Orca 5.0.2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O N C C C C C C C 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 H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6016,3.7676,1.2074;-3.3067,6.2929,-.0013;.7575,1.1024,.6446;-.9613,.2832,-.528;1.3012,-4.5905,-.9107;2.4325,.1637,3.338;-.2323,2.8058,-2.3166;-1.5197,2.9861,-1.5825;-.294,2.5662,-.815;-.0904,1.6458,-3.2707;.5408,4.0331,-2.7384;-2.1093,4.3255,-1.3646;-.2415,1.2022,-.2539;-2.6023,4.7403,-.2054;.9526,-.1823,1.2121;1.6269,-1.1399,.2568;1.7829,.0316,2.4001;1.129,-2.4253,.1274;2.7386,-.736,-.4727;1.7605,-3.3246,-.724;3.3405,-1.6323,-1.3401;2.8637,-2.9281,-1.4649;.8255,-5.3051,.1533;1.4619,-5.3012,1.3887;-.2991,-6.0879,-.0588;.9556,-6.0841,2.4143;-.7869,-6.8753,.9727;-.1678,-6.8731,2.2137;-2.2475,2.1905,-1.7242;.195,3.3211,-.2098;.949,1.3189,-3.3326;-.3993,1.9533,-4.2712;-.6936,.7866,-2.9879;1.6012,3.8,-2.8431;.4518,4.8509,-2.0228;.1874,4.3975,-3.7052;-2.1742,5.0047,-2.2066;-.0013,-.6073,1.5427;.2467,-2.7255,.6793;3.1326,.2664,-.3666;4.204,-1.3265,-1.9155;3.3396,-3.6341,-2.1324;2.3462,-4.6982,1.551;-.7803,-6.0796,-1.0279;1.4516,-6.0798,3.3759;-1.6626,-7.4879,.8044;-.5545,-7.4845,3.0175; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2728.2478302031 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 6.971e-06 Time for diagonalization 0.560 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.535 sec Total time needed 1.108 sec 17 17 8 8 8 7 6 6 6 6 6 6 6 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 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6016,3.7676,1.2074;-3.3067,6.2929,-.0013;.7575,1.1024,.6446;-.9613,.2832,-.528;1.3012,-4.5905,-.9107;2.4325,.1637,3.338;-.2323,2.8058,-2.3166;-1.5197,2.986,-1.5825;-.294,2.5662,-.815;-.0904,1.6458,-3.2707;.5408,4.0331,-2.7384;-2.1093,4.3255,-1.3646;-.2415,1.2022,-.2539;-2.6023,4.7403,-.2054;.9526,-.1823,1.2121;1.6269,-1.1399,.2568;1.7829,.0316,2.4001;1.129,-2.4253,.1274;2.7386,-.736,-.4727;1.7605,-3.3246,-.724;3.3405,-1.6323,-1.3401;2.8637,-2.9281,-1.4649;.8255,-5.3051,.1533;1.4619,-5.3012,1.3887;-.2991,-6.0879,-.0588;.9556,-6.0841,2.4143;-.7869,-6.8753,.9727;-.1678,-6.8731,2.2137;-2.2475,2.1905,-1.7242;.195,3.3211,-.2098;.949,1.3189,-3.3326;-.3993,1.9533,-4.2712;-.6936,.7866,-2.9879;1.6012,3.8,-2.8431;.4519,4.8509,-2.0228;.1874,4.3975,-3.7052;-2.1742,5.0047,-2.2066;-.0013,-.6073,1.5427;.2467,-2.7255,.6793;3.1326,.2664,-.3666;4.204,-1.3265,-1.9155;3.3396,-3.6341,-2.1324;2.3462,-4.6982,1.551;-.7803,-6.0796,-1.0279;1.4516,-6.0798,3.3759;-1.6626,-7.4879,.8044;-.5545,-7.4845,3.0175; 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 4 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6016,3.7676,1.2074;-3.3067,6.2929,-.0013;.7575,1.1024,.6446;-.9613,.2832,-.528;1.3012,-4.5905,-.9107;2.4325,.1637,3.338;-.2323,2.8058,-2.3166;-1.5197,2.9861,-1.5825;-.294,2.5662,-.815;-.0904,1.6458,-3.2707;.5408,4.0331,-2.7384;-2.1093,4.3255,-1.3646;-.2415,1.2022,-.2539;-2.6023,4.7403,-.2054;.9526,-.1823,1.2121;1.6269,-1.1399,.2568;1.7829,.0316,2.4001;1.129,-2.4253,.1274;2.7386,-.736,-.4727;1.7605,-3.3246,-.724;3.3405,-1.6323,-1.3401;2.8637,-2.9281,-1.4649;.8255,-5.3051,.1533;1.4619,-5.3012,1.3887;-.2991,-6.0879,-.0588;.9556,-6.0841,2.4143;-.7869,-6.8753,.9727;-.1678,-6.8731,2.2137;-2.2475,2.1905,-1.7242;.195,3.3211,-.2098;.949,1.3189,-3.3326;-.3993,1.9533,-4.2712;-.6936,.7866,-2.9879;1.6012,3.8,-2.8431;.4518,4.8509,-2.0228;.1874,4.3975,-3.7052;-2.1742,5.0047,-2.2066;-.0013,-.6073,1.5427;.2467,-2.7255,.6793;3.1326,.2664,-.3666;4.204,-1.3265,-1.9155;3.3396,-3.6341,-2.1324;2.3462,-4.6982,1.551;-.7803,-6.0796,-1.0279;1.4516,-6.0798,3.3759;-1.6626,-7.4879,.8044;-.5545,-7.4845,3.0175; 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16.3582 16.4315 16.4680 16.6295 16.8151 17.1239 17.1391 17.2161 17.4048 17.4839 17.6155 17.7310 17.8097 17.9973 18.0980 18.2535 18.4794 18.6019 18.7643 18.8987 18.9945 19.0808 19.3201 19.5019 19.6528 19.8363 19.8945 19.9808 20.0307 20.3207 20.3363 20.4163 20.5467 20.6674 20.8982 20.9954 21.0632 21.1075 21.1703 21.3269 21.4410 21.5844 21.6352 21.7744 21.9088 22.0082 22.0279 22.6389 22.7054 22.8104 22.9083 23.0839 23.1218 23.2761 23.3374 23.4815 23.7457 23.7971 23.9645 24.1079 24.1660 24.2499 24.4427 24.6386 24.8237 24.9842 25.1069 25.3208 25.4238 25.5006 25.8517 25.9424 26.3819 26.4535 26.5905 26.6795 26.7547 26.8113 27.0588 27.2280 27.2591 27.3023 27.4762 27.5867 27.8964 27.9786 28.0681 28.3569 28.4913 28.5262 28.7757 28.8470 29.0183 29.0852 29.2369 29.2749 29.2980 29.4222 29.5037 29.7284 29.9218 29.9822 30.1356 30.2461 30.4928 30.5861 30.8451 30.8785 30.9123 31.0921 31.2349 31.4902 31.6943 31.7198 31.9243 32.0787 32.1422 32.4153 32.4769 32.5993 32.8310 32.9041 33.0130 33.1017 33.2691 33.3229 33.5187 33.6534 33.6820 33.9038 33.9632 34.0326 34.2041 34.4637 34.5161 34.7398 34.8301 35.0397 35.2276 35.3334 35.3671 35.5772 35.8112 35.9568 36.1756 36.2146 36.4689 36.5895 36.7217 36.9500 37.0343 37.1198 37.2197 37.3360 37.4202 37.5648 37.8072 37.8868 37.9307 38.0534 38.1047 38.2240 38.3677 38.4797 38.5882 38.6877 38.7668 38.8910 39.0520 39.1896 39.2220 39.4647 39.6733 39.8301 39.9589 40.1420 40.2651 40.3936 40.6191 40.7088 40.7610 41.0027 41.1786 41.3090 41.4385 41.5498 41.8017 41.8573 41.9996 42.0905 42.1900 42.2974 42.5237 42.6283 42.6860 42.7966 43.0834 43.1222 43.3264 43.5808 43.6555 43.7509 43.8756 43.9926 44.1540 44.2328 44.3579 44.5093 44.5699 44.8686 45.0068 45.1058 45.2816 45.3634 45.6646 45.7092 45.7980 46.0979 46.1401 46.1946 46.3261 46.7287 46.8473 46.8741 47.0125 47.1756 47.3148 47.5313 47.6225 47.8972 48.0375 48.1565 48.3199 48.4266 48.5912 48.8272 49.1752 49.3324 49.3958 49.4842 49.8683 50.1064 50.2195 50.4197 50.4613 50.5951 50.6909 50.8289 50.9168 51.2391 51.3087 51.4895 51.6567 51.9396 51.9823 52.0794 52.2602 52.4759 52.6175 52.6846 52.7563 53.0342 53.3418 53.4839 53.8264 53.9720 54.3430 54.4668 54.6144 54.7292 54.9493 55.0866 55.1182 55.8057 55.9597 55.9900 56.1125 56.3747 56.5127 56.7946 56.8608 56.8973 56.9591 57.0973 57.2792 57.4004 57.7297 57.8206 58.1071 58.4930 58.6840 58.8635 59.0344 59.0903 59.2792 59.3522 59.5082 59.7417 59.8175 59.8878 60.1115 60.2839 60.4907 60.7635 61.2511 61.5500 61.6169 61.7383 62.2435 62.3611 62.6813 62.8728 63.0312 63.2558 63.4026 63.5291 63.6168 63.8962 64.0042 64.1969 64.3256 64.5993 64.7135 64.8260 65.0641 65.1356 65.4357 65.6706 65.9685 66.0952 66.2579 66.5163 66.6499 66.9759 67.0527 67.2047 67.3527 67.4287 67.6318 67.6826 68.0386 68.2335 68.3351 68.4923 68.7496 69.0015 69.0796 69.4507 69.7034 69.9260 70.2659 70.7303 71.0840 71.2853 71.5222 71.7421 71.9704 72.0982 72.2011 72.6677 73.0074 73.4167 73.4711 73.7213 73.8141 74.0744 74.4346 74.6480 74.7922 75.0099 75.0480 75.3162 75.6358 75.8597 75.9514 76.1872 76.2795 76.3825 76.5394 76.6918 76.9207 77.0693 77.2010 77.4836 77.5750 77.6774 77.9042 78.0238 78.1881 78.2743 78.5447 78.6338 78.7271 78.8231 79.0003 79.1201 79.2618 79.4086 79.6344 79.6707 79.7715 79.9558 80.0567 80.1154 80.4875 80.5209 80.5758 80.8377 80.8497 81.1785 81.4184 81.4462 81.5539 81.7714 81.8681 82.0661 82.1086 82.2790 82.3783 82.4592 82.4928 82.8377 82.9529 83.0838 83.1291 83.3819 83.7253 83.8146 83.9661 84.0444 84.2032 84.3260 84.4393 84.6753 84.7530 84.7787 84.9831 85.0574 85.2296 85.3087 85.3987 85.5533 85.6795 85.7326 85.7987 86.0076 86.0534 86.1394 86.2313 86.3590 86.5268 86.5901 86.8540 87.0247 87.0898 87.4964 87.5637 87.6895 87.7870 88.0581 88.2007 88.3820 88.5257 88.5818 88.5963 88.7025 88.8064 88.9463 89.1075 89.1326 89.2239 89.3168 89.4427 89.5114 89.7509 89.9994 90.0753 90.1232 90.1755 90.4081 90.5725 90.7052 90.7904 90.8619 90.9211 91.1711 91.4469 91.5476 91.7953 91.9671 91.9831 92.2615 92.3880 92.5134 92.5983 92.7243 92.8045 92.9473 93.0304 93.1383 93.1961 93.3451 93.4014 93.5621 93.6199 93.6400 93.7727 94.0597 94.2121 94.3018 94.4190 94.6510 94.9094 94.9952 95.0264 95.1651 95.2305 95.2866 95.5034 95.6249 95.8513 95.9113 96.1169 96.1792 96.3156 96.5119 96.6628 96.6908 96.8995 97.0790 97.1904 97.3516 97.4205 97.4906 97.6833 97.8455 97.9202 98.0094 98.2013 98.2928 98.3512 98.5027 98.7892 98.8339 98.9863 99.1711 99.5093 99.6834 99.8700 99.9651 100.2548 100.4672 100.6612 100.7028 100.9360 101.2173 101.4929 101.5836 101.8404 102.0712 102.1322 102.2918 102.4347 102.6287 102.9927 103.2053 103.6188 103.7157 104.0213 104.1242 104.3590 104.5869 104.6396 104.7671 104.9434 105.1557 105.2477 105.2860 105.4512 105.5647 105.6222 105.8400 105.9001 106.0101 106.0632 106.2190 106.3762 106.3999 106.8314 106.8948 107.0077 107.1771 107.3133 107.4060 107.5709 107.7463 108.0350 108.1039 108.2588 108.4128 108.6330 108.8075 109.0336 109.1706 109.5733 109.8683 109.9876 110.0769 110.2811 110.4768 110.6516 110.7078 110.7773 110.9240 110.9929 111.1886 111.3387 111.5795 112.0001 112.1448 112.2036 112.3343 112.4150 112.7092 112.9129 113.0311 113.1840 113.3580 113.4790 113.7485 113.8826 114.0007 114.1846 114.2776 114.4767 114.8704 114.9848 115.0694 115.1098 115.2774 115.4521 115.7881 115.9939 116.0639 116.1342 116.2495 116.3532 116.7279 116.7443 117.0058 117.0274 117.1795 117.3760 117.4998 117.5834 117.6635 117.9206 117.9573 118.0409 118.1905 118.3975 118.4983 118.5681 118.7396 118.8168 119.1227 119.3075 119.4121 119.7941 119.9750 120.0373 120.0987 120.3185 120.4866 120.5834 120.8714 120.9577 121.3642 121.5048 121.7501 121.8778 122.0597 122.0888 122.4828 122.6484 122.7608 122.9831 123.3468 123.5501 123.9616 124.3203 124.8040 125.1120 125.2850 125.5384 125.6828 126.1332 126.3235 126.5171 126.8571 127.0970 127.4001 127.7584 127.8805 128.0049 128.2265 128.5455 128.8349 129.0176 129.0399 129.1865 129.6336 129.7814 129.8736 129.9860 130.1164 130.4198 130.5354 130.6308 131.0499 131.1531 131.3247 131.6617 131.7548 131.9908 132.0896 132.3957 132.7272 132.8194 133.0021 133.1975 133.6839 133.7406 133.8936 133.9882 134.3366 134.7093 135.0432 135.1103 135.5406 135.7829 136.2907 136.5076 137.0452 137.3023 137.7545 137.8597 137.9785 138.1215 138.3727 138.5354 138.8613 139.1463 139.4493 139.9403 140.1127 140.8637 141.1057 141.2090 141.6042 141.7491 142.4019 142.9145 143.3078 143.4991 143.7439 144.0237 144.0987 144.1773 144.2849 144.3668 144.5751 145.0305 145.3290 145.3659 145.5796 145.7968 146.0327 146.0901 146.7542 147.0404 147.3676 147.5724 147.7456 147.9890 148.2191 148.2480 148.3783 148.8137 149.1022 149.5402 149.6347 149.7471 150.1054 150.2512 150.6737 150.9364 151.6680 151.8569 152.1135 152.3333 152.5372 152.9909 153.5178 153.8680 154.2990 154.6175 154.9051 155.5309 155.6256 155.8493 156.1513 156.7136 156.8334 157.1580 157.1760 158.0185 158.5074 158.9670 159.0725 159.2064 159.5947 160.2149 160.5426 161.0371 161.2922 161.9166 162.2926 162.5510 163.3460 164.1761 165.6951 166.9210 167.9317 169.1409 170.2311 171.6030 172.3270 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