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:-1.8832,-.1134,.5622;-.0193,-3.2637,-2.6769;2.5881,.2412,1.0188;.1111,1.3617,-.4102;-.6313,.8184,-.0352;.3841,-.2176,3.9076;.1298,-.9258,3.2805;.2745,2.0689,.2433;-.2935,.4738,3.7593;-.0545,-2.4709,-2.1323;.5125,-1.8056,-2.5969;2.4552,-.0614,.1011;1.6356,.4005,-.1667;-.4542,-1.9888,1.9938;.2548,-2.2653,1.3487;-.9171,-2.793,2.2488;1.4075,-2.5702,.2314;1.8484,-1.6906,.1885;.896,-2.6233,-.6002;.6676,2.9496,1.7895;1.3763,2.3619,2.1357;1.0027,3.8489,1.8619;-1.4532,1.7578,3.1731;-.7725,2.2959,2.7272;-1.8647,1.2635,2.455;-2.6392,.6319,-3.6417;-2.5184,.1329,-4.456;-1.758,1.02,-3.4603;2.3749,1.018,2.6691;3.084,1.2163,3.2885;1.6857,.5158,3.1832;-2.5859,-1.3743,-1.7363;-1.7229,-1.7981,-1.9073;-2.6473,-.663,-2.4071;-.1284,1.54,-3.0307;-.066,1.5916,-2.0435;.1812,2.3881,-3.3634;1.527,-.6275,-3.2705;2.1662,-.4924,-2.5638;-1.4247,-.8084,1.077;.9749,.1832,-3.2568;-2.2055,-.5663,-.2528; 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 1291.1040866667 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 0.026 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:-1.8832,-.1134,.5622;-.0193,-3.2637,-2.6769;2.5881,.2412,1.0188;.1111,1.3617,-.4102;-.6313,.8184,-.0352;.3841,-.2176,3.9076;.1298,-.9258,3.2805;.2745,2.0689,.2433;-.2935,.4738,3.7593;-.0545,-2.4709,-2.1323;.5125,-1.8056,-2.5969;2.4552,-.0614,.1011;1.6356,.4005,-.1667;-.4542,-1.9888,1.9938;.2548,-2.2653,1.3487;-.9171,-2.793,2.2488;1.4075,-2.5702,.2314;1.8484,-1.6906,.1885;.896,-2.6233,-.6002;.6676,2.9496,1.7895;1.3763,2.3619,2.1357;1.0027,3.8489,1.8619;-1.4532,1.7578,3.1731;-.7725,2.2959,2.7272;-1.8647,1.2635,2.455;-2.6392,.6319,-3.6417;-2.5184,.1329,-4.456;-1.758,1.02,-3.4603;2.3749,1.018,2.6691;3.084,1.2163,3.2885;1.6857,.5158,3.1832;-2.5859,-1.3743,-1.7363;-1.7229,-1.7981,-1.9073;-2.6473,-.663,-2.4071;-.1284,1.54,-3.0307;-.066,1.5916,-2.0435;.1812,2.3881,-3.3634;1.527,-.6275,-3.2705;2.1662,-.4924,-2.5638;-1.4247,-.8084,1.077;.9749,.1832,-3.2568;-2.2055,-.5663,-.2528; 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 3000 GEPOL Volume 1597.7085 GEPOL Surface-area 1231.5010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05239386 1291.10408667 -2359.15648053 -4047.69386242 1688.53738190 -0.09652824 -2129.34730502 1061.29491116 2.00636721 70.000188003518 70.000188003518 140.000376007035 -70.156482294611 -6.267329267228 -76.423811561839 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 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24.0884 24.1504 24.3585 24.8771 24.9359 25.0450 25.2020 25.3889 25.6524 25.8428 26.0198 26.2688 26.4483 26.5896 26.8516 27.0969 27.2861 27.3738 27.6782 27.8832 28.1138 28.3709 28.4536 28.8065 29.0061 29.2065 29.5533 29.8508 30.3777 30.6521 30.7877 31.0245 31.0915 31.1672 31.5140 31.7597 31.8844 32.2870 32.3284 32.6336 32.7106 32.9774 33.0520 33.2964 33.4875 33.7617 34.0366 34.2539 34.6795 34.9788 35.8150 36.0798 36.3953 37.6201 37.9595 38.5296 39.2872 39.5725 39.8914 40.9875 41.2225 46.7865 47.4092 47.5793 48.0169 48.0998 48.1684 48.1894 48.2115 48.2638 48.3484 48.3616 48.3736 48.4571 48.4931 48.5102 48.5579 48.6094 48.6251 48.6613 48.7049 48.7236 48.7627 48.7905 48.8287 48.8624 48.8810 48.9634 49.0239 49.0510 49.1001 49.1612 49.2037 49.3015 49.3529 49.4537 49.8596 50.0428 50.2867 50.8263 51.0849 51.6284 52.0122 52.8251 52.8869 53.0371 53.4275 53.7121 53.7944 53.8955 54.2064 54.4009 54.7390 55.3739 55.4093 55.8570 56.2236 67.5583 67.9560 68.6741 68.8745 69.2527 69.5105 69.7224 69.9434 70.1623 70.7003 70.9789 71.2734 71.8367 72.4815 73.5422 73.9163 74.1144 74.4450 74.8626 75.1972 75.3454 75.3800 75.4335 75.7177 76.0927 76.2799 76.5674 76.7736 686.8051 688.3508 689.5627 690.5168 692.1068 693.1777 693.5829 694.5532 695.6625 695.7786 696.4337 696.5949 696.9207 697.3615 -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 -0.953739 0.468503 0.454361 -0.938174 0.465749 -0.947513 0.458334 0.465778 0.446988 -0.895961 0.470622 -0.945981 0.451083 -0.903801 0.471795 0.467610 -0.953617 0.453293 0.453543 -0.895407 0.470784 0.472347 -0.915067 0.457199 0.449461 -0.913487 0.457417 0.463500 -0.903103 0.468969 0.470493 -0.953398 0.451301 0.447987 -0.897653 0.483002 0.472124 -0.910718 0.458181 0.456978 0.465074 0.455144 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 8.9537 0.5315 0.5456 8.9382 0.5343 8.9475 0.5417 0.5342 0.5530 8.8960 0.5294 8.9460 0.5489 8.9038 0.5282 0.5324 8.9536 0.5467 0.5465 8.8954 0.5292 0.5277 8.9151 0.5428 0.5505 8.9135 0.5426 0.5365 8.9031 0.5310 0.5295 8.9534 0.5487 0.5520 8.8977 0.5170 0.5279 8.9107 0.5418 0.5430 0.5349 0.5449 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 -0.9537 0.4685 0.4544 -0.9382 0.4657 -0.9475 0.4583 0.4658 0.4470 -0.8960 0.4706 -0.9460 0.4511 -0.9038 0.4718 0.4676 -0.9536 0.4533 0.4535 -0.8954 0.4708 0.4723 -0.9151 0.4572 0.4495 -0.9135 0.4574 0.4635 -0.9031 0.4690 0.4705 -0.9534 0.4513 0.4480 -0.8977 0.4830 0.4721 -0.9107 0.4582 0.4570 0.4651 0.4551 1.6033 0.7647 0.8156 1.6502 0.8117 1.5989 0.8138 0.8050 0.8261 1.6930 0.8037 1.5980 0.8209 1.6836 0.8048 0.7660 1.5924 0.8224 0.8184 1.6912 0.8000 0.7630 1.6239 0.8131 0.7996 1.6271 0.7750 0.8082 1.6828 0.7654 0.8048 1.5853 0.8194 0.8272 1.6994 0.7873 0.7624 1.6383 0.7807 0.8144 0.8080 0.8225 1.6033 0.7647 0.8156 1.6502 0.8117 1.5989 0.8138 0.8050 0.8261 1.6930 0.8037 1.5980 0.8209 1.6836 0.8048 0.7660 1.5924 0.8224 0.8184 1.6912 0.8000 0.7630 1.6239 0.8131 0.7996 1.6271 0.7750 0.8082 1.6828 0.7654 0.8048 1.5853 0.8194 0.8272 1.6994 0.7873 0.7624 1.6383 0.7807 0.8144 0.8080 0.8225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1876 0.6721 0.6498 0.7638 0.6953 0.1196 0.6204 0.6741 0.1366 0.1598 0.6785 0.6830 0.1890 0.1352 0.1273 0.1442 0.6276 0.1335 0.1279 0.1726 0.6801 0.1623 0.6037 0.7636 0.1384 0.1973 0.6608 0.6840 0.6466 0.7601 0.1228 0.1475 0.6898 0.7553 0.7762 0.6719 0.1503 0.1350 0.7629 0.6131 0.6894 0.6778 0.1711 0.6220 0.7601 0.1427 0.7656 0.6652 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018760037 -1067.936302465608 1.92481 0.29131 2.21612 1.21183 0.40891 1.62073 -1.15101 -0.26056 -1.41157 3.08715 7.84691 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:-1.8824,-.1136,.5643;-.0207,-3.2652,-2.6758;2.5889,.241,1.0193;.1122,1.3612,-.4099;-.6309,.8188,-.0355;.3816,-.2163,3.9106;.1273,-.926,3.2852;.2758,2.0685,.2434;-.2969,.4734,3.761;-.0557,-2.4717,-2.1321;.5102,-1.8068,-2.5984;2.4577,-.0615,.1015;1.6385,.4011,-.1676;-.4507,-1.9889,1.9943;.255,-2.2656,1.3459;-.9157,-2.7925,2.2471;1.4109,-2.5707,.2303;1.8514,-1.6909,.1872;.8992,-2.6227,-.6012;.6682,2.9495,1.7899;1.3759,2.3621,2.138;1.0033,3.8486,1.8627;-1.456,1.7582,3.1683;-.7742,2.2961,2.7238;-1.8661,1.265,2.4485;-2.6413,.6338,-3.6398;-2.5201,.1347,-4.4534;-1.7597,1.0208,-3.4584;2.3751,1.0184,2.6717;3.0824,1.2176,3.2928;1.6868,.5133,3.1833;-2.5867,-1.3726,-1.734;-1.7249,-1.7985,-1.9069;-2.6478,-.6634,-2.4071;-.1286,1.5397,-3.0312;-.0662,1.5919,-2.0438;.1809,2.3879,-3.3645;1.5265,-.6287,-3.2728;2.1676,-.4941,-2.5674;-1.4223,-.8102,1.0756;.9751,.1825,-3.2576;-2.2052,-.5639,-.252; 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 1290.8783741267 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 0.013 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:-1.8824,-.1136,.5643;-.0207,-3.2652,-2.6758;2.5889,.241,1.0193;.1122,1.3612,-.4099;-.6309,.8188,-.0355;.3816,-.2163,3.9106;.1273,-.926,3.2852;.2758,2.0685,.2434;-.2969,.4734,3.761;-.0557,-2.4717,-2.1321;.5102,-1.8068,-2.5984;2.4577,-.0615,.1015;1.6385,.4011,-.1676;-.4507,-1.9889,1.9943;.255,-2.2656,1.3459;-.9157,-2.7925,2.2471;1.4109,-2.5707,.2303;1.8514,-1.6909,.1872;.8992,-2.6227,-.6012;.6682,2.9495,1.7899;1.3759,2.3621,2.138;1.0033,3.8486,1.8627;-1.456,1.7582,3.1683;-.7742,2.2961,2.7238;-1.8661,1.265,2.4485;-2.6413,.6338,-3.6398;-2.5201,.1347,-4.4534;-1.7597,1.0208,-3.4584;2.3751,1.0184,2.6717;3.0824,1.2176,3.2928;1.6868,.5133,3.1833;-2.5867,-1.3726,-1.734;-1.7249,-1.7985,-1.9069;-2.6478,-.6634,-2.4071;-.1286,1.5397,-3.0312;-.0662,1.5919,-2.0438;.1809,2.3879,-3.3645;1.5265,-.6287,-3.2728;2.1676,-.4941,-2.5674;-1.4223,-.8102,1.0756;.9751,.1825,-3.2576;-2.2052,-.5639,-.252; 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 2999 GEPOL Volume 1597.9027 GEPOL Surface-area 1231.7777 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05244385 1290.87837413 -2358.93081797 -4047.24372695 1688.31290897 -0.09655329 -2129.34784962 1061.29540577 2.00636678 70.000188719704 70.000188719704 140.000377439408 -70.156152323032 -6.267190938095 -76.423343261127 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 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24.0924 24.1528 24.3586 24.8775 24.9365 25.0458 25.2066 25.3912 25.6506 25.8406 26.0243 26.2712 26.4502 26.5912 26.8537 27.0959 27.2960 27.3772 27.6834 27.8890 28.1192 28.3732 28.4525 28.8089 29.0112 29.2079 29.5525 29.8455 30.3729 30.6478 30.7833 31.0171 31.0846 31.1634 31.5110 31.7574 31.8770 32.2788 32.3234 32.6283 32.7033 32.9717 33.0494 33.2882 33.4833 33.7552 34.0288 34.2463 34.6838 34.9735 35.8125 36.0697 36.3848 37.6242 37.9502 38.5234 39.2862 39.5699 39.8835 40.9872 41.2176 46.7790 47.4067 47.5754 48.0170 48.0967 48.1683 48.1844 48.2128 48.2617 48.3452 48.3611 48.3736 48.4577 48.4900 48.5062 48.5551 48.6066 48.6209 48.6615 48.7029 48.7230 48.7618 48.7916 48.8270 48.8614 48.8802 48.9660 49.0199 49.0494 49.0989 49.1593 49.2018 49.3011 49.3532 49.4515 49.8697 50.0444 50.2906 50.8225 51.0858 51.6278 52.0153 52.8223 52.8900 53.0383 53.4283 53.7140 53.7958 53.9019 54.2039 54.4026 54.7350 55.3780 55.4103 55.8631 56.2185 67.5630 67.9501 68.6784 68.8658 69.2479 69.5105 69.7059 69.9296 70.1532 70.6813 70.9656 71.2710 71.8272 72.4791 73.5386 73.9158 74.1104 74.4343 74.8475 75.1770 75.3262 75.3503 75.3993 75.6918 76.0671 76.2883 76.5573 76.7576 686.8015 688.3440 689.5519 690.5075 692.1065 693.1625 693.5755 694.5418 695.6496 695.7694 696.4096 696.5843 696.9176 697.3528 -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 -0.953702 0.468504 0.454360 -0.938148 0.465731 -0.947435 0.458323 0.465795 0.446912 -0.895918 0.470601 -0.945844 0.451102 -0.903773 0.471742 0.467591 -0.953563 0.453261 0.453492 -0.895418 0.470786 0.472349 -0.915266 0.457125 0.449350 -0.913545 0.457418 0.463514 -0.903016 0.469022 0.470438 -0.953223 0.451282 0.448021 -0.897598 0.482979 0.472123 -0.910771 0.458189 0.456947 0.465051 0.455211 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 8.9537 0.5315 0.5456 8.9381 0.5343 8.9474 0.5417 0.5342 0.5531 8.8959 0.5294 8.9458 0.5489 8.9038 0.5283 0.5324 8.9536 0.5467 0.5465 8.8954 0.5292 0.5277 8.9153 0.5429 0.5506 8.9135 0.5426 0.5365 8.9030 0.5310 0.5296 8.9532 0.5487 0.5520 8.8976 0.5170 0.5279 8.9108 0.5418 0.5431 0.5349 0.5448 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 -0.9537 0.4685 0.4544 -0.9381 0.4657 -0.9474 0.4583 0.4658 0.4469 -0.8959 0.4706 -0.9458 0.4511 -0.9038 0.4717 0.4676 -0.9536 0.4533 0.4535 -0.8954 0.4708 0.4723 -0.9153 0.4571 0.4494 -0.9135 0.4574 0.4635 -0.9030 0.4690 0.4704 -0.9532 0.4513 0.4480 -0.8976 0.4830 0.4721 -0.9108 0.4582 0.4569 0.4651 0.4552 1.6035 0.7647 0.8156 1.6502 0.8117 1.5989 0.8137 0.8049 0.8262 1.6930 0.8037 1.5981 0.8209 1.6835 0.8049 0.7660 1.5924 0.8224 0.8184 1.6912 0.8000 0.7630 1.6236 0.8132 0.7999 1.6270 0.7749 0.8082 1.6829 0.7654 0.8049 1.5855 0.8194 0.8271 1.6995 0.7873 0.7624 1.6381 0.7807 0.8144 0.8080 0.8225 1.6035 0.7647 0.8156 1.6502 0.8117 1.5989 0.8137 0.8049 0.8262 1.6930 0.8037 1.5981 0.8209 1.6835 0.8049 0.7660 1.5924 0.8224 0.8184 1.6912 0.8000 0.7630 1.6236 0.8132 0.7999 1.6270 0.7749 0.8082 1.6829 0.7654 0.8049 1.5855 0.8194 0.8271 1.6995 0.7873 0.7624 1.6381 0.7807 0.8144 0.8080 0.8225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1875 0.6722 0.6497 0.7638 0.6956 0.1193 0.6206 0.6741 0.1365 0.1597 0.6788 0.6834 0.1885 0.1350 0.1272 0.1440 0.6279 0.1333 0.1278 0.1724 0.6802 0.1622 0.6040 0.7637 0.1384 0.1972 0.6609 0.6842 0.6467 0.7601 0.1228 0.1475 0.6899 0.7551 0.7762 0.6720 0.1502 0.1350 0.7629 0.6137 0.6896 0.6778 0.1711 0.6221 0.7601 0.1426 0.7656 0.6652 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018751901 -1067.936411892002 1.91946 0.29186 2.21132 1.20699 0.40776 1.61475 -1.16364 -0.26226 -1.42591 3.08716 7.84694 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:-1.88,-.1133,.5657;-.026,-3.2696,-2.674;2.5938,.2389,1.0205;.1168,1.3607,-.4099;-.6252,.8168,-.0365;.3695,-.2158,3.9216;.1205,-.9243,3.2932;.2792,2.0679,.2436;-.3077,.4726,3.7658;-.0599,-2.4741,-2.1327;.5055,-1.8119,-2.6019;2.4656,-.0612,.1021;1.6459,.4008,-.1673;-.4431,-1.9885,1.9908;.2656,-2.2632,1.3459;-.9072,-2.7934,2.2398;1.4215,-2.5726,.2255;1.8612,-1.6922,.1809;.9075,-2.6214,-.6045;.6709,2.9487,1.7925;1.3778,2.3612,2.1404;1.0064,3.847,1.8664;-1.4658,1.7599,3.1519;-.7814,2.2966,2.7095;-1.8716,1.2671,2.429;-2.6479,.64,-3.6324;-2.5274,.1416,-4.4451;-1.7653,1.0246,-3.4531;2.374,1.0153,2.6819;3.0802,1.2196,3.3024;1.6847,.5181,3.1969;-2.5912,-1.3708,-1.7295;-1.7297,-1.7959,-1.9067;-2.6499,-.6587,-2.3998;-.1289,1.5388,-3.0332;-.0656,1.5921,-2.0458;.1801,2.3871,-3.3683;1.5258,-.6326,-3.2809;2.1685,-.4982,-2.5763;-1.42,-.808,1.0797;.9744,.1787,-3.2636;-2.2029,-.5679,-.2486; 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 1290.0705982375 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 2.981e-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:-1.88,-.1133,.5657;-.026,-3.2696,-2.674;2.5938,.2389,1.0205;.1168,1.3607,-.4099;-.6252,.8168,-.0365;.3695,-.2158,3.9216;.1205,-.9243,3.2932;.2792,2.0679,.2436;-.3077,.4726,3.7658;-.0599,-2.4741,-2.1327;.5055,-1.8119,-2.6019;2.4656,-.0612,.1021;1.6459,.4008,-.1673;-.4431,-1.9885,1.9908;.2656,-2.2632,1.3459;-.9072,-2.7934,2.2398;1.4215,-2.5726,.2255;1.8612,-1.6922,.1809;.9075,-2.6214,-.6045;.6709,2.9487,1.7925;1.3778,2.3612,2.1404;1.0064,3.847,1.8664;-1.4658,1.7599,3.1519;-.7814,2.2966,2.7095;-1.8716,1.2671,2.429;-2.6479,.64,-3.6324;-2.5274,.1416,-4.4451;-1.7653,1.0246,-3.4531;2.374,1.0153,2.6819;3.0802,1.2196,3.3024;1.6847,.5181,3.1969;-2.5912,-1.3708,-1.7295;-1.7297,-1.7959,-1.9067;-2.6499,-.6587,-2.3998;-.1289,1.5388,-3.0332;-.0656,1.5921,-2.0458;.1801,2.3871,-3.3683;1.5258,-.6326,-3.2809;2.1685,-.4982,-2.5763;-1.42,-.808,1.0797;.9744,.1787,-3.2636;-2.2029,-.5679,-.2486; 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 3001 GEPOL Volume 1598.7863 GEPOL Surface-area 1232.8142 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05221228 1290.07059824 -2358.12281051 -4045.61407091 1687.49126040 -0.09678760 -2129.34689962 1061.29468735 2.00636725 70.000187570333 70.000187570333 140.000375140666 -70.155868102869 -6.266693351806 -76.422561454675 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 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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 8.9537 0.5315 0.5459 8.9379 0.5344 8.9467 0.5419 0.5342 0.5535 8.8956 0.5297 8.9450 0.5489 8.9035 0.5287 0.5324 8.9531 0.5468 0.5470 8.8953 0.5293 0.5276 8.9162 0.5431 0.5509 8.9132 0.5427 0.5367 8.9025 0.5309 0.5300 8.9526 0.5488 0.5520 8.8975 0.5172 0.5279 8.9107 0.5419 0.5431 0.5352 0.5446 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 -0.9537 0.4685 0.4541 -0.9379 0.4656 -0.9467 0.4581 0.4658 0.4465 -0.8956 0.4703 -0.9450 0.4511 -0.9035 0.4713 0.4676 -0.9531 0.4532 0.4530 -0.8953 0.4707 0.4724 -0.9162 0.4569 0.4491 -0.9132 0.4573 0.4633 -0.9025 0.4691 0.4700 -0.9526 0.4512 0.4480 -0.8975 0.4828 0.4721 -0.9107 0.4581 0.4569 0.4648 0.4554 1.6041 0.7646 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0.1425 0.6292 0.1328 0.1275 0.1714 0.6805 0.1619 0.6053 0.7637 0.1383 0.1965 0.6613 0.6852 0.6473 0.7601 0.1226 0.1470 0.6903 0.7545 0.7763 0.6724 0.1501 0.1349 0.7629 0.6163 0.6900 0.6780 0.1715 0.6227 0.7600 0.1422 0.7660 0.6659 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018726053 -1067.936397700351 1.92837 0.29599 2.22437 1.21291 0.40327 1.61618 -1.16859 -0.26688 -1.43547 3.10168 7.88385 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:-1.8778,-.1133,.5678;-.0287,-3.2707,-2.6742;2.5975,.2382,1.0211;.1199,1.3596,-.4104;-.6228,.8173,-.0364;.3625,-.2145,3.9267;.1184,-.923,3.2966;.2832,2.0672,.2424;-.3129,.4743,3.7654;-.0619,-2.475,-2.1332;.5035,-1.8136,-2.603;2.4697,-.0604,.1022;1.6495,.4009,-.1662;-.4384,-1.9885,1.99;.2707,-2.263,1.3457;-.9029,-2.7938,2.2376;1.4269,-2.573,.2229;1.8659,-1.6923,.1794;.9118,-2.6214,-.6063;.6718,2.9485,1.7923;1.3767,2.3607,2.144;1.0073,3.8469,1.8674;-1.4729,1.7615,3.1425;-.7844,2.2958,2.7035;-1.8735,1.2661,2.4184;-2.651,.6427,-3.627;-2.5326,.1456,-4.4415;-1.7679,1.0275,-3.4498;2.373,1.0149,2.6874;3.0779,1.2188,3.3095;1.6833,.517,3.2004;-2.593,-1.37,-1.7258;-1.7317,-1.7951,-1.9035;-2.6527,-.6584,-2.3967;-.129,1.5382,-3.0339;-.0628,1.5913,-2.047;.1797,2.3862,-3.3695;1.5247,-.6344,-3.2852;2.1674,-.5012,-2.5807;-1.4161,-.81,1.0774;.974,.1771,-3.267;-2.2035,-.5643,-.2474; 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 1289.7553051994 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 2.984e-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:-1.8778,-.1133,.5678;-.0287,-3.2707,-2.6742;2.5975,.2382,1.0211;.1199,1.3596,-.4104;-.6228,.8173,-.0364;.3625,-.2145,3.9267;.1184,-.923,3.2966;.2832,2.0672,.2424;-.3129,.4743,3.7654;-.0619,-2.475,-2.1332;.5035,-1.8136,-2.603;2.4697,-.0604,.1022;1.6495,.4009,-.1662;-.4384,-1.9885,1.99;.2707,-2.263,1.3457;-.9029,-2.7938,2.2376;1.4269,-2.573,.2229;1.8659,-1.6923,.1794;.9118,-2.6214,-.6063;.6718,2.9485,1.7923;1.3767,2.3607,2.144;1.0073,3.8469,1.8674;-1.4729,1.7615,3.1425;-.7844,2.2958,2.7035;-1.8735,1.2661,2.4184;-2.651,.6427,-3.627;-2.5326,.1456,-4.4415;-1.7679,1.0275,-3.4498;2.373,1.0149,2.6874;3.0779,1.2188,3.3095;1.6833,.517,3.2004;-2.593,-1.37,-1.7258;-1.7317,-1.7951,-1.9035;-2.6527,-.6584,-2.3967;-.129,1.5382,-3.0339;-.0628,1.5913,-2.047;.1797,2.3862,-3.3695;1.5247,-.6344,-3.2852;2.1674,-.5012,-2.5807;-1.4161,-.81,1.0774;.974,.1771,-3.267;-2.2035,-.5643,-.2474; 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 3000 GEPOL Volume 1599.0551 GEPOL Surface-area 1233.1744 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05216170 1289.75530520 -2357.80746690 -4044.97297359 1687.16550669 -0.09691330 -2129.34358444 1061.29142274 2.00637029 70.000185692761 70.000185692761 140.000371385522 -70.155352136007 -6.266468034924 -76.421820170931 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 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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 8.9536 0.5315 0.5459 8.9378 0.5344 8.9465 0.5420 0.5342 0.5536 8.8955 0.5297 8.9448 0.5488 8.9033 0.5288 0.5324 8.9530 0.5468 0.5471 8.8952 0.5294 0.5276 8.9166 0.5433 0.5511 8.9131 0.5427 0.5367 8.9023 0.5309 0.5302 8.9525 0.5488 0.5520 8.8975 0.5172 0.5279 8.9107 0.5418 0.5430 0.5352 0.5445 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 -0.9536 0.4685 0.4541 -0.9378 0.4656 -0.9465 0.4580 0.4658 0.4464 -0.8955 0.4703 -0.9448 0.4512 -0.9033 0.4712 0.4676 -0.9530 0.4532 0.4529 -0.8952 0.4706 0.4724 -0.9166 0.4567 0.4489 -0.9131 0.4573 0.4633 -0.9023 0.4691 0.4698 -0.9525 0.4512 0.4480 -0.8975 0.4828 0.4721 -0.9107 0.4582 0.4570 0.4648 0.4555 1.6045 0.7647 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0.1711 0.6805 0.1617 0.6059 0.7637 0.1383 0.1961 0.6615 0.6855 0.6475 0.7601 0.1226 0.1469 0.6904 0.7540 0.7763 0.6725 0.1501 0.1348 0.7629 0.6172 0.6901 0.6779 0.1716 0.6229 0.7601 0.1420 0.7661 0.6661 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018716493 -1067.936424620202 1.93536 0.29777 2.23313 1.20842 0.40080 1.60923 -1.17583 -0.26985 -1.44568 3.10910 7.90269 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:-1.8734,-.1128,.5681;-.0313,-3.271,-2.6739;2.6009,.2369,1.0227;.1257,1.3584,-.4118;-.6163,.8157,-.0371;.3566,-.2126,3.9287;.1153,-.9231,3.3002;.2872,2.0665,.2409;-.3201,.4748,3.7655;-.0641,-2.4753,-2.1334;.5001,-1.8139,-2.6045;2.4745,-.0594,.1029;1.6564,.4036,-.1672;-.4328,-1.9891,1.9899;.2721,-2.2637,1.3413;-.8992,-2.7939,2.2365;1.4323,-2.5725,.2204;1.8711,-1.6919,.178;.9162,-2.6223,-.6081;.6717,2.9478,1.7924;1.3765,2.3593,2.1437;1.0076,3.8466,1.8681;-1.4778,1.7603,3.1336;-.79,2.2963,2.6962;-1.88,1.2666,2.4092;-2.6546,.647,-3.6218;-2.5368,.1475,-4.4363;-1.7709,1.031,-3.4443;2.372,1.0149,2.6928;3.0748,1.2195,3.3173;1.6812,.5168,3.2037;-2.5949,-1.3684,-1.7231;-1.735,-1.7956,-1.901;-2.6555,-.6553,-2.3923;-.1283,1.5375,-3.0344;-.0616,1.5902,-2.0481;.1806,2.385,-3.3693;1.5223,-.6367,-3.2893;2.1664,-.5052,-2.5864;-1.4122,-.8079,1.0805;.9733,.1755,-3.2696;-2.2012,-.5662,-.2449; 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 1289.6326843041 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 2.985e-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 0.027 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:-1.8734,-.1128,.5681;-.0313,-3.271,-2.6739;2.6009,.2369,1.0227;.1257,1.3584,-.4118;-.6163,.8157,-.0371;.3566,-.2126,3.9287;.1153,-.9231,3.3002;.2872,2.0665,.2409;-.3201,.4748,3.7655;-.0641,-2.4753,-2.1334;.5001,-1.8139,-2.6045;2.4745,-.0594,.1029;1.6564,.4036,-.1672;-.4328,-1.9891,1.9899;.2721,-2.2637,1.3413;-.8992,-2.7939,2.2365;1.4323,-2.5725,.2204;1.8711,-1.6919,.178;.9162,-2.6223,-.6081;.6717,2.9478,1.7924;1.3765,2.3593,2.1437;1.0076,3.8466,1.8681;-1.4778,1.7603,3.1336;-.79,2.2963,2.6962;-1.88,1.2666,2.4092;-2.6546,.647,-3.6218;-2.5368,.1475,-4.4363;-1.7709,1.031,-3.4443;2.372,1.0149,2.6928;3.0748,1.2195,3.3173;1.6812,.5168,3.2037;-2.5949,-1.3684,-1.7231;-1.735,-1.7956,-1.901;-2.6555,-.6553,-2.3923;-.1283,1.5375,-3.0344;-.0616,1.5902,-2.0481;.1806,2.385,-3.3693;1.5223,-.6367,-3.2893;2.1664,-.5052,-2.5864;-1.4122,-.8079,1.0805;.9733,.1755,-3.2696;-2.2012,-.5662,-.2449; 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 3001 GEPOL Volume 1599.2610 GEPOL Surface-area 1233.3435 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05218785 1289.63268430 -2357.68487216 -4044.73994685 1687.05507469 -0.09674596 -2129.34516396 1061.29297610 2.00636885 70.000190136038 70.000190136038 140.000380272075 -70.155302602706 -6.266370120925 -76.421672723631 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 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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 8.9535 0.5315 0.5460 8.9376 0.5344 8.9464 0.5420 0.5342 0.5537 8.8955 0.5298 8.9446 0.5488 8.9032 0.5289 0.5324 8.9529 0.5467 0.5471 8.8952 0.5295 0.5276 8.9170 0.5433 0.5511 8.9131 0.5426 0.5367 8.9022 0.5309 0.5304 8.9524 0.5488 0.5519 8.8975 0.5173 0.5279 8.9106 0.5418 0.5431 0.5353 0.5443 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 -0.9535 0.4685 0.4540 -0.9376 0.4656 -0.9464 0.4580 0.4658 0.4463 -0.8955 0.4702 -0.9446 0.4512 -0.9032 0.4711 0.4676 -0.9529 0.4533 0.4529 -0.8952 0.4705 0.4724 -0.9170 0.4567 0.4489 -0.9131 0.4574 0.4633 -0.9022 0.4691 0.4696 -0.9524 0.4512 0.4481 -0.8975 0.4827 0.4721 -0.9106 0.4582 0.4569 0.4647 0.4557 1.6050 0.7647 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0.1709 0.6805 0.1616 0.6062 0.7638 0.1382 0.1959 0.6616 0.6858 0.6476 0.7601 0.1225 0.1469 0.6905 0.7535 0.7763 0.6726 0.1502 0.1346 0.7629 0.6179 0.6902 0.6778 0.1717 0.6231 0.7601 0.1419 0.7663 0.6662 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018709825 -1067.936495731262 1.92361 0.29680 2.22042 1.20131 0.39914 1.60045 -1.17254 -0.27335 -1.44588 3.09552 7.86820 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:-1.8701,-.1125,.5697;-.0338,-3.2719,-2.6726;2.6038,.2368,1.024;.1302,1.357,-.4124;-.6136,.8162,-.0381;.3511,-.2111,3.9289;.112,-.9223,3.3006;.2914,2.0653,.2402;-.3254,.4761,3.764;-.0656,-2.4752,-2.1336;.4987,-1.815,-2.6063;2.4788,-.0586,.104;1.6593,.4019,-.1664;-.4301,-1.99,1.989;.2791,-2.2629,1.3445;-.8955,-2.796,2.2338;1.4352,-2.5718,.2183;1.8751,-1.6919,.1757;.9162,-2.6216,-.6082;.672,2.9467,1.7918;1.3757,2.3585,2.146;1.0077,3.8456,1.8675;-1.4828,1.7606,3.1274;-.7924,2.2955,2.693;-1.8809,1.2642,2.4026;-2.6569,.6496,-3.6173;-2.5416,.1507,-4.4324;-1.7724,1.0322,-3.4407;2.3701,1.0138,2.6963;3.0723,1.2205,3.3208;1.6782,.519,3.2089;-2.5956,-1.3666,-1.7205;-1.7368,-1.7955,-1.8994;-2.658,-.6545,-2.3906;-.128,1.537,-3.0344;-.0597,1.5899,-2.0483;.181,2.3842,-3.3699;1.5206,-.6385,-3.292;2.1653,-.5066,-2.5896;-1.4076,-.8095,1.0783;.9712,.1733,-3.272;-2.1993,-.5622,-.2448; 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 1289.6679645744 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 2.987e-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:-1.8701,-.1125,.5697;-.0338,-3.2719,-2.6726;2.6038,.2368,1.024;.1302,1.357,-.4124;-.6136,.8162,-.0381;.3511,-.2111,3.9289;.112,-.9223,3.3006;.2914,2.0653,.2402;-.3254,.4761,3.764;-.0656,-2.4752,-2.1336;.4987,-1.815,-2.6063;2.4788,-.0586,.104;1.6593,.4019,-.1664;-.4301,-1.99,1.989;.2791,-2.2629,1.3445;-.8955,-2.796,2.2338;1.4352,-2.5718,.2183;1.8751,-1.6919,.1757;.9162,-2.6216,-.6082;.672,2.9467,1.7918;1.3757,2.3585,2.146;1.0077,3.8456,1.8675;-1.4828,1.7606,3.1274;-.7924,2.2955,2.693;-1.8809,1.2642,2.4026;-2.6569,.6496,-3.6173;-2.5416,.1507,-4.4324;-1.7724,1.0322,-3.4407;2.3701,1.0138,2.6963;3.0723,1.2205,3.3208;1.6782,.519,3.2089;-2.5956,-1.3666,-1.7205;-1.7368,-1.7955,-1.8994;-2.658,-.6545,-2.3906;-.128,1.537,-3.0344;-.0597,1.5899,-2.0483;.181,2.3842,-3.3699;1.5206,-.6385,-3.292;2.1653,-.5066,-2.5896;-1.4076,-.8095,1.0783;.9712,.1733,-3.272;-2.1993,-.5622,-.2448; 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 3005 GEPOL Volume 1599.2188 GEPOL Surface-area 1233.1787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05214702 1289.66796457 -2357.72011159 -4044.81253180 1687.09242021 -0.09673329 -2129.34524192 1061.29309490 2.00636870 70.000187828070 70.000187828070 140.000375656141 -70.155585432920 -6.266370451511 -76.421955884431 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 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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 8.9535 0.5316 0.5462 8.9375 0.5344 8.9463 0.5420 0.5342 0.5538 8.8955 0.5299 8.9445 0.5486 8.9031 0.5290 0.5324 8.9528 0.5467 0.5472 8.8953 0.5295 0.5276 8.9172 0.5434 0.5512 8.9132 0.5425 0.5367 8.9021 0.5309 0.5304 8.9524 0.5488 0.5518 8.8973 0.5173 0.5280 8.9105 0.5418 0.5430 0.5353 0.5442 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 -0.9535 0.4684 0.4538 -0.9375 0.4656 -0.9463 0.4580 0.4658 0.4462 -0.8955 0.4701 -0.9445 0.4514 -0.9031 0.4710 0.4676 -0.9528 0.4533 0.4528 -0.8953 0.4705 0.4724 -0.9172 0.4566 0.4488 -0.9132 0.4575 0.4633 -0.9021 0.4691 0.4696 -0.9524 0.4512 0.4482 -0.8973 0.4827 0.4720 -0.9105 0.4582 0.4570 0.4647 0.4558 1.6053 0.7648 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0.1709 0.6803 0.1614 0.6065 0.7637 0.1383 0.1956 0.6617 0.6860 0.6475 0.7601 0.1223 0.1470 0.6907 0.7530 0.7762 0.6726 0.1502 0.1346 0.7630 0.6182 0.6903 0.6777 0.1718 0.6232 0.7602 0.1419 0.7664 0.6663 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018709965 -1067.936436470068 1.92461 0.29672 2.22133 1.19812 0.39703 1.59514 -1.17361 -0.27634 -1.44994 3.09534 7.86773 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:-1.8664,-.1125,.5698;-.0366,-3.2726,-2.6723;2.6071,.2368,1.0259;.134,1.3561,-.4132;-.608,.8136,-.0384;.3458,-.2095,3.9303;.1126,-.9204,3.2991;.2942,2.0645,.2396;-.3286,.4781,3.7588;-.0671,-2.4759,-2.1329;.4967,-1.8158,-2.6066;2.4829,-.0583,.106;1.6636,.403,-.165;-.4271,-1.9912,1.9891;.2807,-2.2641,1.3432;-.8933,-2.7966,2.2334;1.4373,-2.5713,.217;1.8765,-1.691,.1766;.9203,-2.6202,-.6106;.6724,2.9463,1.7908;1.3745,2.3583,2.1482;1.008,3.8447,1.8674;-1.4877,1.7613,3.1221;-.794,2.2943,2.6904;-1.8807,1.262,2.3964;-2.659,.6513,-3.6131;-2.5466,.154,-4.4286;-1.7739,1.0334,-3.4396;2.3673,1.0144,2.7001;3.068,1.2207,3.3263;1.6749,.5177,3.2102;-2.5966,-1.3663,-1.7192;-1.7371,-1.7931,-1.899;-2.6591,-.6514,-2.3861;-.1291,1.5368,-3.0351;-.0569,1.5895,-2.0489;.1801,2.3839,-3.3718;1.5181,-.6402,-3.2945;2.1637,-.5098,-2.5923;-1.4044,-.8093,1.079;.9697,.1726,-3.2737;-2.1975,-.5633,-.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 1289.6632865174 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 2.987e-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:-1.8664,-.1125,.5698;-.0366,-3.2726,-2.6723;2.6071,.2368,1.0259;.134,1.3561,-.4132;-.608,.8136,-.0384;.3458,-.2095,3.9303;.1126,-.9204,3.2991;.2942,2.0645,.2396;-.3286,.4781,3.7588;-.0671,-2.4759,-2.1329;.4967,-1.8158,-2.6066;2.4829,-.0583,.106;1.6636,.403,-.165;-.4271,-1.9912,1.9891;.2807,-2.2641,1.3432;-.8933,-2.7966,2.2334;1.4373,-2.5713,.217;1.8765,-1.691,.1766;.9203,-2.6202,-.6106;.6724,2.9463,1.7908;1.3745,2.3583,2.1482;1.008,3.8447,1.8674;-1.4877,1.7613,3.1221;-.794,2.2943,2.6904;-1.8807,1.262,2.3964;-2.659,.6513,-3.6131;-2.5466,.154,-4.4286;-1.7739,1.0334,-3.4396;2.3673,1.0144,2.7001;3.068,1.2207,3.3263;1.6749,.5177,3.2102;-2.5966,-1.3663,-1.7192;-1.7371,-1.7931,-1.899;-2.6591,-.6514,-2.3861;-.1291,1.5368,-3.0351;-.0569,1.5895,-2.0489;.1801,2.3839,-3.3718;1.5181,-.6402,-3.2945;2.1637,-.5098,-2.5923;-1.4044,-.8093,1.079;.9697,.1726,-3.2737;-2.1975,-.5633,-.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 3005 GEPOL Volume 1599.0552 GEPOL Surface-area 1233.0787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05216393 1289.66328652 -2357.71545044 -4044.78188925 1687.06643881 -0.09691566 -2129.34528539 1061.29312146 2.00636869 70.000184429048 70.000184429048 140.000368858095 -70.155626666986 -6.266366878809 -76.421993545795 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 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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 8.9534 0.5316 0.5464 8.9375 0.5344 8.9462 0.5419 0.5342 0.5541 8.8955 0.5299 8.9443 0.5485 8.9031 0.5289 0.5324 8.9527 0.5467 0.5473 8.8953 0.5295 0.5277 8.9176 0.5434 0.5511 8.9131 0.5426 0.5367 8.9021 0.5310 0.5306 8.9525 0.5488 0.5517 8.8973 0.5173 0.5279 8.9104 0.5417 0.5430 0.5353 0.5441 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 -0.9534 0.4684 0.4536 -0.9375 0.4656 -0.9462 0.4581 0.4658 0.4459 -0.8955 0.4701 -0.9443 0.4515 -0.9031 0.4711 0.4676 -0.9527 0.4533 0.4527 -0.8953 0.4705 0.4723 -0.9176 0.4566 0.4489 -0.9131 0.4574 0.4633 -0.9021 0.4690 0.4694 -0.9525 0.4512 0.4483 -0.8973 0.4827 0.4721 -0.9104 0.4583 0.4570 0.4647 0.4559 1.6058 0.7648 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0.1419 0.6300 0.1320 0.1271 0.1709 0.6801 0.1614 0.6067 0.7637 0.1383 0.1955 0.6617 0.6861 0.6474 0.7602 0.1221 0.1472 0.6909 0.7523 0.7762 0.6725 0.1503 0.1347 0.7631 0.6184 0.6903 0.6775 0.1720 0.6232 0.7602 0.1418 0.7665 0.6664 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018712841 -1067.936440220284 1.93465 0.29611 2.23076 1.19649 0.39517 1.59166 -1.17873 -0.28016 -1.45889 3.10452 7.89105 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:-1.8664,-.1125,.5698;-.0366,-3.2726,-2.6723;2.6071,.2368,1.0259;.134,1.3561,-.4132;-.608,.8136,-.0384;.3458,-.2095,3.9303;.1126,-.9204,3.2991;.2942,2.0645,.2396;-.3286,.4781,3.7588;-.0671,-2.4759,-2.1329;.4967,-1.8158,-2.6066;2.4829,-.0583,.106;1.6636,.403,-.165;-.4271,-1.9912,1.9891;.2807,-2.2641,1.3432;-.8933,-2.7966,2.2334;1.4373,-2.5713,.217;1.8765,-1.691,.1766;.9203,-2.6202,-.6106;.6724,2.9463,1.7908;1.3745,2.3583,2.1482;1.008,3.8447,1.8674;-1.4877,1.7613,3.1221;-.794,2.2943,2.6904;-1.8807,1.262,2.3964;-2.659,.6513,-3.6131;-2.5466,.154,-4.4286;-1.7739,1.0334,-3.4396;2.3673,1.0144,2.7001;3.068,1.2207,3.3263;1.6749,.5177,3.2102;-2.5966,-1.3663,-1.7192;-1.7371,-1.7931,-1.899;-2.6591,-.6514,-2.3861;-.1291,1.5368,-3.0351;-.0569,1.5895,-2.0489;.1801,2.3839,-3.3718;1.5181,-.6402,-3.2945;2.1637,-.5098,-2.5923;-1.4044,-.8093,1.079;.9697,.1726,-3.2737;-2.1975,-.5633,-.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 1289.6632865174 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 2.987e-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:-1.8664,-.1125,.5698;-.0366,-3.2726,-2.6723;2.6071,.2368,1.0259;.134,1.3561,-.4132;-.608,.8136,-.0384;.3458,-.2095,3.9303;.1126,-.9204,3.2991;.2942,2.0645,.2396;-.3286,.4781,3.7588;-.0671,-2.4759,-2.1329;.4967,-1.8158,-2.6066;2.4829,-.0583,.106;1.6636,.403,-.165;-.4271,-1.9912,1.9891;.2807,-2.2641,1.3432;-.8933,-2.7966,2.2334;1.4373,-2.5713,.217;1.8765,-1.691,.1766;.9203,-2.6202,-.6106;.6724,2.9463,1.7908;1.3745,2.3583,2.1482;1.008,3.8447,1.8674;-1.4877,1.7613,3.1221;-.794,2.2943,2.6904;-1.8807,1.262,2.3964;-2.659,.6513,-3.6131;-2.5466,.154,-4.4286;-1.7739,1.0334,-3.4396;2.3673,1.0144,2.7001;3.068,1.2207,3.3263;1.6749,.5177,3.2102;-2.5966,-1.3663,-1.7192;-1.7371,-1.7931,-1.899;-2.6591,-.6514,-2.3861;-.1291,1.5368,-3.0351;-.0569,1.5895,-2.0489;.1801,2.3839,-3.3718;1.5181,-.6402,-3.2945;2.1637,-.5098,-2.5923;-1.4044,-.8093,1.079;.9697,.1726,-3.2737;-2.1975,-.5633,-.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 3005 GEPOL Volume 1599.0552 GEPOL Surface-area 1233.0787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05219436 1289.66328652 -2357.71548087 -4044.78232534 1687.06684447 -0.09689730 -2129.34571521 1061.29352085 2.00636834 70.000184456047 70.000184456047 140.000368912094 -70.155628587423 -6.266368154986 -76.421996742409 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 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