125 20.6235 20.7063 20.7557 20.9695 21.0471 21.2258 21.2736 21.3670 21.5890 21.6972 21.7344 21.8411 22.1437 22.2282 22.3180 22.3910 22.4700 22.6276 22.8146 22.9690 23.0327 23.2499 23.3605 23.4651 23.5684 23.6311 23.8240 23.9284 24.0458 24.1400 24.3063 24.3427 24.5239 24.7215 24.7971 24.9012 24.9226 25.0169 25.2693 25.4703 25.5531 25.7450 25.9000 25.9997 26.0581 26.4058 26.6290 26.7302 26.8362 26.8548 26.9721 27.1138 27.2046 27.2670 27.3827 27.5020 27.7053 27.8787 27.9230 27.9524 28.0930 28.3564 28.4404 28.5831 28.7093 28.7614 28.8900 29.1526 29.3602 29.3980 29.5336 29.6358 29.8383 29.9909 30.1241 30.2858 30.3076 30.5172 30.6171 30.7365 30.9369 31.0251 31.1189 31.2546 31.5292 31.6833 31.7821 31.9039 32.0059 32.2282 32.2520 32.4855 32.6194 32.7172 32.7247 32.8039 33.0743 33.2707 33.3374 33.3893 33.6685 33.6970 33.9104 34.0377 34.1910 34.2402 34.4005 34.6925 34.8471 34.9149 35.0778 35.2173 35.3045 35.3264 35.4805 35.7172 35.8424 36.0698 36.1828 36.3573 36.6223 36.7286 37.1430 37.3360 37.5585 37.7062 37.8161 37.9241 38.1035 38.1552 38.4071 38.4989 38.5479 38.7960 38.9559 39.1022 39.3435 39.4871 39.5264 39.8465 39.9549 40.1314 40.1884 40.3994 40.4143 40.5048 40.6496 40.7856 40.8944 41.0449 41.2977 41.5287 41.6418 41.7214 41.8194 41.9822 42.1293 42.2090 42.2829 42.4566 42.5282 42.6724 42.7535 42.7860 42.9606 43.0242 43.1283 43.1506 43.2745 43.4931 43.6115 43.6814 43.9096 44.0896 44.2044 44.2916 44.4851 44.6095 44.7920 45.0607 45.2047 45.2716 45.4439 45.5598 45.6694 45.8087 45.9465 46.1579 46.3251 46.5381 46.6401 46.8188 46.9783 47.0868 47.2460 47.2780 47.4103 47.7154 47.7741 48.1321 48.1991 48.3357 48.5849 48.5964 48.8033 48.9701 49.3259 49.4081 49.4677 49.8069 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72.3865 72.4968 72.7032 73.2217 73.2889 73.6033 73.7098 73.9497 74.1480 74.7075 74.8735 75.1825 75.3230 75.6963 75.8410 76.1536 76.2324 76.4682 76.5259 76.7518 76.9344 77.2877 77.4664 77.6941 77.7983 77.9499 78.2318 78.2985 78.3205 78.4710 78.6074 78.7103 78.8088 79.0473 79.1723 79.2611 79.4560 79.6580 79.7299 79.8765 80.1372 80.2259 80.3502 80.4798 80.5690 80.6763 81.0056 81.1226 81.2106 81.3890 81.5483 81.6562 81.7665 82.0071 82.1167 82.4687 82.5238 82.7227 82.8711 82.9957 83.1543 83.2377 83.3291 83.3867 83.6617 83.7213 83.8336 83.9041 84.0066 84.0869 84.3366 84.3938 84.4294 84.4746 84.8438 84.9073 85.0282 85.1150 85.1881 85.3014 85.5811 85.7087 85.8817 86.1276 86.1758 86.3129 86.3849 86.4443 86.5156 86.6128 86.7841 86.9609 86.9822 87.1226 87.3426 87.5221 87.6169 87.7306 87.8219 87.9626 87.9956 88.0930 88.2860 88.3678 88.3961 88.4528 88.5786 88.7849 89.0202 89.0818 89.3002 89.5159 89.6809 89.9622 89.9977 90.3161 90.3998 90.6379 90.7733 90.9063 91.3941 91.4605 91.5598 91.6997 92.0212 92.0883 92.1974 92.3370 92.3640 92.4284 92.6418 92.7124 92.7978 92.8662 93.0697 93.1126 93.3100 93.4770 93.6879 93.7792 93.8506 93.9467 94.0349 94.2566 94.5083 94.5964 94.6546 94.7987 95.0910 95.2105 95.2826 95.4484 95.5640 95.6860 95.8285 95.9331 96.0583 96.2139 96.3644 96.4010 96.6948 96.7757 96.9220 97.0516 97.2375 97.2966 97.4538 97.5647 97.5902 97.7526 97.8976 97.9327 98.0635 98.1930 98.3113 98.5706 98.6716 99.0708 99.1768 99.4792 99.6049 99.7049 99.9275 100.0679 100.1226 100.2663 100.8511 101.0750 101.1697 101.5750 101.6277 101.8672 102.0408 102.1993 102.3977 102.4574 102.7797 102.8382 102.9085 103.2360 103.2870 103.3898 103.6642 103.8162 103.9554 104.3360 104.3853 104.6176 104.6480 104.7480 105.1172 105.2704 105.4356 105.5536 105.8075 105.9638 106.0828 106.2095 106.5559 106.7422 106.8080 106.9222 107.1237 107.3505 107.5743 107.7198 107.8775 108.0587 108.1093 108.3961 108.6303 108.7967 109.1666 109.4148 109.4325 109.6946 109.9897 110.0599 110.1748 110.4276 110.5494 110.6149 110.7992 110.9494 111.0909 111.2406 111.4960 111.7683 111.8836 112.1910 112.3225 112.4978 112.5429 112.8023 113.0623 113.1372 113.3694 113.5045 113.5991 113.7913 113.8078 113.8500 114.0396 114.1427 114.2798 114.3748 114.5622 114.6722 114.9400 115.1289 115.2918 115.3488 115.5173 115.6507 115.9334 116.3528 116.3731 116.4493 116.5711 116.7771 116.9476 117.3399 117.5237 117.5898 117.6625 117.8864 117.9537 118.1081 118.3161 118.4388 118.7480 119.0887 119.1445 119.3643 119.6089 119.8735 120.2275 120.5531 120.9120 120.9971 121.2004 121.5800 121.8395 122.0268 122.3579 122.4506 122.6910 123.3163 123.3741 123.6315 123.8813 124.1250 124.3220 124.3610 124.7250 125.0940 125.2313 125.5712 125.7825 125.9351 126.2282 126.7118 126.8034 127.4249 127.7180 127.8091 128.1648 128.3212 128.6363 128.8035 129.0576 129.1820 129.3299 129.5293 129.6492 129.8122 130.1756 130.3704 130.4812 130.9250 131.2006 131.5800 131.9772 132.2448 132.3764 132.6253 132.7395 132.9954 133.0933 133.3552 133.6623 133.7229 134.0413 134.1108 134.3449 134.9044 135.2243 135.3666 135.5432 135.6302 135.7704 135.9764 136.0118 136.4978 136.5408 136.9623 137.2686 137.5456 137.7760 137.9263 138.2025 138.4592 138.4960 138.7746 139.3747 139.6316 139.6519 139.8890 139.9883 140.2525 140.4370 140.5452 140.7711 140.8911 140.9851 141.0665 141.4540 141.5397 141.6662 141.7844 142.0896 142.2970 142.4021 142.6098 142.6361 142.8524 142.9667 143.1344 143.2256 143.4280 143.4773 143.5369 143.6496 143.8275 143.9588 144.0400 144.1908 144.3484 144.4280 144.6881 144.8648 145.0093 145.0433 145.5092 145.5942 145.8760 145.9786 146.0640 146.2203 146.4545 146.5838 146.6620 146.8189 147.0421 147.2134 147.4122 147.4938 147.5761 147.8593 147.9727 148.0725 148.4098 148.4610 148.5824 148.8532 148.9546 149.1177 149.4031 149.6882 149.7535 150.2836 150.4156 150.5058 150.8559 150.9642 151.1499 151.3828 151.5243 151.7922 152.2346 152.3959 152.6320 152.7913 152.9659 153.1980 153.2656 153.5956 153.9176 154.0160 154.2492 154.4918 154.5229 154.8962 154.9188 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