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:1.2783,-1.148,-4.0787;.7375,-3.4708,-.4081;.9982,-1.4332,-1.0897;-1.5502,1.395,-2.1663;-1.7168,.4749,-1.8793;1.0527,1.3888,-3.0671;1.1406,.5005,-3.4783;-.6327,1.3924,-2.5159;1.4841,1.2903,-2.212;.7918,-4.1255,.3209;1.7343,-4.2304,.4816;.6085,-2.175,-1.6023;-.3508,-1.9598,-1.5814;.6713,1.986,3.1087;.9446,2.5012,2.3226;-.2642,1.777,2.9197;-.0759,-2.5202,2.3844;.2466,-3.1083,1.6694;.5858,-1.8101,2.4483;1.7372,-.3539,2.4392;2.6544,-.3884,2.7289;1.3754,.512,2.7651;-1.4245,2.8889,-.0136;-1.4968,2.3365,-.8424;-2.0024,3.6478,-.1428;1.3438,.075,-.1969;1.5596,-.1015,.7479;.4451,.4215,-.1721;-1.8796,1.3771,2.1572;-2.6399,1.7132,2.6423;-1.7998,1.9481,1.3564;-2.2035,-1.2401,1.2784;-2.1108,-.3166,1.5839;-1.4388,-1.7171,1.6763;1.2323,3.2435,.6612;.297,3.2053,.3748;1.6268,2.4686,.2468;-1.9319,-1.2287,-1.3308;-2.6894,-1.693,-1.7004;2.2274,-1.2807,-4.1664;-2.0549,-1.2407,-.3395;1.0474,-1.5964,-3.2378; 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 1289.6256876431 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 2.948e-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:1.2783,-1.148,-4.0787;.7375,-3.4708,-.4081;.9982,-1.4332,-1.0897;-1.5502,1.395,-2.1663;-1.7168,.4749,-1.8793;1.0527,1.3888,-3.0671;1.1406,.5005,-3.4783;-.6327,1.3924,-2.5159;1.4841,1.2903,-2.212;.7918,-4.1255,.3209;1.7343,-4.2304,.4816;.6085,-2.175,-1.6023;-.3508,-1.9598,-1.5814;.6713,1.986,3.1087;.9446,2.5012,2.3226;-.2642,1.777,2.9197;-.0759,-2.5202,2.3844;.2466,-3.1083,1.6694;.5858,-1.8101,2.4483;1.7372,-.3539,2.4392;2.6544,-.3884,2.7289;1.3754,.512,2.7651;-1.4245,2.8889,-.0136;-1.4968,2.3365,-.8424;-2.0024,3.6478,-.1428;1.3438,.075,-.1969;1.5596,-.1015,.7479;.4451,.4215,-.1721;-1.8796,1.3771,2.1572;-2.6399,1.7132,2.6423;-1.7998,1.9481,1.3564;-2.2035,-1.2401,1.2784;-2.1108,-.3166,1.5839;-1.4388,-1.7171,1.6763;1.2323,3.2435,.6612;.297,3.2053,.3748;1.6268,2.4686,.2468;-1.9319,-1.2287,-1.3308;-2.6894,-1.693,-1.7004;2.2274,-1.2807,-4.1664;-2.0549,-1.2407,-.3395;1.0474,-1.5964,-3.2378; 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 3024 GEPOL Volume 1613.1585 GEPOL Surface-area 1254.7649 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04940857 1289.62568764 -2357.67509621 -4042.90356078 1685.22846457 -0.11225795 -2129.34639400 1061.29698543 2.00636243 69.999933027482 69.999933027482 139.999866054965 -70.153235365292 -6.263712552683 -76.416947917974 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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23.8537 23.9021 24.4053 24.5448 24.6104 25.1492 25.3771 25.6159 25.7319 25.9521 26.1349 26.2781 26.5086 26.6456 26.8302 27.0771 27.1954 27.6252 27.6684 27.7344 27.8160 28.0899 28.2164 28.5363 29.1488 29.1861 29.4602 29.8910 30.2322 30.3915 30.6129 30.7253 31.0142 31.2236 31.4573 31.6101 31.8992 32.0649 32.3054 32.4966 32.7641 33.0148 33.1189 33.3711 33.5978 33.6851 33.7516 34.4982 34.8787 35.0882 35.3837 35.6931 36.4163 36.9564 38.0436 38.3924 39.0280 39.6427 40.2676 40.7197 40.9956 47.0468 47.2838 47.6300 47.9675 48.0486 48.0846 48.1999 48.2490 48.2816 48.3200 48.3405 48.4078 48.4285 48.4811 48.5477 48.5565 48.5824 48.6081 48.6270 48.6721 48.7012 48.7112 48.7824 48.8240 48.8821 48.9136 48.9589 48.9742 48.9870 49.0201 49.0886 49.1299 49.2711 49.3389 49.4114 49.5020 49.8954 50.6049 50.6875 51.0753 51.2630 51.6547 51.8791 52.7861 53.1705 53.3617 53.5976 53.8080 53.8870 54.1173 54.4410 54.7348 54.9928 55.3771 55.6170 56.2611 67.5500 67.9369 68.2522 68.5897 68.8507 69.1080 69.3119 69.8164 69.9054 70.1024 70.7528 70.8275 71.4655 72.2238 74.1212 74.2759 74.4768 74.6144 74.6697 74.8292 74.9720 75.2926 75.4978 75.6844 76.1421 76.2750 76.8388 76.9477 687.3890 688.3204 689.5023 689.9006 691.3355 692.9933 693.7967 694.7397 695.2626 695.6040 696.3086 696.4397 696.8351 697.4031 -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 -0.911162 0.461662 0.460518 -0.952071 0.458215 -0.920833 0.454410 0.453370 0.449707 -0.914208 0.457311 -0.927122 0.466275 -0.939496 0.446946 0.455111 -0.950978 0.449682 0.452476 -0.901704 0.469992 0.471030 -0.904640 0.478973 0.470666 -0.904501 0.469370 0.454121 -0.895394 0.469682 0.477275 -0.959648 0.455984 0.452910 -0.917509 0.460180 0.444777 -0.904532 0.467556 0.459231 0.475361 0.461008 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 8.9112 0.5383 0.5395 8.9521 0.5418 8.9208 0.5456 0.5466 0.5503 8.9142 0.5427 8.9271 0.5337 8.9395 0.5531 0.5449 8.9510 0.5503 0.5475 8.9017 0.5300 0.5290 8.9046 0.5210 0.5293 8.9045 0.5306 0.5459 8.8954 0.5303 0.5227 8.9596 0.5440 0.5471 8.9175 0.5398 0.5552 8.9045 0.5324 0.5408 0.5246 0.5390 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 -0.9112 0.4617 0.4605 -0.9521 0.4582 -0.9208 0.4544 0.4534 0.4497 -0.9142 0.4573 -0.9271 0.4663 -0.9395 0.4469 0.4551 -0.9510 0.4497 0.4525 -0.9017 0.4700 0.4710 -0.9046 0.4790 0.4707 -0.9045 0.4694 0.4541 -0.8954 0.4697 0.4773 -0.9596 0.4560 0.4529 -0.9175 0.4602 0.4448 -0.9045 0.4676 0.4592 0.4754 0.4610 1.6321 0.8114 0.8109 1.5959 0.8143 1.6190 0.8221 0.8226 0.7966 1.6261 0.7752 1.6687 0.8047 1.6083 0.8267 0.8149 1.5872 0.8260 0.8163 1.6862 0.7641 0.8051 1.6880 0.7968 0.7633 1.6657 0.8065 0.7870 1.6960 0.7641 0.7937 1.5826 0.8152 0.8251 1.6203 0.8113 0.8032 1.6862 0.7660 0.7736 0.8005 0.8116 1.6321 0.8114 0.8109 1.5959 0.8143 1.6190 0.8221 0.8226 0.7966 1.6261 0.7752 1.6687 0.8047 1.6083 0.8267 0.8149 1.5872 0.8260 0.8163 1.6862 0.7641 0.8051 1.6880 0.7968 0.7633 1.6657 0.8065 0.7870 1.6960 0.7641 0.7937 1.5826 0.8152 0.8251 1.6203 0.8113 0.8032 1.6862 0.7660 0.7736 0.8005 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1572 0.7748 0.6692 0.6661 0.1435 0.6649 0.1420 0.6792 0.6655 0.1936 0.1334 0.6650 0.1570 0.7581 0.7762 0.1535 0.6601 0.1403 0.1435 0.6849 0.6884 0.1867 0.1423 0.1275 0.6728 0.7001 0.1693 0.1132 0.7619 0.6151 0.1549 0.6003 0.7608 0.1530 0.1294 0.6467 0.7597 0.7627 0.6349 0.1320 0.6826 0.6560 0.1935 0.6805 0.7599 0.7636 0.6029 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 -0.018844387 -1067.937394932024 0.50528 -0.05842 0.44686 0.59655 0.18654 0.78309 0.34054 -0.03970 0.30084 0.95049 2.41594 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:1.2748,-1.1467,-4.0779;.7442,-3.4675,-.4066;.9982,-1.4279,-1.0916;-1.5512,1.3941,-2.1661;-1.7159,.4733,-1.88;1.0509,1.3907,-3.0674;1.1397,.5016,-3.4767;-.6335,1.3928,-2.5155;1.4877,1.2964,-2.2139;.793,-4.124,.3212;1.7349,-4.2303,.4853;.6083,-2.1725,-1.6003;-.3514,-1.9583,-1.5781;.6705,1.9872,3.1088;.9463,2.4981,2.3208;-.2653,1.7795,2.9189;-.0771,-2.521,2.3853;.2481,-3.1066,1.6692;.583,-1.8089,2.4492;1.7332,-.3535,2.4381;2.65,-.3916,2.7286;1.3737,.513,2.7652;-1.4226,2.8873,-.014;-1.4983,2.333,-.8414;-1.9989,3.6474,-.1426;1.3437,.0807,-.197;1.5531,-.1043,.7479;.4419,.4206,-.1759;-1.8792,1.3763,2.1573;-2.6407,1.7131,2.6402;-1.7979,1.9479,1.3571;-2.2019,-1.2395,1.2783;-2.109,-.3159,1.5836;-1.4369,-1.7166,1.6759;1.2386,3.2374,.6555;.3015,3.2044,.3743;1.6243,2.4533,.2493;-1.9317,-1.2289,-1.3312;-2.6886,-1.6951,-1.6999;2.2238,-1.277,-4.1694;-2.0534,-1.2426,-.3398;1.0482,-1.5944,-3.2355; 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 1290.0075931574 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 2.946e-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:1.2748,-1.1467,-4.0779;.7442,-3.4675,-.4066;.9982,-1.4279,-1.0916;-1.5512,1.3941,-2.1661;-1.7159,.4733,-1.88;1.0509,1.3907,-3.0674;1.1397,.5016,-3.4767;-.6335,1.3928,-2.5155;1.4877,1.2964,-2.2139;.793,-4.124,.3212;1.7349,-4.2303,.4853;.6083,-2.1725,-1.6003;-.3514,-1.9583,-1.5781;.6705,1.9872,3.1088;.9463,2.4981,2.3208;-.2653,1.7795,2.9189;-.0771,-2.521,2.3853;.2481,-3.1066,1.6692;.583,-1.8089,2.4492;1.7332,-.3535,2.4381;2.65,-.3916,2.7286;1.3737,.513,2.7652;-1.4226,2.8873,-.014;-1.4983,2.333,-.8414;-1.9989,3.6474,-.1426;1.3437,.0807,-.197;1.5531,-.1043,.7479;.4419,.4206,-.1759;-1.8792,1.3763,2.1573;-2.6407,1.7131,2.6402;-1.7979,1.9479,1.3571;-2.2019,-1.2395,1.2783;-2.109,-.3159,1.5836;-1.4369,-1.7166,1.6759;1.2386,3.2374,.6555;.3015,3.2044,.3743;1.6243,2.4533,.2493;-1.9317,-1.2289,-1.3312;-2.6886,-1.6951,-1.6999;2.2238,-1.277,-4.1694;-2.0534,-1.2426,-.3398;1.0482,-1.5944,-3.2355; 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 3024 GEPOL Volume 1612.9756 GEPOL Surface-area 1254.2691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04953852 1290.00759316 -2358.05713167 -4043.64790395 1685.59077227 -0.11250346 -2129.34052750 1061.29098898 2.00636823 69.999933168251 69.999933168251 139.999866336502 -70.152473881621 -6.263759670512 -76.416233552133 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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69.8955 70.1081 70.7582 70.8394 71.4844 72.2395 74.1094 74.2613 74.4638 74.5960 74.6592 74.8159 74.9690 75.2963 75.4996 75.6707 76.1623 76.2966 76.8571 76.9487 687.3836 688.3316 689.5056 689.9016 691.3513 693.0014 693.7963 694.7490 695.2660 695.6150 696.3095 696.4479 696.8499 697.4148 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 -0.911166 0.461698 0.460393 -0.952148 0.458303 -0.920720 0.454413 0.453405 0.449869 -0.914158 0.457264 -0.927095 0.466317 -0.939218 0.446691 0.455190 -0.950934 0.449580 0.452536 -0.901656 0.470077 0.471074 -0.904765 0.478957 0.470563 -0.904223 0.469540 0.454154 -0.895340 0.469708 0.477276 -0.959857 0.456001 0.452862 -0.917827 0.459884 0.444495 -0.904481 0.467652 0.459230 0.475434 0.461019 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 8.9112 0.5383 0.5396 8.9521 0.5417 8.9207 0.5456 0.5466 0.5501 8.9142 0.5427 8.9271 0.5337 8.9392 0.5533 0.5448 8.9509 0.5504 0.5475 8.9017 0.5299 0.5289 8.9048 0.5210 0.5294 8.9042 0.5305 0.5458 8.8953 0.5303 0.5227 8.9599 0.5440 0.5471 8.9178 0.5401 0.5555 8.9045 0.5323 0.5408 0.5246 0.5390 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 -0.9112 0.4617 0.4604 -0.9521 0.4583 -0.9207 0.4544 0.4534 0.4499 -0.9142 0.4573 -0.9271 0.4663 -0.9392 0.4467 0.4552 -0.9509 0.4496 0.4525 -0.9017 0.4701 0.4711 -0.9048 0.4790 0.4706 -0.9042 0.4695 0.4542 -0.8953 0.4697 0.4773 -0.9599 0.4560 0.4529 -0.9178 0.4599 0.4445 -0.9045 0.4677 0.4592 0.4754 0.4610 1.6321 0.8113 0.8110 1.5959 0.8142 1.6192 0.8221 0.8225 0.7963 1.6262 0.7752 1.6686 0.8047 1.6085 0.8269 0.8148 1.5874 0.8260 0.8162 1.6863 0.7640 0.8051 1.6877 0.7968 0.7634 1.6667 0.8063 0.7870 1.6962 0.7641 0.7937 1.5823 0.8152 0.8252 1.6199 0.8116 0.8042 1.6864 0.7659 0.7736 0.8004 0.8116 1.6321 0.8113 0.8110 1.5959 0.8142 1.6192 0.8221 0.8225 0.7963 1.6262 0.7752 1.6686 0.8047 1.6085 0.8269 0.8148 1.5874 0.8260 0.8162 1.6863 0.7640 0.8051 1.6877 0.7968 0.7634 1.6667 0.8063 0.7870 1.6962 0.7641 0.7937 1.5823 0.8152 0.8252 1.6199 0.8116 0.8042 1.6864 0.7659 0.7736 0.8004 0.8116 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1573 0.7748 0.6692 0.6660 0.1435 0.6650 0.1420 0.6790 0.6653 0.1937 0.1334 0.6648 0.1571 0.7582 0.7763 0.1536 0.6598 0.1404 0.1438 0.6852 0.6883 0.1868 0.1421 0.1276 0.6728 0.6999 0.1697 0.1133 0.7618 0.6150 0.1550 0.6001 0.7608 0.1531 0.1291 0.6463 0.7595 0.7627 0.6348 0.1322 0.6825 0.6557 0.1935 0.6812 0.7589 0.7635 0.6028 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 -0.018861695 -1067.937405454202 0.50798 -0.05851 0.44946 0.58468 0.18199 0.76667 0.34749 -0.03997 0.30751 0.94041 2.39033 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:1.2748,-1.1467,-4.0779;.7442,-3.4675,-.4066;.9982,-1.4279,-1.0916;-1.5512,1.3941,-2.1661;-1.7159,.4733,-1.88;1.0509,1.3907,-3.0674;1.1397,.5016,-3.4767;-.6335,1.3928,-2.5155;1.4877,1.2964,-2.2139;.793,-4.124,.3212;1.7349,-4.2303,.4853;.6083,-2.1725,-1.6003;-.3514,-1.9583,-1.5781;.6705,1.9872,3.1088;.9463,2.4981,2.3208;-.2653,1.7795,2.9189;-.0771,-2.521,2.3853;.2481,-3.1066,1.6692;.583,-1.8089,2.4492;1.7332,-.3535,2.4381;2.65,-.3916,2.7286;1.3737,.513,2.7652;-1.4226,2.8873,-.014;-1.4983,2.333,-.8414;-1.9989,3.6474,-.1426;1.3437,.0807,-.197;1.5531,-.1043,.7479;.4419,.4206,-.1759;-1.8792,1.3763,2.1573;-2.6407,1.7131,2.6402;-1.7979,1.9479,1.3571;-2.2019,-1.2395,1.2783;-2.109,-.3159,1.5836;-1.4369,-1.7166,1.6759;1.2386,3.2374,.6555;.3015,3.2044,.3743;1.6243,2.4533,.2493;-1.9317,-1.2289,-1.3312;-2.6886,-1.6951,-1.6999;2.2238,-1.277,-4.1694;-2.0534,-1.2426,-.3398;1.0482,-1.5944,-3.2355; 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 1290.0075931574 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 2.946e-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:1.2748,-1.1467,-4.0779;.7442,-3.4675,-.4066;.9982,-1.4279,-1.0916;-1.5512,1.3941,-2.1661;-1.7159,.4733,-1.88;1.0509,1.3907,-3.0674;1.1397,.5016,-3.4767;-.6335,1.3928,-2.5155;1.4877,1.2964,-2.2139;.793,-4.124,.3212;1.7349,-4.2303,.4853;.6083,-2.1725,-1.6003;-.3514,-1.9583,-1.5781;.6705,1.9872,3.1088;.9463,2.4981,2.3208;-.2653,1.7795,2.9189;-.0771,-2.521,2.3853;.2481,-3.1066,1.6692;.583,-1.8089,2.4492;1.7332,-.3535,2.4381;2.65,-.3916,2.7286;1.3737,.513,2.7652;-1.4226,2.8873,-.014;-1.4983,2.333,-.8414;-1.9989,3.6474,-.1426;1.3437,.0807,-.197;1.5531,-.1043,.7479;.4419,.4206,-.1759;-1.8792,1.3763,2.1573;-2.6407,1.7131,2.6402;-1.7979,1.9479,1.3571;-2.2019,-1.2395,1.2783;-2.109,-.3159,1.5836;-1.4369,-1.7166,1.6759;1.2386,3.2374,.6555;.3015,3.2044,.3743;1.6243,2.4533,.2493;-1.9317,-1.2289,-1.3312;-2.6886,-1.6951,-1.6999;2.2238,-1.277,-4.1694;-2.0534,-1.2426,-.3398;1.0482,-1.5944,-3.2355; 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 3024 GEPOL Volume 1612.9756 GEPOL Surface-area 1254.2691 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04956677 1290.00759316 -2358.05715993 -4043.64966231 1685.59250238 -0.11250400 -2129.34253231 1061.29296554 2.00636639 69.999933170719 69.999933170719 139.999866341438 -70.152527409217 -6.263761728211 -76.416289137428 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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