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:.6645,-3.1586,-1.0124;2.2442,2.5443,-1.0969;.9711,.9285,-1.7262;-3.3051,-2.4436,1.5116;-3.0052,-1.5253,1.7344;3.4909,-.5414,-.4972;3.1731,-1.1202,.2133;-2.8649,-3.0064,2.1555;2.7133,-.4394,-1.0653;1.5037,2.6353,-1.7447;1.8935,2.9979,-2.5464;.7042,-.0005,-1.5749;.5133,-.0552,-.6152;1.0547,2.2823,1.8465;.4154,2.743,1.2502;.8878,2.6252,2.7305;-1.9752,-.352,-2.1253;-2.1109,-1.2146,-1.6855;-1.0069,-.2154,-2.0658;2.0148,-2.3068,1.2062;1.5372,-2.7202,.4494;2.1966,-3.0204,1.8288;-.5995,3.382,.0003;.0349,3.2218,-.7195;-1.3112,2.7258,-.1319;-2.6549,1.4932,-.3108;-2.4422,.812,-.9998;-3.4995,1.8745,-.5699;-2.3999,.0095,2.0284;-2.6542,.5499,1.2548;-1.4494,-.1555,1.8685;-2.0707,-2.804,-.8163;-2.5612,-3.4845,-1.2885;-2.5269,-2.7058,.0596;3.3471,2.1845,.1972;2.6658,2.24,.8893;3.4632,1.2263,.0378;.2101,-.2256,1.2016;.5973,.6159,1.5219;-.3008,-3.0752,-.8687;.8482,-.9357,1.4046;.8853,-2.3802,-1.5391; 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 1298.9924516119 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 3.107e-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 0.013 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:.6645,-3.1586,-1.0124;2.2442,2.5443,-1.0969;.9711,.9285,-1.7262;-3.3051,-2.4436,1.5116;-3.0052,-1.5253,1.7344;3.4909,-.5414,-.4972;3.1731,-1.1202,.2133;-2.8649,-3.0064,2.1555;2.7133,-.4394,-1.0653;1.5037,2.6353,-1.7447;1.8935,2.9979,-2.5464;.7042,-.0005,-1.5749;.5133,-.0552,-.6152;1.0547,2.2823,1.8465;.4154,2.743,1.2502;.8878,2.6252,2.7305;-1.9752,-.352,-2.1253;-2.1109,-1.2146,-1.6855;-1.0069,-.2154,-2.0658;2.0148,-2.3068,1.2062;1.5372,-2.7202,.4494;2.1966,-3.0204,1.8288;-.5995,3.382,.0003;.0349,3.2218,-.7195;-1.3112,2.7258,-.1319;-2.6549,1.4932,-.3108;-2.4422,.812,-.9998;-3.4995,1.8745,-.5699;-2.3999,.0095,2.0284;-2.6542,.5499,1.2548;-1.4494,-.1555,1.8685;-2.0707,-2.804,-.8163;-2.5612,-3.4845,-1.2885;-2.5269,-2.7058,.0596;3.3471,2.1845,.1972;2.6658,2.24,.8893;3.4632,1.2263,.0378;.2101,-.2256,1.2016;.5973,.6159,1.5219;-.3008,-3.0752,-.8687;.8482,-.9357,1.4046;.8853,-2.3802,-1.5391; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3007 GEPOL Volume 1615.5134 GEPOL Surface-area 1246.1127 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05012596 1298.99245161 -2367.04257757 -4062.99686033 1695.95428276 -0.09098382 -2129.29947129 1061.24934534 2.00640828 69.999958085356 69.999958085356 139.999916170712 -70.146039093230 -6.263094634284 -76.409133727514 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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23.9626 24.1256 24.5050 24.6536 24.8366 24.9031 25.1940 25.2697 25.4841 25.8402 26.1151 26.3235 26.5622 26.8286 26.9860 27.3284 27.3870 27.6684 27.8970 27.9627 28.1092 28.3072 28.3944 28.8417 29.0628 29.2555 29.4482 29.8399 30.1284 30.5441 30.5650 30.8655 30.9905 31.1106 31.4284 31.5258 31.9520 32.1049 32.1758 32.5771 32.8316 32.9829 33.2262 33.4382 33.6513 33.8031 33.9506 34.1606 34.4185 34.8444 35.5919 36.5960 36.7796 37.5121 37.6829 38.4479 38.6755 38.9182 39.7331 40.3558 40.5155 46.2916 46.8340 47.6676 47.9833 48.1479 48.2000 48.2173 48.2866 48.3340 48.3699 48.3752 48.4406 48.4755 48.4809 48.5371 48.5569 48.5791 48.5959 48.6409 48.6783 48.6908 48.7107 48.8076 48.8325 48.8631 48.8864 48.9367 49.0175 49.0464 49.0740 49.1346 49.1634 49.2322 49.3709 49.5479 49.7700 50.1176 50.5327 50.8865 51.2939 52.0544 52.3769 52.7244 53.1276 53.2834 53.6138 53.7178 53.8710 54.1154 54.3654 54.7618 54.9562 55.2711 55.4539 55.5943 56.6402 66.9672 67.8072 68.4739 68.8154 69.2218 69.4224 69.5224 69.6577 69.7239 69.8800 70.1060 70.5645 70.7200 71.7147 73.5504 73.7801 73.9412 74.0953 74.3466 74.5496 74.8038 74.9968 75.0255 75.3301 75.5583 75.6638 75.9284 76.4353 686.9063 688.0408 689.5307 690.3840 690.9414 692.7884 693.6471 694.5003 695.1681 695.6635 695.9402 696.1933 696.3678 696.8252 -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 -0.917170 0.463254 0.461539 -0.919996 0.463855 -0.918557 0.454035 0.458314 0.443416 -0.898247 0.470263 -0.928786 0.451333 -0.897105 0.466734 0.470771 -0.947820 0.454034 0.452938 -0.901367 0.466250 0.469264 -0.941011 0.454676 0.455470 -0.900279 0.466698 0.466511 -0.946282 0.453151 0.454776 -0.900503 0.467535 0.471877 -0.938430 0.454696 0.448620 -0.929910 0.466911 0.462657 0.462979 0.452904 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 8.9172 0.5367 0.5385 8.9200 0.5361 8.9186 0.5460 0.5417 0.5566 8.8982 0.5297 8.9288 0.5487 8.8971 0.5333 0.5292 8.9478 0.5460 0.5471 8.9014 0.5338 0.5307 8.9410 0.5453 0.5445 8.9003 0.5333 0.5335 8.9463 0.5468 0.5452 8.9005 0.5325 0.5281 8.9384 0.5453 0.5514 8.9299 0.5331 0.5373 0.5370 0.5471 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 -0.9172 0.4633 0.4615 -0.9200 0.4639 -0.9186 0.4540 0.4583 0.4434 -0.8982 0.4703 -0.9288 0.4513 -0.8971 0.4667 0.4708 -0.9478 0.4540 0.4529 -0.9014 0.4662 0.4693 -0.9410 0.4547 0.4555 -0.9003 0.4667 0.4665 -0.9463 0.4532 0.4548 -0.9005 0.4675 0.4719 -0.9384 0.4547 0.4486 -0.9299 0.4669 0.4627 0.4630 0.4529 1.6258 0.8116 0.8124 1.6255 0.8131 1.6180 0.8134 0.7740 0.8177 1.6842 0.7644 1.6516 0.8217 1.6876 0.8073 0.7638 1.5986 0.8176 0.8188 1.6769 0.8053 0.7659 1.6019 0.8122 0.8170 1.6842 0.8106 0.7666 1.6002 0.8171 0.8167 1.6880 0.7652 0.8048 1.6045 0.8129 0.8246 1.6558 0.8045 0.8101 0.8086 0.7921 1.6258 0.8116 0.8124 1.6255 0.8131 1.6180 0.8134 0.7740 0.8177 1.6842 0.7644 1.6516 0.8217 1.6876 0.8073 0.7638 1.5986 0.8176 0.8188 1.6769 0.8053 0.7659 1.6019 0.8122 0.8170 1.6842 0.8106 0.7666 1.6002 0.8171 0.8167 1.6880 0.7652 0.8048 1.6045 0.8129 0.8246 1.6558 0.8045 0.8101 0.8086 0.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1546 0.6771 0.7572 0.6353 0.1733 0.1397 0.6677 0.6350 0.7748 0.1824 0.1782 0.7111 0.7291 0.1378 0.1026 0.7618 0.1100 0.6724 0.1399 0.1393 0.6336 0.7614 0.1122 0.1433 0.1717 0.6865 0.6793 0.1841 0.1312 0.6477 0.7626 0.1309 0.7014 0.6868 0.1293 0.6220 0.7652 0.1280 0.6913 0.6828 0.1333 0.7640 0.6195 0.1327 0.7005 0.6872 0.6555 0.6728 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 6 19 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019104457 -1067.933994898720 -0.55117 -0.04009 -0.59126 -1.04674 -0.14842 -1.19516 0.54905 0.10884 0.65789 1.48688 3.77935 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:.6635,-3.1655,-1.0023;2.2464,2.5475,-1.0998;.9654,.9375,-1.7221;-3.3041,-2.4482,1.5125;-3.0091,-1.528,1.7339;3.4892,-.536,-.4997;3.1738,-1.1254,.2047;-2.8597,-3.0089,2.1558;2.7098,-.4352,-1.0646;1.5057,2.6379,-1.7466;1.8943,2.9984,-2.5497;.7097,.0039,-1.5729;.5162,-.0538,-.6146;1.0554,2.2823,1.8472;.4106,2.7367,1.2521;.8885,2.6228,2.7317;-1.9744,-.3481,-2.1226;-2.1094,-1.2121,-1.6851;-1.0064,-.2124,-2.0626;2.0144,-2.3074,1.2046;1.5333,-2.7238,.4531;2.1882,-3.0142,1.8343;-.5954,3.3781,.0001;.0335,3.2198,-.7248;-1.3128,2.7292,-.1371;-2.6539,1.4937,-.3081;-2.442,.8148,-.9997;-3.4969,1.8778,-.5683;-2.3967,.0053,2.0251;-2.6511,.5481,1.2537;-1.4448,-.1535,1.8649;-2.0696,-2.8016,-.815;-2.5587,-3.4806,-1.2905;-2.5288,-2.7043,.0593;3.3413,2.1839,.1966;2.666,2.238,.8955;3.4545,1.2263,.0363;.2116,-.224,1.1978;.5968,.6165,1.5239;-.303,-3.0785,-.8696;.85,-.9338,1.4024;.8902,-2.3981,-1.5397; 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 1299.4775776282 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 3.103e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.6635,-3.1655,-1.0023;2.2464,2.5475,-1.0998;.9654,.9375,-1.7221;-3.3041,-2.4482,1.5125;-3.0091,-1.528,1.7339;3.4892,-.536,-.4997;3.1738,-1.1254,.2047;-2.8597,-3.0089,2.1558;2.7098,-.4352,-1.0646;1.5057,2.6379,-1.7466;1.8943,2.9984,-2.5497;.7097,.0039,-1.5729;.5162,-.0538,-.6146;1.0554,2.2823,1.8472;.4106,2.7367,1.2521;.8885,2.6228,2.7317;-1.9744,-.3481,-2.1226;-2.1094,-1.2121,-1.6851;-1.0064,-.2124,-2.0626;2.0144,-2.3074,1.2046;1.5333,-2.7238,.4531;2.1882,-3.0142,1.8343;-.5954,3.3781,.0001;.0335,3.2198,-.7248;-1.3128,2.7292,-.1371;-2.6539,1.4937,-.3081;-2.442,.8148,-.9997;-3.4969,1.8778,-.5683;-2.3967,.0053,2.0251;-2.6511,.5481,1.2537;-1.4448,-.1535,1.8649;-2.0696,-2.8016,-.815;-2.5587,-3.4806,-1.2905;-2.5288,-2.7043,.0593;3.3413,2.1839,.1966;2.666,2.238,.8955;3.4545,1.2263,.0363;.2116,-.224,1.1978;.5968,.6165,1.5239;-.303,-3.0785,-.8696;.85,-.9338,1.4024;.8902,-2.3981,-1.5397; 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 3011 GEPOL Volume 1614.6977 GEPOL Surface-area 1245.2319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05038778 1299.47757763 -2367.52796540 -4063.99773938 1696.46977398 -0.09061611 -2129.31362276 1061.26323498 2.00639535 69.999958414628 69.999958414628 139.999916829256 -70.147892962463 -6.263504819211 -76.411397781673 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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69.7601 69.9205 70.1267 70.5818 70.7146 71.7243 73.5665 73.8269 73.9514 74.1402 74.4263 74.5962 74.8109 75.0111 75.0506 75.3372 75.5861 75.7040 75.9146 76.4546 686.9206 688.0586 689.5390 690.3984 690.9487 692.8167 693.6511 694.5317 695.2012 695.6907 695.9496 696.2112 696.3698 696.8554 -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 -0.916803 0.463518 0.461294 -0.919882 0.464018 -0.918838 0.453875 0.458393 0.443447 -0.898411 0.470224 -0.929476 0.451391 -0.897295 0.467018 0.470704 -0.947355 0.454143 0.452695 -0.901527 0.466672 0.468975 -0.940897 0.454787 0.455529 -0.900311 0.466887 0.466466 -0.946656 0.453105 0.454650 -0.900586 0.467578 0.472002 -0.938835 0.454713 0.448690 -0.929859 0.466950 0.462955 0.462953 0.453099 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 8.9168 0.5365 0.5387 8.9199 0.5360 8.9188 0.5461 0.5416 0.5566 8.8984 0.5298 8.9295 0.5486 8.8973 0.5330 0.5293 8.9474 0.5459 0.5473 8.9015 0.5333 0.5310 8.9409 0.5452 0.5445 8.9003 0.5331 0.5335 8.9467 0.5469 0.5454 8.9006 0.5324 0.5280 8.9388 0.5453 0.5513 8.9299 0.5331 0.5370 0.5370 0.5469 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 -0.9168 0.4635 0.4613 -0.9199 0.4640 -0.9188 0.4539 0.4584 0.4434 -0.8984 0.4702 -0.9295 0.4514 -0.8973 0.4670 0.4707 -0.9474 0.4541 0.4527 -0.9015 0.4667 0.4690 -0.9409 0.4548 0.4555 -0.9003 0.4669 0.4665 -0.9467 0.4531 0.4546 -0.9006 0.4676 0.4720 -0.9388 0.4547 0.4487 -0.9299 0.4669 0.4630 0.4630 0.4531 1.6262 0.8114 0.8125 1.6258 0.8129 1.6180 0.8135 0.7740 0.8180 1.6839 0.7645 1.6506 0.8218 1.6875 0.8071 0.7639 1.5991 0.8175 0.8190 1.6767 0.8049 0.7661 1.6021 0.8120 0.8169 1.6844 0.8103 0.7667 1.5998 0.8171 0.8168 1.6880 0.7652 0.8047 1.6041 0.8129 0.8246 1.6561 0.8044 0.8099 0.8086 0.7913 1.6262 0.8114 0.8125 1.6258 0.8129 1.6180 0.8135 0.7740 0.8180 1.6839 0.7645 1.6506 0.8218 1.6875 0.8071 0.7639 1.5991 0.8175 0.8190 1.6767 0.8049 0.7661 1.6021 0.8120 0.8169 1.6844 0.8103 0.7667 1.5998 0.8171 0.8168 1.6880 0.7652 0.8047 1.6041 0.8129 0.8246 1.6561 0.8044 0.8099 0.8086 0.7913 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1551 0.6764 0.7582 0.6349 0.1735 0.1400 0.6675 0.6352 0.7747 0.1827 0.1778 0.7114 0.7280 0.1384 0.1024 0.7618 0.1098 0.6721 0.1396 0.1397 0.6330 0.7614 0.1124 0.1436 0.1720 0.6865 0.6798 0.1843 0.1311 0.6470 0.7630 0.1313 0.7015 0.6865 0.1296 0.6216 0.7653 0.1281 0.6912 0.6826 0.1337 0.7640 0.6191 0.1332 0.7004 0.6865 0.6551 0.6725 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 6 19 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019113113 -1067.934161724496 -0.58134 -0.04665 -0.62799 -1.04664 -0.15178 -1.19842 0.53307 0.10681 0.63988 1.49667 3.80423 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:.6593,-3.1807,-.9887;2.2465,2.5533,-1.1004;.9686,.9477,-1.718;-3.302,-2.4532,1.5136;-3.0067,-1.5336,1.7362;3.4851,-.5322,-.5058;3.1709,-1.1252,.1972;-2.8547,-3.0156,2.1537;2.7009,-.4287,-1.0636;1.5075,2.6425,-1.7492;1.8966,2.9987,-2.5537;.7153,.0122,-1.5704;.5217,-.0472,-.6126;1.0534,2.2809,1.8489;.4138,2.7391,1.2505;.886,2.6198,2.7336;-1.9734,-.3417,-2.1193;-2.1075,-1.2061,-1.682;-1.0056,-.2072,-2.0594;2.013,-2.3078,1.2023;1.5291,-2.7286,.4556;2.1753,-3.006,1.8431;-.5937,3.3731,.0005;.0337,3.2182,-.7263;-1.3102,2.7242,-.1402;-2.6537,1.4966,-.3056;-2.4431,.8178,-.9979;-3.495,1.8832,-.5675;-2.392,.0013,2.0206;-2.6475,.5442,1.2499;-1.4404,-.1577,1.8557;-2.0685,-2.7971,-.8147;-2.5564,-3.4745,-1.2934;-2.5281,-2.7028,.0599;3.3346,2.1823,.1959;2.6607,2.2356,.897;3.4442,1.2247,.0344;.2131,-.222,1.1933;.5985,.6176,1.5222;-.3071,-3.0803,-.8632;.852,-.9318,1.3981;.8974,-2.4282,-1.5409; 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 1300.0509317270 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 3.100e-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 0.013 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:.6593,-3.1807,-.9887;2.2465,2.5533,-1.1004;.9686,.9477,-1.718;-3.302,-2.4532,1.5136;-3.0067,-1.5336,1.7362;3.4851,-.5322,-.5058;3.1709,-1.1252,.1972;-2.8547,-3.0156,2.1537;2.7009,-.4287,-1.0636;1.5075,2.6425,-1.7492;1.8966,2.9987,-2.5537;.7153,.0122,-1.5704;.5217,-.0472,-.6126;1.0534,2.2809,1.8489;.4138,2.7391,1.2505;.886,2.6198,2.7336;-1.9734,-.3417,-2.1193;-2.1075,-1.2061,-1.682;-1.0056,-.2072,-2.0594;2.013,-2.3078,1.2023;1.5291,-2.7286,.4556;2.1753,-3.006,1.8431;-.5937,3.3731,.0005;.0337,3.2182,-.7263;-1.3102,2.7242,-.1402;-2.6537,1.4966,-.3056;-2.4431,.8178,-.9979;-3.495,1.8832,-.5675;-2.392,.0013,2.0206;-2.6475,.5442,1.2499;-1.4404,-.1577,1.8557;-2.0685,-2.7971,-.8147;-2.5564,-3.4745,-1.2934;-2.5281,-2.7028,.0599;3.3346,2.1823,.1959;2.6607,2.2356,.897;3.4442,1.2247,.0344;.2131,-.222,1.1933;.5985,.6176,1.5222;-.3071,-3.0803,-.8632;.852,-.9318,1.3981;.8974,-2.4282,-1.5409; 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 3003 GEPOL Volume 1613.7705 GEPOL Surface-area 1244.6681 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05059410 1300.05093173 -2368.10152582 -4065.14874501 1697.04721918 -0.09071554 -2129.32476074 1061.27416664 2.00638518 69.999948058687 69.999948058687 139.999896117373 -70.149302169921 -6.263955697297 -76.413257867218 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 8.9164 0.5362 0.5391 8.9197 0.5359 8.9192 0.5463 0.5415 0.5566 8.8986 0.5296 8.9304 0.5486 8.8975 0.5326 0.5292 8.9469 0.5456 0.5475 8.9020 0.5329 0.5312 8.9411 0.5451 0.5443 8.9004 0.5328 0.5335 8.9473 0.5471 0.5453 8.9005 0.5323 0.5279 8.9392 0.5453 0.5514 8.9300 0.5328 0.5365 0.5370 0.5467 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 -0.9164 0.4638 0.4609 -0.9197 0.4641 -0.9192 0.4537 0.4585 0.4434 -0.8986 0.4704 -0.9304 0.4514 -0.8975 0.4674 0.4708 -0.9469 0.4544 0.4525 -0.9020 0.4671 0.4688 -0.9411 0.4549 0.4557 -0.9004 0.4672 0.4665 -0.9473 0.4529 0.4547 -0.9005 0.4677 0.4721 -0.9392 0.4547 0.4486 -0.9300 0.4672 0.4635 0.4630 0.4533 1.6268 0.8111 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0.7616 0.1095 0.6715 0.1392 0.1404 0.6322 0.7612 0.1128 0.1439 0.1725 0.6863 0.6804 0.1846 0.1311 0.6460 0.7631 0.1320 0.7016 0.6857 0.1303 0.6209 0.7653 0.1283 0.6912 0.6819 0.1345 0.7638 0.6186 0.1341 0.7001 0.6859 0.6544 0.6718 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 6 19 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019132252 -1067.934232566181 -0.58454 -0.05659 -0.64113 -1.04686 -0.15630 -1.20316 0.52041 0.10358 0.62399 1.49933 3.81099 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:.6503,-3.2091,-.9653;2.2484,2.5602,-1.1022;.9735,.9662,-1.7116;-3.2974,-2.4637,1.5159;-3.0016,-1.5439,1.7363;3.4736,-.5268,-.5172;3.1645,-1.1209,.1873;-2.8436,-3.0264,2.1512;2.681,-.421,-1.0641;1.5108,2.6528,-1.7526;1.9018,2.9994,-2.5605;.7272,.0272,-1.5677;.5276,-.0358,-.611;1.0519,2.2805,1.8509;.4077,2.7322,1.2515;.8829,2.6156,2.7366;-1.9689,-.3313,-2.1137;-2.1026,-1.1955,-1.6758;-1.0013,-.198,-2.0545;2.0111,-2.3067,1.2003;1.52,-2.7347,.4616;2.1533,-2.9914,1.8608;-.5899,3.3674,.0014;.0345,3.2147,-.7284;-1.3081,2.7202,-.1413;-2.6523,1.5022,-.302;-2.4411,.8254,-.9968;-3.4915,1.892,-.566;-2.3837,-.0078,2.0127;-2.6423,.5388,1.2455;-1.4319,-.1636,1.8419;-2.0665,-2.7884,-.8146;-2.5523,-3.4629,-1.2994;-2.5266,-2.7015,.0609;3.3254,2.1817,.1955;2.6502,2.2321,.896;3.4328,1.224,.0303;.2168,-.2183,1.1858;.602,.6201,1.5196;-.3158,-3.0884,-.85;.8564,-.9286,1.3889;.9052,-2.4832,-1.5465; 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 1300.8873397276 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 3.094e-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 0.015 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:.6503,-3.2091,-.9653;2.2484,2.5602,-1.1022;.9735,.9662,-1.7116;-3.2974,-2.4637,1.5159;-3.0016,-1.5439,1.7363;3.4736,-.5268,-.5172;3.1645,-1.1209,.1873;-2.8436,-3.0264,2.1512;2.681,-.421,-1.0641;1.5108,2.6528,-1.7526;1.9018,2.9994,-2.5605;.7272,.0272,-1.5677;.5276,-.0358,-.611;1.0519,2.2805,1.8509;.4077,2.7322,1.2515;.8829,2.6156,2.7366;-1.9689,-.3313,-2.1137;-2.1026,-1.1955,-1.6758;-1.0013,-.198,-2.0545;2.0111,-2.3067,1.2003;1.52,-2.7347,.4616;2.1533,-2.9914,1.8608;-.5899,3.3674,.0014;.0345,3.2147,-.7284;-1.3081,2.7202,-.1413;-2.6523,1.5022,-.302;-2.4411,.8254,-.9968;-3.4915,1.892,-.566;-2.3837,-.0078,2.0127;-2.6423,.5388,1.2455;-1.4319,-.1636,1.8419;-2.0665,-2.7884,-.8146;-2.5523,-3.4629,-1.2994;-2.5266,-2.7015,.0609;3.3254,2.1817,.1955;2.6502,2.2321,.896;3.4328,1.224,.0303;.2168,-.2183,1.1858;.602,.6201,1.5196;-.3158,-3.0884,-.85;.8564,-.9286,1.3889;.9052,-2.4832,-1.5465; 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 2995 GEPOL Volume 1612.3813 GEPOL Surface-area 1243.7926 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05096389 1300.88733973 -2368.93830362 -4066.82793744 1697.88963382 -0.09098580 -2129.32583017 1061.27486628 2.00638487 69.999927757502 69.999927757502 139.999855515004 -70.149423206680 -6.264564536588 -76.413987743268 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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0.7613 0.1091 0.6704 0.1383 0.1415 0.6305 0.7609 0.1137 0.1446 0.1736 0.6858 0.6814 0.1851 0.1312 0.6443 0.7632 0.1338 0.7016 0.6843 0.1315 0.6198 0.7652 0.1283 0.6914 0.6807 0.1357 0.7635 0.6175 0.1358 0.6992 0.6850 0.6534 0.6702 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 6 19 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019162254 -1067.934315834079 -0.61100 -0.07585 -0.68685 -1.06105 -0.16441 -1.22546 0.50034 0.09795 0.59829 1.52691 3.88110 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:.6437,-3.2323,-.9492;2.2499,2.5673,-1.1019;.9785,.9767,-1.7103;-3.2921,-2.472,1.5177;-2.9957,-1.5519,1.736;3.462,-.5243,-.5266;3.1585,-1.1158,.1817;-2.8339,-3.0342,2.1503;2.6631,-.4154,-1.0656;1.5132,2.6612,-1.7539;1.9064,2.9998,-2.5643;.7355,.0367,-1.5672;.5307,-.0271,-.611;1.0495,2.2789,1.8516;.4095,2.7348,1.2504;.8797,2.6128,2.7378;-1.9643,-.3232,-2.1109;-2.0942,-1.1877,-1.6719;-.9972,-.1858,-2.0548;2.0069,-2.3047,1.2016;1.5153,-2.7387,.4656;2.1369,-2.9803,1.8745;-.5889,3.3644,.0035;.0347,3.2135,-.7274;-1.3077,2.7171,-.1387;-2.651,1.5068,-.3001;-2.4386,.8302,-.9953;-3.4893,1.898,-.5654;-2.3782,-.0152,2.0073;-2.6403,.5341,1.243;-1.4261,-.1681,1.8335;-2.0637,-2.7816,-.8147;-2.5488,-3.453,-1.3047;-2.5246,-2.7013,.0614;3.3205,2.1817,.1955;2.6432,2.2306,.8941;3.4276,1.2241,.0264;.2188,-.2167,1.18;.6028,.6212,1.517;-.3223,-3.105,-.8381;.8588,-.9276,1.3811;.9027,-2.5232,-1.5486; 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 1301.4414924773 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 3.089e-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:.6437,-3.2323,-.9492;2.2499,2.5673,-1.1019;.9785,.9767,-1.7103;-3.2921,-2.472,1.5177;-2.9957,-1.5519,1.736;3.462,-.5243,-.5266;3.1585,-1.1158,.1817;-2.8339,-3.0342,2.1503;2.6631,-.4154,-1.0656;1.5132,2.6612,-1.7539;1.9064,2.9998,-2.5643;.7355,.0367,-1.5672;.5307,-.0271,-.611;1.0495,2.2789,1.8516;.4095,2.7348,1.2504;.8797,2.6128,2.7378;-1.9643,-.3232,-2.1109;-2.0942,-1.1877,-1.6719;-.9972,-.1858,-2.0548;2.0069,-2.3047,1.2016;1.5153,-2.7387,.4656;2.1369,-2.9803,1.8745;-.5889,3.3644,.0035;.0347,3.2135,-.7274;-1.3077,2.7171,-.1387;-2.651,1.5068,-.3001;-2.4386,.8302,-.9953;-3.4893,1.898,-.5654;-2.3782,-.0152,2.0073;-2.6403,.5341,1.243;-1.4261,-.1681,1.8335;-2.0637,-2.7816,-.8147;-2.5488,-3.453,-1.3047;-2.5246,-2.7013,.0614;3.3205,2.1817,.1955;2.6432,2.2306,.8941;3.4276,1.2241,.0264;.2188,-.2167,1.18;.6028,.6212,1.517;-.3223,-3.105,-.8381;.8588,-.9276,1.3811;.9027,-2.5232,-1.5486; 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 2991 GEPOL Volume 1611.6561 GEPOL Surface-area 1243.2731 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.1088 0.6694 0.1377 0.1424 0.6294 0.7608 0.1141 0.1450 0.1743 0.6853 0.6819 0.1855 0.1314 0.6434 0.7632 0.1355 0.7016 0.6830 0.1326 0.6190 0.7651 0.1280 0.6917 0.6797 0.1366 0.7633 0.6168 0.1370 0.6986 0.6846 0.6527 0.6684 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019179053 -1067.934363413879 -0.61980 -0.08859 -0.70839 -1.06094 -0.17056 -1.23150 0.48708 0.09507 0.58214 1.53535 3.90255 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:.6402,-3.2457,-.9415;2.2512,2.5707,-1.1011;.9805,.9788,-1.7123;-3.2868,-2.4768,1.5189;-2.9899,-1.5564,1.7363;3.453,-.5238,-.5329;3.1547,-1.1117,.1794;-2.8264,-3.0386,2.15;2.6507,-.4121,-1.0672;1.5144,2.6671,-1.7532;1.9098,3.0001,-2.5647;.7385,.039,-1.569;.5301,-.0244,-.613;1.0494,2.2786,1.8509;.4072,2.7336,1.2509;.8788,2.6121,2.7373;-1.9601,-.3189,-2.1102;-2.0893,-1.183,-1.6703;-.9928,-.1808,-2.0583;2.002,-2.3029,1.2047;1.5109,-2.7409,.47;2.1267,-2.9736,1.8831;-.5894,3.3655,.0059;.0342,3.216,-.7252;-1.3087,2.7179,-.1346;-2.6496,1.51,-.2996;-2.4349,.8341,-.9949;-3.4877,1.9012,-.5653;-2.3759,-.0195,2.0054;-2.6413,.5305,1.2427;-1.4242,-.1722,1.8298;-2.0622,-2.7779,-.8158;-2.5482,-3.4468,-1.3085;-2.5223,-2.7024,.0612;3.3209,2.1823,.1952;2.6423,2.2319,.8924;3.4271,1.2248,.0235;.2199,-.2162,1.1769;.6033,.6217,1.5144;-.3251,-3.1129,-.8296;.8594,-.9284,1.3759;.9014,-2.545,-1.548; 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 1301.6156047877 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 3.087e-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:.6402,-3.2457,-.9415;2.2512,2.5707,-1.1011;.9805,.9788,-1.7123;-3.2868,-2.4768,1.5189;-2.9899,-1.5564,1.7363;3.453,-.5238,-.5329;3.1547,-1.1117,.1794;-2.8264,-3.0386,2.15;2.6507,-.4121,-1.0672;1.5144,2.6671,-1.7532;1.9098,3.0001,-2.5647;.7385,.039,-1.569;.5301,-.0244,-.613;1.0494,2.2786,1.8509;.4072,2.7336,1.2509;.8788,2.6121,2.7373;-1.9601,-.3189,-2.1102;-2.0893,-1.183,-1.6703;-.9928,-.1808,-2.0583;2.002,-2.3029,1.2047;1.5109,-2.7409,.47;2.1267,-2.9736,1.8831;-.5894,3.3655,.0059;.0342,3.216,-.7252;-1.3087,2.7179,-.1346;-2.6496,1.51,-.2996;-2.4349,.8341,-.9949;-3.4877,1.9012,-.5653;-2.3759,-.0195,2.0054;-2.6413,.5305,1.2427;-1.4242,-.1722,1.8298;-2.0622,-2.7779,-.8158;-2.5482,-3.4468,-1.3085;-2.5223,-2.7024,.0612;3.3209,2.1823,.1952;2.6423,2.2319,.8924;3.4271,1.2248,.0235;.2199,-.2162,1.1769;.6033,.6217,1.5144;-.3251,-3.1129,-.8296;.8594,-.9284,1.3759;.9014,-2.545,-1.548; 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 2990 GEPOL Volume 1611.4984 GEPOL Surface-area 1243.3558 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05130733 1301.61560479 -2369.66691212 -4068.28625750 1698.61934538 -0.09112294 -2129.32070384 1061.26939651 2.00639038 69.999899593317 69.999899593317 139.999799186634 -70.149364382454 -6.265109129162 -76.414473511616 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 8.9153 0.5359 0.5399 8.9195 0.5354 8.9217 0.5470 0.5413 0.5564 8.8995 0.5295 8.9315 0.5481 8.8985 0.5318 0.5290 8.9461 0.5449 0.5475 8.9031 0.5321 0.5315 8.9419 0.5448 0.5434 8.9008 0.5321 0.5334 8.9483 0.5475 0.5448 8.9002 0.5318 0.5274 8.9399 0.5449 0.5516 8.9316 0.5324 0.5352 0.5366 0.5460 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 -0.9153 0.4641 0.4601 -0.9195 0.4646 -0.9217 0.4530 0.4587 0.4436 -0.8995 0.4705 -0.9315 0.4519 -0.8985 0.4682 0.4710 -0.9461 0.4551 0.4525 -0.9031 0.4679 0.4685 -0.9419 0.4552 0.4566 -0.9008 0.4679 0.4666 -0.9483 0.4525 0.4552 -0.9002 0.4682 0.4726 -0.9399 0.4551 0.4484 -0.9316 0.4676 0.4648 0.4634 0.4540 1.6281 0.8107 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0.7614 0.1085 0.6689 0.1376 0.1427 0.6290 0.7608 0.1142 0.1451 0.1746 0.6851 0.6818 0.1856 0.1315 0.6433 0.7632 0.1368 0.7018 0.6823 0.1331 0.6189 0.7651 0.1276 0.6922 0.6792 0.1369 0.7632 0.6165 0.1375 0.6984 0.6846 0.6526 0.6670 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 8 11 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019183226 -1067.934393786103 -0.62485 -0.09353 -0.71838 -1.06360 -0.17495 -1.23854 0.48460 0.09444 0.57904 1.54446 3.92571 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:.642,-3.2434,-.9428;2.251,2.5707,-1.1001;.9769,.9724,-1.7171;-3.2828,-2.4773,1.519;-2.988,-1.556,1.7364;3.4503,-.5239,-.531;3.1525,-1.1119,.1806;-2.8227,-3.0377,2.1515;2.6529,-.4153,-1.072;1.5137,2.6673,-1.7514;1.9098,3.0038,-2.5608;.7345,.0337,-1.5732;.5282,-.0296,-.6167;1.0501,2.2781,1.8495;.4101,2.7369,1.2503;.8798,2.6137,2.7352;-1.9587,-.3204,-2.1135;-2.0907,-1.1842,-1.6741;-.9911,-.1835,-2.0608;1.9961,-2.3021,1.2112;1.5101,-2.7397,.4733;2.1268,-2.9761,1.884;-.5919,3.3702,.0083;.0328,3.2216,-.7219;-1.3111,2.7223,-.1311;-2.6481,1.5101,-.3011;-2.4324,.8341,-.9957;-3.4869,1.9003,-.5657;-2.3784,-.0202,2.0076;-2.6439,.5299,1.2455;-1.4262,-.171,1.8356;-2.0626,-2.7786,-.818;-2.5503,-3.4483,-1.3077;-2.5203,-2.7022,.06;3.3259,2.184,.1946;2.6486,2.235,.8925;3.4327,1.227,.0229;.2185,-.2181,1.1763;.6011,.6204,1.5122;-.324,-3.1159,-.8337;.8569,-.9313,1.3767;.9006,-2.5396,-1.5457; 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 1301.3138347873 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 3.084e-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:.642,-3.2434,-.9428;2.251,2.5707,-1.1001;.9769,.9724,-1.7171;-3.2828,-2.4773,1.519;-2.988,-1.556,1.7364;3.4503,-.5239,-.531;3.1525,-1.1119,.1806;-2.8227,-3.0377,2.1515;2.6529,-.4153,-1.072;1.5137,2.6673,-1.7514;1.9098,3.0038,-2.5608;.7345,.0337,-1.5732;.5282,-.0296,-.6167;1.0501,2.2781,1.8495;.4101,2.7369,1.2503;.8798,2.6137,2.7352;-1.9587,-.3204,-2.1135;-2.0907,-1.1842,-1.6741;-.9911,-.1835,-2.0608;1.9961,-2.3021,1.2112;1.5101,-2.7397,.4733;2.1268,-2.9761,1.884;-.5919,3.3702,.0083;.0328,3.2216,-.7219;-1.3111,2.7223,-.1311;-2.6481,1.5101,-.3011;-2.4324,.8341,-.9957;-3.4869,1.9003,-.5657;-2.3784,-.0202,2.0076;-2.6439,.5299,1.2455;-1.4262,-.171,1.8356;-2.0626,-2.7786,-.818;-2.5503,-3.4483,-1.3077;-2.5203,-2.7022,.06;3.3259,2.184,.1946;2.6486,2.235,.8925;3.4327,1.227,.0229;.2185,-.2181,1.1763;.6011,.6204,1.5122;-.324,-3.1159,-.8337;.8569,-.9313,1.3767;.9006,-2.5396,-1.5457; 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 2993 GEPOL Volume 1611.9955 GEPOL Surface-area 1244.0621 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05114142 1301.31383479 -2369.36497621 -4067.69996750 1698.33499129 -0.09082688 -2129.33000724 1061.27886582 2.00638124 69.999904326789 69.999904326789 139.999808653579 -70.150467415966 -6.264955598764 -76.415423014730 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 8.9153 0.5361 0.5399 8.9197 0.5354 8.9214 0.5469 0.5414 0.5560 8.8996 0.5298 8.9309 0.5480 8.8984 0.5321 0.5292 8.9466 0.5451 0.5473 8.9030 0.5321 0.5313 8.9418 0.5449 0.5434 8.9009 0.5323 0.5334 8.9477 0.5474 0.5447 8.9002 0.5319 0.5275 8.9397 0.5450 0.5514 8.9320 0.5326 0.5354 0.5364 0.5460 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 -0.9153 0.4639 0.4601 -0.9197 0.4646 -0.9214 0.4531 0.4586 0.4440 -0.8996 0.4702 -0.9309 0.4520 -0.8984 0.4679 0.4708 -0.9466 0.4549 0.4527 -0.9030 0.4679 0.4687 -0.9418 0.4551 0.4566 -0.9009 0.4677 0.4666 -0.9477 0.4526 0.4553 -0.9002 0.4681 0.4725 -0.9397 0.4550 0.4486 -0.9320 0.4674 0.4646 0.4636 0.4540 1.6280 0.8110 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0.1083 0.6689 0.1383 0.1426 0.6296 0.7611 0.1137 0.1449 0.1744 0.6854 0.6809 0.1854 0.1313 0.6436 0.7631 0.1375 0.7021 0.6823 0.1331 0.6193 0.7651 0.1270 0.6926 0.6794 0.1367 0.7633 0.6167 0.1373 0.6989 0.6849 0.6530 0.6662 0 20 0 39 0 41 1 9 1 34 2 9 2 11 3 4 3 7 3 33 4 28 5 6 5 8 5 36 9 10 9 23 11 12 11 18 12 37 13 14 13 15 13 35 13 38 14 22 16 17 16 18 16 26 17 31 19 20 19 21 19 40 22 23 22 24 24 25 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019166476 -1067.934396726702 -0.61104 -0.08633 -0.69737 -1.05952 -0.17756 -1.23709 0.48485 0.09751 0.58236 1.53488 3.90135 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:.642,-3.2434,-.9428;2.251,2.5707,-1.1001;.9769,.9724,-1.7171;-3.2828,-2.4773,1.519;-2.988,-1.556,1.7364;3.4503,-.5239,-.531;3.1525,-1.1119,.1806;-2.8227,-3.0377,2.1515;2.6529,-.4153,-1.072;1.5137,2.6673,-1.7514;1.9098,3.0038,-2.5608;.7345,.0337,-1.5732;.5282,-.0296,-.6167;1.0501,2.2781,1.8495;.4101,2.7369,1.2503;.8798,2.6137,2.7352;-1.9587,-.3204,-2.1135;-2.0907,-1.1842,-1.6741;-.9911,-.1835,-2.0608;1.9961,-2.3021,1.2112;1.5101,-2.7397,.4733;2.1268,-2.9761,1.884;-.5919,3.3702,.0083;.0328,3.2216,-.7219;-1.3111,2.7223,-.1311;-2.6481,1.5101,-.3011;-2.4324,.8341,-.9957;-3.4869,1.9003,-.5657;-2.3784,-.0202,2.0076;-2.6439,.5299,1.2455;-1.4262,-.171,1.8356;-2.0626,-2.7786,-.818;-2.5503,-3.4483,-1.3077;-2.5203,-2.7022,.06;3.3259,2.184,.1946;2.6486,2.235,.8925;3.4327,1.227,.0229;.2185,-.2181,1.1763;.6011,.6204,1.5122;-.324,-3.1159,-.8337;.8569,-.9313,1.3767;.9006,-2.5396,-1.5457; 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 1301.3138347873 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 3.084e-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:.642,-3.2434,-.9428;2.251,2.5707,-1.1001;.9769,.9724,-1.7171;-3.2828,-2.4773,1.519;-2.988,-1.556,1.7364;3.4503,-.5239,-.531;3.1525,-1.1119,.1806;-2.8227,-3.0377,2.1515;2.6529,-.4153,-1.072;1.5137,2.6673,-1.7514;1.9098,3.0038,-2.5608;.7345,.0337,-1.5732;.5282,-.0296,-.6167;1.0501,2.2781,1.8495;.4101,2.7369,1.2503;.8798,2.6137,2.7352;-1.9587,-.3204,-2.1135;-2.0907,-1.1842,-1.6741;-.9911,-.1835,-2.0608;1.9961,-2.3021,1.2112;1.5101,-2.7397,.4733;2.1268,-2.9761,1.884;-.5919,3.3702,.0083;.0328,3.2216,-.7219;-1.3111,2.7223,-.1311;-2.6481,1.5101,-.3011;-2.4324,.8341,-.9957;-3.4869,1.9003,-.5657;-2.3784,-.0202,2.0076;-2.6439,.5299,1.2455;-1.4262,-.171,1.8356;-2.0626,-2.7786,-.818;-2.5503,-3.4483,-1.3077;-2.5203,-2.7022,.06;3.3259,2.184,.1946;2.6486,2.235,.8925;3.4327,1.227,.0229;.2185,-.2181,1.1763;.6011,.6204,1.5122;-.324,-3.1159,-.8337;.8569,-.9313,1.3767;.9006,-2.5396,-1.5457; 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 2993 GEPOL Volume 1611.9955 GEPOL Surface-area 1244.0621 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05110164 1301.31383479 -2369.36493643 -4067.69757629 1698.33263986 -0.09082653 -2129.32719276 1061.27609112 2.00638383 69.999904328098 69.999904328098 139.999808656196 -70.150391856198 -6.264952655691 -76.415344511889 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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