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:-2.7356,.5308,.3543;3.4565,-1.4147,.327;-1.6382,.2046,-.8045;-2.0738,.5426,1.6448;-3.4138,1.7216,-.1142;3.2845,.8965,-.2725;1.945,.2082,-.2108;4.1433,-.1549,.455;2.1541,-1.1307,.0893;3.3218,2.2459,.4284;3.7094,1.0403,-1.7364;.6753,.6705,-.4805;1.1215,-2.0493,.116;-.3669,-.2488,-.4571;-.16,-1.5879,-.1718;-3.8249,-.874,.2382;-4.4349,-1.0468,-1.1376;5.1428,-.2633,.0349;4.2332,.0818,1.52;4.3343,2.6532,.4261;2.6776,2.9655,-.0788;2.9915,2.1689,1.4648;3.0179,1.6885,-2.2766;4.7065,1.4795,-1.8054;3.732,.0758,-2.2465;.4899,1.7099,-.7239;1.2932,-3.0925,.3451;-.9904,-2.283,-.1759;-3.2456,-1.7452,.5468;-4.589,-.6955,.998;-3.6838,-1.2534,-1.8972;-5.1117,-1.8991,-1.1034;-5.0145,-.1768,-1.4392; 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 1421.8631120326 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 7.332e-06 Time for diagonalization 0.291 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.674 sec Total time needed 0.983 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:-2.7356,.5308,.3543;3.4565,-1.4147,.327;-1.6382,.2046,-.8045;-2.0738,.5426,1.6448;-3.4138,1.7216,-.1142;3.2845,.8965,-.2725;1.945,.2082,-.2108;4.1433,-.1549,.455;2.1541,-1.1307,.0893;3.3218,2.2459,.4284;3.7094,1.0403,-1.7364;.6753,.6705,-.4805;1.1215,-2.0493,.116;-.3669,-.2488,-.4571;-.16,-1.5879,-.1718;-3.8249,-.874,.2382;-4.4349,-1.0468,-1.1376;5.1428,-.2633,.0349;4.2332,.0818,1.52;4.3343,2.6532,.4261;2.6776,2.9655,-.0788;2.9915,2.1689,1.4648;3.0179,1.6885,-2.2766;4.7065,1.4795,-1.8054;3.732,.0758,-2.2465;.4899,1.7099,-.7239;1.2932,-3.0925,.3451;-.9904,-2.283,-.1759;-3.2456,-1.7452,.5468;-4.589,-.6955,.998;-3.6838,-1.2534,-1.8972;-5.1117,-1.8991,-1.1034;-5.0145,-.1768,-1.4392; 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:-2.7356,.5308,.3543;3.4565,-1.4147,.327;-1.6382,.2046,-.8045;-2.0738,.5426,1.6448;-3.4138,1.7216,-.1142;3.2845,.8965,-.2725;1.945,.2082,-.2108;4.1433,-.1549,.455;2.1541,-1.1307,.0893;3.3218,2.2459,.4284;3.7094,1.0403,-1.7364;.6753,.6705,-.4805;1.1215,-2.0493,.116;-.3669,-.2488,-.4571;-.16,-1.5879,-.1718;-3.8249,-.874,.2382;-4.4349,-1.0468,-1.1376;5.1428,-.2633,.0349;4.2332,.0818,1.52;4.3343,2.6532,.4261;2.6776,2.9655,-.0788;2.9915,2.1689,1.4648;3.0179,1.6885,-2.2766;4.7065,1.4795,-1.8054;3.732,.0758,-2.2465;.4899,1.7099,-.7239;1.2932,-3.0925,.3451;-.9904,-2.283,-.1759;-3.2456,-1.7452,.5468;-4.589,-.6955,.998;-3.6838,-1.2534,-1.8972;-5.1117,-1.8991,-1.1034;-5.0145,-.1768,-1.4392; 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 1919 GEPOL Volume 1671.4829 GEPOL Surface-area 964.7253 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1166.09975945 1421.86311203 -2587.96287148 -4420.90651509 1832.94364361 -0.03453409 -2327.94358102 1161.84382158 2.00366309 67.999942151483 67.999942151483 135.999884302965 -92.027876738003 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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84.6632 84.7436 84.9943 85.2761 85.3900 85.5227 85.6137 85.9708 86.0608 86.2711 86.3688 86.5145 86.6451 87.0039 87.1860 87.3722 87.6065 87.7078 88.3514 88.4951 88.5398 88.7196 88.8234 88.9709 89.1008 89.3154 89.5023 89.5619 89.9242 90.3006 90.4552 90.8141 91.1077 91.2472 91.4387 91.6371 91.9144 92.1653 92.3837 92.5736 92.9378 93.1871 93.3699 93.5899 93.7723 94.0033 94.0921 94.1848 94.4735 94.6051 94.8250 94.8831 95.1149 95.2736 95.5716 95.9078 96.2502 96.3784 96.4541 97.1957 97.4662 97.5298 97.6118 97.8620 98.2985 98.4302 98.7009 98.9051 99.1179 99.3212 99.5298 100.0113 100.0998 100.2508 100.4413 100.6317 100.9960 101.3479 101.6414 101.8450 102.1157 102.3160 102.5764 102.9078 103.2049 103.4387 103.7241 103.9365 104.1205 104.1735 104.5441 104.8320 104.9345 105.4469 105.6442 105.8641 106.1820 106.3350 106.3560 106.6231 107.0815 107.2365 107.5331 107.7212 108.2201 108.3853 108.7193 108.9233 108.9734 109.6534 109.9900 110.0629 110.2145 110.6909 111.0407 111.4722 111.5780 111.9109 112.0841 112.1836 112.3301 112.7096 113.1134 113.2162 113.5910 113.7022 113.7865 114.1027 114.2609 114.3965 114.5368 114.9621 115.2673 115.4250 115.6600 116.1964 116.2858 116.4103 116.5265 116.6424 116.8287 117.3208 117.3644 117.5801 117.7456 117.9376 118.1071 118.5162 118.6618 118.8392 119.1904 119.4054 119.6620 120.0310 120.2875 120.4821 120.7261 121.0960 121.2170 121.5457 121.9630 122.0365 122.1764 122.3366 122.6155 123.3699 123.8389 123.9028 124.4497 125.0048 125.3688 126.4719 126.5666 126.9350 127.1367 127.3917 127.9720 128.7039 129.0437 129.4486 129.6279 129.8001 130.1363 130.2739 130.7182 130.8447 131.0018 131.3961 131.9563 132.2612 132.5974 132.8866 133.0867 133.2780 133.9144 134.2872 134.2918 134.5053 134.6359 135.1345 135.3207 135.3804 136.0580 136.4860 136.9942 137.8561 138.0593 139.2602 139.3267 139.8491 140.8670 141.3085 141.3859 141.6924 142.0023 142.0249 142.1324 142.2397 142.5624 142.8333 143.3046 143.5399 143.7026 143.9521 144.4473 144.7601 144.8096 145.3998 145.4739 145.7176 146.2074 146.4367 146.5177 146.9723 147.3562 147.4659 147.7350 148.1799 148.2624 148.5511 148.6498 149.1443 149.5956 149.7916 149.9537 150.1858 150.4489 150.8322 150.8974 151.1836 151.5376 151.8994 152.2508 152.3851 152.5605 152.8433 153.0606 153.2063 153.3386 154.2518 154.4568 154.5313 155.0617 156.0205 156.0691 156.7545 156.8176 157.0407 157.7533 157.9177 158.0207 158.2757 158.7005 159.0006 159.6339 159.8391 161.2652 163.6391 164.4581 164.7982 165.9223 168.5567 170.3174 173.5861 174.2617 174.6028 175.8200 177.6837 178.5627 178.7960 182.0198 182.2599 184.0207 185.3377 185.5100 186.5885 187.5739 188.2830 188.7273 189.1502 190.1054 190.3274 191.5620 193.2280 194.3810 196.3610 199.7211 200.4770 205.9107 206.7402 212.6793 217.8745 258.2855 262.8169 274.4596 612.2332 619.5789 627.1148 629.5107 632.6810 635.5550 636.1619 638.3626 640.8758 646.1779 647.6174 650.8776 655.7599 1190.8261 1197.6180 1206.6631 1209.4438 -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 0.888829 -0.352291 -0.333878 -0.514472 -0.521312 0.232837 -0.111290 0.057641 0.168654 -0.318345 -0.323080 -0.153376 -0.252212 0.166028 -0.099998 -0.109286 -0.244294 0.099033 0.087466 0.108412 0.098157 0.098852 0.097789 0.101747 0.108530 0.146445 0.147997 0.163492 0.124016 0.136145 0.100086 0.103988 0.097688 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 15.1112 8.3523 8.3339 8.5145 8.5213 5.7672 6.1113 5.9424 5.8313 6.3183 6.3231 6.1534 6.2522 5.8340 6.1000 6.1093 6.2443 0.9010 0.9125 0.8916 0.9018 0.9011 0.9022 0.8983 0.8915 0.8536 0.8520 0.8365 0.8760 0.8639 0.8999 0.8960 0.9023 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 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0.8625 1.1301 0.7503 0.9573 0.9727 0.9031 0.9152 1.2855 1.3520 0.9834 0.9959 1.4098 0.9919 0.9855 0.9898 0.9901 0.9940 0.9807 0.1039 1.4912 0.9478 1.4076 0.9834 1.4241 0.9663 0.9447 0.9637 0.9539 0.9846 0.9764 0.9860 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 -0.015740888 -1166.115500336582 9.23917 -8.75964 0.47953 0.68647 -2.05964 -1.37317 -5.07266 4.43230 -0.64036 1.58921 4.03946