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 Cl O O N 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 1 2 2 3 3 3 3 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 5 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:5.0773,-1.109,.1505;-1.0065,3.8219,-1.0808;-2.7632,3.4416,.0923;-1.6826,-.592,.037;-3.1756,.9536,.9391;2.9165,-1.6912,-1.1779;-1.7303,3.0275,-.4683;-.7513,-.9425,-1.0167;-1.8224,-1.6093,1.0845;-2.0968,.6867,.2049;.7043,-.949,-.6198;-2.5612,-2.8616,.6511;1.2155,-.2784,.485;1.609,-1.6475,-1.4076;-1.3576,1.7223,-.4139;2.5748,-.3189,.743;-4.3024,.0783,1.1892;3.3675,-1.0394,-.1328;-.9035,-.2821,-1.871;-1.0177,-1.9367,-1.3795;-.8167,-1.8885,1.4105;-2.2932,-1.1682,1.9576;-2.6326,-3.5412,1.5001;-3.5717,-2.6489,.3053;-2.0375,-3.3944,-.1424;-3.3614,1.9462,1.0127;.5716,.2748,1.1574;1.2608,-2.2003,-2.2732;-.4088,1.5269,-.8805;2.9968,.1929,1.5959;-4.3968,-.6825,.4188;-5.2039,.6855,1.1662;-4.2534,-.4081,2.1626; 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 1049 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 779 ENuc 1443.3764781153 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 2.621e-05 Time for diagonalization 0.228 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.352 sec 17 8 8 7 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 1 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:5.0773,-1.109,.1505;-1.0065,3.8219,-1.0808;-2.7632,3.4416,.0923;-1.6826,-.592,.037;-3.1756,.9536,.9391;2.9165,-1.6912,-1.1779;-1.7303,3.0275,-.4683;-.7513,-.9425,-1.0167;-1.8224,-1.6093,1.0845;-2.0968,.6867,.2049;.7043,-.949,-.6198;-2.5612,-2.8616,.6511;1.2155,-.2784,.485;1.609,-1.6475,-1.4076;-1.3576,1.7223,-.4139;2.5748,-.3189,.743;-4.3024,.0783,1.1892;3.3675,-1.0394,-.1328;-.9035,-.2821,-1.871;-1.0177,-1.9367,-1.3795;-.8167,-1.8885,1.4105;-2.2932,-1.1682,1.9576;-2.6326,-3.5412,1.5001;-3.5717,-2.6489,.3053;-2.0375,-3.3944,-.1424;-3.3614,1.9462,1.0127;.5716,.2748,1.1574;1.2608,-2.2003,-2.2732;-.4088,1.5269,-.8805;2.9968,.1929,1.5959;-4.3968,-.6825,.4188;-5.2039,.6855,1.1662;-4.2534,-.4081,2.1626; 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 cpcm smd true smdsolvent "WATER" 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:5.0773,-1.109,.1505;-1.0065,3.8219,-1.0808;-2.7632,3.4416,.0923;-1.6826,-.592,.037;-3.1756,.9536,.9391;2.9165,-1.6912,-1.1779;-1.7303,3.0275,-.4683;-.7513,-.9425,-1.0167;-1.8224,-1.6093,1.0845;-2.0968,.6867,.2049;.7043,-.949,-.6198;-2.5612,-2.8616,.6511;1.2155,-.2784,.485;1.609,-1.6475,-1.4076;-1.3576,1.7223,-.4139;2.5748,-.3189,.743;-4.3024,.0783,1.1892;3.3675,-1.0394,-.1328;-.9035,-.2821,-1.871;-1.0177,-1.9367,-1.3795;-.8167,-1.8885,1.4105;-2.2932,-1.1682,1.9576;-2.6326,-3.5412,1.5001;-3.5717,-2.6489,.3053;-2.0375,-3.3944,-.1424;-3.3614,1.9462,1.0127;.5716,.2748,1.1574;1.2608,-2.2003,-2.2732;-.4088,1.5269,-.8805;2.9968,.1929,1.5959;-4.3968,-.6825,.4188;-5.2039,.6855,1.1662;-4.2534,-.4081,2.1626; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1893 GEPOL Volume 1876.1135 GEPOL Surface-area 1046.4861 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1257.86050390 1443.37647812 -2701.23698201 -4585.38540332 1884.14842131 -0.05626574 -2511.72809774 1253.86759384 2.00318448 71.000094443777 71.000094443777 142.000188887553 -97.129022177200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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41.8884 42.0205 42.1717 42.5073 42.5333 42.7867 43.0405 43.1495 43.2628 43.2906 43.4987 43.6620 44.0419 44.3219 44.5100 44.5639 44.8185 44.9113 45.1474 45.3426 45.5148 45.6920 46.0402 46.2175 46.5665 46.6486 46.8495 46.9677 47.3968 47.6127 47.8709 48.2460 48.5202 48.6376 49.0704 49.1654 49.3060 49.7159 49.9592 50.1634 50.2936 50.4762 50.6349 50.9339 51.3262 51.6990 51.7574 51.8068 52.2591 52.4625 52.7052 52.8010 52.9951 53.3226 53.8932 54.0528 54.2499 54.6239 54.9015 55.3746 55.7159 56.0560 56.4960 56.8125 57.0181 57.2095 57.6626 57.8182 57.9932 58.2214 58.5741 58.7372 59.3985 59.5533 59.8117 59.9853 60.1912 60.2967 60.6484 60.9615 61.5155 62.0382 62.1979 62.4096 62.5654 62.8061 63.2116 63.5266 63.8173 64.0862 64.2457 64.7717 65.0254 65.2017 65.4353 65.7576 65.9872 66.2780 66.5269 67.2118 67.4989 67.8058 68.0063 68.5331 69.1670 69.8634 70.1243 70.4882 70.7641 70.9063 71.4544 71.7935 72.3133 72.6374 73.0671 73.3139 73.6865 73.7993 74.0081 74.3491 74.6980 74.9574 75.4384 75.6021 75.7014 75.9180 76.3452 76.5555 76.7746 77.3400 77.6164 77.7465 77.8528 77.9266 78.4307 78.5832 78.7790 79.2038 79.4748 79.7284 79.9445 80.0414 80.1326 80.4197 80.5659 80.7956 81.2735 81.3039 81.5877 81.7309 81.7915 82.1547 82.4817 82.6325 82.8447 83.0334 83.2359 83.2854 83.3845 83.7398 83.9101 84.0420 84.3512 84.5415 84.7216 85.1381 85.3530 85.4905 85.6938 85.8975 86.1826 86.3453 86.5576 86.7728 87.0088 87.0313 87.1190 87.5872 87.9872 88.0882 88.2760 88.5782 88.7274 88.8740 88.9780 89.2561 89.5921 89.7015 89.7637 90.0997 90.2537 90.3690 90.5752 90.7646 90.8410 91.0452 91.3828 91.5527 91.8772 92.0664 92.3833 92.4479 92.9235 93.1203 93.5050 93.6582 93.7611 94.0980 94.2977 94.6056 94.8303 94.9990 95.2098 95.6478 95.9210 96.0546 96.2849 96.3832 96.6368 96.8438 96.9200 97.0485 97.3577 97.6825 97.7581 98.1928 98.3768 98.6698 98.8739 99.1125 99.3523 99.6552 99.8658 100.0988 100.5541 100.8818 100.9081 101.1072 101.4850 101.7540 102.0892 102.4970 102.6754 102.8536 103.2175 103.2517 103.5670 103.6495 103.8552 104.3474 104.8309 104.8980 105.2916 105.6289 105.7712 105.8067 106.0773 106.1738 106.3894 106.6678 107.1518 107.5311 107.6529 107.7291 108.2814 108.6939 108.8478 108.9480 109.3171 109.8001 109.9556 110.2909 110.3236 110.4364 110.9954 111.2668 111.3956 111.4794 111.6265 111.9854 112.2017 112.3611 112.5847 112.7458 112.9680 113.0852 113.4585 113.5305 114.0413 114.3974 114.4408 114.6766 114.7849 115.1688 115.4706 115.5734 115.7989 116.0583 116.2667 116.6398 116.9169 117.0080 117.2398 117.4005 117.8418 117.9399 118.1564 118.5352 118.6782 119.0017 119.4881 119.8371 119.9871 120.8147 120.8314 121.0040 121.1489 121.5507 121.5606 121.9621 122.0750 122.2935 122.5388 122.8393 123.3728 123.6121 124.0048 124.1645 124.6908 125.1223 125.4505 125.6163 125.8271 126.3393 126.9495 127.1019 127.2004 127.4250 127.8034 128.2846 129.0109 129.4175 129.8424 129.9396 130.2671 130.7100 131.1345 131.3285 131.5465 131.6964 131.9463 132.0816 132.3069 132.4545 133.0576 133.6110 133.8443 134.1233 134.3868 135.0825 135.1871 135.4076 135.8612 136.1594 136.4545 136.7174 136.9896 137.1336 137.5061 137.6316 138.2463 138.7616 138.8596 139.2512 139.6575 139.9741 140.5128 140.6335 141.1576 141.4239 141.5434 141.7062 142.1221 142.4712 142.6949 142.8416 143.0647 143.2937 143.5898 143.9465 144.3119 144.7135 144.8744 145.1767 145.4246 145.7644 145.8941 146.2509 146.7244 146.7842 147.2755 147.4029 147.9540 148.2414 148.6820 148.9283 149.1706 149.3709 149.5145 149.8384 150.2133 150.2810 150.6798 150.7152 151.1032 151.6186 151.8924 152.3088 152.4071 153.1708 153.4429 153.5102 154.0138 154.0459 154.1473 154.7790 154.9145 156.0492 156.0839 156.5908 156.9569 157.2624 157.5291 157.8417 158.0955 158.3343 158.6656 159.5468 159.6964 159.9919 160.1137 160.6112 161.1452 161.9472 162.7166 162.9435 163.3352 165.2033 165.8472 167.3740 167.5498 168.2011 169.5173 173.1779 173.4653 174.1231 174.9475 175.5537 176.6326 176.9106 178.1221 179.6967 184.6350 187.1659 188.5392 189.0715 189.5311 192.1984 198.3524 200.9364 203.9342 208.1672 210.6113 221.5460 222.7175 223.3325 226.5788 228.7761 294.7798 296.7236 311.9717 621.4028 628.4069 634.3180 635.7550 639.1061 640.6618 641.3000 642.2442 646.1844 647.5928 649.2309 707.8966 886.4898 888.2240 899.9114 908.5708 1201.6334 1204.7985 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 O O N 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 -0.092484 -0.550977 -0.533431 -0.111588 -0.214135 -0.335955 0.502564 -0.009592 -0.048257 0.288765 -0.012203 -0.259692 -0.138067 -0.022829 -0.248233 -0.169423 -0.153106 0.194979 0.137012 0.134204 0.114158 0.119833 0.097894 0.087389 0.092257 0.197990 0.164048 0.136248 0.128638 0.149972 0.122121 0.125227 0.106673 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 O O N 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 17.0925 8.5510 8.5334 7.1116 7.2141 7.3360 6.4974 6.0096 6.0483 5.7112 6.0122 6.2597 6.1381 6.0228 6.2482 6.1694 6.1531 5.8050 0.8630 0.8658 0.8858 0.8802 0.9021 0.9126 0.9077 0.8020 0.8360 0.8638 0.8714 0.8500 0.8779 0.8748 0.8933 17.0000 8.0000 8.0000 7.0000 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 -0.0925 -0.5510 -0.5334 -0.1116 -0.2141 -0.3360 0.5026 -0.0096 -0.0483 0.2888 -0.0122 -0.2597 -0.1381 -0.0228 -0.2482 -0.1694 -0.1531 0.1950 0.1370 0.1342 0.1142 0.1198 0.0979 0.0874 0.0923 0.1980 0.1640 0.1362 0.1286 0.1500 0.1221 0.1252 0.1067 1.2097 1.6564 1.6925 3.2004 3.2664 3.0436 4.0593 3.8221 3.8398 4.0422 3.5815 3.9298 3.9420 4.0996 3.8724 4.0171 3.8722 4.1215 0.9936 0.9872 0.9973 0.9920 1.0056 1.0035 1.0007 1.0440 0.9879 1.0076 1.0269 1.0044 0.9943 0.9977 0.9841 1.2097 1.6564 1.6925 3.2004 3.2664 3.0436 4.0593 3.8221 3.8398 4.0422 3.5815 3.9298 3.9420 4.0996 3.8724 4.0171 3.8722 4.1215 0.9936 0.9872 0.9973 0.9920 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