Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 14s9p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s5p3d1f 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 O N N N 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 C C C C C C H H H H Cl H 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 4 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/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 1300 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 973 ENuc 2003.9443540038 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 5.818e-06 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.208 sec Total time needed 0.591 sec 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 1 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/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 8 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1359.59295784 2003.94435400 -3363.53731184 -5838.72545467 2475.18814283 -2714.58408057 1354.99112274 2.00339621 83.999990679425 83.999990679425 167.999981358850 -109.833048840922 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 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66.1151 66.4319 66.5577 66.6795 66.8451 67.1834 67.3409 67.7402 67.8650 68.2428 68.7466 68.9641 69.4063 69.6598 69.8244 70.1426 70.3597 70.8283 71.1413 71.7100 72.1128 72.4453 72.7420 72.7793 73.1200 73.2928 73.7204 73.7868 74.1290 74.3477 74.5348 74.8197 74.9788 75.3760 75.4901 75.7117 75.8945 75.9506 76.4264 76.7810 76.9262 77.0258 77.1679 77.4166 77.6443 77.9315 78.0910 78.3172 78.3635 78.4825 78.7558 78.8156 79.2674 79.4235 79.6342 79.7169 79.8708 79.9473 80.3338 80.4854 80.6640 81.0435 81.0990 81.1748 81.3844 81.4838 81.7719 81.8657 82.0433 82.2284 82.2941 82.4577 82.6010 82.8722 82.9570 83.0924 83.3278 83.3517 83.5467 83.6214 83.9247 84.1588 84.2499 84.4961 84.7156 84.7830 84.8874 85.3005 85.3240 85.4700 85.5669 85.7418 85.7925 86.0916 86.1347 86.2968 86.5217 86.7300 86.8549 87.1136 87.1918 87.2923 87.5829 87.7540 87.8810 88.0397 88.1416 88.2351 88.4825 88.7561 88.8840 89.0832 89.2201 89.3362 89.4489 89.5642 89.9151 90.0167 90.1087 90.2209 90.4197 90.5153 90.6876 90.7440 90.8356 91.0256 91.3276 91.4769 91.6909 91.8483 91.9132 92.1528 92.2392 92.4108 92.5482 92.6336 92.7922 92.9554 93.2219 93.3437 93.6282 93.6400 93.7176 93.9910 94.2205 94.3373 94.4991 94.8533 94.9490 95.1160 95.2108 95.3182 95.5390 95.6599 95.8410 96.0870 96.1415 96.3537 96.5276 96.7217 96.7744 97.4411 97.4672 97.5433 97.7098 97.7717 97.9266 98.0840 98.3338 98.4443 98.5769 98.7407 99.0414 99.1291 99.3239 99.6511 99.7567 99.9490 100.1603 100.3066 100.4214 100.6588 100.6806 100.8224 100.9131 100.9837 101.2423 101.5016 101.7317 102.0040 102.0802 102.4676 102.5391 102.6217 102.8604 103.1908 103.3462 103.4980 103.5209 103.6257 103.6896 104.0248 104.1399 104.3897 104.4423 104.6607 104.8777 104.9825 105.1970 105.3171 105.5470 105.6845 105.9023 106.0644 106.3293 106.6070 106.7786 106.8514 107.0758 107.2375 107.3443 107.5672 107.6299 107.7469 108.2503 108.3216 108.4026 108.4837 108.5811 108.9700 109.0468 109.3599 109.5642 109.6600 109.8146 109.9722 110.1354 110.3123 110.6098 110.7781 111.1988 111.2503 111.3278 111.3712 111.6387 111.8683 112.3083 112.5837 112.6758 112.7543 112.8011 113.1750 113.3121 113.5622 113.7986 113.8234 114.0317 114.2703 114.4601 114.5976 114.8351 114.8718 115.1447 115.3016 115.5782 115.8393 116.0338 116.1788 116.3769 116.4465 116.6207 116.8071 117.1054 117.3220 117.3801 117.7428 117.8032 117.9870 118.1689 118.3532 118.6027 118.9530 119.0081 119.2205 119.2478 119.4604 119.5854 119.7618 120.0076 120.1632 120.4104 120.4131 120.5308 120.8444 120.9247 121.0918 121.2465 121.5825 121.6826 121.9412 122.3290 122.5318 122.9862 123.3822 123.5546 123.6706 123.8841 124.2105 124.3640 124.6360 124.8759 125.1387 125.5677 125.7892 125.8318 126.2626 126.3153 126.7818 127.2356 127.5126 127.7534 127.7824 128.1141 128.3901 128.7567 128.8534 129.1997 129.2841 129.4606 129.7056 129.8695 130.1145 130.4267 130.6422 130.7984 131.0113 131.3253 131.4317 131.6712 131.6915 131.8836 132.1242 132.3708 132.5787 132.7197 133.1096 133.4304 133.4951 133.7716 133.8649 134.0384 134.2985 134.6670 134.9558 135.1650 135.6359 135.6963 135.8640 136.1766 136.7048 136.9103 137.0856 137.3433 137.7513 137.7886 138.0862 138.2275 138.4228 138.7678 138.8236 139.1673 139.5335 139.6960 140.1554 140.4053 140.5148 140.6113 140.7086 141.0862 141.2918 141.6478 141.9799 142.3589 142.4007 142.5995 142.8817 143.2705 143.5631 143.8238 144.3355 144.5933 144.7584 145.3222 145.4384 145.5487 145.6632 145.9914 146.3292 146.4181 147.1734 147.3532 147.5584 147.7966 147.9502 148.1132 148.3616 148.6274 148.7574 148.7960 149.4667 149.6520 149.8571 150.2271 150.5159 150.6905 150.7145 151.1738 151.3860 151.9259 152.1561 152.5984 153.0820 153.3288 153.4906 154.0322 154.1140 154.4603 154.8861 155.1105 155.3920 155.8028 156.0331 156.3860 156.9579 157.0799 157.5019 157.5294 157.8608 158.0612 158.3092 158.6370 158.7521 159.3691 159.8264 159.9507 160.3292 160.3659 160.7051 161.2543 161.6716 161.8498 162.3875 162.6182 163.3016 165.2810 167.0855 167.7280 169.7382 171.2601 171.6812 172.4322 176.4179 178.2539 181.8591 183.4424 186.5554 187.1564 188.9430 193.0031 196.8085 197.4009 205.1895 210.2569 221.6830 223.0469 223.5662 227.2855 229.7400 294.9621 297.4994 312.6892 617.0229 624.2538 627.5575 630.3814 632.3176 634.7786 635.1295 637.3471 638.4793 640.6732 642.5454 644.9792 645.5360 648.6386 649.5004 651.3175 656.0065 713.1307 879.3366 884.2266 903.4126 1212.1406 -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 33 34 35 36 37 38 39 40 41 O N N N 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 C C C C C C H H H H Cl H -0.367600 0.141203 -0.302996 -0.338895 0.235391 0.647765 -0.289875 -0.391289 -0.072793 -0.296745 -0.368276 -0.333605 -0.019795 0.020923 0.059148 0.078126 0.083225 0.084631 0.098849 0.143826 0.125651 0.098999 0.103761 0.091522 0.098350 0.078091 0.108848 0.208672 0.145033 0.130158 -0.020988 0.124156 -0.170647 -0.157826 -0.166777 -0.152029 0.123675 0.145118 0.128987 0.122263 -0.079935 0.103700 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 O N N N 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 C C C C C C H H H H Cl H 8.3676 6.8588 7.3030 7.3389 5.7646 5.3522 6.2899 6.3913 6.0728 6.2967 6.3683 6.3336 6.0198 5.9791 5.9409 0.9219 0.9168 0.9154 0.9012 0.8562 0.8743 0.9010 0.8962 0.9085 0.9016 0.9219 0.8912 0.7913 0.8550 0.8698 6.0210 5.8758 6.1706 6.1578 6.1668 6.1520 0.8763 0.8549 0.8710 0.8777 17.0799 0.8963 8.0000 7.0000 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 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 17.0000 1.0000 -0.3676 0.1412 -0.3030 -0.3389 0.2354 0.6478 -0.2899 -0.3913 -0.0728 -0.2967 -0.3683 -0.3336 -0.0198 0.0209 0.0591 0.0781 0.0832 0.0846 0.0988 0.1438 0.1257 0.0990 0.1038 0.0915 0.0984 0.0781 0.1088 0.2087 0.1450 0.1302 -0.0210 0.1242 -0.1706 -0.1578 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0.1103 1.6104 1.6001 1.3507 0.9510 0.9477 0.8643 0.9133 0.8083 0.7146 0.9253 1.0009 1.0246 0.9560 0.1198 1.8819 0.9954 1.0111 1.0136 1.0098 0.9974 0.9878 0.9959 0.9930 0.9889 0.9961 0.9198 0.9839 0.9666 0.9810 1.3742 1.3732 1.3918 1.3984 1.0044 1.4574 0.9831 1.4679 0.9769 0.9744 0.9722 0 5 0 27 1 2 1 9 1 13 2 13 2 14 3 13 3 14 4 5 4 6 4 10 4 11 5 7 5 9 6 8 6 15 6 16 7 8 7 9 7 12 8 17 8 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 12 30 12 41 13 28 14 29 30 32 30 33 31 34 31 35 31 40 32 35 32 36 33 34 33 37 34 38 35 39 -0.025927868 -1359.618885703348 37.06228 -35.49644 1.56583 3.75595 -2.81537 0.94058 1.65674 -1.46276 0.19398 1.83689 4.66899