Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H 1 2 1 3 2 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9694,-.1542,.9143;-1.2475,.3032,-.2532;-2.0816,.9418,-1.2484;-.0157,-.9255,-.8949;1.2096,-.4712,.3913;1.7128,.8883,.3546;2.2509,-1.4645,.5757;.4179,-.2981,-2.315;-2.4339,.7047,1.403;-1.2852,-.5984,1.6375;-2.7657,-.8781,.6931;-2.4778,1.8671,-.8238;-2.9367,.332,-1.5699;-1.4952,1.2057,-2.1253;.8899,1.5883,.2255;2.1879,1.1083,1.3129;2.4483,1.0566,-.4391;3.0359,-1.4307,-.1891;1.8303,-2.4716,.5894;2.7251,-1.3038,1.5458; 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 533 RIJ-ON(X) (HFX calculated with O(N)) on functions 533 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 161 ENuc 750.0239945081 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 20 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 9.166e-03 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 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 533 RIJ-ON(X) (HFX calculated with O(N)) on functions 533 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 161 ENuc 749.9377752578 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 9.181e-03 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 6 7 6 34 7 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9694,-.1542,.9143;-1.2475,.3032,-.2532;-2.0816,.9418,-1.2484;-.0157,-.9255,-.8949;1.2096,-.4712,.3913;1.7128,.8883,.3546;2.2509,-1.4645,.5757;.4179,-.2981,-2.315;-2.4339,.7047,1.403;-1.2852,-.5984,1.6375;-2.7657,-.8781,.6931;-2.4778,1.8671,-.8238;-2.9367,.332,-1.5699;-1.4952,1.2057,-2.1253;.8899,1.5883,.2255;2.1879,1.1083,1.3129;2.4483,1.0566,-.4391;3.0359,-1.4307,-.1891;1.8303,-2.4716,.5894;2.7251,-1.3038,1.5458; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9739,-.1548,.9148;-1.2469,.3019,-.2499;-2.0763,.9439,-1.2469;-.0181,-.9306,-.8904;1.2106,-.4727,.3915;1.7099,.8883,.3531;2.2548,-1.4633,.5743;.412,-.3083,-2.3136;-2.437,.705,1.4033;-1.2934,-.6022,1.6396;-2.7719,-.8757,.6901;-2.4711,1.8698,-.8224;-2.9322,.3368,-1.5715;-1.4867,1.2074,-2.1218;.8851,1.5862,.2254;2.1861,1.11,1.3105;2.4435,1.0584,-.4418;3.0392,-1.4266,-.1909;1.8372,-2.4717,.5873;2.7292,-1.3022,1.5442; 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9716,-.1551,.9148;-1.2471,.3035,-.2508;-2.0799,.9427,-1.247;-.0171,-.9269,-.8938;1.211,-.4712,.3899;1.7135,.8887,.3519;2.2522,-1.4641,.5763;.4125,-.3014,-2.3155;-2.4362,.7034,1.4038;-1.2892,-.6009,1.6387;-2.7683,-.8779,.6909;-2.4768,1.8676,-.8222;-2.9345,.333,-1.5701;-1.4925,1.208,-2.1228;.8911,1.5887,.221;2.1871,1.11,1.3107;2.4503,1.0564,-.4405;3.0403,-1.4279,-.1852;1.8328,-2.4717,.586;2.7225,-1.3052,1.5486; 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9642,-.1487,.9157;-1.2456,.3071,-.2548;-2.085,.9388,-1.2504;-.0165,-.9244,-.8986;1.2101,-.4732,.3882;1.7118,.8869,.3571;2.2509,-1.4662,.5746;.4154,-.2968,-2.3185;-2.4291,.7107,1.403;-1.2776,-.5894,1.6387;-2.7598,-.8744,.698;-2.4835,1.864,-.8278;-2.9388,.3247,-1.567;-1.5026,1.2028,-2.1299;.8898,1.5873,.2253;2.1812,1.1053,1.3187;2.452,1.0579,-.4316;3.044,-1.4238,-.1813;1.8329,-2.4745,.5741;2.7147,-1.3141,1.5513; 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9679,-.1527,.9153;-1.2462,.3058,-.2521;-2.0828,.9409,-1.2478;-.0168,-.9251,-.8968;1.2109,-.4715,.388;1.714,.888,.3527;2.2508,-1.4649,.5766;.4125,-.2982,-2.3178;-2.4333,.7057,1.4039;-1.2833,-.596,1.6387;-2.7635,-.8772,.6938;-2.4817,1.8651,-.8235;-2.9361,.3283,-1.5686;-1.4979,1.2072,-2.125;.8926,1.5887,.219;2.184,1.1088,1.3135;2.4541,1.0557,-.4367;3.0437,-1.425,-.1797;1.8318,-2.4728,.5784;2.715,-1.3109,1.5527; -2744.000298115390 -2744.000283290335 -2744.000294229098 -2744.000300311346 -2744.000298551908 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H -0.275024 -0.324951 -0.276354 0.839077 -0.326410 -0.273372 -0.272358 -0.572081 0.128177 0.132487 0.103570 0.124932 0.101439 0.147612 0.139449 0.123771 0.115300 0.111471 0.126043 0.127220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H 6.4993 7.5613 6.5075 32.8913 7.5628 6.5036 6.4977 8.6934 0.7702 0.7600 0.8014 0.7766 0.8081 0.7296 0.7460 0.7811 0.7812 0.7853 0.7741 0.7695 6.0000 7.0000 6.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4993 -0.5613 -0.5075 1.1087 -0.5628 -0.5036 -0.4977 -0.6934 0.2298 0.2400 0.1986 0.2234 0.1919 0.2704 0.2540 0.2189 0.2188 0.2147 0.2259 0.2305 3.6991 2.8975 3.6917 3.5067 2.9040 3.6940 3.7019 1.8670 0.9073 0.9155 0.9093 0.9077 0.9118 0.9123 0.9152 0.9108 0.9058 0.9031 0.9152 0.9065 3.6991 2.8975 3.6917 3.5067 2.9040 3.6940 3.7019 1.8670 0.9073 0.9155 0.9093 0.9077 0.9118 0.9123 0.9152 0.9108 0.9058 0.9031 0.9152 0.9065 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9680 0.9133 0.9139 0.9075 0.9634 0.8739 0.9137 0.9109 0.8976 0.8985 1.6463 0.9488 0.9697 0.9066 0.9168 0.9067 0.9026 0.9229 0.9143 0 1 0 8 0 9 0 10 1 2 1 3 2 11 2 12 2 13 3 4 3 7 4 5 4 6 5 14 5 15 5 16 6 17 6 18 6 19 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H -0.499286 -0.561335 -0.507521 1.108672 -0.562784 -0.503633 -0.497665 -0.693359 0.229825 0.240010 0.198584 0.223363 0.191916 0.270431 0.254028 0.218913 0.218834 0.214675 0.225853 0.230478 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12397.5842 -1600.6455 -1435.8213 -1435.8134 -1435.7628 -529.2299 -398.7795 -398.7099 -284.8696 -284.7790 -284.5538 -284.5068 -223.4506 -165.9705 -165.9588 -165.7883 -64.1146 -64.0923 -63.9565 -63.9109 -63.8709 -29.6903 -27.5498 -27.3793 -21.7875 -21.7590 -21.2888 -19.0712 -17.4702 -15.2787 -14.7319 -14.3386 -14.0363 -13.8245 -13.7440 -12.3614 -12.3286 -11.8866 -11.7040 -11.6078 -11.3727 -11.0703 -9.1453 -8.5554 -7.7088 -7.2234 0.9283 1.7700 3.0425 3.6072 4.4343 4.9844 5.2231 5.3945 5.6139 5.8058 5.9261 6.0210 6.3332 6.4863 6.5942 6.8010 6.9528 7.2689 7.5332 9.7369 11.4761 12.3697 12.9660 13.2057 13.7717 13.9469 14.8538 15.1252 15.2637 15.6947 16.4637 17.3495 18.0696 18.1537 18.7624 19.3804 20.7368 21.0232 22.2330 22.8709 25.3351 25.5906 25.7069 26.6364 26.9278 27.2995 27.6133 27.7284 28.0745 28.2969 28.7346 28.8381 29.0057 29.7665 30.1054 30.5872 31.0445 31.2390 31.4192 33.1382 33.8353 33.9559 34.5715 37.8826 39.0028 40.7950 41.2321 41.4302 41.8149 45.6324 46.2223 50.6400 51.3112 51.8922 52.2370 52.8118 54.2677 54.9649 55.6177 56.0535 56.5963 56.8887 57.0328 57.6641 58.5835 58.6535 59.2919 60.4657 61.6065 61.9589 63.0204 63.3756 63.7800 64.5891 68.4750 68.9692 69.3194 69.8281 70.4030 72.7717 73.2715 75.6846 76.8565 90.2086 90.7583 92.7249 94.7898 97.3810 372.8836 373.2837 376.2681 376.5582 523.7371 524.3649 697.0431 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9683,-.1527,.9154;-1.2462,.3056,-.2518;-2.0822,.9412,-1.2477;-.017,-.9257,-.8962;1.211,-.4716,.388;1.7137,.888,.3526;2.2511,-1.4648,.5765;.4122,-.2994,-2.3175;-2.4337,.7057,1.4039;-1.284,-.5963,1.6389;-2.764,-.8771,.6937;-2.4814,1.8653,-.8231;-2.9354,.3288,-1.5692;-1.4968,1.2077,-2.1244;.892,1.5884,.219;2.184,1.1091,1.3131;2.4534,1.0558,-.4372;3.0438,-1.4247,-.18;1.8323,-2.4728,.5784;2.7155,-1.3107,1.5525; -2744.03086073 750.02399451 -3494.05485524 -5301.51204198 1807.45718674 -5483.73041508 2739.69955435 2.00158094 46.000018383233 46.000018383233 92.000036766466 -74.303870978060 -4.667121478067 -78.970992456128 -0.010911629 -0.010911927 -0.010909035 -0.010911238 -0.010909373 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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