Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O O O 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 1 2 2 2 2 3 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 4 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.6352,.2533,.5341;3.603,-1.1866,.429;-1.6792,-.3009,-.6608;-2.8845,-.8357,1.4616;-2.0572,1.4767,1.0597;3.1552,.9986,-.4646;1.9076,.1808,-.2529;4.1717,.1318,.3083;2.2707,-1.069,.2285;3.0676,2.4052,.1114;3.4854,1.0513,-1.9579;.5882,.4618,-.5344;1.344,-2.0711,.4503;-.3469,-.5453,-.3219;.0109,-1.7913,.1664;-4.0824,.61,-.4355;-4.7353,-.6232,-1.0261;5.1337,.0455,-.1968;4.3403,.5258,1.3152;4.0235,2.9226,.0093;2.3159,2.9965,-.4137;2.8055,2.3882,1.1697;2.6971,1.5667,-2.5087;4.4202,1.5894,-2.1267;3.5922,.0515,-2.3819;.2875,1.4238,-.9318;1.6357,-3.0425,.8268;-.7409,-2.5554,.3122;-4.751,1.1246,.2585;-3.7781,1.3306,-1.1959;-5.6378,-.3105,-1.5496;-4.0921,-1.1258,-1.7452;-5.0304,-1.3334,-.2559; 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 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 762 ENuc 1423.4067312785 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 7.607e-06 Time for diagonalization 0.108 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.412 sec Total time needed 0.565 sec 16 8 8 8 8 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 1 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.6352,.2533,.5341;3.603,-1.1866,.429;-1.6792,-.3009,-.6608;-2.8845,-.8357,1.4616;-2.0572,1.4767,1.0597;3.1552,.9986,-.4646;1.9076,.1808,-.2529;4.1717,.1318,.3083;2.2707,-1.069,.2285;3.0676,2.4052,.1114;3.4854,1.0513,-1.9579;.5882,.4618,-.5344;1.344,-2.0711,.4503;-.3469,-.5453,-.3219;.0109,-1.7913,.1664;-4.0824,.61,-.4355;-4.7353,-.6232,-1.0261;5.1337,.0455,-.1968;4.3403,.5258,1.3152;4.0235,2.9226,.0093;2.3159,2.9965,-.4137;2.8055,2.3882,1.1697;2.6971,1.5667,-2.5087;4.4202,1.5894,-2.1267;3.5922,.0515,-2.3819;.2875,1.4238,-.9318;1.6357,-3.0425,.8268;-.7409,-2.5554,.3122;-4.751,1.1246,.2584;-3.7781,1.3306,-1.1959;-5.6378,-.3105,-1.5496;-4.0921,-1.1258,-1.7452;-5.0304,-1.3334,-.2559; 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" 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.6352,.2533,.5341;3.603,-1.1866,.429;-1.6792,-.3009,-.6608;-2.8845,-.8357,1.4616;-2.0572,1.4767,1.0597;3.1552,.9986,-.4646;1.9076,.1808,-.2529;4.1717,.1318,.3083;2.2707,-1.069,.2285;3.0676,2.4052,.1114;3.4854,1.0513,-1.9579;.5882,.4618,-.5344;1.344,-2.0711,.4503;-.3469,-.5453,-.3219;.0109,-1.7913,.1664;-4.0824,.61,-.4355;-4.7353,-.6232,-1.0261;5.1337,.0455,-.1968;4.3403,.5258,1.3152;4.0235,2.9226,.0093;2.3159,2.9965,-.4137;2.8055,2.3882,1.1697;2.6971,1.5667,-2.5087;4.4202,1.5894,-2.1267;3.5922,.0515,-2.3819;.2875,1.4238,-.9318;1.6357,-3.0425,.8268;-.7409,-2.5554,.3122;-4.751,1.1246,.2585;-3.7781,1.3306,-1.1959;-5.6378,-.3105,-1.5496;-4.0921,-1.1258,-1.7452;-5.0304,-1.3334,-.2559; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O C H 2.4900 1.5200 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 1922 GEPOL Volume 1662.3193 GEPOL Surface-area 951.6523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1166.10029353 1423.40673128 -2589.50702481 -4424.38315971 1834.87613490 -0.03217083 -2327.94752448 1161.84723094 2.00366060 67.999971850515 67.999971850515 135.999943701030 -92.026907329006 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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47.1751 47.5762 47.8693 47.9577 48.0564 48.5888 48.7009 48.9040 49.0983 49.2869 49.5055 49.9091 50.0541 50.8542 51.0382 51.5196 52.1035 52.3944 52.9758 53.1511 53.5423 53.7534 54.1086 54.4843 54.7244 55.3689 55.5563 55.8283 56.6746 56.7775 57.1498 57.7506 57.9268 58.3564 58.5468 58.6817 58.7939 59.3338 59.7684 60.2371 60.6100 61.1554 61.4924 61.5916 61.6826 62.3773 62.7265 62.8162 63.0620 63.1519 63.4549 64.0091 64.3622 64.9396 65.2698 65.4154 65.5405 65.8392 66.4185 66.4966 66.7701 67.3045 67.3613 67.8928 68.5447 68.7442 68.9793 69.2245 69.6624 69.9913 70.6328 70.7371 70.8760 71.2252 71.6996 72.0479 72.2508 72.5206 72.9623 73.1829 73.3348 73.4991 73.9450 74.2140 74.4117 74.6051 74.9434 75.2008 75.5732 75.7764 76.1972 76.5745 76.9019 77.3581 77.5552 77.6623 78.1593 78.3611 78.8398 78.9741 79.1229 79.3929 79.5150 79.6419 79.7984 80.0908 80.3555 80.5434 80.7621 81.0598 81.1427 81.4432 81.8445 81.8930 82.0963 82.1588 82.6464 82.8119 83.1056 83.1606 83.4662 83.7273 84.0068 84.1716 84.2353 84.3594 84.8068 85.0869 85.1832 85.3894 85.5958 85.7129 85.7935 85.9200 86.1603 86.3944 86.5927 86.6892 86.8201 87.1294 87.3070 87.4804 87.7460 88.0119 88.0812 88.4264 88.6014 88.8511 88.9176 89.0129 89.1786 89.4359 89.6696 89.8305 90.0629 90.3512 90.4632 90.7963 91.0220 91.6440 91.8201 91.9239 92.1465 92.2298 92.6990 92.9200 93.0190 93.3575 93.4553 93.5687 93.8419 94.0631 94.2726 94.3484 94.3565 94.4803 94.9061 95.1058 95.2136 95.7554 95.8825 96.1389 96.5322 96.7054 97.1957 97.4015 97.4840 97.5634 97.9948 98.2073 98.2883 98.6616 98.9155 99.1124 99.3752 99.6051 99.9258 100.1662 100.4744 100.5274 100.5997 100.7220 101.3150 101.5097 101.9873 102.0402 102.4156 102.5745 102.6033 102.7509 103.2470 103.6503 103.9415 104.0847 104.1303 104.3714 104.7015 104.8609 105.5205 105.7022 105.7577 106.1239 106.2659 106.5000 106.5974 106.9923 107.3976 107.4793 107.6521 108.1841 108.4440 108.5191 108.9739 109.0794 109.3609 109.9307 110.0923 110.1791 110.7870 111.1824 111.3481 111.4753 111.7639 111.9688 112.0258 112.3357 112.5199 113.0640 113.2502 113.4729 113.6977 113.7701 114.0653 114.1418 114.4407 114.6206 115.1005 115.1766 115.5249 115.5924 115.9950 116.2468 116.3889 116.5607 116.6286 116.7878 116.9939 117.1623 117.4960 117.7540 117.8834 118.3197 118.4294 118.6051 118.7082 119.1247 119.1477 119.6237 119.8625 120.1830 120.3378 120.7326 120.7727 121.3601 121.3805 121.6280 121.9815 122.1937 122.3180 122.7409 123.1229 123.5637 123.9743 124.3930 125.1371 125.2748 126.5141 126.7044 126.9110 127.0752 127.3629 127.6238 128.7556 128.9964 129.4453 129.5348 129.6954 129.9616 130.3028 130.7270 130.9040 131.0192 131.3825 131.7632 132.1288 132.7351 132.9133 133.1885 133.3058 133.9830 134.1564 134.2086 134.3669 134.5721 135.0208 135.2336 135.3989 136.0831 136.4645 137.0169 137.6709 137.9820 139.1833 139.4801 139.8965 140.7532 140.8997 141.3477 141.5205 142.0364 142.2037 142.2491 142.4680 142.5695 142.6889 143.0730 143.4401 143.5930 143.9518 144.3449 144.7505 144.9918 145.4099 145.6630 145.8270 146.1631 146.4585 146.7534 146.8263 147.0814 147.4296 147.4887 147.5681 147.8335 148.3472 148.4014 148.6057 149.0064 149.4310 149.7285 150.2767 150.7138 150.9137 150.9262 151.5145 151.5912 151.9941 152.1858 152.2455 152.3534 152.6549 153.0181 153.1961 153.6071 154.2082 154.4395 154.7037 155.1156 155.5203 155.8562 156.3873 156.6543 157.5366 157.6949 157.9218 157.9793 158.3160 158.7381 159.5714 159.7075 160.0725 161.4116 163.4094 163.9849 164.6011 166.0193 168.4988 170.4754 173.2665 174.2245 175.1838 176.2753 177.2791 178.4723 178.6717 180.5444 183.3818 184.4363 185.4266 185.8689 186.4247 186.8317 188.5256 189.1791 190.0569 190.3381 190.4436 191.9472 193.2549 194.6676 195.7370 200.0666 200.5119 206.2483 206.7240 212.9406 216.5515 258.9363 263.4816 273.9959 612.5690 619.4073 627.2937 629.5582 632.6699 635.5527 635.8944 638.4319 640.8925 646.0858 647.5795 650.8510 655.8641 1190.3072 1197.1037 1206.5272 1209.3139 -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 S O O O O 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 0.897343 -0.350297 -0.323065 -0.523296 -0.522234 0.234086 -0.102697 0.059619 0.161175 -0.320408 -0.323217 -0.174587 -0.240829 0.205595 -0.144363 -0.087410 -0.249700 0.096174 0.088113 0.108785 0.097187 0.099388 0.096839 0.102085 0.108789 0.148169 0.147503 0.154089 0.125736 0.127935 0.104869 0.104200 0.094424 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 S O O O O 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 15.1027 8.3503 8.3231 8.5233 8.5222 5.7659 6.1027 5.9404 5.8388 6.3204 6.3232 6.1746 6.2408 5.7944 6.1444 6.0874 6.2497 0.9038 0.9119 0.8912 0.9028 0.9006 0.9032 0.8979 0.8912 0.8518 0.8525 0.8459 0.8743 0.8721 0.8951 0.8958 0.9056 16.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 0.8973 -0.3503 -0.3231 -0.5233 -0.5222 0.2341 -0.1027 0.0596 0.1612 -0.3204 -0.3232 -0.1746 -0.2408 0.2056 -0.1444 -0.0874 -0.2497 0.0962 0.0881 0.1088 0.0972 0.0994 0.0968 0.1021 0.1088 0.1482 0.1475 0.1541 0.1257 0.1279 0.1049 0.1042 0.0944 5.7234 2.0782 2.0134 1.9505 1.9641 3.8180 3.6181 3.8693 3.9677 3.9086 3.9272 4.0566 4.0529 3.7459 4.0196 3.8520 3.9325 0.9928 1.0060 1.0000 1.0035 1.0036 1.0050 1.0015 0.9993 1.0131 1.0041 1.0011 1.0125 1.0165 0.9997 1.0075 1.0122 5.7234 2.0782 2.0134 1.9505 1.9641 3.8180 3.6181 3.8693 3.9677 3.9086 3.9272 4.0566 4.0529 3.7459 4.0196 3.8520 3.9325 0.9928 1.0060 1.0000 1.0035 1.0036 1.0050 1.0015 0.9993 1.0131 1.0041 1.0011 1.0125 1.0165 0.9997 1.0075 1.0122 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 1.0382 1.8117 1.8263 0.9079 0.8581 1.1372 0.7232 0.9547 0.9733 0.9002 0.9154 1.2848 1.3445 0.9845 0.9946 1.4079 0.9923 0.9862 0.9889 0.9907 0.9936 0.9817 0.1006 1.4850 0.9415 1.4190 0.9854 1.4391 0.9749 0.9404 0.9564 0.9642 0.9761 0.9882 0.9849 0 2 0 3 0 4 0 15 1 7 1 8 2 13 5 6 5 7 5 9 5 10 6 8 6 11 7 17 7 18 8 12 9 19 9 20 9 21 10 22 10 23 10 24 11 12 11 13 11 25 12 14 12 26 13 14 14 27 15 16 15 28 15 29 16 30 16 31 16 32 -0.015480569 -1166.115774101105 6.53239 -6.68134 -0.14895 7.16028 -6.29922 0.86107 -8.78370 6.85941 -1.92429 2.11341 5.37187