Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1903,-1.1253,-4.109;.7914,-3.4756,-.3657;1.0467,-1.445,-1.0897;-1.4967,1.3924,-2.1779;-1.6566,.4706,-1.8913;1.1533,1.3922,-3.0039;1.1953,.52,-3.4511;-.5734,1.4,-2.5084;1.5049,1.2149,-2.1227;.8372,-4.1195,.3724;1.7787,-4.2267,.5395;.6613,-2.1947,-1.5918;-.2984,-1.9812,-1.5746;.6563,1.9912,3.1209;.9319,2.5143,2.3408;-.2762,1.7769,2.922;-.0453,-2.4857,2.407;.2814,-3.0852,1.7034;.6165,-1.7742,2.4586;1.7698,-.3177,2.4201;2.6844,-.3377,2.7182;1.3878,.5369,2.7538;-1.4173,2.8928,-.0235;-1.4737,2.3384,-.8517;-1.9938,3.651,-.1627;1.3596,.0991,-.2082;1.6006,-.0683,.7333;.4442,.3962,-.161;-1.8833,1.3782,2.1437;-2.6519,1.7085,2.6196;-1.7996,1.9505,1.3441;-2.1729,-1.2378,1.2661;-2.097,-.3125,1.5712;-1.4074,-1.703,1.6761;1.2352,3.2436,.6818;.3025,3.2087,.3857;1.6277,2.459,.2812;-1.8777,-1.2345,-1.3434;-2.6381,-1.6925,-1.7154;.3493,-1.1758,-4.5736;-2.0072,-1.2416,-.3531;1.0258,-1.5855,-3.2609; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.4430852635 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.969e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1903,-1.1253,-4.109;.7914,-3.4756,-.3657;1.0467,-1.445,-1.0897;-1.4967,1.3924,-2.1779;-1.6566,.4706,-1.8913;1.1533,1.3922,-3.0039;1.1953,.52,-3.4511;-.5734,1.4,-2.5084;1.5049,1.2149,-2.1227;.8372,-4.1195,.3724;1.7787,-4.2267,.5395;.6613,-2.1947,-1.5918;-.2984,-1.9812,-1.5746;.6563,1.9912,3.1209;.9319,2.5143,2.3408;-.2762,1.7769,2.922;-.0453,-2.4857,2.407;.2814,-3.0852,1.7034;.6165,-1.7742,2.4586;1.7698,-.3177,2.4201;2.6844,-.3377,2.7182;1.3878,.5369,2.7538;-1.4173,2.8928,-.0235;-1.4737,2.3384,-.8517;-1.9938,3.651,-.1627;1.3596,.0991,-.2082;1.6006,-.0683,.7333;.4442,.3962,-.161;-1.8833,1.3782,2.1437;-2.6519,1.7085,2.6196;-1.7996,1.9505,1.3441;-2.1729,-1.2378,1.2661;-2.097,-.3125,1.5712;-1.4074,-1.703,1.6761;1.2352,3.2436,.6818;.3025,3.2087,.3857;1.6277,2.459,.2812;-1.8777,-1.2345,-1.3434;-2.6381,-1.6925,-1.7154;.3493,-1.1758,-4.5736;-2.0072,-1.2416,-.3531;1.0258,-1.5855,-3.2609; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3006 GEPOL Volume 1614.1437 GEPOL Surface-area 1251.0169 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04976508 1291.44308526 -2359.49285034 -4046.24501853 1686.75216819 -0.11287766 -2129.33531861 1061.28555353 2.00637360 69.999952400918 69.999952400918 139.999904801837 -70.151022380599 -6.263379350062 -76.414401730661 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3676 -530.3373 -530.3234 -530.3024 -530.2522 -530.1677 -530.1095 -530.0368 -530.0328 -529.9638 -529.9053 -529.8669 -529.7114 -529.7102 -30.6466 -30.5018 -30.4238 -30.2522 -30.1659 -30.1190 -30.0547 -30.0113 -29.8726 -29.7971 -29.5629 -29.5262 -29.4671 -29.3019 -16.2943 -16.2023 -16.1269 -16.1018 -16.0133 -15.9370 -15.8114 -15.7880 -15.7718 -15.7550 -15.6959 -15.6598 -15.6289 -15.6062 -13.4540 -13.3144 -13.2402 -13.0774 -12.6728 -12.5272 -12.4497 -12.2704 -12.1210 -12.1031 -11.8776 -11.7999 -11.6296 -11.2499 -10.2557 -10.2357 -10.1453 -10.1232 -10.1051 -10.0334 -9.9637 -9.9387 -9.8827 -9.8570 -9.8266 -9.8153 -9.7441 -9.6654 2.1450 3.6347 3.9022 4.0063 4.6035 4.6982 5.0619 5.5335 5.9529 6.2132 6.2320 6.6899 7.1863 7.4462 8.0835 8.4749 8.5066 8.7295 8.9207 9.1439 9.2451 9.3478 9.5999 9.6787 9.9143 10.0800 10.3485 10.4222 21.4494 21.8154 22.4052 22.7409 22.8317 23.0357 23.3048 23.5312 23.6822 23.7963 24.3223 24.3573 24.4648 24.8860 25.1971 25.3208 25.6197 25.8315 25.8896 26.1729 26.2455 26.5303 26.6192 26.7476 27.0180 27.1201 27.5417 27.6170 27.7922 28.0168 28.2306 28.3189 28.6959 29.1494 29.1851 29.3304 29.8033 30.1510 30.3581 30.5924 30.7516 30.9976 31.1858 31.4349 31.5693 31.8524 32.0308 32.3424 32.4803 32.7726 33.0103 33.1273 33.3116 33.5761 33.6598 33.7424 34.5411 34.9052 35.1068 35.4243 35.9245 36.6074 37.1685 38.2194 38.4312 39.0112 39.7204 40.2806 40.7634 41.1001 47.0190 47.2218 47.6313 47.9533 48.0598 48.0752 48.1921 48.2394 48.2679 48.2944 48.3403 48.4189 48.4527 48.4683 48.5423 48.5488 48.5712 48.5924 48.6197 48.6768 48.6994 48.7204 48.7952 48.8153 48.8739 48.9144 48.9626 48.9772 48.9885 49.0485 49.1190 49.1402 49.2960 49.3667 49.4163 49.5073 49.9937 50.5977 50.6358 51.1969 51.3067 51.6420 51.8875 52.7807 53.1835 53.3170 53.6096 53.8510 53.8860 54.1251 54.4828 54.7926 54.9844 55.3597 55.6432 56.2616 67.5492 67.8841 68.1935 68.3862 68.6259 69.0502 69.2924 69.7846 69.9191 70.0761 70.5540 70.8353 71.2218 72.2421 73.9091 74.2311 74.3655 74.5839 74.6550 74.7602 74.9725 75.2212 75.3116 75.6672 76.1683 76.3139 76.7501 76.8722 687.3807 688.2785 689.4996 689.8826 691.3906 692.9720 693.7682 694.6667 695.2200 695.5816 696.2713 696.3440 696.7873 697.3798 -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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909198 0.461070 0.460186 -0.949503 0.458522 -0.924534 0.452689 0.450622 0.449428 -0.913233 0.457708 -0.925542 0.464773 -0.939651 0.447214 0.455100 -0.950651 0.449817 0.452120 -0.901433 0.470282 0.470861 -0.904280 0.478795 0.470894 -0.902915 0.471638 0.454796 -0.895235 0.469853 0.477414 -0.960184 0.456167 0.452726 -0.917680 0.459878 0.444330 -0.904421 0.467543 0.459274 0.475431 0.459329 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9092 0.5389 0.5398 8.9495 0.5415 8.9245 0.5473 0.5494 0.5506 8.9132 0.5423 8.9255 0.5352 8.9397 0.5528 0.5449 8.9507 0.5502 0.5479 8.9014 0.5297 0.5291 8.9043 0.5212 0.5291 8.9029 0.5284 0.5452 8.8952 0.5301 0.5226 8.9602 0.5438 0.5473 8.9177 0.5401 0.5557 8.9044 0.5325 0.5407 0.5246 0.5407 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9092 0.4611 0.4602 -0.9495 0.4585 -0.9245 0.4527 0.4506 0.4494 -0.9132 0.4577 -0.9255 0.4648 -0.9397 0.4472 0.4551 -0.9507 0.4498 0.4521 -0.9014 0.4703 0.4709 -0.9043 0.4788 0.4709 -0.9029 0.4716 0.4548 -0.8952 0.4699 0.4774 -0.9602 0.4562 0.4527 -0.9177 0.4599 0.4443 -0.9044 0.4675 0.4593 0.4754 0.4593 1.6333 0.8119 0.8101 1.5981 0.8139 1.6149 0.8233 0.8257 0.8012 1.6271 0.7749 1.6692 0.8066 1.6085 0.8264 0.8149 1.5877 0.8256 0.8166 1.6874 0.7639 0.8054 1.6883 0.7969 0.7632 1.6737 0.8041 0.7861 1.6966 0.7640 0.7935 1.5821 0.8151 0.8253 1.6203 0.8115 0.8045 1.6861 0.7660 0.7735 0.8005 0.8132 1.6333 0.8119 0.8101 1.5981 0.8139 1.6149 0.8233 0.8257 0.8012 1.6271 0.7749 1.6692 0.8066 1.6085 0.8264 0.8149 1.5877 0.8256 0.8166 1.6874 0.7639 0.8054 1.6883 0.7969 0.7632 1.6737 0.8041 0.7861 1.6966 0.7640 0.7935 1.5821 0.8151 0.8253 1.6203 0.8115 0.8045 1.6861 0.7660 0.7735 0.8005 0.8132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1538 0.7747 0.6743 0.6681 0.1418 0.6703 0.1374 0.6790 0.6694 0.1922 0.1332 0.6700 0.1558 0.7494 0.7760 0.1530 0.6614 0.1369 0.1427 0.6840 0.6886 0.1875 0.1429 0.1274 0.6730 0.7004 0.1694 0.1134 0.7616 0.6146 0.1563 0.6018 0.7606 0.1527 0.1290 0.6429 0.7591 0.7625 0.6350 0.1327 0.6819 0.6562 0.1929 0.6812 0.7585 0.7636 0.6035 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018964975 -1067.937247798362 -1.03504 -0.09933 -1.13438 0.57608 0.17644 0.75252 0.04735 -0.02707 0.02028 1.36143 3.46049 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1891,-1.1262,-4.1093;.7922,-3.4737,-.3672;1.0475,-1.4429,-1.0897;-1.4986,1.3915,-2.1786;-1.6587,.4698,-1.8923;1.1471,1.3936,-3.0075;1.1938,.519,-3.4509;-.575,1.399,-2.5083;1.5151,1.2265,-2.1316;.8378,-4.1175,.3711;1.7791,-4.2234,.5397;.6615,-2.1922,-1.5918;-.2982,-1.9786,-1.5738;.656,1.9922,3.1213;.9325,2.5128,2.3397;-.2763,1.7773,2.9223;-.0452,-2.4863,2.407;.2823,-3.0851,1.703;.6158,-1.7741,2.4588;1.7681,-.3178,2.4237;2.6827,-.3402,2.7224;1.3872,.5367,2.7588;-1.4155,2.8909,-.024;-1.4745,2.3364,-.8519;-1.9914,3.6496,-.1625;1.3609,.0988,-.2039;1.5935,-.0713,.739;.4463,.4011,-.1655;-1.8838,1.3783,2.144;-2.6524,1.7096,2.6193;-1.7988,1.9505,1.3446;-2.1722,-1.2378,1.2658;-2.096,-.3123,1.5706;-1.4068,-1.7033,1.676;1.2391,3.2393,.6776;.3051,3.2089,.3864;1.6245,2.4504,.28;-1.878,-1.2342,-1.343;-2.6369,-1.6939,-1.7156;.3461,-1.1757,-4.5704;-2.0075,-1.2437,-.3528;1.0276,-1.5865,-3.2603; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.5163161340 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.967e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1891,-1.1262,-4.1093;.7922,-3.4737,-.3672;1.0475,-1.4429,-1.0897;-1.4986,1.3915,-2.1786;-1.6587,.4698,-1.8923;1.1471,1.3936,-3.0075;1.1938,.519,-3.4509;-.575,1.399,-2.5083;1.5151,1.2265,-2.1316;.8378,-4.1175,.3711;1.7791,-4.2234,.5397;.6615,-2.1922,-1.5918;-.2982,-1.9786,-1.5738;.656,1.9922,3.1213;.9325,2.5128,2.3397;-.2763,1.7773,2.9223;-.0452,-2.4863,2.407;.2823,-3.0851,1.703;.6158,-1.7741,2.4588;1.7681,-.3178,2.4237;2.6827,-.3402,2.7224;1.3872,.5367,2.7588;-1.4155,2.8909,-.024;-1.4745,2.3364,-.8519;-1.9914,3.6496,-.1625;1.3609,.0988,-.2039;1.5935,-.0713,.739;.4463,.4011,-.1655;-1.8838,1.3783,2.144;-2.6524,1.7096,2.6193;-1.7988,1.9505,1.3446;-2.1722,-1.2378,1.2658;-2.096,-.3123,1.5706;-1.4068,-1.7033,1.676;1.2391,3.2393,.6776;.3051,3.2089,.3864;1.6245,2.4504,.28;-1.878,-1.2342,-1.343;-2.6369,-1.6939,-1.7156;.3461,-1.1757,-4.5704;-2.0075,-1.2437,-.3528;1.0276,-1.5865,-3.2603; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3010 GEPOL Volume 1614.0184 GEPOL Surface-area 1251.3149 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04979153 1291.51631613 -2359.56610766 -4046.39875611 1686.83264845 -0.11276885 -2129.33705348 1061.28726195 2.00637201 69.999948966770 69.999948966770 139.999897933540 -70.151195897684 -6.263415102774 -76.414611000458 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3672 -530.3356 -530.3276 -530.2957 -530.2507 -530.1657 -530.1147 -530.0382 -530.0292 -529.9724 -529.9083 -529.8617 -529.7115 -529.7077 -30.6462 -30.5003 -30.4250 -30.2524 -30.1658 -30.1202 -30.0511 -30.0130 -29.8734 -29.7974 -29.5625 -29.5271 -29.4665 -29.3008 -16.2926 -16.2040 -16.1273 -16.1022 -16.0124 -15.9365 -15.8135 -15.7878 -15.7707 -15.7555 -15.6968 -15.6607 -15.6325 -15.6106 -13.4530 -13.3139 -13.2390 -13.0765 -12.6743 -12.5259 -12.4492 -12.2662 -12.1245 -12.1017 -11.8761 -11.8004 -11.6294 -11.2496 -10.2570 -10.2375 -10.1450 -10.1228 -10.1000 -10.0344 -9.9643 -9.9387 -9.8819 -9.8551 -9.8276 -9.8172 -9.7434 -9.6644 2.1458 3.6346 3.9002 4.0049 4.6055 4.6976 5.0602 5.5374 5.9487 6.2151 6.2243 6.6921 7.1934 7.4449 8.0869 8.4682 8.5049 8.7329 8.9231 9.1447 9.2469 9.3499 9.6015 9.6913 9.9158 10.0811 10.3544 10.4274 21.4580 21.8120 22.4039 22.7456 22.8292 23.0389 23.3037 23.5286 23.6814 23.7934 24.3240 24.3588 24.4604 24.8823 25.1944 25.3241 25.6153 25.8163 25.8896 26.1667 26.2473 26.5272 26.6169 26.7416 27.0214 27.1163 27.5462 27.6222 27.7921 28.0141 28.2299 28.3187 28.6813 29.1547 29.1843 29.3244 29.8036 30.1539 30.3494 30.5959 30.7460 30.9991 31.1909 31.4356 31.5670 31.8594 32.0285 32.3348 32.4841 32.7716 33.0118 33.1265 33.3092 33.5817 33.6636 33.7447 34.5390 34.9040 35.1087 35.4255 35.9288 36.6176 37.1520 38.1766 38.4393 39.0185 39.7435 40.2777 40.7627 41.0889 47.0149 47.2385 47.6326 47.9539 48.0587 48.0757 48.1918 48.2380 48.2650 48.2939 48.3406 48.4190 48.4532 48.4676 48.5429 48.5494 48.5724 48.5969 48.6195 48.6772 48.6980 48.7203 48.7968 48.8145 48.8733 48.9154 48.9656 48.9766 48.9872 49.0483 49.1162 49.1426 49.2956 49.3547 49.4166 49.5134 49.9777 50.5955 50.6311 51.1921 51.2779 51.6388 51.8941 52.7786 53.1798 53.3167 53.6137 53.8470 53.8829 54.1291 54.4836 54.7905 54.9859 55.3651 55.6495 56.2621 67.5679 67.8773 68.1961 68.3887 68.6311 69.0369 69.2910 69.7958 69.9059 70.0804 70.5740 70.8392 71.2697 72.2452 73.9074 74.2327 74.3651 74.5821 74.6392 74.7572 74.9656 75.2354 75.3429 75.6658 76.1702 76.3516 76.7708 76.8922 687.3824 688.2882 689.4975 689.8770 691.3823 692.9753 693.7787 694.6581 695.2223 695.5891 696.2728 696.3470 696.7991 697.3861 -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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909269 0.461101 0.460153 -0.949906 0.458477 -0.923905 0.452905 0.450955 0.449663 -0.913267 0.457707 -0.925586 0.464792 -0.939417 0.447082 0.455124 -0.950703 0.449801 0.452178 -0.901444 0.470394 0.470990 -0.904332 0.478748 0.470820 -0.903177 0.471467 0.454584 -0.895250 0.469852 0.477390 -0.960215 0.456163 0.452735 -0.917889 0.459775 0.444159 -0.904417 0.467545 0.459278 0.475471 0.459467 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9093 0.5389 0.5398 8.9499 0.5415 8.9239 0.5471 0.5490 0.5503 8.9133 0.5423 8.9256 0.5352 8.9394 0.5529 0.5449 8.9507 0.5502 0.5478 8.9014 0.5296 0.5290 8.9043 0.5213 0.5292 8.9032 0.5285 0.5454 8.8953 0.5301 0.5226 8.9602 0.5438 0.5473 8.9179 0.5402 0.5558 8.9044 0.5325 0.5407 0.5245 0.5405 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9093 0.4611 0.4602 -0.9499 0.4585 -0.9239 0.4529 0.4510 0.4497 -0.9133 0.4577 -0.9256 0.4648 -0.9394 0.4471 0.4551 -0.9507 0.4498 0.4522 -0.9014 0.4704 0.4710 -0.9043 0.4787 0.4708 -0.9032 0.4715 0.4546 -0.8953 0.4699 0.4774 -0.9602 0.4562 0.4527 -0.9179 0.4598 0.4442 -0.9044 0.4675 0.4593 0.4755 0.4595 1.6333 0.8118 0.8102 1.5978 0.8140 1.6156 0.8231 0.8253 0.8003 1.6272 0.7748 1.6692 0.8066 1.6087 0.8265 0.8149 1.5877 0.8257 0.8166 1.6873 0.7638 0.8052 1.6881 0.7969 0.7632 1.6729 0.8044 0.7864 1.6966 0.7640 0.7935 1.5820 0.8151 0.8253 1.6200 0.8116 0.8050 1.6862 0.7660 0.7735 0.8004 0.8131 1.6333 0.8118 0.8102 1.5978 0.8140 1.6156 0.8231 0.8253 0.8003 1.6272 0.7748 1.6692 0.8066 1.6087 0.8265 0.8149 1.5877 0.8257 0.8166 1.6873 0.7638 0.8052 1.6881 0.7969 0.7632 1.6729 0.8044 0.7864 1.6966 0.7640 0.7935 1.5820 0.8151 0.8253 1.6200 0.8116 0.8050 1.6862 0.7660 0.7735 0.8004 0.8131 -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 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1539 0.7747 0.6741 0.6680 0.1419 0.6702 0.1376 0.6790 0.6689 0.1923 0.1333 0.6695 0.1559 0.7506 0.7760 0.1531 0.6612 0.1370 0.1428 0.6843 0.6886 0.1874 0.1427 0.1273 0.6730 0.7003 0.1694 0.1134 0.7615 0.6146 0.1564 0.6018 0.7607 0.1527 0.1288 0.6429 0.7591 0.7625 0.6350 0.1327 0.6819 0.6561 0.1930 0.6816 0.7580 0.7636 0.6033 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018966105 -1067.937309953065 -1.02691 -0.09675 -1.12366 0.58086 0.17528 0.75614 0.05247 -0.02892 0.02355 1.35459 3.44310 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1867,-1.1261,-4.1061;.7941,-3.468,-.3695;1.049,-1.437,-1.0867;-1.5,1.3891,-2.1808;-1.6605,.4676,-1.8943;1.1405,1.4009,-3.0193;1.1822,.5222,-3.457;-.5755,1.3965,-2.5096;1.5214,1.2434,-2.1483;.8401,-4.1124,.3685;1.7812,-4.2158,.5386;.6635,-2.1858,-1.5902;-.2965,-1.9731,-1.5721;.6552,1.9934,3.1234;.9345,2.5106,2.3407;-.2771,1.7798,2.9236;-.0456,-2.4882,2.4071;.2832,-3.0849,1.7018;.6143,-1.7752,2.4606;1.7633,-.3196,2.4323;2.6779,-.3464,2.7318;1.385,.5355,2.7681;-1.4129,2.8865,-.025;-1.4733,2.3338,-.8539;-1.9871,3.6465,-.1626;1.362,.1011,-.1942;1.5847,-.0706,.751;.4477,.4071,-.1689;-1.8845,1.3784,2.1448;-2.6534,1.7116,2.6185;-1.7981,1.9487,1.3443;-2.1703,-1.238,1.265;-2.0945,-.3128,1.5712;-1.405,-1.7042,1.6751;1.246,3.2252,.6706;.3131,3.201,.3775;1.6259,2.432,.2773;-1.8771,-1.2357,-1.3426;-2.6348,-1.6977,-1.7148;.343,-1.1762,-4.5665;-2.0088,-1.2416,-.3527;1.0257,-1.5865,-3.2567; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.7979313488 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.965e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1867,-1.1261,-4.1061;.7941,-3.468,-.3695;1.049,-1.437,-1.0867;-1.5,1.3891,-2.1808;-1.6605,.4676,-1.8943;1.1405,1.4009,-3.0193;1.1822,.5222,-3.457;-.5755,1.3965,-2.5096;1.5214,1.2434,-2.1483;.8401,-4.1124,.3685;1.7812,-4.2158,.5386;.6635,-2.1858,-1.5902;-.2965,-1.9731,-1.5721;.6552,1.9934,3.1234;.9345,2.5106,2.3407;-.2771,1.7798,2.9236;-.0456,-2.4882,2.4071;.2832,-3.0849,1.7018;.6143,-1.7752,2.4606;1.7633,-.3196,2.4323;2.6779,-.3464,2.7318;1.385,.5355,2.7681;-1.4129,2.8865,-.025;-1.4733,2.3338,-.8539;-1.9871,3.6465,-.1626;1.362,.1011,-.1942;1.5847,-.0706,.751;.4477,.4071,-.1689;-1.8845,1.3784,2.1448;-2.6534,1.7116,2.6185;-1.7981,1.9487,1.3443;-2.1703,-1.238,1.265;-2.0945,-.3128,1.5712;-1.405,-1.7042,1.6751;1.246,3.2252,.6706;.3131,3.201,.3775;1.6259,2.432,.2773;-1.8771,-1.2357,-1.3426;-2.6348,-1.6977,-1.7148;.343,-1.1762,-4.5665;-2.0088,-1.2416,-.3527;1.0257,-1.5865,-3.2567; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3010 GEPOL Volume 1613.7430 GEPOL Surface-area 1251.5433 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04984024 1291.79793135 -2359.84777159 -4046.96283165 1687.11506007 -0.11281892 -2129.33824532 1061.28840508 2.00637097 69.999955383342 69.999955383342 139.999910766685 -70.151403866320 -6.263516180065 -76.414920046386 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3661 -530.3327 -530.3305 -530.2926 -530.2503 -530.1674 -530.1144 -530.0364 -530.0180 -529.9817 -529.9110 -529.8613 -529.7121 -529.7050 -30.6458 -30.4986 -30.4279 -30.2524 -30.1651 -30.1212 -30.0472 -30.0114 -29.8743 -29.7978 -29.5617 -29.5281 -29.4650 -29.2986 -16.2908 -16.2095 -16.1265 -16.1034 -16.0133 -15.9340 -15.8173 -15.7846 -15.7693 -15.7551 -15.6998 -15.6619 -15.6432 -15.6169 -13.4540 -13.3110 -13.2358 -13.0734 -12.6732 -12.5232 -12.4483 -12.2614 -12.1261 -12.1000 -11.8783 -11.7999 -11.6283 -11.2489 -10.2573 -10.2372 -10.1455 -10.1222 -10.0969 -10.0345 -9.9622 -9.9386 -9.8813 -9.8535 -9.8334 -9.8157 -9.7421 -9.6629 2.1464 3.6367 3.8974 4.0045 4.6092 4.6979 5.0592 5.5423 5.9422 6.2135 6.2251 6.6941 7.2036 7.4449 8.0897 8.4648 8.5065 8.7439 8.9283 9.1464 9.2486 9.3547 9.6040 9.7041 9.9180 10.0831 10.3592 10.4346 21.4755 21.7996 22.4040 22.7549 22.8274 23.0461 23.3067 23.5260 23.6790 23.7937 24.3258 24.3591 24.4550 24.8760 25.1895 25.3293 25.6152 25.8002 25.8874 26.1576 26.2500 26.5139 26.6189 26.7352 27.0240 27.1146 27.5494 27.6283 27.7932 28.0108 28.2132 28.3161 28.6606 29.1536 29.1924 29.3267 29.8050 30.1626 30.3456 30.6007 30.7371 31.0051 31.2001 31.4296 31.5657 31.8701 32.0275 32.3290 32.4916 32.7762 33.0140 33.1265 33.3147 33.5865 33.6620 33.7443 34.5381 34.9083 35.1165 35.4317 35.9390 36.6288 37.1427 38.1556 38.4570 39.0135 39.7823 40.2736 40.7621 41.0972 47.0107 47.2664 47.6365 47.9590 48.0577 48.0746 48.1920 48.2389 48.2617 48.2946 48.3411 48.4204 48.4563 48.4668 48.5450 48.5514 48.5757 48.6048 48.6198 48.6762 48.6980 48.7194 48.7997 48.8138 48.8732 48.9161 48.9656 48.9797 48.9878 49.0453 49.1146 49.1452 49.2988 49.3514 49.4211 49.5236 49.9432 50.5832 50.6260 51.1718 51.2521 51.6363 51.9147 52.7700 53.1690 53.3175 53.6195 53.8408 53.8820 54.1295 54.4698 54.7969 54.9840 55.3648 55.6628 56.2612 67.6069 67.8658 68.2366 68.3864 68.6468 69.0300 69.2874 69.8074 69.8953 70.0853 70.6036 70.8569 71.2948 72.2541 73.9497 74.2277 74.3763 74.5729 74.6216 74.7558 74.9622 75.2581 75.3558 75.6789 76.1703 76.3959 76.7703 76.9242 687.3800 688.3097 689.5001 689.8760 691.3814 692.9881 693.7805 694.6631 695.2316 695.6035 696.2793 696.3593 696.8120 697.3961 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909524 0.461244 0.460173 -0.950257 0.458467 -0.922894 0.453158 0.451176 0.449866 -0.913390 0.457675 -0.925716 0.465047 -0.939119 0.446988 0.455149 -0.951011 0.449803 0.452348 -0.901316 0.470555 0.471213 -0.904370 0.478669 0.470678 -0.903696 0.471286 0.454440 -0.895291 0.469811 0.477346 -0.960306 0.456159 0.452758 -0.918244 0.459434 0.443948 -0.904428 0.467576 0.459208 0.475600 0.459786 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9095 0.5388 0.5398 8.9503 0.5415 8.9229 0.5468 0.5488 0.5501 8.9134 0.5423 8.9257 0.5350 8.9391 0.5530 0.5449 8.9510 0.5502 0.5477 8.9013 0.5294 0.5288 8.9044 0.5213 0.5293 8.9037 0.5287 0.5456 8.8953 0.5302 0.5227 8.9603 0.5438 0.5472 8.9182 0.5406 0.5561 8.9044 0.5324 0.5408 0.5244 0.5402 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9095 0.4612 0.4602 -0.9503 0.4585 -0.9229 0.4532 0.4512 0.4499 -0.9134 0.4577 -0.9257 0.4650 -0.9391 0.4470 0.4551 -0.9510 0.4498 0.4523 -0.9013 0.4706 0.4712 -0.9044 0.4787 0.4707 -0.9037 0.4713 0.4544 -0.8953 0.4698 0.4773 -0.9603 0.4562 0.4528 -0.9182 0.4594 0.4439 -0.9044 0.4676 0.4592 0.4756 0.4598 1.6333 0.8117 0.8102 1.5974 0.8140 1.6167 0.8228 0.8251 0.7991 1.6271 0.7749 1.6693 0.8064 1.6090 0.8265 0.8149 1.5874 0.8257 0.8165 1.6876 0.7637 0.8050 1.6880 0.7970 0.7633 1.6714 0.8046 0.7867 1.6964 0.7640 0.7936 1.5818 0.8151 0.8253 1.6194 0.8120 0.8060 1.6863 0.7660 0.7735 0.8003 0.8128 1.6333 0.8117 0.8102 1.5974 0.8140 1.6167 0.8228 0.8251 0.7991 1.6271 0.7749 1.6693 0.8064 1.6090 0.8265 0.8149 1.5874 0.8257 0.8165 1.6876 0.7637 0.8050 1.6880 0.7970 0.7633 1.6714 0.8046 0.7867 1.6964 0.7640 0.7936 1.5818 0.8151 0.8253 1.6194 0.8120 0.8060 1.6863 0.7660 0.7735 0.8003 0.8128 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 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1545 0.7747 0.6733 0.6676 0.1421 0.6700 0.1378 0.6791 0.6682 0.1923 0.1333 0.6686 0.1563 0.7527 0.7760 0.1534 0.6604 0.1376 0.1433 0.6849 0.6886 0.1872 0.1421 0.1273 0.6727 0.6999 0.1698 0.1137 0.7614 0.6145 0.1566 0.6018 0.7608 0.1529 0.1283 0.6426 0.7590 0.7626 0.6349 0.1327 0.6819 0.6557 0.1932 0.6825 0.7568 0.7636 0.6030 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018975772 -1067.937367083179 -1.02845 -0.09370 -1.12216 0.59029 0.17228 0.76257 0.04947 -0.02994 0.01953 1.35688 3.44892 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1589,-1.124,-4.0816;.8137,-3.4127,-.3899;1.0639,-1.3826,-1.0591;-1.5162,1.3681,-2.1982;-1.6751,.4469,-1.9105;1.0644,1.4617,-3.1372;1.1001,.5439,-3.5093;-.5866,1.3789,-2.5248;1.5874,1.4207,-2.3121;.8633,-4.0655,.343;1.8033,-4.1455,.5284;.6825,-2.1254,-1.5759;-.281,-1.9215,-1.5548;.6487,2.0104,3.143;.9528,2.4879,2.3445;-.2833,1.8042,2.9362;-.053,-2.5077,2.4076;.2899,-3.082,1.6887;.5962,-1.7863,2.4832;1.7134,-.3374,2.5155;2.6281,-.402,2.8168;1.3608,.5274,2.8529;-1.3877,2.8489,-.034;-1.4665,2.3064,-.8681;-1.9479,3.6201,-.1642;1.3746,.1225,-.1056;1.5042,-.0717,.8593;.4651,.4611,-.196;-1.8884,1.3803,2.1523;-2.6616,1.7286,2.61;-1.7895,1.9333,1.3416;-2.1546,-1.2383,1.2592;-2.0805,-.315,1.574;-1.3926,-1.7113,1.6707;1.3171,3.0943,.599;.3867,3.1291,.3087;1.6307,2.2465,.2546;-1.8702,-1.2469,-1.3391;-2.6133,-1.7336,-1.7096;.306,-1.1832,-4.5259;-2.0123,-1.2376,-.3498;1.0123,-1.5766,-3.222; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1293.8486125959 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.941e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1589,-1.124,-4.0816;.8137,-3.4127,-.3899;1.0639,-1.3826,-1.0591;-1.5162,1.3681,-2.1982;-1.6751,.4469,-1.9105;1.0644,1.4617,-3.1372;1.1001,.5439,-3.5093;-.5866,1.3789,-2.5248;1.5874,1.4207,-2.3121;.8633,-4.0655,.343;1.8033,-4.1455,.5284;.6825,-2.1254,-1.5759;-.281,-1.9215,-1.5548;.6487,2.0104,3.143;.9528,2.4879,2.3445;-.2833,1.8042,2.9362;-.053,-2.5077,2.4076;.2899,-3.082,1.6887;.5962,-1.7863,2.4832;1.7134,-.3374,2.5155;2.6281,-.402,2.8168;1.3608,.5274,2.8529;-1.3877,2.8489,-.034;-1.4665,2.3064,-.8681;-1.9479,3.6201,-.1642;1.3746,.1225,-.1056;1.5042,-.0717,.8593;.4651,.4611,-.196;-1.8884,1.3803,2.1523;-2.6616,1.7286,2.61;-1.7895,1.9333,1.3416;-2.1546,-1.2383,1.2592;-2.0805,-.315,1.574;-1.3926,-1.7113,1.6707;1.3171,3.0943,.599;.3867,3.1291,.3087;1.6307,2.2465,.2546;-1.8702,-1.2469,-1.3391;-2.6133,-1.7336,-1.7096;.306,-1.1832,-4.5259;-2.0123,-1.2376,-.3498;1.0123,-1.5766,-3.222; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3007 GEPOL Volume 1614.7290 GEPOL Surface-area 1252.9482 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04939118 1293.84861260 -2361.89800377 -4051.11179005 1689.21378628 -0.11381434 -2129.25746892 1061.20807774 2.00644672 70.000022765949 70.000022765949 140.000045531898 -70.141291763207 -6.263926235110 -76.405217998317 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3728 -530.3575 -530.3123 -530.3051 -530.2552 -530.1959 -530.0972 -530.0928 -530.0260 -529.9592 -529.9540 -529.8276 -529.7137 -529.6835 -30.6390 -30.4850 -30.4461 -30.2235 -30.1558 -30.1014 -30.0197 -29.9342 -29.8335 -29.7792 -29.5320 -29.5176 -29.4127 -29.2760 -16.2885 -16.2333 -16.1181 -16.1085 -16.0054 -15.9171 -15.8484 -15.7583 -15.7549 -15.7176 -15.7093 -15.6555 -15.6527 -15.6220 -13.4652 -13.2809 -13.2241 -13.0502 -12.6696 -12.4907 -12.4316 -12.1972 -12.1255 -12.0716 -11.8763 -11.7981 -11.6100 -11.2414 -10.2817 -10.2255 -10.1509 -10.1165 -10.0749 -10.0351 -9.9443 -9.9303 -9.8806 -9.8376 -9.8329 -9.7961 -9.7304 -9.6476 2.1337 3.6384 3.8485 3.9928 4.6325 4.6950 5.0356 5.5568 5.7843 6.1538 6.2619 6.7144 7.2736 7.4398 8.0860 8.3620 8.4863 8.8355 8.9513 9.1225 9.2524 9.4121 9.6273 9.7468 9.9168 10.1120 10.3938 10.4935 21.5673 21.6761 22.3885 22.6968 22.8605 23.1271 23.3241 23.4651 23.6444 23.8199 24.2971 24.3783 24.4191 24.8340 25.1101 25.3610 25.3906 25.6637 25.8334 26.0389 26.2242 26.3675 26.6414 26.7726 27.0195 27.1051 27.5598 27.6853 27.8243 28.0296 28.1173 28.3275 28.5365 29.1173 29.2709 29.4256 29.8529 30.2057 30.3323 30.6295 30.6835 31.0501 31.2669 31.4214 31.5329 31.9594 32.0772 32.2837 32.5285 32.7727 33.0227 33.1400 33.3347 33.5313 33.7311 33.7836 34.4392 34.8705 35.1056 35.5115 35.9466 36.5673 36.9591 37.7265 38.6404 39.0220 39.8392 40.2064 40.7369 41.1215 46.9109 47.4225 47.6709 47.9964 48.0478 48.0695 48.2045 48.2452 48.2483 48.3089 48.3644 48.4197 48.4447 48.4927 48.5476 48.5636 48.6083 48.6441 48.6627 48.6812 48.6816 48.7285 48.7971 48.8233 48.8489 48.9173 48.9756 48.9870 49.0205 49.0602 49.0952 49.1658 49.3153 49.3561 49.4529 49.6256 49.7721 50.5167 50.6478 51.0276 51.2793 51.6175 52.1972 52.6809 53.1223 53.3179 53.6603 53.7859 53.8612 54.1689 54.4182 54.8852 54.9865 55.3580 55.8046 56.2382 67.6056 67.7966 68.1377 68.4357 68.6980 68.8811 69.2365 69.6817 69.8866 70.1385 70.7406 70.9964 71.5408 72.3360 74.0264 74.1259 74.3085 74.3575 74.5799 74.7851 74.8856 75.3809 75.5068 75.6976 76.2032 76.4079 76.7537 77.1418 687.3092 688.4220 689.5096 689.8563 691.4384 693.0905 693.7122 694.6807 695.2981 695.7267 696.2548 696.5169 696.9452 697.4975 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.911662 0.462609 0.460897 -0.953367 0.458277 -0.916695 0.455479 0.452836 0.451825 -0.914445 0.457349 -0.926849 0.467361 -0.935890 0.445592 0.455542 -0.953407 0.449665 0.454056 -0.900431 0.472330 0.473012 -0.904790 0.477866 0.469473 -0.905237 0.470934 0.454060 -0.895689 0.469488 0.476893 -0.960915 0.456050 0.453047 -0.924435 0.455820 0.442338 -0.904709 0.468008 0.458483 0.476707 0.462527 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9117 0.5374 0.5391 8.9534 0.5417 8.9167 0.5445 0.5472 0.5482 8.9144 0.5427 8.9268 0.5326 8.9359 0.5544 0.5445 8.9534 0.5503 0.5459 8.9004 0.5277 0.5270 8.9048 0.5221 0.5305 8.9052 0.5291 0.5459 8.8957 0.5305 0.5231 8.9609 0.5440 0.5470 8.9244 0.5442 0.5577 8.9047 0.5320 0.5415 0.5233 0.5375 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9117 0.4626 0.4609 -0.9534 0.4583 -0.9167 0.4555 0.4528 0.4518 -0.9144 0.4573 -0.9268 0.4674 -0.9359 0.4456 0.4555 -0.9534 0.4497 0.4541 -0.9004 0.4723 0.4730 -0.9048 0.4779 0.4695 -0.9052 0.4709 0.4541 -0.8957 0.4695 0.4769 -0.9609 0.4560 0.4530 -0.9244 0.4558 0.4423 -0.9047 0.4680 0.4585 0.4767 0.4625 1.6328 0.8104 0.8098 1.5937 0.8142 1.6228 0.8201 0.8231 0.7899 1.6270 0.7750 1.6704 0.8045 1.6120 0.8271 0.8147 1.5859 0.8260 0.8149 1.6894 0.7623 0.8027 1.6861 0.7977 0.7643 1.6682 0.8046 0.7886 1.6954 0.7644 0.7943 1.5807 0.8151 0.8254 1.6108 0.8150 0.8152 1.6871 0.7656 0.7740 0.7989 0.8104 1.6328 0.8104 0.8098 1.5937 0.8142 1.6228 0.8201 0.8231 0.7899 1.6270 0.7750 1.6704 0.8045 1.6120 0.8271 0.8147 1.5859 0.8260 0.8149 1.6894 0.7623 0.8027 1.6861 0.7977 0.7643 1.6682 0.8046 0.7886 1.6954 0.7644 0.7943 1.5807 0.8151 0.8254 1.6108 0.8150 0.8152 1.6871 0.7656 0.7740 0.7989 0.8104 -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 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1587 0.7750 0.6662 0.6641 0.1444 0.6688 0.1381 0.6791 0.6622 0.1928 0.1333 0.6599 0.1597 0.7661 0.7760 0.1557 0.6532 0.1427 0.1475 0.6910 0.6885 0.1855 0.1362 0.1272 0.6706 0.6963 0.1725 0.1154 0.7596 0.6140 0.1581 0.6021 0.7619 0.1543 0.1232 0.6386 0.7565 0.7630 0.6342 0.1325 0.6819 0.6528 0.1950 0.6909 0.7407 0.7631 0.5999 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019050090 -1067.936322417657 -0.99429 -0.06461 -1.05890 0.65857 0.12455 0.78313 0.06439 -0.02932 0.03507 1.31749 3.34880 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1716,-1.123,-4.0945;.8044,-3.4401,-.3791;1.0566,-1.4098,-1.0731;-1.5075,1.379,-2.1897;-1.6658,.4572,-1.903;1.1051,1.4303,-3.0759;1.1474,.5348,-3.4841;-.5815,1.3897,-2.5194;1.5438,1.3245,-2.2252;.8524,-4.0891,.3559;1.793,-4.1809,.5335;.673,-2.1556,-1.5831;-.2889,-1.9475,-1.5629;.6526,2.0028,3.1326;.9438,2.4992,2.3415;-.2797,1.7925,2.9298;-.0501,-2.4981,2.4073;.2863,-3.0831,1.695;.6044,-1.7809,2.473;1.7376,-.3283,2.4719;2.6519,-.3732,2.7725;1.3715,.5314,2.8086;-1.4,2.8681,-.0298;-1.4704,2.3191,-.8604;-1.9675,3.6335,-.164;1.3663,.1136,-.1523;1.5488,-.0714,.8004;.4534,.4279,-.1766;-1.8858,1.3798,2.1485;-2.6571,1.7198,2.614;-1.7932,1.9416,1.3429;-2.163,-1.2375,1.2625;-2.0873,-.3132,1.5722;-1.3998,-1.7074,1.6737;1.2824,3.1615,.6345;.3499,3.1647,.3454;1.6287,2.34,.2673;-1.8736,-1.2408,-1.3408;-2.6236,-1.7158,-1.7123;.3232,-1.1802,-4.5461;-2.0087,-1.2423,-.3509;1.0197,-1.5782,-3.239; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1293.0178485232 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.958e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1716,-1.123,-4.0945;.8044,-3.4401,-.3791;1.0566,-1.4098,-1.0731;-1.5075,1.379,-2.1897;-1.6658,.4572,-1.903;1.1051,1.4303,-3.0759;1.1474,.5348,-3.4841;-.5815,1.3897,-2.5194;1.5438,1.3245,-2.2252;.8524,-4.0891,.3559;1.793,-4.1809,.5335;.673,-2.1556,-1.5831;-.2889,-1.9475,-1.5629;.6526,2.0028,3.1326;.9438,2.4992,2.3415;-.2797,1.7925,2.9298;-.0501,-2.4981,2.4073;.2863,-3.0831,1.695;.6044,-1.7809,2.473;1.7376,-.3283,2.4719;2.6519,-.3732,2.7725;1.3715,.5314,2.8086;-1.4,2.8681,-.0298;-1.4704,2.3191,-.8604;-1.9675,3.6335,-.164;1.3663,.1136,-.1523;1.5488,-.0714,.8004;.4534,.4279,-.1766;-1.8858,1.3798,2.1485;-2.6571,1.7198,2.614;-1.7932,1.9416,1.3429;-2.163,-1.2375,1.2625;-2.0873,-.3132,1.5722;-1.3998,-1.7074,1.6737;1.2824,3.1615,.6345;.3499,3.1647,.3454;1.6287,2.34,.2673;-1.8736,-1.2408,-1.3408;-2.6236,-1.7158,-1.7123;.3232,-1.1802,-4.5461;-2.0087,-1.2423,-.3509;1.0197,-1.5782,-3.239; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3012 GEPOL Volume 1613.0688 GEPOL Surface-area 1251.4924 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05002141 1293.01784852 -2361.06786993 -4049.38818966 1688.32031973 -0.11318106 -2129.32858105 1061.27855964 2.00638048 70.000007287943 70.000007287943 140.000014575886 -70.150438739967 -6.263927956074 -76.414366696041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3613 -530.3494 -530.3178 -530.2771 -530.2536 -530.1838 -530.1052 -530.0310 -530.0124 -529.9936 -529.9317 -529.8446 -529.7127 -529.6926 -30.6456 -30.4932 -30.4404 -30.2485 -30.1608 -30.1221 -30.0413 -29.9883 -29.8714 -29.7962 -29.5555 -29.5307 -29.4504 -29.2884 -16.2865 -16.2264 -16.1214 -16.1094 -16.0159 -15.9263 -15.8345 -15.7699 -15.7646 -15.7472 -15.7158 -15.6774 -15.6655 -15.6244 -13.4591 -13.2976 -13.2295 -13.0632 -12.6769 -12.5136 -12.4407 -12.2387 -12.1325 -12.0885 -11.8820 -11.8020 -11.6205 -11.2461 -10.2665 -10.2333 -10.1482 -10.1200 -10.0859 -10.0351 -9.9576 -9.9369 -9.8811 -9.8449 -9.8390 -9.8120 -9.7377 -9.6549 2.1472 3.6417 3.8829 4.0058 4.6242 4.7008 5.0552 5.5593 5.8992 6.1932 6.2448 6.7062 7.2491 7.4463 8.0919 8.4386 8.5043 8.7920 8.9497 9.1421 9.2520 9.3865 9.6167 9.7387 9.9193 10.0974 10.3790 10.4627 21.5328 21.7476 22.4042 22.7568 22.8364 23.0803 23.3123 23.5059 23.6686 23.7988 24.3229 24.3693 24.4364 24.8550 25.1618 25.3484 25.5729 25.7226 25.8701 26.1216 26.2491 26.4402 26.6320 26.7235 27.0286 27.1120 27.5580 27.6624 27.8002 28.0094 28.1685 28.3200 28.5912 29.1338 29.2294 29.3536 29.8363 30.1947 30.3294 30.6182 30.7063 31.0324 31.2387 31.4300 31.5619 31.9132 32.0392 32.3096 32.5162 32.7825 33.0214 33.1329 33.3311 33.5727 33.6885 33.7599 34.5235 34.9112 35.1325 35.4679 35.9883 36.6683 37.0746 37.9773 38.5936 39.0278 39.8905 40.2668 40.7465 41.1154 46.9673 47.3652 47.6565 47.9786 48.0515 48.0719 48.1969 48.2418 48.2516 48.2995 48.3508 48.4292 48.4542 48.4652 48.5457 48.5565 48.5903 48.6249 48.6417 48.6749 48.6931 48.7190 48.8045 48.8133 48.8690 48.9117 48.9648 48.9816 48.9948 49.0446 49.1040 49.1571 49.2963 49.3397 49.4360 49.5915 49.7880 50.5270 50.6331 51.0524 51.2588 51.6248 52.0361 52.7312 53.1283 53.3148 53.6442 53.8065 53.8686 54.1423 54.4308 54.8464 54.9852 55.3727 55.7232 56.2521 67.6844 67.8460 68.3499 68.4183 68.7027 68.9640 69.2733 69.7861 69.8736 70.1049 70.6940 70.9271 71.4325 72.3005 74.1080 74.1633 74.4150 74.4975 74.6054 74.7667 74.9336 75.3385 75.4364 75.6967 76.1925 76.4714 76.7747 77.0283 687.3522 688.3968 689.5099 689.8719 691.4125 693.0459 693.7549 694.6928 695.2646 695.6707 696.2789 696.4249 696.8766 697.4476 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.910635 0.461914 0.460493 -0.951829 0.458437 -0.919398 0.454447 0.452044 0.450630 -0.913905 0.457519 -0.926372 0.466202 -0.937513 0.446281 0.455368 -0.952215 0.449718 0.453138 -0.900896 0.471316 0.471963 -0.904584 0.478275 0.470084 -0.904252 0.470713 0.454211 -0.895507 0.469642 0.477152 -0.960598 0.456114 0.452919 -0.921016 0.457752 0.443049 -0.904600 0.467822 0.458848 0.476163 0.461109 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9106 0.5381 0.5395 8.9518 0.5416 8.9194 0.5456 0.5480 0.5494 8.9139 0.5425 8.9264 0.5338 8.9375 0.5537 0.5446 8.9522 0.5503 0.5469 8.9009 0.5287 0.5280 8.9046 0.5217 0.5299 8.9043 0.5293 0.5458 8.8955 0.5304 0.5228 8.9606 0.5439 0.5471 8.9210 0.5422 0.5570 8.9046 0.5322 0.5412 0.5238 0.5389 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9106 0.4619 0.4605 -0.9518 0.4584 -0.9194 0.4544 0.4520 0.4506 -0.9139 0.4575 -0.9264 0.4662 -0.9375 0.4463 0.4554 -0.9522 0.4497 0.4531 -0.9009 0.4713 0.4720 -0.9046 0.4783 0.4701 -0.9043 0.4707 0.4542 -0.8955 0.4696 0.4772 -0.9606 0.4561 0.4529 -0.9210 0.4578 0.4430 -0.9046 0.4678 0.4588 0.4762 0.4611 1.6330 0.8111 0.8101 1.5956 0.8140 1.6203 0.8216 0.8241 0.7944 1.6270 0.7749 1.6698 0.8055 1.6105 0.8269 0.8148 1.5866 0.8259 0.8158 1.6885 0.7631 0.8040 1.6870 0.7974 0.7638 1.6694 0.8052 0.7875 1.6959 0.7642 0.7939 1.5813 0.8151 0.8253 1.6156 0.8134 0.8106 1.6867 0.7657 0.7738 0.7996 0.8117 1.6330 0.8111 0.8101 1.5956 0.8140 1.6203 0.8216 0.8241 0.7944 1.6270 0.7749 1.6698 0.8055 1.6105 0.8269 0.8148 1.5866 0.8259 0.8158 1.6885 0.7631 0.8040 1.6870 0.7974 0.7638 1.6694 0.8052 0.7875 1.6959 0.7642 0.7939 1.5813 0.8151 0.8253 1.6156 0.8134 0.8106 1.6867 0.7657 0.7738 0.7996 0.8117 -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 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1567 0.7748 0.6698 0.6658 0.1432 0.6693 0.1381 0.6790 0.6654 0.1926 0.1332 0.6646 0.1578 0.7602 0.7760 0.1546 0.6568 0.1402 0.1455 0.6879 0.6885 0.1865 0.1393 0.1273 0.6717 0.6980 0.1712 0.1147 0.7606 0.6143 0.1571 0.6019 0.7614 0.1536 0.1258 0.6417 0.7581 0.7628 0.6345 0.1326 0.6819 0.6542 0.1941 0.6866 0.7496 0.7633 0.6014 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019021046 -1067.937392059569 -1.01427 -0.08076 -1.09503 0.60510 0.15124 0.75635 0.06636 -0.03262 0.03373 1.33127 3.38382 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1748,-1.1217,-4.0975;.8028,-3.447,-.3757;1.0558,-1.4169,-1.0771;-1.508,1.3813,-2.1862;-1.6642,.4593,-1.899;1.1094,1.4193,-3.0571;1.1569,.5294,-3.4731;-.5843,1.3929,-2.5198;1.5415,1.3032,-2.2027;.8512,-4.0954,.3594;1.7923,-4.1897,.5343;.6715,-2.1637,-1.5846;-.2899,-1.9548,-1.5648;.6537,2.0017,3.1296;.9424,2.5029,2.3408;-.279,1.792,2.9278;-.0513,-2.4967,2.407;.2842,-3.0836,1.6963;.6045,-1.7805,2.4721;1.7414,-.3272,2.4602;2.6556,-.3659,2.7601;1.3726,.5326,2.7943;-1.4032,2.8736,-.0286;-1.4697,2.3238,-.859;-1.9723,3.6378,-.1639;1.3671,.1116,-.1683;1.5638,-.071,.7811;.4521,.4165,-.1727;-1.8839,1.3799,2.1473;-2.6553,1.7171,2.6142;-1.7936,1.9435,1.3424;-2.1662,-1.2373,1.2635;-2.0905,-.3133,1.5733;-1.4027,-1.7068,1.674;1.2734,3.1799,.6448;.3409,3.1734,.3533;1.6289,2.3633,.2759;-1.8732,-1.2409,-1.3412;-2.6252,-1.713,-1.7121;.3293,-1.1801,-4.5536;-2.0083,-1.2387,-.3512;1.0192,-1.5762,-3.243; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1292.8189246696 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.957e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1748,-1.1217,-4.0975;.8028,-3.447,-.3757;1.0558,-1.4169,-1.0771;-1.508,1.3813,-2.1862;-1.6642,.4593,-1.899;1.1094,1.4193,-3.0571;1.1569,.5294,-3.4731;-.5843,1.3929,-2.5198;1.5415,1.3032,-2.2027;.8512,-4.0954,.3594;1.7923,-4.1897,.5343;.6715,-2.1637,-1.5846;-.2899,-1.9548,-1.5648;.6537,2.0017,3.1296;.9424,2.5029,2.3408;-.279,1.792,2.9278;-.0513,-2.4967,2.407;.2842,-3.0836,1.6963;.6045,-1.7805,2.4721;1.7414,-.3272,2.4602;2.6556,-.3659,2.7601;1.3726,.5326,2.7943;-1.4032,2.8736,-.0286;-1.4697,2.3238,-.859;-1.9723,3.6378,-.1639;1.3671,.1116,-.1683;1.5638,-.071,.7811;.4521,.4165,-.1727;-1.8839,1.3799,2.1473;-2.6553,1.7171,2.6142;-1.7936,1.9435,1.3424;-2.1662,-1.2373,1.2635;-2.0905,-.3133,1.5733;-1.4027,-1.7068,1.674;1.2734,3.1799,.6448;.3409,3.1734,.3533;1.6289,2.3633,.2759;-1.8732,-1.2409,-1.3412;-2.6252,-1.713,-1.7121;.3293,-1.1801,-4.5536;-2.0083,-1.2387,-.3512;1.0192,-1.5762,-3.243; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3013 GEPOL Volume 1612.8464 GEPOL Surface-area 1251.1717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05008669 1292.81892467 -2360.86901136 -4048.99246321 1688.12345185 -0.11296546 -2129.33484936 1061.28476267 2.00637465 69.999992924775 69.999992924775 139.999985849550 -70.151225054221 -6.263896867748 -76.415121921969 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3621 -530.3417 -530.3209 -530.2808 -530.2541 -530.1782 -530.1055 -530.0318 -530.0060 -530.0028 -529.9242 -529.8408 -529.7120 -529.6958 -30.6467 -30.4960 -30.4368 -30.2505 -30.1621 -30.1222 -30.0466 -29.9985 -29.8730 -29.7970 -29.5579 -29.5304 -29.4523 -29.2916 -16.2860 -16.2180 -16.1218 -16.1096 -16.0134 -15.9310 -15.8296 -15.7755 -15.7669 -15.7485 -15.7079 -15.6703 -15.6645 -15.6242 -13.4579 -13.3012 -13.2325 -13.0687 -12.6775 -12.5220 -12.4424 -12.2464 -12.1317 -12.0924 -11.8806 -11.8017 -11.6237 -11.2464 -10.2619 -10.2342 -10.1475 -10.1203 -10.0913 -10.0338 -9.9598 -9.9377 -9.8790 -9.8462 -9.8347 -9.8151 -9.7391 -9.6573 2.1493 3.6424 3.8902 4.0044 4.6201 4.7030 5.0584 5.5573 5.9090 6.1999 6.2418 6.7060 7.2393 7.4451 8.0881 8.4495 8.5068 8.7808 8.9457 9.1493 9.2537 9.3891 9.6213 9.7197 9.9213 10.0958 10.3811 10.4536 21.5065 21.7610 22.4082 22.7620 22.8244 23.0682 23.3093 23.5088 23.6730 23.7968 24.3272 24.3683 24.4408 24.8662 25.1721 25.3406 25.5883 25.7360 25.8749 26.1453 26.2470 26.4625 26.6210 26.7185 27.0339 27.1122 27.5592 27.6512 27.7988 28.0141 28.1815 28.3192 28.6108 29.1439 29.2132 29.3603 29.8394 30.1862 30.3443 30.6157 30.7224 31.0308 31.2298 31.4479 31.5717 31.9013 32.0408 32.3197 32.5080 32.7838 33.0200 33.1283 33.3306 33.5906 33.6802 33.7616 34.5361 34.9080 35.1368 35.4564 35.9860 36.6802 37.0875 37.9999 38.5777 39.0341 39.8753 40.2782 40.7536 41.0947 46.9745 47.3349 47.6515 47.9732 48.0532 48.0740 48.1953 48.2413 48.2553 48.2990 48.3508 48.4266 48.4535 48.4659 48.5463 48.5526 48.5847 48.6221 48.6271 48.6748 48.6959 48.7194 48.8028 48.8126 48.8721 48.9138 48.9663 48.9826 48.9923 49.0436 49.1065 49.1555 49.2961 49.3380 49.4345 49.5719 49.8278 50.5402 50.6353 51.0698 51.2561 51.6279 51.9961 52.7506 53.1433 53.3140 53.6353 53.8117 53.8720 54.1333 54.4387 54.8268 54.9825 55.3691 55.6888 56.2539 67.6752 67.8392 68.3275 68.4066 68.6903 68.9884 69.2844 69.8012 69.8694 70.1010 70.6811 70.9052 71.4381 72.2866 74.0664 74.1760 74.4249 74.5478 74.6373 74.7667 74.9518 75.3186 75.4600 75.6939 76.1872 76.4032 76.7812 76.9889 687.3586 688.3709 689.5118 689.8794 691.4163 693.0383 693.7567 694.7076 695.2565 695.6531 696.2899 696.4043 696.8626 697.4365 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.910286 0.461750 0.460419 -0.951691 0.458355 -0.920389 0.454283 0.452093 0.450416 -0.913808 0.457537 -0.926383 0.465954 -0.938011 0.446447 0.455319 -0.951872 0.449720 0.452918 -0.901012 0.470954 0.471547 -0.904571 0.478378 0.470252 -0.903376 0.470641 0.454334 -0.895466 0.469667 0.477209 -0.960476 0.456109 0.452891 -0.920289 0.458197 0.443254 -0.904562 0.467811 0.458970 0.476037 0.460727 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9103 0.5382 0.5396 8.9517 0.5416 8.9204 0.5457 0.5479 0.5496 8.9138 0.5425 8.9264 0.5340 8.9380 0.5536 0.5447 8.9519 0.5503 0.5471 8.9010 0.5290 0.5285 8.9046 0.5216 0.5297 8.9034 0.5294 0.5457 8.8955 0.5303 0.5228 8.9605 0.5439 0.5471 8.9203 0.5418 0.5567 8.9046 0.5322 0.5410 0.5240 0.5393 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9103 0.4618 0.4604 -0.9517 0.4584 -0.9204 0.4543 0.4521 0.4504 -0.9138 0.4575 -0.9264 0.4660 -0.9380 0.4464 0.4553 -0.9519 0.4497 0.4529 -0.9010 0.4710 0.4715 -0.9046 0.4784 0.4703 -0.9034 0.4706 0.4543 -0.8955 0.4697 0.4772 -0.9605 0.4561 0.4529 -0.9203 0.4582 0.4433 -0.9046 0.4678 0.4590 0.4760 0.4607 1.6331 0.8112 0.8101 1.5958 0.8141 1.6194 0.8218 0.8241 0.7957 1.6270 0.7750 1.6694 0.8057 1.6100 0.8269 0.8148 1.5869 0.8258 0.8160 1.6882 0.7633 0.8045 1.6872 0.7973 0.7637 1.6712 0.8052 0.7872 1.6961 0.7642 0.7938 1.5816 0.8151 0.8253 1.6166 0.8130 0.8094 1.6866 0.7658 0.7737 0.7997 0.8121 1.6331 0.8112 0.8101 1.5958 0.8141 1.6194 0.8218 0.8241 0.7957 1.6270 0.7750 1.6694 0.8057 1.6100 0.8269 0.8148 1.5869 0.8258 0.8160 1.6882 0.7633 0.8045 1.6872 0.7973 0.7637 1.6712 0.8052 0.7872 1.6961 0.7642 0.7938 1.5816 0.8151 0.8253 1.6166 0.8130 0.8094 1.6866 0.7658 0.7737 0.7997 0.8121 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1564 0.7748 0.6705 0.6663 0.1429 0.6693 0.1382 0.6791 0.6658 0.1927 0.1332 0.6652 0.1576 0.7583 0.7760 0.1542 0.6576 0.1397 0.1451 0.6870 0.6885 0.1868 0.1402 0.1274 0.6721 0.6984 0.1708 0.1146 0.7610 0.6145 0.1565 0.6017 0.7612 0.1536 0.1265 0.6429 0.7585 0.7627 0.6345 0.1326 0.6819 0.6546 0.1939 0.6855 0.7515 0.7633 0.6018 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019011257 -1067.937465766154 -1.00386 -0.08368 -1.08755 0.60050 0.15693 0.75743 0.06284 -0.03683 0.02601 1.32557 3.36933 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1737,-1.1189,-4.0983;.8049,-3.447,-.3752;1.0573,-1.4173,-1.0788;-1.5085,1.3823,-2.1858;-1.6642,.4601,-1.899;1.1098,1.4181,-3.0541;1.1578,.5295,-3.4713;-.5851,1.3945,-2.5198;1.5333,1.2985,-2.1979;.8535,-4.0958,.3594;1.7948,-4.1893,.5346;.6715,-2.1641,-1.5852;-.2899,-1.9546,-1.5636;.6544,2.0041,3.1289;.9426,2.5046,2.3395;-.2783,1.7936,2.9273;-.0538,-2.4977,2.4066;.283,-3.0838,1.696;.6016,-1.7811,2.4736;1.7383,-.3277,2.4591;2.6524,-.3653,2.7585;1.37,.533,2.7914;-1.4019,2.8748,-.0292;-1.4716,2.3218,-.8574;-1.9713,3.6388,-.1646;1.3703,.1118,-.173;1.5675,-.0742,.7753;.4545,.4136,-.1724;-1.8822,1.3812,2.147;-2.6544,1.7171,2.6133;-1.7917,1.9452,1.3423;-2.1681,-1.2359,1.2643;-2.0904,-.3115,1.5723;-1.4057,-1.7063,1.6758;1.2755,3.1812,.6444;.3408,3.1752,.3578;1.6262,2.3603,.279;-1.8729,-1.2399,-1.3404;-2.6233,-1.7142,-1.7122;.3285,-1.1813,-4.5543;-2.0047,-1.2455,-.35;1.0207,-1.5732,-3.2433; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1292.8291243160 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.957e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1737,-1.1189,-4.0983;.8049,-3.447,-.3752;1.0573,-1.4173,-1.0788;-1.5085,1.3823,-2.1858;-1.6642,.4601,-1.899;1.1098,1.4181,-3.0541;1.1578,.5295,-3.4713;-.5851,1.3945,-2.5198;1.5333,1.2985,-2.1979;.8535,-4.0958,.3594;1.7948,-4.1893,.5346;.6715,-2.1641,-1.5852;-.2899,-1.9546,-1.5636;.6544,2.0041,3.1289;.9426,2.5046,2.3395;-.2783,1.7936,2.9273;-.0538,-2.4977,2.4066;.283,-3.0838,1.696;.6016,-1.7811,2.4736;1.7383,-.3277,2.4591;2.6524,-.3653,2.7585;1.37,.533,2.7914;-1.4019,2.8748,-.0292;-1.4716,2.3218,-.8574;-1.9713,3.6388,-.1646;1.3703,.1118,-.173;1.5675,-.0742,.7753;.4545,.4136,-.1724;-1.8822,1.3812,2.147;-2.6544,1.7171,2.6133;-1.7917,1.9452,1.3423;-2.1681,-1.2359,1.2643;-2.0904,-.3115,1.5723;-1.4057,-1.7063,1.6758;1.2755,3.1812,.6444;.3408,3.1752,.3578;1.6262,2.3603,.279;-1.8729,-1.2399,-1.3404;-2.6233,-1.7142,-1.7122;.3285,-1.1813,-4.5543;-2.0047,-1.2455,-.35;1.0207,-1.5732,-3.2433; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3013 GEPOL Volume 1612.5024 GEPOL Surface-area 1250.6203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05017417 1292.82912432 -2360.87929849 -4048.98720036 1688.10790188 -0.11315733 -2129.34088197 1061.29070780 2.00636910 69.999991518397 69.999991518397 139.999983036795 -70.151781618686 -6.263931960454 -76.415713579140 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3627 -530.3389 -530.3213 -530.3017 -530.2542 -530.1749 -530.1093 -530.0322 -530.0032 -530.0022 -529.9231 -529.8449 -529.7129 -529.6978 -30.6484 -30.4976 -30.4370 -30.2550 -30.1628 -30.1243 -30.0530 -29.9982 -29.8773 -29.7984 -29.5607 -29.5300 -29.4549 -29.2929 -16.2859 -16.2142 -16.1216 -16.1092 -16.0164 -15.9342 -15.8274 -15.7774 -15.7692 -15.7460 -15.7075 -15.6743 -15.6637 -15.6258 -13.4566 -13.3020 -13.2350 -13.0715 -12.6822 -12.5289 -12.4407 -12.2538 -12.1318 -12.0936 -11.8839 -11.8041 -11.6234 -11.2473 -10.2641 -10.2343 -10.1466 -10.1208 -10.0962 -10.0346 -9.9621 -9.9361 -9.8803 -9.8477 -9.8369 -9.8158 -9.7410 -9.6576 2.1491 3.6418 3.8919 4.0094 4.6192 4.7036 5.0623 5.5569 5.9167 6.2057 6.2399 6.7052 7.2413 7.4484 8.0852 8.4582 8.5026 8.7771 8.9462 9.1497 9.2527 9.3905 9.6171 9.7109 9.9208 10.0976 10.3813 10.4521 21.4979 21.7657 22.4106 22.7635 22.8211 23.0635 23.3043 23.5092 23.6768 23.7909 24.3282 24.3680 24.4418 24.8684 25.1744 25.3398 25.5957 25.7535 25.8791 26.1543 26.2486 26.4694 26.6218 26.7232 27.0339 27.1103 27.5618 27.6505 27.7992 28.0122 28.1884 28.3214 28.6163 29.1415 29.2080 29.3531 29.8440 30.1837 30.3434 30.6126 30.7232 31.0317 31.2299 31.4564 31.5789 31.9004 32.0424 32.3220 32.5031 32.7794 33.0213 33.1297 33.3321 33.5938 33.6827 33.7591 34.5447 34.9013 35.1450 35.4515 35.9935 36.6953 37.1084 38.0384 38.5956 39.0454 39.9070 40.2932 40.7520 41.1068 46.9721 47.3314 47.6526 47.9711 48.0543 48.0761 48.1948 48.2403 48.2560 48.2981 48.3488 48.4266 48.4475 48.4655 48.5446 48.5513 48.5826 48.6207 48.6238 48.6759 48.6952 48.7203 48.7987 48.8128 48.8676 48.9152 48.9645 48.9824 48.9908 49.0471 49.1081 49.1558 49.2931 49.3398 49.4338 49.5730 49.8409 50.5361 50.6329 51.0658 51.2552 51.6277 51.9948 52.7533 53.1364 53.3086 53.6353 53.8066 53.8647 54.1337 54.4415 54.8281 54.9877 55.3723 55.6791 56.2486 67.6679 67.8282 68.3109 68.4471 68.6836 68.9870 69.2886 69.7974 69.8693 70.0994 70.6788 70.8958 71.4347 72.2874 74.0612 74.1605 74.4292 74.5630 74.6779 74.7774 74.9513 75.3119 75.4541 75.6877 76.2003 76.3661 76.7900 76.9771 687.3558 688.3718 689.5145 689.8835 691.4226 693.0446 693.7411 694.7181 695.2499 695.6549 696.2934 696.3970 696.8612 697.4324 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.910275 0.461697 0.460485 -0.951660 0.458429 -0.920947 0.454359 0.452098 0.450420 -0.913818 0.457533 -0.926326 0.465840 -0.938074 0.446304 0.455351 -0.951814 0.449684 0.452925 -0.900943 0.470821 0.471343 -0.904642 0.478425 0.470275 -0.903071 0.470800 0.454656 -0.895480 0.469675 0.477233 -0.960462 0.456087 0.452952 -0.920176 0.458129 0.443099 -0.904546 0.467817 0.459072 0.476019 0.460705 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9103 0.5383 0.5395 8.9517 0.5416 8.9209 0.5456 0.5479 0.5496 8.9138 0.5425 8.9263 0.5342 8.9381 0.5537 0.5446 8.9518 0.5503 0.5471 8.9009 0.5292 0.5287 8.9046 0.5216 0.5297 8.9031 0.5292 0.5453 8.8955 0.5303 0.5228 8.9605 0.5439 0.5470 8.9202 0.5419 0.5569 8.9045 0.5322 0.5409 0.5240 0.5393 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9103 0.4617 0.4605 -0.9517 0.4584 -0.9209 0.4544 0.4521 0.4504 -0.9138 0.4575 -0.9263 0.4658 -0.9381 0.4463 0.4554 -0.9518 0.4497 0.4529 -0.9009 0.4708 0.4713 -0.9046 0.4784 0.4703 -0.9031 0.4708 0.4547 -0.8955 0.4697 0.4772 -0.9605 0.4561 0.4530 -0.9202 0.4581 0.4431 -0.9045 0.4678 0.4591 0.4760 0.4607 1.6331 0.8113 0.8100 1.5959 0.8140 1.6189 0.8218 0.8242 0.7960 1.6269 0.7750 1.6694 0.8058 1.6099 0.8270 0.8148 1.5869 0.8259 0.8160 1.6882 0.7634 0.8048 1.6871 0.7973 0.7637 1.6722 0.8049 0.7867 1.6961 0.7642 0.7938 1.5816 0.8152 0.8252 1.6169 0.8131 0.8096 1.6866 0.7658 0.7736 0.7998 0.8121 1.6331 0.8113 0.8100 1.5959 0.8140 1.6189 0.8218 0.8242 0.7960 1.6269 0.7750 1.6694 0.8058 1.6099 0.8270 0.8148 1.5869 0.8259 0.8160 1.6882 0.7634 0.8048 1.6871 0.7973 0.7637 1.6722 0.8049 0.7867 1.6961 0.7642 0.7938 1.5816 0.8152 0.8252 1.6169 0.8131 0.8096 1.6866 0.7658 0.7736 0.7998 0.8121 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1565 0.7747 0.6706 0.6664 0.1429 0.6693 0.1381 0.6791 0.6658 0.1929 0.1331 0.6652 0.1576 0.7578 0.7760 0.1540 0.6577 0.1396 0.1451 0.6869 0.6883 0.1868 0.1405 0.1275 0.6723 0.6984 0.1708 0.1147 0.7611 0.6147 0.1561 0.6015 0.7612 0.1536 0.1266 0.6433 0.7584 0.7627 0.6344 0.1326 0.6820 0.6546 0.1939 0.6854 0.7514 0.7633 0.6018 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019013799 -1067.937493769344 -1.01084 -0.08486 -1.09570 0.57814 0.15543 0.73357 0.07470 -0.03888 0.03582 1.31908 3.35283 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1705,-1.1163,-4.0988;.8092,-3.4448,-.3755;1.0609,-1.4159,-1.0795;-1.5121,1.3808,-2.185;-1.6655,.4584,-1.8978;1.1012,1.4196,-3.06;1.1612,.5299,-3.4731;-.5897,1.3949,-2.5214;1.5295,1.3085,-2.2055;.8586,-4.0937,.3589;1.8,-4.1849,.5351;.6739,-2.1625,-1.5852;-.2876,-1.9531,-1.5618;.6544,2.0075,3.1299;.9447,2.5048,2.3392;-.2782,1.7974,2.9274;-.0578,-2.5004,2.407;.2808,-3.0851,1.6961;.5963,-1.7827,2.4754;1.7305,-.3295,2.4621;2.6444,-.3683,2.7616;1.3641,.5322,2.7939;-1.3995,2.8739,-.0299;-1.4699,2.3221,-.8589;-1.9678,3.639,-.1642;1.3739,.1114,-.1727;1.5684,-.0751,.7755;.4581,.4117,-.1716;-1.8803,1.3823,2.1468;-2.653,1.7187,2.6119;-1.789,1.9455,1.3414;-2.1696,-1.2351,1.2651;-2.0905,-.3111,1.5735;-1.4076,-1.7068,1.6757;1.2804,3.1736,.6427;.345,3.1707,.3579;1.6266,2.3507,.2782;-1.8702,-1.2426,-1.339;-2.6194,-1.7187,-1.7108;.3242,-1.1802,-4.5525;-2.005,-1.2426,-.3488;1.0206,-1.5698,-3.2427; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1292.9420952747 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.952e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1705,-1.1163,-4.0988;.8092,-3.4448,-.3755;1.0609,-1.4159,-1.0795;-1.5121,1.3808,-2.185;-1.6655,.4584,-1.8978;1.1012,1.4196,-3.06;1.1612,.5299,-3.4731;-.5897,1.3949,-2.5214;1.5295,1.3085,-2.2055;.8586,-4.0937,.3589;1.8,-4.1849,.5351;.6739,-2.1625,-1.5852;-.2876,-1.9531,-1.5618;.6544,2.0075,3.1299;.9447,2.5048,2.3392;-.2782,1.7974,2.9274;-.0578,-2.5004,2.407;.2808,-3.0851,1.6961;.5963,-1.7827,2.4754;1.7305,-.3295,2.4621;2.6444,-.3683,2.7616;1.3641,.5322,2.7939;-1.3995,2.8739,-.0299;-1.4699,2.3221,-.8589;-1.9678,3.639,-.1642;1.3739,.1114,-.1727;1.5684,-.0751,.7755;.4581,.4117,-.1716;-1.8803,1.3823,2.1468;-2.653,1.7187,2.6119;-1.789,1.9455,1.3414;-2.1696,-1.2351,1.2651;-2.0905,-.3111,1.5735;-1.4076,-1.7068,1.6757;1.2804,3.1736,.6427;.345,3.1707,.3579;1.6266,2.3507,.2782;-1.8702,-1.2426,-1.339;-2.6194,-1.7187,-1.7108;.3242,-1.1802,-4.5525;-2.005,-1.2426,-.3488;1.0206,-1.5698,-3.2427; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3014 GEPOL Volume 1612.2313 GEPOL Surface-area 1250.4541 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05022640 1292.94209527 -2360.99232167 -4049.20374518 1688.21142350 -0.11314325 -2129.34501159 1061.29478519 2.00636528 69.999997127801 69.999997127801 139.999994255601 -70.152356980219 -6.264049226370 -76.416406206588 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3615 -530.3396 -530.3199 -530.3028 -530.2552 -530.1726 -530.1091 -530.0309 -530.0071 -529.9983 -529.9204 -529.8412 -529.7130 -529.6973 -30.6501 -30.4984 -30.4379 -30.2565 -30.1627 -30.1253 -30.0570 -29.9999 -29.8792 -29.7986 -29.5608 -29.5294 -29.4537 -29.2931 -16.2838 -16.2098 -16.1221 -16.1105 -16.0166 -15.9357 -15.8288 -15.7781 -15.7695 -15.7459 -15.7052 -15.6732 -15.6645 -15.6270 -13.4579 -13.3026 -13.2361 -13.0732 -12.6846 -12.5327 -12.4420 -12.2530 -12.1343 -12.0945 -11.8859 -11.8040 -11.6242 -11.2475 -10.2651 -10.2339 -10.1471 -10.1198 -10.0987 -10.0341 -9.9649 -9.9359 -9.8785 -9.8453 -9.8335 -9.8153 -9.7403 -9.6580 2.1503 3.6435 3.8916 4.0106 4.6205 4.7053 5.0640 5.5630 5.9156 6.2066 6.2425 6.7100 7.2493 7.4502 8.0822 8.4569 8.5051 8.7829 8.9515 9.1546 9.2538 9.4004 9.6195 9.7107 9.9222 10.0993 10.3881 10.4532 21.4918 21.7632 22.4113 22.7597 22.8187 23.0632 23.3031 23.5059 23.6775 23.7881 24.3252 24.3700 24.4397 24.8678 25.1765 25.3368 25.5896 25.7452 25.8792 26.1619 26.2481 26.4613 26.6212 26.7204 27.0355 27.1151 27.5641 27.6576 27.8009 28.0140 28.1931 28.3241 28.6095 29.1433 29.2074 29.3643 29.8580 30.1840 30.3494 30.6151 30.7271 31.0380 31.2332 31.4660 31.5861 31.8977 32.0501 32.3246 32.5047 32.7842 33.0268 33.1310 33.3337 33.5948 33.6861 33.7635 34.5494 34.9012 35.1521 35.4488 36.0004 36.7022 37.1028 38.0051 38.6141 39.0536 39.9274 40.3020 40.7563 41.0991 46.9678 47.3396 47.6543 47.9729 48.0553 48.0776 48.1956 48.2409 48.2562 48.2997 48.3487 48.4257 48.4384 48.4668 48.5429 48.5482 48.5816 48.6192 48.6218 48.6760 48.6932 48.7215 48.7979 48.8137 48.8644 48.9116 48.9653 48.9851 48.9915 49.0450 49.1036 49.1531 49.2856 49.3348 49.4383 49.5750 49.8320 50.5312 50.6329 51.0532 51.2629 51.6340 52.0026 52.7485 53.1305 53.3027 53.6387 53.8013 53.8644 54.1310 54.4448 54.8260 54.9883 55.3705 55.6761 56.2487 67.6701 67.8266 68.3034 68.4832 68.6895 68.9954 69.2942 69.7966 69.8714 70.1041 70.7024 70.9001 71.4562 72.2866 74.0565 74.1470 74.4410 74.5828 74.7040 74.7997 74.9539 75.3201 75.4756 75.6847 76.2026 76.3591 76.8105 76.9804 687.3555 688.3814 689.5195 689.8860 691.4320 693.0534 693.7388 694.7304 695.2510 695.6582 696.3024 696.4033 696.8686 697.4384 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.910285 0.461687 0.460572 -0.951844 0.458365 -0.920633 0.454544 0.452272 0.450447 -0.913914 0.457491 -0.926564 0.465914 -0.938196 0.446304 0.455321 -0.951822 0.449641 0.452986 -0.900848 0.470776 0.471186 -0.904728 0.478425 0.470247 -0.902615 0.470657 0.454670 -0.895546 0.469654 0.477242 -0.960423 0.456092 0.452956 -0.920433 0.458059 0.443095 -0.904551 0.467860 0.459113 0.476073 0.460751 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9103 0.5383 0.5394 8.9518 0.5416 8.9206 0.5455 0.5477 0.5496 8.9139 0.5425 8.9266 0.5341 8.9382 0.5537 0.5447 8.9518 0.5504 0.5470 8.9008 0.5292 0.5288 8.9047 0.5216 0.5298 8.9026 0.5293 0.5453 8.8955 0.5303 0.5228 8.9604 0.5439 0.5470 8.9204 0.5419 0.5569 8.9046 0.5321 0.5409 0.5239 0.5392 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9103 0.4617 0.4606 -0.9518 0.4584 -0.9206 0.4545 0.4523 0.4504 -0.9139 0.4575 -0.9266 0.4659 -0.9382 0.4463 0.4553 -0.9518 0.4496 0.4530 -0.9008 0.4708 0.4712 -0.9047 0.4784 0.4702 -0.9026 0.4707 0.4547 -0.8955 0.4697 0.4772 -0.9604 0.4561 0.4530 -0.9204 0.4581 0.4431 -0.9046 0.4679 0.4591 0.4761 0.4608 1.6331 0.8113 0.8099 1.5957 0.8141 1.6194 0.8216 0.8240 0.7956 1.6267 0.7750 1.6692 0.8058 1.6098 0.8271 0.8148 1.5869 0.8259 0.8160 1.6883 0.7634 0.8050 1.6869 0.7973 0.7637 1.6728 0.8050 0.7866 1.6960 0.7642 0.7938 1.5817 0.8152 0.8252 1.6167 0.8131 0.8099 1.6867 0.7657 0.7736 0.7997 0.8121 1.6331 0.8113 0.8099 1.5957 0.8141 1.6194 0.8216 0.8240 0.7956 1.6267 0.7750 1.6692 0.8058 1.6098 0.8271 0.8148 1.5869 0.8259 0.8160 1.6883 0.7634 0.8050 1.6869 0.7973 0.7637 1.6728 0.8050 0.7866 1.6960 0.7642 0.7938 1.5817 0.8152 0.8252 1.6167 0.8131 0.8099 1.6867 0.7657 0.7736 0.7997 0.8121 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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1567 0.7747 0.6704 0.6663 0.1430 0.6692 0.1380 0.6792 0.6654 0.1931 0.1330 0.6649 0.1579 0.7584 0.7761 0.1538 0.6573 0.1397 0.1454 0.6868 0.6882 0.1869 0.1406 0.1276 0.6725 0.6981 0.1708 0.1149 0.7611 0.6149 0.1557 0.6012 0.7612 0.1538 0.1264 0.6439 0.7585 0.7627 0.6342 0.1326 0.6820 0.6545 0.1941 0.6856 0.7507 0.7633 0.6016 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019016352 -1067.937507954742 -0.99628 -0.08324 -1.07952 0.58840 0.15468 0.74307 0.07901 -0.04381 0.03520 1.31101 3.33233 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1705,-1.1163,-4.0988;.8092,-3.4448,-.3755;1.0609,-1.4159,-1.0795;-1.5121,1.3808,-2.185;-1.6655,.4584,-1.8978;1.1012,1.4196,-3.06;1.1612,.5299,-3.4731;-.5897,1.3949,-2.5214;1.5295,1.3085,-2.2055;.8586,-4.0937,.3589;1.8,-4.1849,.5351;.6739,-2.1625,-1.5852;-.2876,-1.9531,-1.5618;.6544,2.0075,3.1299;.9447,2.5048,2.3392;-.2782,1.7974,2.9274;-.0578,-2.5004,2.407;.2808,-3.0851,1.6961;.5963,-1.7827,2.4754;1.7305,-.3295,2.4621;2.6444,-.3683,2.7616;1.3641,.5322,2.7939;-1.3995,2.8739,-.0299;-1.4699,2.3221,-.8589;-1.9678,3.639,-.1642;1.3739,.1114,-.1727;1.5684,-.0751,.7755;.4581,.4117,-.1716;-1.8803,1.3823,2.1468;-2.653,1.7187,2.6119;-1.789,1.9455,1.3414;-2.1696,-1.2351,1.2651;-2.0905,-.3111,1.5735;-1.4076,-1.7068,1.6757;1.2804,3.1736,.6427;.345,3.1707,.3579;1.6266,2.3507,.2782;-1.8702,-1.2426,-1.339;-2.6194,-1.7187,-1.7108;.3242,-1.1802,-4.5525;-2.005,-1.2426,-.3488;1.0206,-1.5698,-3.2427; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1292.9420952747 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.952e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.1705,-1.1163,-4.0988;.8092,-3.4448,-.3755;1.0609,-1.4159,-1.0795;-1.5121,1.3808,-2.185;-1.6655,.4584,-1.8978;1.1012,1.4196,-3.06;1.1612,.5299,-3.4731;-.5897,1.3949,-2.5214;1.5295,1.3085,-2.2055;.8586,-4.0937,.3589;1.8,-4.1849,.5351;.6739,-2.1625,-1.5852;-.2876,-1.9531,-1.5618;.6544,2.0075,3.1299;.9447,2.5048,2.3392;-.2782,1.7974,2.9274;-.0578,-2.5004,2.407;.2808,-3.0851,1.6961;.5963,-1.7827,2.4754;1.7305,-.3295,2.4621;2.6444,-.3683,2.7616;1.3641,.5322,2.7939;-1.3995,2.8739,-.0299;-1.4699,2.3221,-.8589;-1.9678,3.639,-.1642;1.3739,.1114,-.1727;1.5684,-.0751,.7755;.4581,.4117,-.1716;-1.8803,1.3823,2.1468;-2.653,1.7187,2.6119;-1.789,1.9455,1.3414;-2.1696,-1.2351,1.2651;-2.0905,-.3111,1.5735;-1.4076,-1.7068,1.6757;1.2804,3.1736,.6427;.345,3.1707,.3579;1.6266,2.3507,.2782;-1.8702,-1.2426,-1.339;-2.6194,-1.7187,-1.7108;.3242,-1.1802,-4.5525;-2.005,-1.2426,-.3488;1.0206,-1.5698,-3.2427; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3014 GEPOL Volume 1612.2313 GEPOL Surface-area 1250.4541 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05021884 1292.94209527 -2360.99231412 -4049.20321375 1688.21089963 -0.11314375 -2129.34455302 1061.29433418 2.00636570 69.999997129563 69.999997129563 139.999994259127 -70.152343400774 -6.264048771716 -76.416392172490 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -530.3618 -530.3390 -530.3205 -530.3002 -530.2550 -530.1728 -530.1084 -530.0306 -530.0039 -529.9992 -529.9215 -529.8419 -529.7130 -529.6977 -30.6499 -30.4983 -30.4378 -30.2565 -30.1626 -30.1252 -30.0566 -29.9993 -29.8789 -29.7986 -29.5606 -29.5293 -29.4538 -29.2931 -16.2837 -16.2094 -16.1221 -16.1105 -16.0161 -15.9356 -15.8287 -15.7781 -15.7696 -15.7455 -15.7051 -15.6732 -15.6645 -15.6270 -13.4579 -13.3026 -13.2360 -13.0732 -12.6845 -12.5325 -12.4416 -12.2530 -12.1343 -12.0943 -11.8859 -11.8038 -11.6242 -11.2475 -10.2647 -10.2338 -10.1471 -10.1199 -10.0982 -10.0339 -9.9647 -9.9355 -9.8786 -9.8455 -9.8339 -9.8148 -9.7402 -9.6582 2.1505 3.6435 3.8917 4.0108 4.6205 4.7053 5.0641 5.5632 5.9158 6.2068 6.2424 6.7100 7.2495 7.4502 8.0824 8.4570 8.5051 8.7830 8.9515 9.1545 9.2539 9.4003 9.6196 9.7109 9.9223 10.0993 10.3880 10.4531 21.4920 21.7632 22.4113 22.7598 22.8188 23.0633 23.3030 23.5059 23.6776 23.7882 24.3252 24.3701 24.4397 24.8679 25.1765 25.3368 25.5897 25.7454 25.8793 26.1621 26.2481 26.4617 26.6212 26.7207 27.0355 27.1152 27.5641 27.6577 27.8009 28.0141 28.1932 28.3242 28.6095 29.1434 29.2074 29.3646 29.8581 30.1841 30.3495 30.6151 30.7270 31.0382 31.2332 31.4660 31.5862 31.8977 32.0503 32.3247 32.5047 32.7843 33.0268 33.1311 33.3338 33.5949 33.6860 33.7634 34.5494 34.9012 35.1521 35.4488 36.0004 36.7024 37.1029 38.0054 38.6144 39.0537 39.9277 40.3021 40.7562 41.0990 46.9680 47.3398 47.6543 47.9728 48.0554 48.0776 48.1957 48.2411 48.2564 48.2998 48.3488 48.4257 48.4385 48.4669 48.5430 48.5482 48.5815 48.6193 48.6219 48.6760 48.6932 48.7216 48.7980 48.8139 48.8646 48.9119 48.9653 48.9851 48.9916 49.0450 49.1036 49.1532 49.2856 49.3349 49.4382 49.5754 49.8320 50.5313 50.6328 51.0534 51.2630 51.6341 52.0027 52.7485 53.1306 53.3028 53.6387 53.8013 53.8644 54.1309 54.4447 54.8262 54.9883 55.3707 55.6762 56.2488 67.6704 67.8272 68.3037 68.4831 68.6897 68.9956 69.2942 69.7966 69.8715 70.1041 70.7025 70.9001 71.4560 72.2866 74.0566 74.1477 74.4411 74.5828 74.7038 74.7996 74.9539 75.3203 75.4754 75.6847 76.2026 76.3595 76.8104 76.9804 687.3561 688.3815 689.5195 689.8858 691.4328 693.0549 693.7394 694.7303 695.2510 695.6581 696.3023 696.4035 696.8683 697.4383 -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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.910281 0.461688 0.460576 -0.951849 0.458362 -0.920643 0.454553 0.452283 0.450463 -0.913913 0.457480 -0.926577 0.465920 -0.938222 0.446311 0.455323 -0.951831 0.449642 0.452996 -0.900839 0.470769 0.471178 -0.904742 0.478426 0.470248 -0.902559 0.470636 0.454658 -0.895555 0.469656 0.477247 -0.960422 0.456091 0.452962 -0.920395 0.458036 0.443077 -0.904549 0.467862 0.459111 0.476071 0.460751 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 H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9103 0.5383 0.5394 8.9518 0.5416 8.9206 0.5454 0.5477 0.5495 8.9139 0.5425 8.9266 0.5341 8.9382 0.5537 0.5447 8.9518 0.5504 0.5470 8.9008 0.5292 0.5288 8.9047 0.5216 0.5298 8.9026 0.5294 0.5453 8.8956 0.5303 0.5228 8.9604 0.5439 0.5470 8.9204 0.5420 0.5569 8.9045 0.5321 0.5409 0.5239 0.5392 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9103 0.4617 0.4606 -0.9518 0.4584 -0.9206 0.4546 0.4523 0.4505 -0.9139 0.4575 -0.9266 0.4659 -0.9382 0.4463 0.4553 -0.9518 0.4496 0.4530 -0.9008 0.4708 0.4712 -0.9047 0.4784 0.4702 -0.9026 0.4706 0.4547 -0.8956 0.4697 0.4772 -0.9604 0.4561 0.4530 -0.9204 0.4580 0.4431 -0.9045 0.4679 0.4591 0.4761 0.4608 1.6331 0.8113 0.8099 1.5957 0.8141 1.6194 0.8216 0.8240 0.7956 1.6267 0.7750 1.6692 0.8058 1.6098 0.8271 0.8148 1.5869 0.8259 0.8160 1.6883 0.7634 0.8050 1.6869 0.7973 0.7637 1.6729 0.8050 0.7866 1.6960 0.7642 0.7938 1.5817 0.8152 0.8252 1.6167 0.8131 0.8099 1.6867 0.7657 0.7736 0.7997 0.8121 1.6331 0.8113 0.8099 1.5957 0.8141 1.6194 0.8216 0.8240 0.7956 1.6267 0.7750 1.6692 0.8058 1.6098 0.8271 0.8148 1.5869 0.8259 0.8160 1.6883 0.7634 0.8050 1.6869 0.7973 0.7637 1.6729 0.8050 0.7866 1.6960 0.7642 0.7938 1.5817 0.8152 0.8252 1.6167 0.8131 0.8099 1.6867 0.7657 0.7736 0.7997 0.8121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1568 0.7747 0.6704 0.6663 0.1430 0.6692 0.1380 0.6792 0.6654 0.1932 0.1330 0.6649 0.1580 0.7584 0.7761 0.1538 0.6572 0.1397 0.1454 0.6868 0.6882 0.1868 0.1406 0.1276 0.6725 0.6981 0.1708 0.1150 0.7612 0.6149 0.1556 0.6012 0.7612 0.1538 0.1264 0.6440 0.7585 0.7627 0.6342 0.1326 0.6820 0.6545 0.1941 0.6856 0.7507 0.7633 0.6016 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019016352 -1067.937500400713 -0.99628 -0.08313 -1.07940 0.58840 0.15476 0.74316 0.07901 -0.04393 0.03509 1.31096 3.33221