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:1.8334,-.2854,-3.6909;.7746,-3.3459,-.6875;1.1063,-1.2588,-.92;-1.9069,1.6553,-2.2193;-1.9225,.7043,-1.9982;.7629,2.065,-2.9583;1.1661,1.2139,-3.2581;-1.0093,1.8054,-2.5723;.9578,2.7052,-3.6494;.7192,-4.1067,-.0728;-.0336,-4.6143,-.3921;.8186,-1.8391,-1.6552;-.1424,-1.6414,-1.7181;.6022,1.5698,3.5739;1.1272,2.1132,2.977;-.2624,1.4786,3.1145;-.328,-2.8543,2.1532;.0726,-3.3104,1.3833;.3531,-2.2402,2.466;1.6139,-.8519,2.9836;2.5398,-.8981,3.242;1.279,.0182,3.3105;-1.2935,2.8826,.1572;-1.5998,2.4413,-.6667;-.3176,2.8795,.0703;1.167,-.0693,.4291;1.4352,-.3998,1.3171;.2092,.0213,.5003;-1.7234,1.2653,2.1829;-2.4913,1.5964,2.6602;-1.5957,1.8865,1.4117;-2.2213,-1.2274,1.0462;-2.0668,-.3478,1.4477;-1.5339,-1.8131,1.4387;1.4463,2.6393,-.2978;1.4784,1.7287,.0454;1.3031,2.5138,-1.255;-1.8042,-1.0487,-1.5522;-2.4655,-1.6018,-1.9787;2.7711,-.2019,-3.4913;-1.9774,-1.1233,-.574;1.4887,-.8911,-2.9999; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.6031370095 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:1.8334,-.2854,-3.6909;.7746,-3.3459,-.6875;1.1063,-1.2588,-.92;-1.9069,1.6553,-2.2193;-1.9225,.7043,-1.9982;.7629,2.065,-2.9583;1.1661,1.2139,-3.2581;-1.0093,1.8054,-2.5723;.9578,2.7052,-3.6494;.7192,-4.1067,-.0728;-.0336,-4.6143,-.3921;.8186,-1.8391,-1.6552;-.1424,-1.6414,-1.7181;.6022,1.5698,3.5739;1.1272,2.1132,2.977;-.2624,1.4786,3.1145;-.328,-2.8543,2.1532;.0726,-3.3104,1.3833;.3531,-2.2402,2.466;1.6139,-.8519,2.9836;2.5398,-.8981,3.242;1.279,.0182,3.3105;-1.2935,2.8826,.1572;-1.5998,2.4413,-.6667;-.3176,2.8795,.0703;1.167,-.0693,.4291;1.4352,-.3998,1.3171;.2092,.0213,.5003;-1.7234,1.2653,2.1829;-2.4913,1.5964,2.6602;-1.5957,1.8865,1.4117;-2.2213,-1.2274,1.0462;-2.0668,-.3478,1.4477;-1.5339,-1.8131,1.4387;1.4463,2.6393,-.2978;1.4784,1.7287,.0454;1.3031,2.5138,-1.255;-1.8042,-1.0487,-1.5522;-2.4655,-1.6018,-1.9787;2.7711,-.2019,-3.4913;-1.9774,-1.1233,-.574;1.4887,-.8911,-2.9999; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3006 GEPOL Volume 1613.7020 GEPOL Surface-area 1257.2501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05037052 1289.60313701 -2357.65350753 -4043.22101915 1685.56751162 -0.10779684 -2129.34159069 1061.29122017 2.00636880 70.000058336787 70.000058336787 140.000116673574 -70.152771831561 -6.263955630863 -76.416727462424 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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24.0927 24.2212 24.5707 24.7024 24.8088 25.1878 25.2597 25.4390 25.5383 25.7951 25.8838 26.4949 26.5720 26.7939 26.9847 27.0294 27.2807 27.5219 27.6795 27.7129 28.0960 28.1905 28.3715 28.4421 28.5087 29.5012 29.8168 30.0916 30.2456 30.5063 30.5742 30.9040 31.1060 31.4538 31.5801 31.8143 31.9163 32.1206 32.3947 32.6582 32.8053 33.0475 33.1559 33.3534 33.5456 33.6110 33.7365 33.8930 33.9516 34.8557 35.4373 35.9275 36.0439 36.4124 38.1938 38.6884 39.2545 39.7548 40.0803 40.6035 41.0600 46.8460 47.3453 47.5945 47.8824 48.0292 48.0734 48.1317 48.1817 48.2206 48.2591 48.3012 48.4031 48.4342 48.4924 48.5182 48.5635 48.5754 48.6106 48.6346 48.6592 48.6807 48.7126 48.7346 48.7642 48.8336 48.8524 48.9758 49.0036 49.0299 49.0834 49.1402 49.1756 49.2185 49.2459 49.4428 49.7014 49.9602 50.6062 51.0345 51.2405 51.6562 51.9729 52.5164 52.7228 52.7987 53.5558 53.7523 53.7900 54.0648 54.2371 54.4458 54.8816 54.9571 55.7092 56.0267 56.3404 67.3463 67.9842 68.3013 68.5644 69.0241 69.3028 69.5677 69.6956 69.8310 70.2456 70.4308 70.4932 71.3476 71.9855 73.9805 74.0606 74.3507 74.5747 74.8240 75.0276 75.1828 75.2125 75.5808 75.7407 75.7525 75.8951 76.4942 76.7013 687.5995 688.4542 689.3414 689.6009 691.4993 692.4187 694.8804 694.9546 695.1873 695.4047 695.8568 696.3327 696.9113 697.4052 -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 -0.909944 0.459898 0.465618 -0.950135 0.452197 -0.898771 0.469304 0.450820 0.466806 -0.911795 0.458573 -0.924715 0.464884 -0.912654 0.458228 0.465428 -0.943392 0.451342 0.452527 -0.900590 0.470072 0.469787 -0.952514 0.448987 0.445203 -0.896275 0.470585 0.456592 -0.902812 0.468434 0.477094 -0.956212 0.458978 0.452717 -0.943244 0.450770 0.450381 -0.902393 0.467422 0.461468 0.476078 0.465253 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 8.9099 0.5401 0.5344 8.9501 0.5478 8.8988 0.5307 0.5492 0.5332 8.9118 0.5414 8.9247 0.5351 8.9127 0.5418 0.5346 8.9434 0.5487 0.5475 8.9006 0.5299 0.5302 8.9525 0.5510 0.5548 8.8963 0.5294 0.5434 8.9028 0.5316 0.5229 8.9562 0.5410 0.5473 8.9432 0.5492 0.5496 8.9024 0.5326 0.5385 0.5239 0.5347 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 -0.9099 0.4599 0.4656 -0.9501 0.4522 -0.8988 0.4693 0.4508 0.4668 -0.9118 0.4586 -0.9247 0.4649 -0.9127 0.4582 0.4654 -0.9434 0.4513 0.4525 -0.9006 0.4701 0.4698 -0.9525 0.4490 0.4452 -0.8963 0.4706 0.4566 -0.9028 0.4684 0.4771 -0.9562 0.4590 0.4527 -0.9432 0.4508 0.4504 -0.9024 0.4674 0.4615 0.4761 0.4653 1.6380 0.8129 0.8025 1.5893 0.8194 1.6846 0.8059 0.8195 0.7663 1.6284 0.7737 1.6724 0.8068 1.6339 0.7761 0.8078 1.5957 0.8241 0.8126 1.6818 0.7644 0.8043 1.5894 0.8285 0.8308 1.6928 0.8061 0.7889 1.6909 0.7649 0.7978 1.5908 0.8126 0.8251 1.5960 0.8172 0.8201 1.6890 0.7659 0.7714 0.7992 0.8074 1.6380 0.8129 0.8025 1.5893 0.8194 1.6846 0.8059 0.8195 0.7663 1.6284 0.7737 1.6724 0.8068 1.6339 0.7761 0.8078 1.5957 0.8241 0.8126 1.6818 0.7644 0.8043 1.5894 0.8285 0.8308 1.6928 0.8061 0.7889 1.6909 0.7649 0.7978 1.5908 0.8126 0.8251 1.5960 0.8172 0.8201 1.6890 0.7659 0.7714 0.7992 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1711 0.7723 0.6637 0.6711 0.1398 0.6696 0.1310 0.6893 0.6926 0.1635 0.1305 0.6322 0.1254 0.7651 0.1234 0.7754 0.1522 0.6618 0.1430 0.1428 0.7726 0.6608 0.1668 0.1467 0.6720 0.7148 0.1649 0.7623 0.6345 0.1554 0.6655 0.6764 0.1918 0.1541 0.6449 0.7498 0.1163 0.7627 0.6018 0.1317 0.6789 0.6590 0.1858 0.7012 0.6960 0.7640 0.6089 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 5 36 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018791182 -1067.936990986425 1.05854 0.32754 1.38609 -0.14172 -0.20520 -0.34692 -0.77895 0.02277 -0.75618 1.61660 4.10907 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:1.833,-.286,-3.6912;.7755,-3.3446,-.6858;1.1036,-1.2558,-.9192;-1.9066,1.655,-2.2188;-1.923,.7036,-1.9981;.7608,2.0645,-2.9605;1.1723,1.2152,-3.2546;-1.0098,1.8039,-2.5743;.9559,2.7037,-3.6526;.7192,-4.1075,-.0739;-.0337,-4.6139,-.3944;.8184,-1.8379,-1.6545;-.1432,-1.6423,-1.7177;.6022,1.569,3.5758;1.1277,2.1113,2.9782;-.2625,1.4785,3.1165;-.3273,-2.8558,2.1527;.0749,-3.308,1.3813;.3526,-2.2411,2.4678;1.6116,-.8528,2.9842;2.5374,-.9,3.2426;1.2776,.0175,3.312;-1.2939,2.8821,.1586;-1.6001,2.4435,-.6666;-.3181,2.8832,.0687;1.1696,-.0673,.4287;1.4356,-.4013,1.3161;.2125,.0267,.4992;-1.7234,1.2651,2.1835;-2.4919,1.5972,2.6591;-1.5953,1.8843,1.4106;-2.2206,-1.2271,1.0473;-2.0664,-.3487,1.449;-1.5338,-1.8124,1.4407;1.4463,2.6392,-.2997;1.481,1.7289,.0447;1.3018,2.5118,-1.2565;-1.8046,-1.0481,-1.5516;-2.4647,-1.6022,-1.9801;2.7707,-.2029,-3.4914;-1.9787,-1.125,-.5734;1.4875,-.8906,-2.9995; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.5466956697 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 0.012 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:1.833,-.286,-3.6912;.7755,-3.3446,-.6858;1.1036,-1.2558,-.9192;-1.9066,1.655,-2.2188;-1.923,.7036,-1.9981;.7608,2.0645,-2.9605;1.1723,1.2152,-3.2546;-1.0098,1.8039,-2.5743;.9559,2.7037,-3.6526;.7192,-4.1075,-.0739;-.0337,-4.6139,-.3944;.8184,-1.8379,-1.6545;-.1432,-1.6423,-1.7177;.6022,1.569,3.5758;1.1277,2.1113,2.9782;-.2625,1.4785,3.1165;-.3273,-2.8558,2.1527;.0749,-3.308,1.3813;.3526,-2.2411,2.4678;1.6116,-.8528,2.9842;2.5374,-.9,3.2426;1.2776,.0175,3.312;-1.2939,2.8821,.1586;-1.6001,2.4435,-.6666;-.3181,2.8832,.0687;1.1696,-.0673,.4287;1.4356,-.4013,1.3161;.2125,.0267,.4992;-1.7234,1.2651,2.1835;-2.4919,1.5972,2.6591;-1.5953,1.8843,1.4106;-2.2206,-1.2271,1.0473;-2.0664,-.3487,1.449;-1.5338,-1.8124,1.4407;1.4463,2.6392,-.2997;1.481,1.7289,.0447;1.3018,2.5118,-1.2565;-1.8046,-1.0481,-1.5516;-2.4647,-1.6022,-1.9801;2.7707,-.2029,-3.4914;-1.9787,-1.125,-.5734;1.4875,-.8906,-2.9995; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3006 GEPOL Volume 1613.6519 GEPOL Surface-area 1257.1694 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05033336 1289.54669567 -2357.59702903 -4043.10795848 1685.51092945 -0.10779871 -2129.34006765 1061.28973428 2.00637017 70.000056942247 70.000056942247 140.000113884495 -70.152682553407 -6.263960154524 -76.416642707931 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4405 -530.3207 -530.2951 -530.2552 -530.2455 -530.1975 -530.1591 -530.1365 -530.0699 -529.8048 -529.7961 -529.7856 -529.7765 -529.7090 -30.6788 -30.4779 -30.4020 -30.3334 -30.1907 -30.1481 -30.0650 -29.9135 -29.8261 -29.7041 -29.6462 -29.5920 -29.3658 -29.2897 -16.3106 -16.1325 -16.0783 -16.0728 -16.0009 -15.9655 -15.8839 -15.8538 -15.7794 -15.7225 -15.6974 -15.6794 -15.5549 -15.5400 -13.4497 -13.3244 -13.1915 -13.1309 -12.8697 -12.5345 -12.3028 -12.2490 -12.1714 -12.0855 -11.8812 -11.7295 -11.5656 -11.2840 -10.2960 -10.1746 -10.1617 -10.1284 -10.1109 -10.0515 -10.0029 -9.9829 -9.9176 -9.8174 -9.7785 -9.7261 -9.7103 -9.6574 2.2680 3.5957 3.8596 4.0848 4.6989 4.8827 4.9592 5.2583 5.8730 6.1052 6.5310 6.6588 7.3578 7.5656 8.0347 8.3068 8.6527 8.6985 9.0540 9.1936 9.3062 9.4360 9.5147 9.7410 9.8312 9.9525 10.3231 10.3998 21.3311 21.8850 22.1929 22.4523 22.7848 23.0362 23.3868 23.6647 23.8275 24.0948 24.2200 24.5747 24.7037 24.8063 25.1853 25.2567 25.4405 25.5377 25.7885 25.8880 26.4900 26.5700 26.7885 26.9867 27.0313 27.2818 27.5274 27.6777 27.7151 28.0926 28.1920 28.3710 28.4453 28.5068 29.5038 29.8199 30.0934 30.2464 30.5146 30.5715 30.9102 31.0990 31.4519 31.5830 31.8238 31.9169 32.1244 32.3956 32.6571 32.8059 33.0446 33.1517 33.3541 33.5411 33.6071 33.7348 33.8933 33.9516 34.8550 35.4394 35.9300 36.0447 36.4159 38.2047 38.6712 39.2487 39.7493 40.0696 40.6018 41.0690 46.8497 47.3447 47.5948 47.8809 48.0274 48.0718 48.1325 48.1810 48.2243 48.2590 48.3021 48.4042 48.4349 48.4933 48.5190 48.5653 48.5726 48.6079 48.6309 48.6615 48.6818 48.7131 48.7336 48.7624 48.8364 48.8489 48.9772 49.0053 49.0269 49.0855 49.1409 49.1769 49.2248 49.2461 49.4390 49.6989 49.9567 50.6044 51.0308 51.2424 51.6570 51.9651 52.5204 52.7195 52.8004 53.5591 53.7510 53.7914 54.0631 54.2347 54.4509 54.8766 54.9557 55.7128 56.0286 56.3372 67.3497 67.9830 68.3021 68.5682 69.0172 69.3070 69.5631 69.6947 69.8317 70.2543 70.4367 70.4894 71.3598 72.0011 73.9684 74.0666 74.3448 74.5520 74.8152 75.0225 75.1837 75.2027 75.5757 75.7374 75.7510 75.9076 76.5116 76.6995 687.6011 688.4555 689.3437 689.5980 691.4977 692.4179 694.8843 694.9578 695.1932 695.4106 695.8595 696.3429 696.8972 697.3989 -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 -0.909967 0.459930 0.465626 -0.950277 0.452161 -0.898738 0.469307 0.450816 0.466823 -0.911846 0.458589 -0.924737 0.464806 -0.912608 0.458255 0.465425 -0.943449 0.451308 0.452495 -0.900567 0.470043 0.469787 -0.952411 0.449030 0.445230 -0.896196 0.470679 0.456703 -0.902894 0.468367 0.477104 -0.956322 0.458984 0.452756 -0.943262 0.450742 0.450339 -0.902232 0.467408 0.461460 0.476106 0.465223 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 8.9100 0.5401 0.5344 8.9503 0.5478 8.8987 0.5307 0.5492 0.5332 8.9118 0.5414 8.9247 0.5352 8.9126 0.5417 0.5346 8.9434 0.5487 0.5475 8.9006 0.5300 0.5302 8.9524 0.5510 0.5548 8.8962 0.5293 0.5433 8.9029 0.5316 0.5229 8.9563 0.5410 0.5472 8.9433 0.5493 0.5497 8.9022 0.5326 0.5385 0.5239 0.5348 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 -0.9100 0.4599 0.4656 -0.9503 0.4522 -0.8987 0.4693 0.4508 0.4668 -0.9118 0.4586 -0.9247 0.4648 -0.9126 0.4583 0.4654 -0.9434 0.4513 0.4525 -0.9006 0.4700 0.4698 -0.9524 0.4490 0.4452 -0.8962 0.4707 0.4567 -0.9029 0.4684 0.4771 -0.9563 0.4590 0.4528 -0.9433 0.4507 0.4503 -0.9022 0.4674 0.4615 0.4761 0.4652 1.6380 0.8129 0.8025 1.5891 0.8195 1.6847 0.8059 0.8195 0.7663 1.6283 0.7737 1.6725 0.8069 1.6340 0.7761 0.8078 1.5956 0.8241 0.8127 1.6819 0.7645 0.8043 1.5896 0.8285 0.8308 1.6931 0.8060 0.7887 1.6908 0.7649 0.7977 1.5905 0.8126 0.8251 1.5960 0.8172 0.8201 1.6894 0.7659 0.7714 0.7991 0.8074 1.6380 0.8129 0.8025 1.5891 0.8195 1.6847 0.8059 0.8195 0.7663 1.6283 0.7737 1.6725 0.8069 1.6340 0.7761 0.8078 1.5956 0.8241 0.8127 1.6819 0.7645 0.8043 1.5896 0.8285 0.8308 1.6931 0.8060 0.7887 1.6908 0.7649 0.7977 1.5905 0.8126 0.8251 1.5960 0.8172 0.8201 1.6894 0.7659 0.7714 0.7991 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1712 0.7723 0.6637 0.6710 0.1398 0.6694 0.1312 0.6892 0.6925 0.1634 0.1307 0.6321 0.1255 0.7651 0.1234 0.7754 0.1523 0.6618 0.1431 0.1428 0.7726 0.6609 0.1669 0.1467 0.6720 0.7147 0.1650 0.7623 0.6344 0.1553 0.6655 0.6765 0.1919 0.1540 0.6449 0.7498 0.1163 0.7628 0.6017 0.1317 0.6790 0.6590 0.1857 0.7012 0.6960 0.7641 0.6089 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 5 36 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018788826 -1067.936957342381 1.06214 0.32783 1.38998 -0.13660 -0.20444 -0.34104 -0.78145 0.02298 -0.75848 1.61976 4.11711 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:1.8339,-.287,-3.6906;.7748,-3.3432,-.6864;1.1021,-1.2536,-.9177;-1.9057,1.6544,-2.2197;-1.9219,.7028,-1.9991;.7627,2.0644,-2.9613;1.1629,1.2114,-3.26;-1.0083,1.8042,-2.5737;.9559,2.7021,-3.6553;.7196,-4.1064,-.0749;-.0317,-4.6147,-.395;.8179,-1.8361,-1.6536;-.1437,-1.6399,-1.7171;.6014,1.5669,3.5783;1.1272,2.1094,2.9812;-.263,1.477,3.1184;-.3265,-2.8555,2.1528;.0739,-3.3112,1.3824;.3556,-2.2416,2.4653;1.6089,-.8544,2.9842;2.5343,-.9022,3.2442;1.2747,.0156,3.3132;-1.2943,2.8835,.158;-1.5993,2.4411,-.6656;-.3184,2.8819,.0694;1.1722,-.0654,.4277;1.4386,-.3977,1.3156;.2156,.0303,.4988;-1.7238,1.2662,2.1823;-2.4922,1.5967,2.659;-1.5952,1.8884,1.4118;-2.2199,-1.2266,1.0483;-2.0656,-.3494,1.4502;-1.5335,-1.812,1.4415;1.4472,2.6394,-.3017;1.4819,1.7288,.0425;1.303,2.5118,-1.2586;-1.8053,-1.0479,-1.5514;-2.4652,-1.6028,-1.9801;2.7711,-.201,-3.4893;-1.9803,-1.1241,-.5729;1.4885,-.8909,-2.9982; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.5211160905 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 0.013 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:1.8339,-.287,-3.6906;.7748,-3.3432,-.6864;1.1021,-1.2536,-.9177;-1.9057,1.6544,-2.2197;-1.9219,.7028,-1.9991;.7627,2.0644,-2.9613;1.1629,1.2114,-3.26;-1.0083,1.8042,-2.5737;.9559,2.7021,-3.6553;.7196,-4.1064,-.0749;-.0317,-4.6147,-.395;.8179,-1.8361,-1.6536;-.1437,-1.6399,-1.7171;.6014,1.5669,3.5783;1.1272,2.1094,2.9812;-.263,1.477,3.1184;-.3265,-2.8555,2.1528;.0739,-3.3112,1.3824;.3556,-2.2416,2.4653;1.6089,-.8544,2.9842;2.5343,-.9022,3.2442;1.2747,.0156,3.3132;-1.2943,2.8835,.158;-1.5993,2.4411,-.6656;-.3184,2.8819,.0694;1.1722,-.0654,.4277;1.4386,-.3977,1.3156;.2156,.0303,.4988;-1.7238,1.2662,2.1823;-2.4922,1.5967,2.659;-1.5952,1.8884,1.4118;-2.2199,-1.2266,1.0483;-2.0656,-.3494,1.4502;-1.5335,-1.812,1.4415;1.4472,2.6394,-.3017;1.4819,1.7288,.0425;1.303,2.5118,-1.2586;-1.8053,-1.0479,-1.5514;-2.4652,-1.6028,-1.9801;2.7711,-.201,-3.4893;-1.9803,-1.1241,-.5729;1.4885,-.8909,-2.9982; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3006 GEPOL Volume 1613.6740 GEPOL Surface-area 1257.2839 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05039205 1289.52111609 -2357.57150814 -4043.05464854 1685.48314040 -0.10782958 -2129.33987352 1061.28948148 2.00637047 70.000054427506 70.000054427506 140.000108855013 -70.152568597653 -6.263979170794 -76.416547768447 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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69.8490 70.2642 70.4503 70.4848 71.3505 72.0228 73.9833 74.0744 74.3616 74.5679 74.8174 75.0122 75.1840 75.2021 75.5579 75.7250 75.7392 75.9241 76.5102 76.6840 687.6003 688.4575 689.3438 689.6031 691.5011 692.4200 694.8836 694.9571 695.1892 695.4108 695.8520 696.3492 696.9005 697.4037 -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 -0.910052 0.459944 0.465650 -0.950373 0.452188 -0.898765 0.469258 0.450792 0.466858 -0.911891 0.458556 -0.924854 0.464797 -0.912463 0.458281 0.465420 -0.943697 0.451219 0.452579 -0.900554 0.470041 0.469833 -0.952199 0.449027 0.445235 -0.895958 0.470762 0.456847 -0.903000 0.468304 0.477106 -0.956187 0.458927 0.452685 -0.943491 0.450772 0.450279 -0.902272 0.467519 0.461452 0.476139 0.465286 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 8.9101 0.5401 0.5343 8.9504 0.5478 8.8988 0.5307 0.5492 0.5331 8.9119 0.5414 8.9249 0.5352 8.9125 0.5417 0.5346 8.9437 0.5488 0.5474 8.9006 0.5300 0.5302 8.9522 0.5510 0.5548 8.8960 0.5292 0.5432 8.9030 0.5317 0.5229 8.9562 0.5411 0.5473 8.9435 0.5492 0.5497 8.9023 0.5325 0.5385 0.5239 0.5347 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 -0.9101 0.4599 0.4657 -0.9504 0.4522 -0.8988 0.4693 0.4508 0.4669 -0.9119 0.4586 -0.9249 0.4648 -0.9125 0.4583 0.4654 -0.9437 0.4512 0.4526 -0.9006 0.4700 0.4698 -0.9522 0.4490 0.4452 -0.8960 0.4708 0.4568 -0.9030 0.4683 0.4771 -0.9562 0.4589 0.4527 -0.9435 0.4508 0.4503 -0.9023 0.4675 0.4615 0.4761 0.4653 1.6380 0.8129 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0.1429 0.7726 0.6610 0.1670 0.1466 0.6722 0.7143 0.1650 0.7623 0.6342 0.1551 0.6656 0.6767 0.1919 0.1538 0.6451 0.7497 0.1165 0.7628 0.6017 0.1317 0.6792 0.6592 0.1857 0.7010 0.6959 0.7639 0.6088 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 5 36 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018787460 -1067.936994485696 1.05318 0.32699 1.38018 -0.14460 -0.20365 -0.34825 -0.77586 0.02449 -0.75136 1.60957 4.09120 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:1.8336,-.287,-3.6897;.7759,-3.3432,-.688;1.1032,-1.2522,-.9172;-1.9061,1.6536,-2.2194;-1.9219,.7024,-1.9976;.7604,2.0634,-2.9635;1.1681,1.2128,-3.2589;-1.0091,1.8032,-2.5743;.9553,2.7022,-3.656;.7203,-4.1059,-.0759;-.0323,-4.6134,-.3948;.8176,-1.8348,-1.6524;-.1438,-1.6376,-1.7153;.6009,1.5655,3.5797;1.1268,2.1084,2.9829;-.2635,1.4763,3.1198;-.3259,-2.8564,2.1527;.0756,-3.3102,1.3818;.355,-2.2418,2.4664;1.6074,-.8559,2.9843;2.5327,-.9038,3.2443;1.2735,.0145,3.3127;-1.2935,2.8832,.1582;-1.5991,2.4429,-.6663;-.3177,2.8806,.0695;1.1725,-.0639,.4279;1.4388,-.3964,1.3157;.2156,.0308,.4986;-1.7239,1.2668,2.183;-2.4924,1.5985,2.6588;-1.5952,1.887,1.4109;-2.2198,-1.2273,1.0485;-2.0654,-.3494,1.4501;-1.5327,-1.8126,1.4411;1.4481,2.6401,-.3041;1.4818,1.7296,.0402;1.3021,2.5128,-1.2607;-1.8059,-1.0482,-1.5509;-2.4664,-1.6026,-1.9786;2.7715,-.2039,-3.4904;-1.9799,-1.124,-.5723;1.4881,-.8912,-2.9976; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.5278516452 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 0.012 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:1.8336,-.287,-3.6897;.7759,-3.3432,-.688;1.1032,-1.2522,-.9172;-1.9061,1.6536,-2.2194;-1.9219,.7024,-1.9976;.7604,2.0634,-2.9635;1.1681,1.2128,-3.2589;-1.0091,1.8032,-2.5743;.9553,2.7022,-3.656;.7203,-4.1059,-.0759;-.0323,-4.6134,-.3948;.8176,-1.8348,-1.6524;-.1438,-1.6376,-1.7153;.6009,1.5655,3.5797;1.1268,2.1084,2.9829;-.2635,1.4763,3.1198;-.3259,-2.8564,2.1527;.0756,-3.3102,1.3818;.355,-2.2418,2.4664;1.6074,-.8559,2.9843;2.5327,-.9038,3.2443;1.2735,.0145,3.3127;-1.2935,2.8832,.1582;-1.5991,2.4429,-.6663;-.3177,2.8806,.0695;1.1725,-.0639,.4279;1.4388,-.3964,1.3157;.2156,.0308,.4986;-1.7239,1.2668,2.183;-2.4924,1.5985,2.6588;-1.5952,1.887,1.4109;-2.2198,-1.2273,1.0485;-2.0654,-.3494,1.4501;-1.5327,-1.8126,1.4411;1.4481,2.6401,-.3041;1.4818,1.7296,.0402;1.3021,2.5128,-1.2607;-1.8059,-1.0482,-1.5509;-2.4664,-1.6026,-1.9786;2.7715,-.2039,-3.4904;-1.9799,-1.124,-.5723;1.4881,-.8912,-2.9976; 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 1613.6382 GEPOL Surface-area 1257.2548 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05041943 1289.52785165 -2357.57827108 -4043.06427550 1685.48600443 -0.10790043 -2129.34039645 1061.28997702 2.00637002 70.000054031758 70.000054031758 140.000108063515 -70.152633320321 -6.264006153517 -76.416639473839 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 8.9101 0.5400 0.5344 8.9505 0.5478 8.8988 0.5307 0.5492 0.5332 8.9119 0.5414 8.9249 0.5352 8.9124 0.5417 0.5346 8.9438 0.5488 0.5474 8.9005 0.5300 0.5301 8.9521 0.5510 0.5548 8.8959 0.5293 0.5431 8.9030 0.5317 0.5229 8.9561 0.5410 0.5473 8.9435 0.5492 0.5498 8.9023 0.5325 0.5386 0.5239 0.5347 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 -0.9101 0.4600 0.4656 -0.9505 0.4522 -0.8988 0.4693 0.4508 0.4668 -0.9119 0.4586 -0.9249 0.4648 -0.9124 0.4583 0.4654 -0.9438 0.4512 0.4526 -0.9005 0.4700 0.4699 -0.9521 0.4490 0.4452 -0.8959 0.4707 0.4569 -0.9030 0.4683 0.4771 -0.9561 0.4590 0.4527 -0.9435 0.4508 0.4502 -0.9023 0.4675 0.4614 0.4761 0.4653 1.6379 0.8129 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0.1430 0.7726 0.6610 0.1671 0.1466 0.6722 0.7141 0.1650 0.7623 0.6341 0.1550 0.6657 0.6768 0.1919 0.1537 0.6452 0.7497 0.1165 0.7628 0.6017 0.1316 0.6792 0.6592 0.1858 0.7010 0.6960 0.7639 0.6088 0 6 0 39 0 41 1 9 1 11 2 11 2 25 3 4 3 7 3 23 4 37 5 6 5 7 5 8 5 36 9 10 9 17 11 12 11 41 12 37 13 14 13 15 13 21 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018787825 -1067.937011106261 1.05976 0.32754 1.38730 -0.13891 -0.20250 -0.34141 -0.77562 0.02517 -0.75044 1.61379 4.10194 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:1.8336,-.287,-3.6897;.7759,-3.3432,-.688;1.1032,-1.2522,-.9172;-1.9061,1.6536,-2.2194;-1.9219,.7024,-1.9976;.7604,2.0634,-2.9635;1.1681,1.2128,-3.2589;-1.0091,1.8032,-2.5743;.9553,2.7022,-3.656;.7203,-4.1059,-.0759;-.0323,-4.6134,-.3948;.8176,-1.8348,-1.6524;-.1438,-1.6376,-1.7153;.6009,1.5655,3.5797;1.1268,2.1084,2.9829;-.2635,1.4763,3.1198;-.3259,-2.8564,2.1527;.0756,-3.3102,1.3818;.355,-2.2418,2.4664;1.6074,-.8559,2.9843;2.5327,-.9038,3.2443;1.2735,.0145,3.3127;-1.2935,2.8832,.1582;-1.5991,2.4429,-.6663;-.3177,2.8806,.0695;1.1725,-.0639,.4279;1.4388,-.3964,1.3157;.2156,.0308,.4986;-1.7239,1.2668,2.183;-2.4924,1.5985,2.6588;-1.5952,1.887,1.4109;-2.2198,-1.2273,1.0485;-2.0654,-.3494,1.4501;-1.5327,-1.8126,1.4411;1.4481,2.6401,-.3041;1.4818,1.7296,.0402;1.3021,2.5128,-1.2607;-1.8059,-1.0482,-1.5509;-2.4664,-1.6026,-1.9786;2.7715,-.2039,-3.4904;-1.9799,-1.124,-.5723;1.4881,-.8912,-2.9976; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.5278516452 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 0.013 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:1.8336,-.287,-3.6897;.7759,-3.3432,-.688;1.1032,-1.2522,-.9172;-1.9061,1.6536,-2.2194;-1.9219,.7024,-1.9976;.7604,2.0634,-2.9635;1.1681,1.2128,-3.2589;-1.0091,1.8032,-2.5743;.9553,2.7022,-3.656;.7203,-4.1059,-.0759;-.0323,-4.6134,-.3948;.8176,-1.8348,-1.6524;-.1438,-1.6376,-1.7153;.6009,1.5655,3.5797;1.1268,2.1084,2.9829;-.2635,1.4763,3.1198;-.3259,-2.8564,2.1527;.0756,-3.3102,1.3818;.355,-2.2418,2.4664;1.6074,-.8559,2.9843;2.5327,-.9038,3.2443;1.2735,.0145,3.3127;-1.2935,2.8832,.1582;-1.5991,2.4429,-.6663;-.3177,2.8806,.0695;1.1725,-.0639,.4279;1.4388,-.3964,1.3157;.2156,.0308,.4986;-1.7239,1.2668,2.183;-2.4924,1.5985,2.6588;-1.5952,1.887,1.4109;-2.2198,-1.2273,1.0485;-2.0654,-.3494,1.4501;-1.5327,-1.8126,1.4411;1.4481,2.6401,-.3041;1.4818,1.7296,.0402;1.3021,2.5128,-1.2607;-1.8059,-1.0482,-1.5509;-2.4664,-1.6026,-1.9786;2.7715,-.2039,-3.4904;-1.9799,-1.124,-.5723;1.4881,-.8912,-2.9976; 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 1613.6382 GEPOL Surface-area 1257.2548 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05042589 1289.52785165 -2357.57827753 -4043.06414012 1685.48586259 -0.10790559 -2129.34030876 1061.28988287 2.00637012 70.000054049599 70.000054049599 140.000108099198 -70.152627664045 -6.264007522474 -76.416635186519 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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