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:-1.9301,-.5551,.7367;1.5227,-2.6842,-3.1768;2.3066,1.0312,.9555;-.4903,1.4098,-.3494;-1.0386,.6861,.0458;.3244,-.0138,3.6281;.309,-.7901,3.0341;-.519,2.1495,.2918;-.5661,.3672,3.537;1.0923,-2.064,-2.5794;1.5066,-1.1895,-2.7724;2.1411,.7485,.0285;1.1902,.9472,-.1163;.0916,-2.0685,1.7618;.8534,-2.0967,1.1207;-.0569,-2.9746,2.0493;2.0959,-1.9642,.0568;2.1826,-.9819,.0657;1.7371,-2.1507,-.8303;-.3412,3.2897,1.6711;.6005,3.4916,1.6172;-.3945,2.6257,2.3668;-2.3666,.7441,3.1391;-2.4659,1.6784,2.9335;-2.3471,.3004,2.2687;-1.4643,-1.1774,-3.3734;-.6265,-1.6064,-3.1179;-1.255,-.226,-3.3278;2.3885,1.4407,2.6593;3.152,.9757,3.0098;1.6121,.9498,3.0172;-3.1821,-1.6655,-1.3582;-2.5557,-1.4927,-2.1031;-3.1562,-2.6194,-1.2344;-.5052,1.4309,-3.0132;-.5756,1.5256,-2.0342;-.8112,2.2623,-3.3882;2.1079,.4365,-2.9796;2.3686,.6467,-2.0727;-1.251,-1.1928,1.0448;1.2477,.8861,-3.0893;-2.4262,-.9918,.0012; 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 1286.9939303122 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 3.010e-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:-1.9301,-.5551,.7367;1.5227,-2.6842,-3.1768;2.3066,1.0312,.9555;-.4903,1.4098,-.3494;-1.0386,.6861,.0458;.3244,-.0138,3.6281;.309,-.7901,3.0341;-.519,2.1495,.2918;-.5661,.3672,3.537;1.0923,-2.064,-2.5794;1.5066,-1.1895,-2.7724;2.1411,.7485,.0285;1.1902,.9472,-.1163;.0916,-2.0685,1.7618;.8534,-2.0967,1.1207;-.0569,-2.9746,2.0493;2.0959,-1.9642,.0568;2.1826,-.9819,.0657;1.7371,-2.1507,-.8303;-.3412,3.2897,1.6711;.6005,3.4916,1.6172;-.3945,2.6257,2.3668;-2.3666,.7441,3.1391;-2.4659,1.6784,2.9335;-2.3471,.3004,2.2687;-1.4643,-1.1774,-3.3734;-.6265,-1.6064,-3.1179;-1.255,-.226,-3.3278;2.3885,1.4407,2.6593;3.152,.9757,3.0098;1.6121,.9498,3.0172;-3.1821,-1.6655,-1.3582;-2.5557,-1.4927,-2.1031;-3.1562,-2.6194,-1.2344;-.5052,1.4309,-3.0132;-.5756,1.5256,-2.0342;-.8112,2.2623,-3.3882;2.1079,.4365,-2.9796;2.3686,.6467,-2.0727;-1.251,-1.1928,1.0448;1.2477,.8861,-3.0893;-2.4262,-.9918,.0012; 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 3031 GEPOL Volume 1613.8581 GEPOL Surface-area 1265.8511 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04467805 1286.99393031 -2355.03860836 -4038.70404241 1683.66543405 -0.09749161 -2129.34251154 1061.29783349 2.00635716 70.000113648899 70.000113648899 140.000227297798 -70.156092798925 -6.263137256959 -76.419230055884 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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23.9956 24.2395 24.4372 24.5288 24.9353 25.1655 25.2966 25.5046 25.6093 25.8022 25.8974 26.4053 26.4360 26.8205 27.0325 27.0780 27.1446 27.3651 27.8251 27.9478 28.1294 28.3136 28.4502 28.7142 28.8275 28.9790 29.2924 29.5613 30.0425 30.2032 30.6863 30.8662 31.0206 31.1633 31.3511 31.6498 31.9134 32.1654 32.3867 32.5783 32.8009 32.9164 33.0530 33.1481 33.5115 33.6262 33.8240 34.2295 34.6821 34.8816 35.0013 35.6324 36.5369 37.3384 38.0147 38.6155 38.8843 39.1843 39.5668 40.3248 41.0831 46.7906 47.1972 47.5805 47.9021 48.0683 48.1225 48.2082 48.2948 48.3027 48.3687 48.3899 48.4278 48.4782 48.4882 48.5135 48.5578 48.5898 48.6206 48.6559 48.6765 48.7235 48.7963 48.8491 48.8526 48.8993 48.9241 48.9255 48.9607 49.0424 49.0489 49.1727 49.2691 49.3150 49.3696 49.4174 49.5362 50.0614 50.4016 50.6571 51.1664 51.4786 51.7441 52.5773 52.7220 53.0136 53.3221 53.6990 53.8029 54.0357 54.4531 54.6987 54.7440 55.2494 55.5991 56.2212 56.5866 65.0696 67.8285 68.3768 68.6275 69.0859 69.3604 69.6016 69.6907 69.9927 70.0144 70.6362 71.4248 72.3917 72.7893 72.8228 73.7126 73.9960 74.1773 74.5460 74.7981 74.9546 75.2426 75.4637 75.7260 76.2599 76.3693 76.5367 76.9052 687.1501 687.6514 689.3155 690.9507 691.1825 692.4320 692.5610 694.2034 695.2613 695.8581 696.2951 696.8027 696.8447 697.4582 -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 -0.945454 0.467587 0.456304 -0.939425 0.469912 -0.947361 0.454978 0.463388 0.450594 -0.894435 0.463695 -0.954870 0.454336 -0.903832 0.472411 0.467775 -0.949715 0.454563 0.451432 -0.873690 0.468629 0.464544 -0.913832 0.459668 0.460526 -0.940755 0.452344 0.454214 -0.919340 0.457218 0.462413 -0.918762 0.462310 0.457792 -0.900813 0.477679 0.469110 -0.919804 0.454545 0.467256 0.457613 0.469251 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 8.9455 0.5324 0.5437 8.9394 0.5301 8.9474 0.5450 0.5366 0.5494 8.8944 0.5363 8.9549 0.5457 8.9038 0.5276 0.5322 8.9497 0.5454 0.5486 8.8737 0.5314 0.5355 8.9138 0.5403 0.5395 8.9408 0.5477 0.5458 8.9193 0.5428 0.5376 8.9188 0.5377 0.5422 8.9008 0.5223 0.5309 8.9198 0.5455 0.5327 0.5424 0.5307 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 -0.9455 0.4676 0.4563 -0.9394 0.4699 -0.9474 0.4550 0.4634 0.4506 -0.8944 0.4637 -0.9549 0.4543 -0.9038 0.4724 0.4678 -0.9497 0.4546 0.4514 -0.8737 0.4686 0.4645 -0.9138 0.4597 0.4605 -0.9408 0.4523 0.4542 -0.9193 0.4572 0.4624 -0.9188 0.4623 0.4578 -0.9008 0.4777 0.4691 -0.9198 0.4545 0.4673 0.4576 0.4693 1.6431 0.7660 0.8199 1.6498 0.8062 1.5931 0.8161 0.8088 0.8220 1.6895 0.8108 1.6062 0.8188 1.6817 0.8038 0.7660 1.5963 0.8206 0.8185 1.6744 0.7686 0.7795 1.6242 0.7752 0.8104 1.6028 0.8175 0.8157 1.6233 0.7749 0.8143 1.6249 0.8143 0.7745 1.6853 0.7921 0.7658 1.6266 0.8020 0.8031 0.8135 0.8096 1.6431 0.7660 0.8199 1.6498 0.8062 1.5931 0.8161 0.8088 0.8220 1.6895 0.8108 1.6062 0.8188 1.6817 0.8038 0.7660 1.5963 0.8206 0.8185 1.6744 0.7686 0.7795 1.6242 0.7752 0.8104 1.6028 0.8175 0.8157 1.6233 0.7749 0.8143 1.6249 0.8143 0.7745 1.6853 0.7921 0.7658 1.6266 0.8020 0.8031 0.8135 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1744 0.1254 0.6548 0.6321 0.7657 0.6601 0.1566 0.6272 0.6647 0.1502 0.1485 0.6870 0.6933 0.1598 0.1275 0.1419 0.1281 0.6400 0.1222 0.1242 0.1656 0.6622 0.1625 0.6081 0.7637 0.1424 0.1926 0.6577 0.6967 0.7616 0.7499 0.7723 0.6821 0.6942 0.6942 0.1688 0.1222 0.7756 0.6507 0.6448 0.7752 0.1736 0.6376 0.7628 0.1275 0.7346 0.6859 0 4 0 24 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 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018580599 -1067.932554734736 0.51584 -0.20363 0.31221 -0.38025 0.23692 -0.14333 0.03276 -0.12332 -0.09056 0.35527 0.90303 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:-1.9286,-.5564,.7374;1.5212,-2.6834,-3.1767;2.3053,1.0322,.9593;-.4907,1.4091,-.3502;-1.0376,.6846,.0451;.3211,-.0192,3.6338;.3114,-.7838,3.0255;-.5206,2.1491,.2905;-.5669,.3698,3.5294;1.0916,-2.0632,-2.5787;1.5046,-1.1887,-2.7739;2.1418,.7491,.032;1.1918,.9478,-.1164;.0912,-2.0719,1.7638;.8472,-2.0979,1.1161;-.0576,-2.9794,2.0462;2.0958,-1.9629,.0587;2.1829,-.9807,.0669;1.7393,-2.1494,-.8294;-.3328,3.2915,1.6653;.61,3.4838,1.6192;-.399,2.6375,2.3699;-2.3702,.7426,3.1387;-2.466,1.6773,2.9342;-2.3474,.3009,2.2674;-1.4663,-1.1781,-3.3733;-.6278,-1.6065,-3.1183;-1.256,-.227,-3.3281;2.3852,1.4412,2.6624;3.1548,.9813,3.0105;1.6136,.946,3.0258;-3.1822,-1.6673,-1.3566;-2.5574,-1.4911,-2.1019;-3.1501,-2.6208,-1.232;-.5061,1.4307,-3.014;-.577,1.5264,-2.0352;-.8108,2.2621,-3.3896;2.1072,.4371,-2.9814;2.3683,.6481,-2.0751;-1.2488,-1.1943,1.0437;1.246,.8851,-3.0891;-2.4247,-.9932,.0018; 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 1286.7467955816 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 3.009e-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:-1.9286,-.5564,.7374;1.5212,-2.6834,-3.1767;2.3053,1.0322,.9593;-.4907,1.4091,-.3502;-1.0376,.6846,.0451;.3211,-.0192,3.6338;.3114,-.7838,3.0255;-.5206,2.1491,.2905;-.5669,.3698,3.5294;1.0916,-2.0632,-2.5787;1.5046,-1.1887,-2.7739;2.1418,.7491,.032;1.1918,.9478,-.1164;.0912,-2.0719,1.7638;.8472,-2.0979,1.1161;-.0576,-2.9794,2.0462;2.0958,-1.9629,.0587;2.1829,-.9807,.0669;1.7393,-2.1494,-.8294;-.3328,3.2915,1.6653;.61,3.4838,1.6192;-.399,2.6375,2.3699;-2.3702,.7426,3.1387;-2.466,1.6773,2.9342;-2.3474,.3009,2.2674;-1.4663,-1.1781,-3.3733;-.6278,-1.6065,-3.1183;-1.256,-.227,-3.3281;2.3852,1.4412,2.6624;3.1548,.9813,3.0105;1.6136,.946,3.0258;-3.1822,-1.6673,-1.3566;-2.5574,-1.4911,-2.1019;-3.1501,-2.6208,-1.232;-.5061,1.4307,-3.014;-.577,1.5264,-2.0352;-.8108,2.2621,-3.3896;2.1072,.4371,-2.9814;2.3683,.6481,-2.0751;-1.2488,-1.1943,1.0437;1.246,.8851,-3.0891;-2.4247,-.9932,.0018; 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 3033 GEPOL Volume 1614.2372 GEPOL Surface-area 1266.3901 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04470509 1286.74679558 -2354.79150067 -4038.19003501 1683.39853434 -0.09795418 -2129.34180607 1061.29710099 2.00635788 70.000125840934 70.000125840934 140.000251681868 -70.155575853369 -6.263010864692 -76.418586718061 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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69.9839 70.0141 70.6316 71.4318 72.3932 72.7714 72.8454 73.7180 73.9963 74.1662 74.5278 74.7909 74.9604 75.2366 75.3750 75.7018 76.2597 76.3799 76.5128 76.9112 687.1501 687.6522 689.3076 690.9339 691.1767 692.4454 692.5634 694.2011 695.2684 695.8525 696.2811 696.8031 696.8487 697.4582 -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 -0.945427 0.467556 0.456314 -0.939558 0.469855 -0.947333 0.454946 0.463518 0.450254 -0.894405 0.463674 -0.954938 0.454252 -0.903877 0.472361 0.467834 -0.949661 0.454523 0.451378 -0.873630 0.468460 0.464754 -0.913836 0.459708 0.460595 -0.940617 0.452252 0.454188 -0.919021 0.457422 0.462089 -0.918655 0.462319 0.457796 -0.900747 0.477639 0.469122 -0.919574 0.454429 0.467208 0.457646 0.469188 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 8.9454 0.5324 0.5437 8.9396 0.5301 8.9473 0.5451 0.5365 0.5497 8.8944 0.5363 8.9549 0.5457 8.9039 0.5276 0.5322 8.9497 0.5455 0.5486 8.8736 0.5315 0.5352 8.9138 0.5403 0.5394 8.9406 0.5477 0.5458 8.9190 0.5426 0.5379 8.9187 0.5377 0.5422 8.9007 0.5224 0.5309 8.9196 0.5456 0.5328 0.5424 0.5308 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 -0.9454 0.4676 0.4563 -0.9396 0.4699 -0.9473 0.4549 0.4635 0.4503 -0.8944 0.4637 -0.9549 0.4543 -0.9039 0.4724 0.4678 -0.9497 0.4545 0.4514 -0.8736 0.4685 0.4648 -0.9138 0.4597 0.4606 -0.9406 0.4523 0.4542 -0.9190 0.4574 0.4621 -0.9187 0.4623 0.4578 -0.9007 0.4776 0.4691 -0.9196 0.4544 0.4672 0.4576 0.4692 1.6431 0.7660 0.8199 1.6496 0.8062 1.5931 0.8161 0.8087 0.8222 1.6895 0.8108 1.6058 0.8189 1.6815 0.8039 0.7660 1.5965 0.8207 0.8184 1.6744 0.7689 0.7791 1.6242 0.7752 0.8103 1.6030 0.8175 0.8156 1.6238 0.7747 0.8146 1.6251 0.8143 0.7744 1.6853 0.7922 0.7657 1.6268 0.8019 0.8032 0.8135 0.8097 1.6431 0.7660 0.8199 1.6496 0.8062 1.5931 0.8161 0.8087 0.8222 1.6895 0.8108 1.6058 0.8189 1.6815 0.8039 0.7660 1.5965 0.8207 0.8184 1.6744 0.7689 0.7791 1.6242 0.7752 0.8103 1.6030 0.8175 0.8156 1.6238 0.7747 0.8146 1.6251 0.8143 0.7744 1.6853 0.7922 0.7657 1.6268 0.8019 0.8032 0.8135 0.8097 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1743 0.1254 0.6548 0.6321 0.7658 0.6601 0.1566 0.6273 0.6647 0.1499 0.1485 0.6871 0.6933 0.1598 0.1273 0.1417 0.1283 0.6402 0.1221 0.1241 0.1655 0.6625 0.1627 0.6082 0.7637 0.1425 0.1926 0.6577 0.6969 0.7615 0.7503 0.7724 0.6820 0.6943 0.6944 0.1688 0.1220 0.7754 0.6511 0.6449 0.7752 0.1737 0.6376 0.7628 0.1277 0.7352 0.6857 0 4 0 24 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 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018576456 -1067.932674706081 0.52830 -0.20189 0.32641 -0.35651 0.23858 -0.11793 0.00845 -0.12461 -0.11616 0.36599 0.93026 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:-1.926,-.5575,.7369;1.5187,-2.6819,-3.1774;2.3046,1.0319,.9657;-.491,1.4092,-.3522;-1.0365,.685,.0452;.3186,-.0224,3.6335;.3026,-.7877,3.0276;-.5172,2.1495,.2885;-.5707,.3678,3.5309;1.0889,-2.0617,-2.5795;1.5038,-1.1879,-2.7738;2.1435,.7507,.0373;1.1941,.9477,-.1141;.0902,-2.077,1.762;.8521,-2.0981,1.1217;-.0591,-2.9862,2.0386;2.0957,-1.9609,.0583;2.1821,-.9787,.069;1.7367,-2.1448,-.8293;-.3199,3.2969,1.6575;.6263,3.4709,1.6213;-.4071,2.6558,2.3725;-2.3712,.7422,3.1362;-2.4662,1.6767,2.9307;-2.3488,.2999,2.2653;-1.4703,-1.1787,-3.3745;-.6313,-1.606,-3.1193;-1.259,-.2279,-3.3289;2.3834,1.4445,2.6675;3.157,.9885,3.0149;1.6146,.9436,3.0291;-3.1815,-1.6712,-1.3546;-2.5577,-1.4924,-2.0997;-3.1409,-2.6239,-1.2265;-.5078,1.4302,-3.0158;-.58,1.5269,-2.0373;-.8099,2.2622,-3.3923;2.1047,.4383,-2.9855;2.3681,.6508,-2.0804;-1.2477,-1.1973,1.0429;1.2426,.8855,-3.0899;-2.4228,-.9943,.0017; 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 1286.4554833360 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 3.005e-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 0.015 sec Total time needed 0.029 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:-1.926,-.5575,.7369;1.5187,-2.6819,-3.1774;2.3046,1.0319,.9657;-.491,1.4092,-.3522;-1.0365,.685,.0452;.3186,-.0224,3.6335;.3026,-.7877,3.0276;-.5172,2.1495,.2885;-.5707,.3678,3.5309;1.0889,-2.0617,-2.5795;1.5038,-1.1879,-2.7738;2.1435,.7507,.0373;1.1941,.9477,-.1141;.0902,-2.077,1.762;.8521,-2.0981,1.1217;-.0591,-2.9862,2.0386;2.0957,-1.9609,.0583;2.1821,-.9787,.069;1.7367,-2.1448,-.8293;-.3199,3.2969,1.6575;.6263,3.4709,1.6213;-.4071,2.6558,2.3725;-2.3712,.7422,3.1362;-2.4662,1.6767,2.9307;-2.3488,.2999,2.2653;-1.4703,-1.1787,-3.3745;-.6313,-1.606,-3.1193;-1.259,-.2279,-3.3289;2.3834,1.4445,2.6675;3.157,.9885,3.0149;1.6146,.9436,3.0291;-3.1815,-1.6712,-1.3546;-2.5577,-1.4924,-2.0997;-3.1409,-2.6239,-1.2265;-.5078,1.4302,-3.0158;-.58,1.5269,-2.0373;-.8099,2.2622,-3.3923;2.1047,.4383,-2.9855;2.3681,.6508,-2.0804;-1.2477,-1.1973,1.0429;1.2426,.8855,-3.0899;-2.4228,-.9943,.0017; 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 3028 GEPOL Volume 1614.3836 GEPOL Surface-area 1266.6140 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04462099 1286.45548334 -2354.50010433 -4037.61502195 1683.11491762 -0.09798920 -2129.34053644 1061.29591545 2.00635893 70.000133285797 70.000133285797 140.000266571594 -70.155297974116 -6.262880208249 -76.418178182365 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 8.9454 0.5325 0.5437 8.9397 0.5302 8.9471 0.5452 0.5364 0.5500 8.8944 0.5363 8.9549 0.5460 8.9040 0.5276 0.5322 8.9497 0.5455 0.5488 8.8737 0.5317 0.5351 8.9138 0.5402 0.5394 8.9404 0.5478 0.5459 8.9187 0.5424 0.5381 8.9185 0.5377 0.5422 8.9006 0.5224 0.5308 8.9192 0.5457 0.5328 0.5423 0.5309 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 -0.9454 0.4675 0.4563 -0.9397 0.4698 -0.9471 0.4548 0.4636 0.4500 -0.8944 0.4637 -0.9549 0.4540 -0.9040 0.4724 0.4678 -0.9497 0.4545 0.4512 -0.8737 0.4683 0.4649 -0.9138 0.4598 0.4606 -0.9404 0.4522 0.4541 -0.9187 0.4576 0.4619 -0.9185 0.4623 0.4578 -0.9006 0.4776 0.4692 -0.9192 0.4543 0.4672 0.4577 0.4691 1.6430 0.7660 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0.1416 0.1286 0.6403 0.1220 0.1240 0.1653 0.6631 0.1629 0.6085 0.7637 0.1427 0.1924 0.6575 0.6971 0.7612 0.7508 0.7723 0.6819 0.6945 0.6946 0.1687 0.1218 0.7752 0.6514 0.6450 0.7752 0.1738 0.6377 0.7628 0.1281 0.7363 0.6852 0 4 0 24 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 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018565011 -1067.932704238879 0.52743 -0.20055 0.32687 -0.35725 0.24048 -0.11677 0.03557 -0.12643 -0.09087 0.35880 0.91200 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:-1.9239,-.5579,.7368;1.5161,-2.6809,-3.1769;2.3039,1.033,.9706;-.4905,1.4101,-.353;-1.0352,.686,.0455;.3162,-.0242,3.6345;.3002,-.791,3.0305;-.5136,2.1503,.2879;-.5735,.3645,3.531;1.0871,-2.0603,-2.5788;1.5004,-1.1865,-2.7758;2.1455,.7515,.0418;1.1967,.9478,-.1129;.0895,-2.081,1.7619;.8475,-2.1005,1.117;-.0608,-2.9915,2.0336;2.0961,-1.9593,.0594;2.1831,-.977,.0708;1.7385,-2.1425,-.8289;-.3112,3.3033,1.6528;.6382,3.4626,1.622;-.413,2.6685,2.3711;-2.3709,.7423,3.1343;-2.4659,1.6766,2.9281;-2.3483,.2992,2.2637;-1.4732,-1.1792,-3.3754;-.6338,-1.6058,-3.1201;-1.262,-.2284,-3.3302;2.3817,1.4461,2.6721;3.1561,.9928,3.0206;1.6137,.9433,3.0322;-3.1802,-1.6755,-1.3522;-2.5586,-1.4946,-2.0987;-3.1332,-2.6276,-1.2221;-.5092,1.4296,-3.0169;-.5808,1.5275,-2.0385;-.8092,2.2621,-3.3942;2.1024,.4393,-2.9889;2.3679,.653,-2.0848;-1.2467,-1.1987,1.0432;1.2398,.8863,-3.0915;-2.4214,-.9949,.0021; 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 1286.1712875041 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 3.006e-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:-1.9239,-.5579,.7368;1.5161,-2.6809,-3.1769;2.3039,1.033,.9706;-.4905,1.4101,-.353;-1.0352,.686,.0455;.3162,-.0242,3.6345;.3002,-.791,3.0305;-.5136,2.1503,.2879;-.5735,.3645,3.531;1.0871,-2.0603,-2.5788;1.5004,-1.1865,-2.7758;2.1455,.7515,.0418;1.1967,.9478,-.1129;.0895,-2.081,1.7619;.8475,-2.1005,1.117;-.0608,-2.9915,2.0336;2.0961,-1.9593,.0594;2.1831,-.977,.0708;1.7385,-2.1425,-.8289;-.3112,3.3033,1.6528;.6382,3.4626,1.622;-.413,2.6685,2.3711;-2.3709,.7423,3.1343;-2.4659,1.6766,2.9281;-2.3483,.2992,2.2637;-1.4732,-1.1792,-3.3754;-.6338,-1.6058,-3.1201;-1.262,-.2284,-3.3302;2.3817,1.4461,2.6721;3.1561,.9928,3.0206;1.6137,.9433,3.0322;-3.1802,-1.6755,-1.3522;-2.5586,-1.4946,-2.0987;-3.1332,-2.6276,-1.2221;-.5092,1.4296,-3.0169;-.5808,1.5275,-2.0385;-.8092,2.2621,-3.3942;2.1024,.4393,-2.9889;2.3679,.653,-2.0848;-1.2467,-1.1987,1.0432;1.2398,.8863,-3.0915;-2.4214,-.9949,.0021; 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 3028 GEPOL Volume 1614.6254 GEPOL Surface-area 1266.9617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04454063 1286.17128750 -2354.21582813 -4037.04359586 1682.82776773 -0.09806844 -2129.33750997 1061.29296935 2.00636165 70.000134312303 70.000134312303 140.000268624606 -70.154972989023 -6.262761297262 -76.417734286285 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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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 8.9454 0.5325 0.5438 8.9397 0.5302 8.9469 0.5454 0.5366 0.5502 8.8943 0.5363 8.9549 0.5461 8.9040 0.5277 0.5322 8.9498 0.5455 0.5488 8.8737 0.5317 0.5351 8.9138 0.5401 0.5393 8.9403 0.5479 0.5459 8.9184 0.5424 0.5382 8.9185 0.5377 0.5422 8.9005 0.5224 0.5308 8.9190 0.5459 0.5329 0.5422 0.5310 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 -0.9454 0.4675 0.4562 -0.9397 0.4698 -0.9469 0.4546 0.4634 0.4498 -0.8943 0.4637 -0.9549 0.4539 -0.9040 0.4723 0.4678 -0.9498 0.4545 0.4512 -0.8737 0.4683 0.4649 -0.9138 0.4599 0.4607 -0.9403 0.4521 0.4541 -0.9184 0.4576 0.4618 -0.9185 0.4623 0.4578 -0.9005 0.4776 0.4692 -0.9190 0.4541 0.4671 0.4578 0.4690 1.6431 0.7661 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0.1290 0.6404 0.1219 0.1240 0.1653 0.6636 0.1631 0.6086 0.7637 0.1428 0.1924 0.6574 0.6972 0.7610 0.7511 0.7722 0.6816 0.6946 0.6948 0.1686 0.1217 0.7751 0.6516 0.6451 0.7751 0.1738 0.6377 0.7628 0.1284 0.7371 0.6848 0 4 0 24 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 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018554659 -1067.932721483522 0.52195 -0.19944 0.32251 -0.36318 0.24238 -0.12080 0.03241 -0.12922 -0.09681 0.35774 0.90929 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:-1.9239,-.5579,.7368;1.5161,-2.6809,-3.1769;2.3039,1.033,.9706;-.4905,1.4101,-.353;-1.0352,.686,.0455;.3162,-.0242,3.6345;.3002,-.791,3.0305;-.5136,2.1503,.2879;-.5735,.3645,3.531;1.0871,-2.0603,-2.5788;1.5004,-1.1865,-2.7758;2.1455,.7515,.0418;1.1967,.9478,-.1129;.0895,-2.081,1.7619;.8475,-2.1005,1.117;-.0608,-2.9915,2.0336;2.0961,-1.9593,.0594;2.1831,-.977,.0708;1.7385,-2.1425,-.8289;-.3112,3.3033,1.6528;.6382,3.4626,1.622;-.413,2.6685,2.3711;-2.3709,.7423,3.1343;-2.4659,1.6766,2.9281;-2.3483,.2992,2.2637;-1.4732,-1.1792,-3.3754;-.6338,-1.6058,-3.1201;-1.262,-.2284,-3.3302;2.3817,1.4461,2.6721;3.1561,.9928,3.0206;1.6137,.9433,3.0322;-3.1802,-1.6755,-1.3522;-2.5586,-1.4946,-2.0987;-3.1332,-2.6276,-1.2221;-.5092,1.4296,-3.0169;-.5808,1.5275,-2.0385;-.8092,2.2621,-3.3942;2.1024,.4393,-2.9889;2.3679,.653,-2.0848;-1.2467,-1.1987,1.0432;1.2398,.8863,-3.0915;-2.4214,-.9949,.0021; 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 1286.1712875041 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 3.006e-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:-1.9239,-.5579,.7368;1.5161,-2.6809,-3.1769;2.3039,1.033,.9706;-.4905,1.4101,-.353;-1.0352,.686,.0455;.3162,-.0242,3.6345;.3002,-.791,3.0305;-.5136,2.1503,.2879;-.5735,.3645,3.531;1.0871,-2.0603,-2.5788;1.5004,-1.1865,-2.7758;2.1455,.7515,.0418;1.1967,.9478,-.1129;.0895,-2.081,1.7619;.8475,-2.1005,1.117;-.0608,-2.9915,2.0336;2.0961,-1.9593,.0594;2.1831,-.977,.0708;1.7385,-2.1425,-.8289;-.3112,3.3033,1.6528;.6382,3.4626,1.622;-.413,2.6685,2.3711;-2.3709,.7423,3.1343;-2.4659,1.6766,2.9281;-2.3483,.2992,2.2637;-1.4732,-1.1792,-3.3754;-.6338,-1.6058,-3.1201;-1.262,-.2284,-3.3302;2.3817,1.4461,2.6721;3.1561,.9928,3.0206;1.6137,.9433,3.0322;-3.1802,-1.6755,-1.3522;-2.5586,-1.4946,-2.0987;-3.1332,-2.6276,-1.2221;-.5092,1.4296,-3.0169;-.5808,1.5275,-2.0385;-.8092,2.2621,-3.3942;2.1024,.4393,-2.9889;2.3679,.653,-2.0848;-1.2467,-1.1987,1.0432;1.2398,.8863,-3.0915;-2.4214,-.9949,.0021; 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 3028 GEPOL Volume 1614.6254 GEPOL Surface-area 1266.9617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04455760 1286.17128750 -2354.21584511 -4037.04442229 1682.82857719 -0.09806881 -2129.33850901 1061.29395141 2.00636073 70.000134309274 70.000134309274 140.000268618548 -70.155001245265 -6.262762137802 -76.417763383067 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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