Orca 4.2.1 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 Cl Cl O N N 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 1 1 2 3 3 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 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1654.7823119722 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.278e-06 Time for diagonalization 0.360 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.544 sec 17 17 8 7 7 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 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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9.8230 10.1225 10.1807 10.3337 10.3953 10.4677 10.5932 10.7458 10.9106 11.0323 11.2077 11.3275 11.4938 11.6517 11.8006 11.9433 11.9485 12.0945 12.1625 12.2494 12.3236 12.5187 12.6959 12.9417 12.9686 13.1798 13.2795 13.4221 13.4550 13.6307 13.6935 13.7896 14.0475 14.1149 14.1765 14.2615 14.3349 14.5154 14.7045 14.7217 14.9484 15.0170 15.2379 15.3840 15.5656 15.7445 15.8471 16.1305 16.1960 16.3351 16.4722 16.7129 16.7325 16.9142 17.0322 17.1254 17.3922 17.5805 17.6385 17.8137 18.0432 18.1972 18.3592 18.3908 18.5014 18.7591 19.0177 19.2114 19.5006 19.5668 19.9267 20.0710 20.2746 20.4898 20.5530 20.7100 21.0047 21.1516 21.4974 21.5278 21.6702 21.8438 21.9983 22.2364 22.3816 22.7416 22.7769 23.0365 23.1166 23.2882 23.3290 23.6662 23.7097 23.9276 23.9995 24.1057 24.7868 24.8197 25.2635 25.4123 25.6490 25.9477 26.1618 26.2808 26.4610 27.0161 27.1593 27.4246 27.6912 27.8306 28.1504 28.4152 28.5270 28.7279 28.8354 29.0628 29.1836 29.3302 29.5991 29.9116 29.9806 30.1581 30.2594 30.3829 30.6304 30.8438 30.9876 31.0717 31.2337 31.4995 31.7469 31.8670 32.2234 32.3876 32.6433 32.8064 32.8636 33.0164 33.2272 33.4004 33.5797 33.8354 34.0397 34.2660 34.7811 34.9263 34.9984 35.6448 35.6718 35.7077 35.9970 36.2379 36.3447 36.6343 36.9047 37.0490 37.1592 37.3512 37.5625 37.7400 37.9439 38.0030 38.2283 38.3839 38.5013 38.9975 39.0628 39.1804 39.4027 39.4361 39.6879 40.0069 40.3644 40.4090 40.7266 40.9625 41.1977 41.4326 41.6489 41.8766 42.1107 42.4005 42.5272 42.5722 43.0034 43.1745 43.3540 43.5273 43.6583 43.7721 43.9983 44.0641 44.3705 44.4254 44.6274 44.6855 44.8257 45.0833 45.2432 45.4550 45.6813 46.0062 46.2601 46.3881 46.6313 46.7564 47.0231 47.4300 47.7748 47.8784 48.0143 48.1427 48.6036 48.9369 49.0788 49.1249 49.3234 49.3937 49.8140 50.1481 50.5533 50.6070 51.0784 51.1299 51.1722 51.2787 51.6698 51.8330 52.0202 52.2619 52.4631 52.5315 52.7254 53.0806 53.5494 53.9842 54.0905 54.3984 54.6345 54.7928 54.9082 55.3627 55.8326 56.1322 56.2095 56.4947 56.7865 57.0583 57.6108 57.7567 57.9706 58.0957 58.2241 58.3628 58.8019 59.1006 59.1897 59.3100 59.6482 59.7849 59.9778 60.6815 60.7962 60.9333 61.2370 61.5548 61.7839 62.3696 62.5988 62.6877 63.1486 63.2776 63.5121 63.7975 64.1445 64.2068 64.3962 64.6939 64.8350 65.1097 65.3069 65.4059 65.6477 65.9217 66.0524 66.3038 66.3679 66.7342 67.4746 67.6629 67.7707 68.1617 68.4678 69.0465 69.1839 69.3293 69.9190 70.8961 71.0468 71.4707 72.1017 72.4573 72.8619 73.1836 73.6539 73.8502 74.1355 74.2522 74.7008 74.7674 75.3897 75.7304 75.9109 76.0035 76.1340 76.3086 76.7170 76.8280 77.0278 77.7464 77.9590 78.2386 78.4354 78.5858 78.9331 79.2235 79.3201 79.3841 79.5310 79.6883 79.8861 80.0258 80.1945 80.3254 80.6349 80.8204 81.1573 81.2010 81.4404 81.7018 81.9099 81.9368 82.1418 82.3028 82.4011 82.7340 82.7573 83.0280 83.2230 83.5237 83.7272 83.8535 84.0392 84.0780 84.2091 84.3687 84.5498 84.7619 84.8674 85.0580 85.4391 85.6806 85.7800 86.0082 86.2795 86.4850 86.8677 87.0771 87.1492 87.2737 87.5710 87.9337 88.0416 88.2737 88.5608 88.6699 88.7737 89.0375 89.2673 89.3656 89.3775 89.8272 89.8617 90.0900 90.1235 90.3151 90.5981 90.6791 90.9704 91.2263 91.2762 91.7323 91.8562 91.9733 92.0819 92.4038 92.5787 92.6981 92.8917 93.0035 93.3499 93.5166 94.0194 94.1030 94.1998 94.4856 94.5528 94.7864 94.8391 95.2194 95.4849 95.7647 96.0393 96.2320 96.4485 96.6594 96.9113 96.9761 97.0832 97.5930 97.6659 97.8481 97.8668 98.4254 98.5265 98.7881 99.0706 99.3424 99.4539 99.7012 100.1738 100.3437 100.4516 100.6389 100.7862 101.4610 101.5592 101.8052 101.9574 102.1306 102.8287 102.9529 103.1085 103.3170 103.4040 103.5302 103.7071 103.9885 104.2536 104.4005 104.7809 104.8106 104.9281 105.2006 105.6652 105.7627 105.9027 106.0841 106.4600 106.5626 106.7662 107.1817 107.5000 107.5657 107.6540 107.7911 108.0091 108.5629 108.7876 108.8719 109.0139 109.2985 109.4409 109.5953 109.7706 110.1251 110.4379 110.4770 110.7765 110.9999 111.1245 111.3183 111.7261 111.8159 111.9968 112.4523 112.5949 112.7148 112.9126 113.3298 113.7104 113.8152 114.2963 114.4805 114.7380 114.9373 115.3799 115.5883 115.7724 116.0256 116.1580 116.4364 116.6246 116.7417 116.8486 117.3994 117.7581 117.9844 118.1814 118.2476 118.6824 119.0146 119.2014 119.3022 119.4708 120.0912 120.3495 120.5226 120.9381 121.0602 121.5497 121.6496 121.7172 122.2003 122.6129 122.9338 123.2430 123.6832 123.8907 124.3114 124.5277 124.8574 125.4130 125.7254 125.9769 126.6110 126.8867 127.2067 127.6647 128.2231 128.6967 128.8294 128.9756 129.7387 129.9344 130.1081 130.2073 131.0133 131.2497 131.5504 131.8271 132.0943 132.3638 132.6948 133.2056 133.5097 133.6902 133.7945 134.4649 134.8536 134.8602 135.1535 135.3031 135.8964 136.0642 136.1761 136.4492 136.6621 137.5424 137.7637 138.3882 138.6935 139.0264 139.2575 139.5731 139.7801 140.6097 141.1943 141.5820 141.7494 142.3245 142.8462 143.0348 143.1111 143.6199 144.0065 144.3586 144.7018 144.9285 145.1307 145.9011 146.1541 146.6191 146.9287 147.3253 147.3958 147.7963 148.0500 148.7866 149.0587 149.1540 150.0777 150.3479 150.7225 151.2671 151.4214 151.6587 152.2031 152.7358 153.3789 153.6788 153.8708 153.9885 154.7686 154.8483 155.2743 155.7258 156.0288 156.3650 156.8643 157.1065 158.1394 158.3945 159.0977 159.4487 160.3735 161.8406 162.3275 163.2428 164.3772 164.8844 165.3895 167.5394 168.0231 169.6371 171.6326 174.2157 174.5416 175.5623 176.0875 178.1270 186.3469 188.5160 190.8033 196.3807 202.6097 206.7169 221.2974 222.3771 222.7016 223.1534 223.6127 224.1357 227.0560 227.5816 228.9147 230.0981 294.5727 295.0337 297.1160 299.1637 312.1952 312.9026 611.5415 622.3700 628.2366 630.5199 631.8732 633.8202 634.9925 636.5581 637.7399 643.2486 645.4546 645.8625 647.5805 651.5090 713.1070 715.7882 883.6321 906.2119 1213.9832 -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 32 Cl Cl O N N 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 -0.073573 -0.066164 -0.348399 -0.031064 -0.310912 0.230801 -0.155948 0.051896 -0.036894 -0.202831 -0.124370 0.040471 0.044175 -0.126587 -0.132042 0.085059 -0.110202 -0.147603 -0.200164 0.098978 0.127069 0.123974 0.136837 0.142743 0.127052 0.084396 0.091569 0.115823 0.127219 0.123514 0.114873 0.109202 0.091103 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 Cl Cl O N N 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 17.0736 17.0662 8.3484 7.0311 7.3109 5.7692 6.1559 5.9481 6.0369 6.2028 6.1244 5.9595 5.9558 6.1266 6.1320 5.9149 6.1102 6.1476 6.2002 0.9010 0.8729 0.8760 0.8632 0.8573 0.8729 0.9156 0.9084 0.8842 0.8728 0.8765 0.8851 0.8908 0.9089 17.0000 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0736 -0.0662 -0.3484 -0.0311 -0.3109 0.2308 -0.1559 0.0519 -0.0369 -0.2028 -0.1244 0.0405 0.0442 -0.1266 -0.1320 0.0851 -0.1102 -0.1476 -0.2002 0.0990 0.1271 0.1240 0.1368 0.1427 0.1271 0.0844 0.0916 0.1158 0.1272 0.1235 0.1149 0.1092 0.0911 1.2571 1.2391 1.9580 3.2806 3.1313 3.7115 3.8623 3.4661 4.0169 3.9754 3.8853 4.0555 3.9351 4.0474 4.0279 3.9403 4.0793 3.8015 3.9499 1.0156 1.0142 1.0096 1.0291 1.0051 1.0130 0.9980 0.9956 1.0221 1.0113 1.0103 1.0079 1.0091 1.0138 1.2571 1.2391 1.9580 3.2806 3.1313 3.7115 3.8623 3.4661 4.0169 3.9754 3.8853 4.0555 3.9351 4.0474 4.0279 3.9403 4.0793 3.8015 3.9499 1.0156 1.0142 1.0096 1.0291 1.0051 1.0130 0.9980 0.9956 1.0221 1.0113 1.0103 1.0079 1.0091 1.0138 -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 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0924 1.0231 0.9190 0.9496 0.8705 1.1415 1.2323 1.6905 1.3638 0.8604 0.8669 1.0252 1.0221 0.9976 1.3105 1.3074 1.4334 1.4718 0.9715 1.6522 0.9598 0.9724 0.9366 1.0021 0.9819 1.3957 0.9585 1.3962 0.9711 0.9893 1.8867 0.9764 0.9908 1.0015 0 8 1 15 2 5 2 12 3 6 3 10 3 11 4 11 4 16 5 6 5 7 5 19 6 20 6 21 7 8 7 9 8 13 9 14 9 22 10 16 10 23 11 24 12 17 12 25 12 26 13 15 13 27 14 15 14 28 16 29 17 18 17 30 18 31 18 32 -0.017842690 -1647.101703907014 -19.51185 20.81883 1.30698 11.02383 -10.68816 0.33567 4.52146 -4.76212 -0.24066 1.37069 3.48401